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 3ipj_1_B DATA FIRST_RESID 1 DATA SEQUENCE SNANKYNKIA NELIKIIGED NIISITHCAT RLRVMVKDRE IINDKKVEKV DATA SEQUENCE DEVKGVFFTS GQYQIILGTG IVNKVYAEVE KMGLKTLSKK EQDEL 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 0.000 174.574 174.600 -0.043 0.000 1.055 1 S CA 0.000 58.172 58.200 -0.048 0.000 1.107 1 S CB 0.000 63.147 63.200 -0.088 0.000 0.593 2 N N 0.775 119.446 118.700 -0.049 0.000 2.371 2 N HA 0.254 4.988 4.740 -0.011 0.000 0.243 2 N C 1.158 176.642 175.510 -0.044 0.000 1.287 2 N CA 0.455 53.484 53.050 -0.036 0.000 0.911 2 N CB 0.551 39.019 38.487 -0.032 0.000 1.142 2 N HN 0.792 nan 8.380 nan 0.000 0.451 3 A N 1.231 124.046 122.820 -0.008 0.000 2.216 3 A HA -0.161 4.153 4.320 -0.011 0.000 0.214 3 A C 1.306 178.901 177.584 0.018 0.000 1.160 3 A CA 0.926 52.978 52.037 0.026 0.000 0.725 3 A CB -0.496 18.529 19.000 0.041 0.000 0.784 3 A HN 0.763 nan 8.150 nan 0.000 0.472 4 N N 0.084 118.769 118.700 -0.025 0.000 2.398 4 N HA -0.068 4.665 4.740 -0.011 0.000 0.188 4 N C 1.054 176.506 175.510 -0.096 0.000 1.122 4 N CA 0.791 53.824 53.050 -0.029 0.000 0.866 4 N CB -0.297 38.175 38.487 -0.025 0.000 0.970 4 N HN 0.586 nan 8.380 nan 0.000 0.462 5 K N 0.438 120.700 120.400 -0.231 0.000 2.044 5 K HA -0.210 4.103 4.320 -0.011 0.000 0.210 5 K C 0.908 177.254 176.600 -0.424 0.000 1.049 5 K CA 1.554 57.592 56.287 -0.416 0.000 0.927 5 K CB -0.187 31.892 32.500 -0.701 0.000 0.713 5 K HN 0.152 nan 8.250 nan 0.000 0.443 6 Y N 0.807 121.106 120.300 -0.001 0.000 2.263 6 Y HA -0.092 4.451 4.550 -0.011 0.000 0.292 6 Y C 2.282 178.181 175.900 -0.003 0.000 1.130 6 Y CA 1.019 59.119 58.100 -0.001 0.000 1.179 6 Y CB -0.782 37.678 38.460 0.000 0.000 0.998 6 Y HN 0.270 nan 8.280 nan 0.000 0.532 7 N N 1.147 119.909 118.700 0.104 0.000 2.069 7 N HA -0.222 4.512 4.740 -0.011 0.000 0.191 7 N C 1.597 177.119 175.510 0.019 0.000 1.031 7 N CA 1.572 54.652 53.050 0.050 0.000 0.852 7 N CB -0.056 38.450 38.487 0.031 0.000 1.018 7 N HN 0.359 nan 8.380 nan 0.000 0.423 8 K N 0.435 120.828 120.400 -0.012 0.000 2.026 8 K HA -0.053 4.261 4.320 -0.011 0.000 0.208 8 K C 2.252 178.848 176.600 -0.007 0.000 1.048 8 K CA 1.181 57.455 56.287 -0.021 0.000 0.929 8 K CB -0.079 32.392 32.500 -0.048 0.000 0.713 8 K HN 0.226 nan 8.250 nan 0.000 0.439 9 I N 0.785 121.356 120.570 0.001 0.000 2.127 9 I HA -0.318 3.845 4.170 -0.011 0.000 0.241 9 I C 2.470 178.613 176.117 0.043 0.000 1.075 9 I CA 1.347 62.665 61.300 0.030 0.000 1.334 9 I CB -0.439 37.603 38.000 0.070 0.000 1.040 9 I HN 0.183 nan 8.210 nan 0.000 0.405 10 A N 0.800 123.652 122.820 0.053 0.000 1.933 10 A HA -0.247 4.066 4.320 -0.011 0.000 0.218 10 A C 2.025 179.621 177.584 0.022 0.000 1.175 10 A CA 2.320 54.382 52.037 0.041 0.000 0.628 10 A CB -1.072 17.948 19.000 0.033 0.000 0.814 10 A HN 0.522 nan 8.150 nan 0.000 0.444 11 N N -0.542 118.166 118.700 0.014 0.000 2.106 11 N HA -0.144 4.589 4.740 -0.011 0.000 0.188 11 N C 1.740 177.253 175.510 0.004 0.000 1.029 11 N CA 1.450 54.503 53.050 0.004 0.000 0.848 11 N CB -0.198 38.289 38.487 -0.000 0.000 1.007 11 N HN 0.631 nan 8.380 nan 0.000 0.423 12 E N 0.923 121.126 120.200 0.006 0.000 2.077 12 E HA -0.155 4.189 4.350 -0.011 0.000 0.193 12 E C 1.992 178.598 176.600 0.010 0.000 0.989 12 E CA 0.805 57.209 