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 2op5_1_F DATA FIRST_RESID 7 DATA SEQUENCE TAFLNSLFXD FTSENELELF LKSLDEVWSE DLYSRLSAAG LIRHVISKVW DATA SEQUENCE NKEQHRISXV FEYDSKEGYQ KCQEIIDKEF GITLKEKLKK FVFKIHNNRG DATA SEQUENCE VVVSEFIR 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 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.767 174.700 0.111 0.000 1.109 7 T CA 0.000 62.156 62.100 0.092 0.000 1.349 7 T CB 0.000 68.908 68.868 0.067 0.000 0.612 8 A N 2.029 124.949 122.820 0.167 0.000 2.259 8 A HA 0.766 5.086 4.320 0.001 0.000 0.213 8 A C 0.163 177.896 177.584 0.250 0.000 1.209 8 A CA 0.117 52.258 52.037 0.173 0.000 0.910 8 A CB 0.369 19.468 19.000 0.165 0.000 0.946 8 A HN 1.118 nan 8.150 nan 0.000 0.497 9 F N -0.994 119.043 119.950 0.145 0.000 2.588 9 F HA 0.712 5.239 4.527 0.001 0.000 0.310 9 F C -1.174 174.781 175.800 0.260 0.000 1.082 9 F CA -1.071 57.024 58.000 0.157 0.000 0.929 9 F CB 1.830 40.913 39.000 0.139 0.000 1.254 9 F HN 0.030 nan 8.300 nan 0.000 0.455 10 L N 4.318 125.467 121.223 -0.122 0.000 2.434 10 L HA 0.549 4.890 4.340 0.001 0.000 0.260 10 L C -1.940 174.941 176.870 0.018 0.000 0.983 10 L CA -0.597 54.292 54.840 0.080 0.000 0.820 10 L CB 2.038 44.081 42.059 -0.025 0.000 1.361 10 L HN 0.693 nan 8.230 nan 0.000 0.410 11 N N 1.622 120.483 118.700 0.268 0.000 2.491 11 N HA 0.327 5.067 4.740 0.001 0.000 0.274 11 N C -1.697 173.947 175.510 0.224 0.000 1.023 11 N CA -0.173 53.011 53.050 0.224 0.000 0.902 11 N CB 1.976 40.674 38.487 0.353 0.000 1.267 11 N HN 0.426 nan 8.380 nan 0.000 0.503 12 S N 4.453 120.191 115.700 0.064 0.000 2.466 12 S HA 0.440 4.911 4.470 0.001 0.000 0.313 12 S C -0.499 173.978 174.600 -0.205 0.000 1.078 12 S CA -0.730 57.430 58.200 -0.067 0.000 1.115 12 S CB -0.440 62.730 63.200 -0.050 0.000 1.006 12 S HN 0.589 nan 8.310 nan 0.000 0.487 13 L N 4.837 125.909 121.223 -0.252 0.000 2.334 13 L HA 0.854 5.194 4.340 0.001 0.000 0.270 13 L C -1.526 174.944 176.870 -0.667 0.000 1.018 13 L CA -0.648 54.059 54.840 -0.221 0.000 0.811 13 L CB 1.148 43.294 42.059 0.145 0.000 1.271 13 L HN 0.555 nan 8.230 nan 0.000 0.443 17 F N 0.357 120.405 119.950 0.163 0.000 2.450 17 F HA 0.326 4.854 4.527 0.001 0.000 0.328 17 F C 2.219 178.123 175.800 0.174 0.000 1.068 17 F CA -0.622 57.480 58.000 0.170 0.000 1.007 17 F CB 1.334 40.403 39.000 0.115 0.000 1.251 17 F HN 0.257 nan 8.300 nan 0.000 0.492 18 T N -3.062 111.682 114.554 0.318 0.000 3.081 18 T HA 0.171 4.521 4.350 0.001 0.000 0.255 18 T C 0.232 174.968 174.700 0.061 0.000 1.113 18 T CA 0.584 62.804 62.100 0.199 0.000 1.082 18 T CB -0.442 68.506 68.868 0.134 0.000 0.939 18 T HN 0.506 nan 8.240 nan 0.000 0.506 19 S N -0.708 114.956 115.700 -0.060 0.000 2.579 19 S HA 0.568 5.039 4.470 0.001 0.000 0.272 19 S C 0.203 174.523 174.600 -0.467 0.000 1.141 19 S CA -0.787 57.189 58.200 -0.373 0.000 0.843 19 S CB 2.141 65.263 63.200 -0.130 0.000 1.122 19 S HN 0.005 nan 8.310 nan 0.000 0.468 20 E N 1.155 121.016 120.200 -0.565 0.000 2.216 20 E HA 0.018 4.368 4.350 0.001 0.000 0.192 20 E C 1.302 177.816 176.600 -0.143 0.000 0.988 20 E CA 1.270 57.526 56.400 -0.240 0.000 0.834 20 E CB -0.180 29.468 29.700 -0.087 0.000 0.772 20 E HN 0.615 nan 8.360 nan 0.000 0.479 21 N N 0.232 118.861 118.700 -0.118 0.000 2.142 21 N HA -0.148 4.592 4.740 0.001 0.000 0.186 21 N C 1.812 177.296 175.510 -0.044 0.000 1.023 21 N CA 1.741 54.757 53.050 -0.057 0.000 0.852 21 N CB -0.542 37.928 38.487 -0.028 0.000 0.998 21 N HN 0.451 nan 8.380 nan 0.000 0.424 22 E N 1.442 121.618 120.200 -0.039 0.000 2.150 22 E HA -0.023 4.328 4.350 0.001 0.000 0.193 22 E C 2.020 178.451 176.600 -0.282 0.000 0.985 22 E CA 0.853 57.277 56.400 0.040 0.000 0.814 22 E CB -0.774 29.061 29.700 0.224 0.000 0.752 22 E HN 0.399 nan 8.360 nan 0.000 0.466 23 L N -0.062 120.821 121.223 -0.567 0.000 1.994 23 L HA -0.202 4.139 4.340 0.001 0.000 0.208 23 L C 2.521 179.132 176.870 -0.432 0.000 1.071 23 L CA 2.129 56.380 54.840 -0.981 0.000 0.745 23 L CB -0.095 41.646 42.059 -0.530 0.000 0.892 23 L HN 0.253 nan 8.230 nan 0.000 0.431 24 E N 0.035 120.118 120.200 -0.195 0.000 2.085 24 E HA -0.260 4.091 4.350 0.001 0.000 0.194 24 E C 2.129 178.714 176.600 -0.025 0.000 0.994 24 E CA 1.497 57.852 56.400 -0.075 0.000 0.801 24 E CB -0.560 29.119 29.700 -0.034 0.000 0.743 24 E HN 0.452 nan 8.360 nan 0.000 0.453 25 L N 0.387 121.624 121.223 0.023 0.000 2.046 25 L HA -0.138 4.202 4.340 0.001 0.000 0.208 25 L C 2.256 179.223 176.870 0.161 0.000 1.077 25 L CA 1.443 56.366 54.840 0.138 0.000 0.747 25 L CB -0.716 41.483 42.059 0.233 0.000 0.896 25 L HN 0.033 nan 8.230 nan 0.000 0.432 26 F N -0.381 119.482 119.950 -0.144 0.000 2.095 26 F HA -0.252 4.276 4.527 0.001 0.000 0.298 26 F C 2.095 177.756 175.800 -0.231 0.000 1.104 26 F CA 1.906 59.611 58.000 -0.491 0.000 1.232 26 F CB -0.246 38.306 39.000 -0.746 0.000 0.987 26 F HN 0.053 nan 8.300 nan 0.000 0.475 27 L N 0.139 121.345 121.223 -0.027 0.000 2.046 27 L HA -0.233 4.107 4.340 0.001 0.000 0.208 27 L C 2.299 179.121 176.870 -0.080 0.000 1.077 27 L CA 1.252 56.067 54.840 -0.042 0.000 0.747 27 L CB -0.730 41.331 42.059 0.004 0.000 0.896 27 L HN 0.024 nan 8.230 nan 0.000 0.432 28 K N -0.243 120.128 120.400 -0.047 0.000 2.515 28 K HA 0.004 4.324 4.320 0.001 0.000 0.196 28 K C 1.630 178.209 176.600 -0.036 0.000 1.038 28 K CA 0.632 56.905 56.287 -0.024 0.000 0.967 28 K CB 0.039 32.543 32.500 0.007 0.000 0.780 28 K HN 0.251 nan 8.250 nan 0.000 0.483 29 S N 0.552 116.192 115.700 -0.100 0.000 2.559 29 S HA 0.193 4.664 4.470 0.001 0.000 0.226 29 S C 1.649 176.134 174.600 -0.192 0.000 1.000 29 S CA -0.315 57.824 58.200 -0.101 0.000 0.948 29 S CB 0.188 63.378 63.200 -0.016 0.000 0.870 29 S HN 0.116 nan 8.310 nan 0.000 0.497 30 L N 2.046 123.131 121.223 -0.231 0.000 2.051 30 L HA -0.236 4.104 4.340 0.001 0.000 0.214 30 L C 2.599 179.498 176.870 0.049 0.000 1.076 30 L CA 1.698 56.459 54.840 -0.132 0.000 0.758 30 L CB -0.511 41.524 42.059 -0.040 0.000 0.890 30 L HN 0.396 nan 8.230 nan 0.000 0.433 31 D N 0.162 120.589 120.400 0.046 0.000 2.149 31 D HA -0.228 4.413 4.640 0.001 0.000 0.198 31 D C 1.799 178.142 176.300 0.072 0.000 0.990 31 D CA 1.518 55.571 54.000 0.088 0.000 0.839 31 D CB 0.126 40.961 40.800 0.058 0.000 0.948 