56.400 0.005 0.000 0.800 12 E CB -0.122 29.581 29.700 0.005 0.000 0.746 12 E HN 0.333 nan 8.360 nan 0.000 0.452 13 L N 0.800 122.038 121.223 0.024 0.000 2.012 13 L HA -0.213 4.121 4.340 -0.011 0.000 0.210 13 L C 2.458 179.336 176.870 0.012 0.000 1.073 13 L CA 0.740 55.601 54.840 0.034 0.000 0.748 13 L CB -0.474 41.623 42.059 0.062 0.000 0.891 13 L HN 0.216 nan 8.230 nan 0.000 0.431 14 I N 0.241 120.816 120.570 0.009 0.000 2.286 14 I HA -0.276 3.888 4.170 -0.011 0.000 0.248 14 I C 2.570 178.676 176.117 -0.017 0.000 1.115 14 I CA 1.428 62.726 61.300 -0.004 0.000 1.392 14 I CB -0.928 37.070 38.000 -0.003 0.000 1.065 14 I HN 0.318 nan 8.210 nan 0.000 0.418 15 K N 1.529 121.920 120.400 -0.014 0.000 2.009 15 K HA -0.173 4.141 4.320 -0.011 0.000 0.210 15 K C 2.116 178.698 176.600 -0.030 0.000 1.049 15 K CA 1.659 57.934 56.287 -0.019 0.000 0.929 15 K CB -0.157 32.335 32.500 -0.014 0.000 0.714 15 K HN 0.206 nan 8.250 nan 0.000 0.440 16 I N 0.580 121.131 120.570 -0.032 0.000 2.252 16 I HA -0.237 3.926 4.170 -0.011 0.000 0.245 16 I C 2.222 178.286 176.117 -0.088 0.000 1.102 16 I CA 1.063 62.335 61.300 -0.047 0.000 1.385 16 I CB -0.174 37.806 38.000 -0.032 0.000 1.064 16 I HN 0.192 nan 8.210 nan 0.000 0.414 17 I N 0.419 120.926 120.570 -0.104 0.000 2.315 17 I HA -0.051 4.113 4.170 -0.011 0.000 0.248 17 I C 0.962 177.015 176.117 -0.107 0.000 1.117 17 I CA 0.827 62.029 61.300 -0.163 0.000 1.404 17 I CB -0.554 37.358 38.000 -0.146 0.000 1.071 17 I HN 0.423 nan 8.210 nan 0.000 0.419 18 G N 1.452 110.213 108.800 -0.066 0.000 3.434 18 G HA2 -0.172 3.782 3.960 -0.011 0.000 0.686 18 G HA3 -0.172 3.782 3.960 -0.011 0.000 0.686 18 G C 0.228 175.109 174.900 -0.032 0.000 1.099 18 G CA -0.093 44.979 45.100 -0.046 0.000 0.931 18 G HN 0.345 nan 8.290 nan 0.000 0.520 19 E N 0.983 121.170 120.200 -0.022 0.000 2.077 19 E HA -0.192 4.152 4.350 -0.011 0.000 0.193 19 E C 2.002 178.597 176.600 -0.010 0.000 0.989 19 E CA 1.601 57.993 56.400 -0.014 0.000 0.800 19 E CB 0.070 29.763 29.700 -0.012 0.000 0.746 19 E HN 0.630 nan 8.360 nan 0.000 0.452 20 D N -0.337 120.056 120.400 -0.011 0.000 2.336 20 D HA -0.106 4.528 4.640 -0.011 0.000 0.229 20 D C 1.011 177.307 176.300 -0.007 0.000 1.061 20 D CA 0.190 54.186 54.000 -0.007 0.000 0.875 20 D CB -0.340 40.456 40.800 -0.007 0.000 0.904 20 D HN 0.028 nan 8.370 nan 0.000 0.525 21 N N 0.012 118.705 118.700 -0.013 0.000 2.336 21 N HA 0.116 4.850 4.740 -0.011 0.000 0.189 21 N C -0.489 175.024 175.510 0.005 0.000 1.113 21 N CA -0.115 52.927 53.050 -0.014 0.000 0.858 21 N CB 0.049 38.512 38.487 -0.040 0.000 0.970 21 N HN 0.248 nan 8.380 nan 0.000 0.471 22 I N 1.037 121.614 120.570 0.012 0.000 2.330 22 I HA 0.213 4.376 4.170 -0.011 0.000 0.289 22 I C 1.002 177.140 176.117 0.036 0.000 1.001 22 I CA -0.455 60.863 61.300 0.030 0.000 1.193 22 I CB 1.568 39.583 38.000 0.026 0.000 1.345 22 I HN -0.048 nan 8.210 nan 0.000 0.461 23 I N 3.755 124.355 120.570 0.050 0.000 2.296 23 I HA -0.043 4.121 4.170 -0.011 0.000 0.242 23 I C 0.751 176.897 176.117 0.048 0.000 1.087 23 I CA 0.783 62.111 61.300 0.047 0.000 1.393 23 I CB 0.059 38.091 38.000 0.054 0.000 1.093 23 I HN 0.723 nan 8.210 nan 0.000 0.421 24 S N -0.453 115.285 115.700 0.062 0.000 2.595 24 S HA 0.603 5.066 4.470 -0.011 0.000 0.270 24 S C -1.036 173.620 174.600 0.094 0.000 1.145 24 S CA -0.946 57.294 58.200 0.068 0.000 0.825 24 S CB 1.651 64.888 63.200 0.061 0.000 1.107 24 S HN 0.044 nan 8.310 nan 0.000 0.461 25 I N 1.122 121.763 120.570 0.119 0.000 2.545 25 I HA 0.653 4.817 4.170 -0.011 0.000 0.292 25 I C -0.151 176.129 176.117 0.272 0.000 1.040 25 I CA -0.420 60.988 61.300 0.180 0.000 1.068 25 I CB 2.391 40.495 38.000 0.174 0.000 1.251 25 I HN 0.793 nan 8.210 nan 0.000 0.424 26 T N 3.756 118.450 114.554 0.233 0.000 2.888 26 T HA 0.570 4.913 4.350 -0.011 0.000 0.288 26 T C -1.388 173.371 174.700 0.098 0.000 1.063 26 T CA -0.433 61.745 62.100 0.131 0.000 1.010 26 T CB 1.491 70.371 68.868 0.021 0.000 1.214 26 T HN 0.801 nan 8.240 nan 0.000 0.533 27 H N -1.013 117.935 119.070 -0.204 0.000 3.016 27 H HA 0.669 5.218 4.556 -0.011 0.000 0.362 27 H C -0.517 174.716 175.328 -0.160 0.000 1.233 27 H CA -0.943 55.002 56.048 -0.172 0.000 1.124 27 H CB 0.842 30.468 29.762 -0.226 0.000 1.850 27 H HN 0.945 nan 8.280 nan 0.000 0.549 28 C N 0.574 119.942 119.300 0.113 0.000 3.156 28 C HA 0.840 5.294 4.460 -0.011 0.000 0.376 28 C C 2.205 177.293 174.990 0.163 0.000 2.688 28 C CA 0.097 59.147 59.018 0.054 0.000 1.735 28 C CB 0.472 28.219 27.740 0.011 0.000 2.823 28 C HN 0.989 nan 8.230 nan 0.000 0.483 29 A N 0.221 123.082 122.820 0.068 0.000 1.972 29 A HA 0.044 4.358 4.320 -0.011 0.000 0.219 29 A C 1.933 179.537 177.584 0.033 0.000 1.169 29 A CA 2.928 54.995 52.037 0.049 0.000 0.635 29 A CB -1.229 17.783 19.000 0.020 0.000 0.810 29 A HN 1.473 nan 8.150 nan 0.000 0.446 30 T N -5.189 109.386 114.554 0.036 0.000 3.041 30 T HA 0.382 4.726 4.350 -0.011 0.000 0.276 30 T C 0.433 175.149 174.700 0.027 0.000 0.948 30 T CA -0.446 61.666 62.100 0.020 0.000 0.885 30 T CB 0.249 69.131 68.868 0.023 0.000 1.175 30 T HN 0.336 nan 8.240 nan 0.000 0.529 31 R N 0.546 121.075 120.500 0.048 0.000 2.686 31 R HA 0.655 4.988 4.340 -0.011 0.000 0.283 31 R C -1.803 174.551 176.300 0.089 0.000 0.978 31 R CA -0.992 55.143 56.100 0.058 0.000 0.897 31 R CB 2.260 32.597 30.300 0.062 0.000 1.192 31 R HN 0.101 nan 8.270 nan 0.000 0.457 32 L N 2.715 123.996 121.223 0.098 0.000 2.290 32 L HA 0.323 4.656 4.340 -0.011 0.000 0.284 32 L C -0.497 176.462 176.870 0.149 0.000 1.078 32 L CA 0.232 55.165 54.840 0.155 0.000 0.815 32 L CB 0.523 42.676 42.059 0.158 0.000 1.162 32 L HN 0.449 nan 8.230 nan 0.000 0.435 33 R N 4.463 125.059 120.500 0.159 0.000 2.288 33 R HA 0.573 4.906 4.340 -0.011 0.000 0.326 33 R C -1.375 175.016 176.300 0.152 0.000 0.959 33 R CA -0.682 55.493 56.100 0.124 0.000 0.834 33 R CB 1.578 31.921 30.300 0.072 0.000 1.157 33 R HN 0.433 nan 8.270 nan 0.000 0.470 34 V N 4.791 124.814 119.914 0.183 0.000 2.334 34 V HA 0.285 4.398 4.120 -0.011 0.000 0.281 34 V C 0.209 176.413 176.094 0.184 0.000 1.016 34 V CA -0.771 61.643 62.300 0.190 0.000 0.832 34 V CB 1.546 33.503 31.823 0.224 0.000 0.999 34 V HN 0.688 nan 8.190 nan 0.000 0.439 35 M N 5.962 125.642 119.600 0.134 0.000 2.194 35 M HA 0.277 4.750 4.480 -0.011 0.000 0.347 35 M C -0.218 176.170 176.300 0.147 0.000 1.439 35 M CA 0.221 55.597 55.300 0.128 0.000 1.131 35 M CB 0.905 33.556 32.600 0.086 0.000 1.733 35 M HN 0.623 nan 8.290 nan 0.000 0.467 36 V N 2.491 122.530 119.914 0.208 0.000 2.732 36 V HA 0.496 4.610 4.120 -0.011 0.000 0.310 36 V C 0.940 177.113 176.094 0.131 0.000 1.053 36 V CA -0.862 61.532 62.300 0.157 0.000 0.957 36 V CB 1.821 33.740 31.823 0.161 0.000 1.018 36 V HN 0.813 nan 8.190 nan 0.000 0.452 37 K N 0.440 120.880 120.400 0.066 0.000 2.116 37 K HA 0.094 4.408 4.320 -0.011 0.000 0.203 37 K C -0.046 176.572 176.600 0.029 0.000 1.052 37 K CA 1.400 57.716 56.287 0.048 0.000 0.952 37 K CB 0.131 32.645 32.500 0.023 0.000 0.729 37 K HN 0.880 nan 8.250 nan 0.000 0.446 38 D N -0.235 120.163 120.400 -0.004 0.000 2.319 38 D HA 0.059 4.693 4.640 -0.011 0.000 0.237 38 D C 0.153 176.386 176.300 -0.111 0.000 1.353 38 D CA -0.372 53.598 54.000 -0.050 0.000 0.992 38 D CB 0.816 41.590 40.800 -0.044 0.000 1.368 38 D HN -0.045 nan 8.370 nan 0.000 0.564 39 R N 2.238 122.614 120.500 -0.207 0.000 2.235 39 R HA 0.095 4.428 4.340 -0.011 0.000 0.213 39 R C 0.872 177.045 176.300 -0.212 0.000 1.059 39 R CA 1.161 57.087 56.100 -0.290 0.000 0.997 39 R CB -0.344 29.554 30.300 -0.670 0.000 0.884 39 R HN 0.309 nan 8.270 nan 0.000 0.462 40 E N 1.112 121.211 120.200 -0.169 0.000 2.338 40 E HA -0.056 4.288 4.350 -0.011 0.000 0.197 40 E C 1.304 177.854 176.600 -0.083 0.000 1.007 40 E CA 1.219 57.553 56.400 -0.110 0.000 0.849 40 E CB -0.095 29.554 29.700 -0.086 0.000 0.774 40 E HN 0.707 nan 8.360 nan 0.000 0.506 41 I N -1.739 118.776 120.570 -0.091 0.000 3.904 41 I HA 0.233 4.397 4.170 -0.011 0.000 0.333 41 I C 0.141 176.200 176.117 -0.097 0.000 1.361 41 I CA -0.190 61.064 61.300 -0.077 0.000 1.116 41 I CB 0.217 38.178 38.000 -0.066 0.000 1.028 41 I HN -0.158 nan 8.210 nan 0.000 0.398 42 I N 2.505 122.995 120.570 -0.132 0.000 2.315 42 I HA 0.202 4.365 4.170 -0.011 0.000 0.291 42 I C 0.138 176.203 176.117 -0.086 0.000 1.006 42 I CA -0.350 60.845 61.300 -0.175 0.000 1.265 42 I CB 0.866 38.626 38.000 -0.400 0.000 1.387 42 I HN 0.123 nan 8.210 nan 0.000 0.475 43 N N 6.099 124.765 118.700 -0.056 0.000 2.421 43 N HA -0.011 4.723 4.740 -0.011 0.000 0.260 43 N C 0.509 176.041 175.510 0.037 0.000 1.173 43 N CA 0.053 53.098 53.050 -0.008 0.000 0.960 43 N CB 0.600 39.080 38.487 -0.010 0.000 1.273 43 N HN 0.479 nan 8.380 nan 0.000 0.497 44 D N 2.674 123.127 120.400 0.089 0.000 2.149 44 D HA -0.167 4.467 4.640 -0.011 0.000 0.198 44 D C 1.371 177.719 176.300 0.079 0.000 0.990 44 D CA 1.219 55.309 54.000 0.150 0.000 0.839 44 D CB 0.395 41.278 40.800 0.139 0.000 0.948 44 D HN 0.471 nan 8.370 nan 0.000 0.460 45 K N 1.059 121.486 120.400 0.045 0.000 2.097 45 K HA -0.058 4.255 4.320 -0.011 0.000 0.206 45 K C 1.984 178.597 176.600 0.021 0.000 1.049 45 K CA 0.698 56.999 56.287 0.024 0.000 0.933 45 K CB -0.192 32.317 32.500 0.015 0.000 0.717 45 K HN 0.261 nan 8.250 nan 0.000 0.442 46 K N 0.624 121.038 120.400 0.022 0.000 2.025 46 K HA -0.048 4.265 4.320 -0.011 0.000 0.207 46 K C 2.210 178.827 176.600 0.028 0.000 1.049 46 K CA 1.070 57.367 56.287 0.017 0.000 0.933 46 K CB -0.351 32.153 32.500 0.007 0.000 0.714 46 K HN -0.133 nan 8.250 nan 0.000 0.438 47 V N 2.162 122.108 119.914 0.052 0.000 2.282 47 V HA -0.266 3.848 4.120 -0.011 0.000 0.249 47 V C 2.000 178.127 176.094 0.055 0.000 1.057 47 V CA 1.871 64.219 62.300 0.079 0.000 1.032 47 V CB -0.534 31.394 31.823 0.176 0.000 0.645 47 V HN 0.363 nan 8.190 nan 0.000 0.447 48 E N -0.391 119.831 120.200 0.038 0.000 2.267 48 E HA -0.228 4.116 4.350 -0.011 0.000 0.197 48 E C 2.133 178.734 176.600 0.002 0.000 0.998 48 E CA 0.959 57.361 56.400 0.004 0.000 0.830 48 E CB -0.098 29.596 29.700 -0.011 0.000 0.751 48 E HN 0.594 nan 8.360 nan 0.000 0.491 49 K N 0.203 120.608 120.400 0.008 0.000 2.365 49 K HA 0.051 4.364 4.320 -0.011 0.000 0.197 49 K C 0.276 176.878 176.600 0.003 0.000 1.042 49 K CA -0.024 56.264 56.287 0.003 0.000 0.987 49 K CB 0.532 33.033 32.500 0.002 0.000 0.779 49 K HN -0.076 nan 8.250 nan 0.000 0.484 50 V N 2.964 122.885 119.914 0.011 0.000 2.673 50 V HA -0.087 4.027 4.120 -0.011 0.000 0.303 50 V C 0.344 176.442 176.094 0.007 0.000 1.046 50 V CA -0.357 61.949 62.300 0.011 0.000 1.126 50 V CB 0.533 32.370 31.823 0.023 0.000 0.934 50 V HN 0.285 nan 8.190 nan 0.000 0.487 51 D N 4.405 124.803 120.400 -0.002 0.000 2.648 51 D HA -0.090 4.544 4.640 -0.011 0.000 0.229 51 D C 1.052 177.359 176.300 0.011 0.000 1.119 51 D CA 0.848 54.843 54.000 -0.008 0.000 0.850 51 D CB 0.385 41.165 40.800 -0.033 0.000 1.169 51 D HN 0.722 nan 8.370 nan 0.000 0.489 52 E N 0.224 120.433 120.200 0.015 0.000 3.870 52 E HA -0.201 4.143 4.350 -0.011 0.000 0.329 52 E C -0.041 176.576 176.600 0.028 0.000 0.702 52 E CA 0.736 57.156 56.400 0.034 0.000 1.174 52 E CB -1.702 28.043 29.700 0.075 0.000 1.619 52 E HN 0.326 nan 8.360 nan 0.000 0.441 53 V N 2.408 122.334 119.914 0.020 0.000 2.446 53 V HA -0.026 4.087 4.120 -0.011 0.000 0.276 53 V C 1.692 177.779 176.094 -0.012 0.000 1.030 53 V CA 0.925 63.230 62.300 0.009 0.000 1.033 53 V CB 0.971 32.802 31.823 0.014 0.000 0.993 53 V HN 0.142 nan 8.190 nan 0.000 0.477 54 K N 3.443 123.829 120.400 -0.024 0.000 2.314 54 K HA 0.356 4.670 4.320 -0.011 0.000 0.198 54 K C 0.841 177.389 176.600 -0.086 0.000 1.045 54 K CA 0.722 56.985 56.287 -0.039 0.000 0.988 54 K CB 0.502 32.986 32.500 -0.027 0.000 0.783 54 K HN 0.879 nan 8.250 nan 0.000 0.484 55 G N 0.511 109.237 108.800 -0.122 0.000 2.325 55 G HA2 0.304 4.258 3.960 -0.011 0.000 0.297 55 G HA3 0.304 4.258 3.960 -0.011 0.000 0.297 55 G C -1.846 172.883 174.900 -0.284 0.000 1.448 55 G CA -0.597 44.365 45.100 -0.230 0.000 0.838 55 G HN 0.024 nan 8.290 nan 0.000 0.579 56 V N -2.244 117.425 119.914 -0.408 0.000 2.789 56 V HA 0.965 5.079 4.120 -0.011 0.000 0.311 56 V C -1.368 174.400 176.094 -0.543 0.000 1.073 56 V CA -1.214 60.850 62.300 -0.393 0.000 0.921 56 V CB 1.665 33.340 31.823 -0.247 0.000 1.009 56 V HN 0.883 nan 8.190 nan 0.000 0.426 57 F N 3.775 123.587 119.950 -0.230 0.000 2.588 57 F HA 0.783 5.305 4.527 -0.009 0.000 0.314 57 F C -0.722 174.953 175.800 -0.208 0.000 1.069 57 F CA -1.172 56.736 58.000 -0.155 0.000 0.931 57 F CB 2.283 41.221 39.000 -0.104 0.000 1.260 57 F HN 0.750 nan 8.300 nan 0.000 0.465 58 F N 1.526 121.492 119.950 0.026 0.000 2.529 58 F HA 0.684 5.204 4.527 -0.011 0.000 0.320 58 F C -0.616 175.207 175.800 0.038 0.000 1.118 58 F CA -0.227 57.773 58.000 0.001 0.000 0.915 58 F CB 1.680 40.734 39.000 0.090 0.000 1.161 58 F HN 0.451 nan 8.300 nan 0.000 0.445 59 T N 2.994 117.148 114.554 -0.667 0.000 2.932 59 T HA 0.415 4.759 4.350 -0.011 0.000 0.318 59 T C -0.514 173.798 174.700 -0.647 0.000 1.265 59 T CA -0.006 61.796 62.100 -0.498 0.000 1.036 59 T CB 1.163 69.895 68.868 -0.226 0.000 1.209 59 T HN 0.908 nan 8.240 nan 0.000 0.484 60 S N 1.822 117.288 115.700 -0.391 0.000 3.641 60 S HA -0.146 4.317 4.470 -0.011 0.000 0.346 60 S C 1.371 175.806 174.600 -0.276 0.000 1.074 60 S CA 1.534 59.591 58.200 -0.238 0.000 1.026 60 S CB -1.872 61.227 63.200 -0.168 0.000 0.908 60 S HN 2.330 nan 8.310 nan 0.000 0.479 61 G N -0.267 108.295 108.800 -0.397 0.000 2.184 61 G HA2 -0.329 3.624 3.960 -0.011 0.000 0.264 61 G HA3 -0.329 3.624 3.960 -0.011 0.000 0.264 61 G C -0.272 174.531 174.900 -0.162 0.000 0.975 61 G CA 0.635 45.686 45.100 -0.083 0.000 0.642 61 G HN 0.769 nan 8.290 nan 0.000 0.536 62 Q N -0.509 119.012 119.800 -0.466 0.000 2.325 62 Q HA 0.568 4.901 4.340 -0.011 0.000 0.262 62 Q C -0.856 175.063 176.000 -0.134 0.000 0.968 62 Q CA -0.954 54.745 55.803 -0.173 0.000 0.877 62 Q CB 1.691 30.356 28.738 -0.121 0.000 1.253 62 Q HN 0.327 nan 8.270 nan 0.000 0.448 63 Y N 2.776 123.165 120.300 0.148 0.000 2.486 63 Y HA 0.079 4.627 4.550 -0.004 0.000 0.348 63 Y C -0.398 175.591 175.900 0.149 0.000 1.000 63 Y CA 0.132 58.399 58.100 0.278 0.000 1.253 63 Y CB 0.694 39.332 38.460 0.296 0.000 1.140 63 Y HN 0.501 nan 8.280 nan 0.000 0.526 64 Q N 6.948 126.641 119.800 -0.178 0.000 2.333 64 Q HA 0.477 4.810 4.340 -0.011 0.000 0.265 64 Q C -1.194 174.753 176.000 -0.088 0.000 0.989 64 Q CA -0.653 55.124 55.803 -0.042 0.000 0.842 64 Q CB 2.183 30.928 28.738 0.012 0.000 1.262 64 Q HN 0.674 nan 8.270 nan 0.000 0.451 65 I N 3.680 124.264 120.570 0.022 0.000 2.355 65 I HA 0.326 4.490 4.170 -0.011 0.000 0.288 65 I C -0.358 175.770 176.117 0.018 0.000 0.999 65 I CA -0.596 60.715 61.300 0.018 0.000 1.163 65 I CB 1.367 39.431 38.000 0.107 0.000 1.316 65 I HN 0.458 nan 8.210 nan 0.000 0.454 66 I N 7.185 127.742 120.570 -0.022 0.000 2.379 66 I HA 0.142 4.306 4.170 -0.011 0.000 0.290 66 I C 0.703 176.821 176.117 0.002 0.000 1.063 66 I CA 0.218 61.515 61.300 -0.006 0.000 1.351 66 I CB 0.673 38.656 38.000 -0.029 0.000 1.410 66 I HN 0.624 nan 8.210 nan 0.000 0.505 67 L N 5.519 126.750 121.223 0.014 0.000 2.878 67 L HA 0.442 4.776 4.340 -0.011 0.000 0.253 67 L C 0.945 177.823 176.870 0.014 0.000 1.135 67 L CA -0.079 54.773 54.840 0.021 0.000 0.943 67 L CB 0.221 42.296 42.059 0.028 0.000 1.307 67 L HN 0.903 nan 8.230 nan 0.000 0.545 68 G N 1.006 109.810 108.800 0.006 0.000 2.781 68 G HA2 -0.221 3.732 3.960 -0.011 0.000 0.683 68 G HA3 -0.221 3.732 3.960 -0.011 0.000 0.683 68 G C 0.002 174.894 174.900 -0.013 0.000 1.390 68 G CA -0.414 44.688 45.100 0.003 0.000 0.850 68 G HN 0.185 nan 8.290 nan 0.000 0.557 69 T N -0.637 113.910 114.554 -0.011 0.000 2.932 69 T HA 0.545 4.889 4.350 -0.011 0.000 0.312 69 T C 2.048 176.725 174.700 -0.039 0.000 1.071 69 T CA 1.446 63.533 62.100 -0.022 0.000 1.128 69 T CB 1.256 70.118 68.868 -0.010 0.000 0.984 69 T HN 2.762 nan 8.240 nan 0.000 0.549 70 G N 2.771 111.534 108.800 -0.063 0.000 4.148 70 G HA2 -0.343 3.610 3.960 -0.011 0.000 0.221 70 G HA3 -0.343 3.610 3.960 -0.011 0.000 0.221 70 G C 0.981 175.786 174.900 -0.158 0.000 1.373 70 G CA 0.349 45.394 45.100 -0.091 0.000 0.940 70 G HN 0.700 nan 8.290 nan 0.000 0.610 71 I N 1.509 122.005 120.570 -0.123 0.000 2.194 71 I HA -0.145 4.018 4.170 -0.011 0.000 0.246 71 I C 3.008 179.026 176.117 -0.165 0.000 1.093 71 I CA 1.997 63.212 61.300 -0.141 0.000 1.355 71 I CB -1.671 36.344 38.000 0.025 0.000 1.046 71 I HN 0.375 nan 8.210 nan 0.000 0.413 72 V N 2.174 122.000 119.914 -0.146 0.000 2.407 72 V HA -0.256 3.857 4.120 -0.011 0.000 0.248 72 V C 2.306 178.193 176.094 -0.345 0.000 1.055 72 V CA 1.965 64.149 62.300 -0.193 0.000 1.049 72 V CB -0.501 31.205 31.823 -0.194 0.000 0.662 72 V HN 0.463 nan 8.190 nan 0.000 0.455 73 N N 0.298 118.770 118.700 -0.380 0.000 2.084 73 N HA -0.206 4.528 4.740 -0.011 0.000 0.190 73 N C 1.778 177.188 175.510 -0.168 0.000 1.030 73 N CA 1.805 54.660 53.050 -0.324 0.000 0.849 73 N CB -0.325 38.056 38.487 -0.177 0.000 1.012 73 N HN 0.550 nan 8.380 nan 0.000 0.423 74 K N 0.945 121.182 120.400 -0.273 0.000 2.026 74 K HA -0.050 4.264 4.320 -0.011 0.000 0.208 74 K C 2.271 178.761 176.600 -0.184 0.000 1.048 74 K CA 0.944 57.010 56.287 -0.369 0.000 0.929 74 K CB -0.235 31.688 32.500 -0.962 0.000 0.713 74 K HN -0.040 nan 8.250 nan 0.000 0.439 75 V N 0.654 120.500 119.914 -0.113 0.000 2.295 75 V HA -0.277 3.837 4.120 -0.011 0.000 0.246 75 V C 2.085 178.212 176.094 0.055 0.000 1.049 75 V CA 1.752 64.087 62.300 0.057 0.000 1.024 75 V CB -0.597 31.281 31.823 0.092 0.000 0.648 75 V HN 0.279 nan 8.190 nan 0.000 0.447 76 Y N 1.363 121.620 120.300 -0.072 0.000 2.256 76 Y HA -0.226 4.318 4.550 -0.009 0.000 0.288 76 Y C 2.363 178.275 175.900 0.020 0.000 1.155 76 Y CA 1.442 59.537 58.100 -0.007 0.000 1.203 76 Y CB -0.368 38.089 38.460 -0.004 0.000 0.980 76 Y HN 0.166 nan 8.280 nan 0.000 0.530 77 A N 0.159 123.037 122.820 0.096 0.000 1.972 77 A HA -0.158 4.155 4.320 -0.011 0.000 0.219 77 A C 2.060 179.619 177.584 -0.041 0.000 1.169 77 A CA 1.774 53.831 52.037 0.034 0.000 0.635 77 A CB -0.458 18.572 19.000 0.050 0.000 0.810 77 A HN 0.537 nan 8.150 nan 0.000 0.446 78 E N -0.141 120.044 120.200 -0.025 0.000 2.107 78 E HA -0.079 4.265 4.350 -0.011 0.000 0.191 78 E C 2.139 178.699 176.600 -0.067 0.000 0.982 78 E CA 1.146 57.536 56.400 -0.016 0.000 0.809 78 E CB -0.525 29.195 29.700 0.034 0.000 0.756 78 E HN 0.408 nan 8.360 nan 0.000 0.459 79 V N 1.931 121.770 119.914 -0.125 0.000 2.407 79 V HA -0.222 3.892 4.120 -0.011 0.000 0.248 79 V C 2.148 178.108 176.094 -0.224 0.000 1.055 79 V CA 1.629 63.826 62.300 -0.172 0.000 1.049 79 V CB -0.478 31.217 31.823 -0.214 0.000 0.662 79 V HN 0.240 nan 8.190 nan 0.000 0.455 80 E N 0.201 120.213 120.200 -0.313 0.000 2.110 80 E HA -0.229 4.114 4.350 -0.011 0.000 0.193 80 E C 2.026 178.563 176.600 -0.106 0.000 0.988 80 E CA 1.019 57.284 56.400 -0.225 0.000 0.804 80 E CB -0.171 29.418 29.700 -0.185 0.000 0.745 80 E HN 0.603 nan 8.360 nan 0.000 0.458 81 K N -0.067 120.285 120.400 -0.079 0.000 2.574 81 K HA -0.020 4.294 4.320 -0.011 0.000 0.193 81 K C 1.261 177.839 176.600 -0.037 0.000 1.035 81 K CA 0.608 56.869 56.287 -0.043 0.000 0.982 81 K CB 0.076 32.560 32.500 -0.026 0.000 0.795 81 K HN 0.177 nan 8.250 nan 0.000 0.491 82 M N -0.439 119.131 119.600 -0.050 0.000 2.496 82 M HA 0.156 4.629 4.480 -0.011 0.000 0.330 82 M C 0.368 176.650 176.300 -0.031 0.000 1.133 82 M CA -0.055 55.224 55.300 -0.036 0.000 0.964 82 M CB 1.345 33.922 32.600 -0.038 0.000 1.401 82 M HN 0.304 nan 8.290 nan 0.000 0.520 83 G N 1.246 110.028 108.800 -0.030 0.000 2.147 83 G HA2 -0.213 3.740 3.960 -0.011 0.000 0.244 83 G HA3 -0.213 3.740 3.960 -0.011 0.000 0.244 83 G C -0.350 174.540 174.900 -0.017 0.000 1.005 83 G CA -0.177 44.911 45.100 -0.020 0.000 0.713 83 G HN 0.309 nan 8.290 nan 0.000 0.515 84 L N -0.467 120.740 121.223 -0.026 0.000 2.448 84 L HA 0.613 4.947 4.340 -0.011 0.000 0.258 84 L C 0.959 177.825 176.870 -0.008 0.000 1.104 84 L CA -0.956 53.874 54.840 -0.017 0.000 0.800 84 L CB 0.972 43.013 42.059 -0.029 0.000 1.241 84 L HN 0.157 nan 8.230 nan 0.000 0.472 85 K N 0.530 120.936 120.400 0.010 0.000 2.219 85 K HA 0.227 4.540 4.320 -0.011 0.000 0.280 85 K C -0.846 175.781 176.600 0.045 0.000 1.104 85 K CA -0.134 56.167 56.287 0.024 0.000 0.925 85 K CB -0.157 32.361 32.500 0.029 0.000 1.261 85 K HN 0.708 nan 8.250 nan 0.000 0.445 86 T N 1.932 116.512 114.554 0.043 0.000 2.781 86 T HA 0.309 4.653 4.350 -0.011 0.000 0.305 86 T C 0.611 175.403 174.700 0.153 0.000 1.001 86 T CA -0.773 61.385 62.100 0.096 0.000 0.950 86 T CB 0.476 69.316 68.868 -0.046 0.000 0.955 86 T HN 0.460 nan 8.240 nan 0.000 0.471 87 L N 2.420 123.747 121.223 0.172 0.000 2.818 87 L HA 0.269 4.602 4.340 -0.011 0.000 0.243 87 L C 2.224 179.135 176.870 0.067 0.000 1.185 87 L CA -0.241 54.660 54.840 0.101 0.000 0.988 87 L CB 0.131 42.228 42.059 0.064 0.000 1.292 87 L HN 0.720 nan 8.230 nan 0.000 0.519 88 S N 0.184 115.949 115.700 0.109 0.000 2.425 88 S HA -0.047 4.416 4.470 -0.011 0.000 0.225 88 S C 1.051 175.605 174.600 -0.077 0.000 1.024 88 S CA 0.452 58.578 58.200 -0.123 0.000 0.951 88 S CB 0.227 63.080 63.200 -0.579 0.000 0.796 88 S HN 0.317 nan 8.310 nan 0.000 0.498 89 K N 2.127 122.554 120.400 0.045 0.000 2.185 89 K HA 0.200 4.513 4.320 -0.011 0.000 0.271 89 K C -0.772 175.838 176.600 0.018 0.000 1.013 89 K CA -0.150 56.158 56.287 0.034 0.000 0.943 89 K CB 0.598 33.146 32.500 0.080 0.000 0.998 89 K HN -0.004 nan 8.250 nan 0.000 0.468 90 K N 3.114 123.516 120.400 0.004 0.000 2.297 90 K HA 0.083 4.397 4.320 -0.011 0.000 0.286 90 K C -0.261 176.346 176.600 0.012 0.000 1.053 90 K CA -0.326 55.963 56.287 0.003 0.000 0.940 90 K CB 1.013 33.509 32.500 -0.006 0.000 1.019 90 K HN 0.616 nan 8.250 nan 0.000 0.475 91 E N 1.604 121.812 120.200 0.013 0.000 2.410 91 E HA -0.093 4.251 4.350 -0.011 0.000 0.255 91 E C -0.120 176.486 176.600 0.009 0.000 1.194 91 E CA -0.026 56.383 56.400 0.014 0.000 0.955 91 E CB 0.570 30.279 29.700 0.014 0.000 0.988 91 E HN 0.405 nan 8.360 nan 0.000 0.461 92 Q N 1.809 121.614 119.800 0.009 0.000 2.255 92 Q HA -0.076 4.258 4.340 -0.011 0.000 0.280 92 Q C -0.874 175.129 176.000 0.004 0.000 1.068 92 Q CA -0.255 55.552 55.803 0.006 0.000 0.911 92 Q CB 0.428 29.170 28.738 0.006 0.000 1.157 92 Q HN 0.247 nan 8.270 nan 0.000 0.380 93 D N 4.097 124.499 120.400 0.003 0.000 2.424 93 D HA 0.005 4.639 4.640 -0.011 0.000 0.244 93 D C -0.056 176.245 176.300 0.002 0.000 1.134 93 D CA 0.271 54.272 54.000 0.002 0.000 0.881 93 D CB 0.789 41.589 40.800 0.000 0.000 1.191 93 D HN 0.500 nan 8.370 nan 0.000 0.445 94 E N 1.170 121.371 120.200 0.002 0.000 2.391 94 E HA 0.133 4.477 4.350 -0.011 0.000 0.255 94 E C 0.432 177.033 176.600 0.001 0.000 1.187 94 E CA -0.565 55.836 56.400 0.002 0.000 0.941 94 E CB 0.661 30.363 29.700 0.002 0.000 1.010 94 E HN 0.201 nan 8.360 nan 0.000 0.458 95 L N 0.000 121.224 121.223 0.001 0.000 2.949 95 L HA 0.000 4.334 4.340 -0.011 0.000 0.249 95 L CA 0.000 54.840 54.840 0.001 0.000 0.813 95 L CB 0.000 42.059 42.059 0.001 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502