31 D HN 0.499 nan 8.370 nan 0.000 0.460 32 E N -0.460 119.757 120.200 0.028 0.000 2.274 32 E HA -0.076 4.275 4.350 0.001 0.000 0.194 32 E C 2.126 178.734 176.600 0.012 0.000 0.996 32 E CA 0.348 56.763 56.400 0.025 0.000 0.840 32 E CB 0.567 30.282 29.700 0.025 0.000 0.772 32 E HN 0.215 nan 8.360 nan 0.000 0.491 33 V N -0.636 119.259 119.914 -0.031 0.000 2.599 33 V HA -0.026 4.095 4.120 0.001 0.000 0.237 33 V C 0.331 176.347 176.094 -0.130 0.000 1.081 33 V CA 0.505 62.731 62.300 -0.123 0.000 1.107 33 V CB -0.117 31.508 31.823 -0.330 0.000 0.808 33 V HN 0.268 nan 8.190 nan 0.000 0.486 34 W N 2.719 124.040 121.300 0.036 0.000 1.912 34 W HA 0.490 5.151 4.660 0.001 0.000 0.399 34 W C 0.995 177.516 176.519 0.003 0.000 0.800 34 W CA -0.209 57.135 57.345 -0.002 0.000 1.593 34 W CB 0.059 29.554 29.460 0.058 0.000 1.769 34 W HN 0.190 nan 8.180 nan 0.000 0.281 35 S N -0.793 114.968 115.700 0.100 0.000 2.608 35 S HA 0.057 4.527 4.470 0.001 0.000 0.261 35 S C 1.238 175.971 174.600 0.221 0.000 1.314 35 S CA -0.318 57.962 58.200 0.134 0.000 0.992 35 S CB 1.438 64.675 63.200 0.062 0.000 0.935 35 S HN 0.595 nan 8.310 nan 0.000 0.564 36 E N 0.127 120.460 120.200 0.220 0.000 2.106 36 E HA -0.192 4.159 4.350 0.001 0.000 0.192 36 E C 1.282 177.994 176.600 0.187 0.000 0.984 36 E CA 1.285 57.830 56.400 0.241 0.000 0.806 36 E CB -0.203 29.587 29.700 0.151 0.000 0.750 36 E HN 0.822 nan 8.360 nan 0.000 0.458 37 D N 0.072 120.539 120.400 0.112 0.000 2.097 37 D HA -0.169 4.471 4.640 0.001 0.000 0.197 37 D C 2.054 178.389 176.300 0.058 0.000 0.984 37 D CA 0.740 54.782 54.000 0.070 0.000 0.826 37 D CB -0.167 40.653 40.800 0.033 0.000 0.973 37 D HN 0.198 nan 8.370 nan 0.000 0.460 38 L N -0.133 121.098 121.223 0.014 0.000 1.990 38 L HA -0.214 4.127 4.340 0.001 0.000 0.213 38 L C 2.008 178.897 176.870 0.032 0.000 1.072 38 L CA 1.789 56.590 54.840 -0.065 0.000 0.755 38 L CB -1.208 40.726 42.059 -0.208 0.000 0.889 38 L HN 0.127 nan 8.230 nan 0.000 0.432 39 Y N -0.705 119.694 120.300 0.166 0.000 2.256 39 Y HA -0.228 4.322 4.550 0.001 0.000 0.288 39 Y C 3.078 179.047 175.900 0.114 0.000 1.155 39 Y CA 1.585 59.795 58.100 0.183 0.000 1.203 39 Y CB -1.025 37.550 38.460 0.192 0.000 0.980 39 Y HN 0.348 nan 8.280 nan 0.000 0.530 40 S N -0.292 115.548 115.700 0.232 0.000 2.368 40 S HA -0.160 4.310 4.470 0.001 0.000 0.224 40 S C 2.195 176.858 174.600 0.105 0.000 1.029 40 S CA 1.172 59.457 58.200 0.142 0.000 0.988 40 S CB -0.046 63.214 63.200 0.100 0.000 0.838 40 S HN 0.422 nan 8.310 nan 0.000 0.462 41 R N 0.274 120.822 120.500 0.080 0.000 2.066 41 R HA 0.079 4.419 4.340 0.001 0.000 0.232 41 R C 2.383 178.722 176.300 0.064 0.000 1.131 41 R CA 1.411 57.537 56.100 0.044 0.000 0.955 41 R CB -0.516 29.783 30.300 -0.001 0.000 0.851 41 R HN 0.388 nan 8.270 nan 0.000 0.432 42 L N 0.109 121.393 121.223 0.102 0.000 2.046 42 L HA -0.189 4.152 4.340 0.001 0.000 0.208 42 L C 2.678 179.651 176.870 0.173 0.000 1.077 42 L CA 1.162 56.089 54.840 0.146 0.000 0.747 42 L CB -0.482 41.712 42.059 0.226 0.000 0.896 42 L HN 0.224 nan 8.230 nan 0.000 0.432 43 S N -0.189 115.619 115.700 0.181 0.000 2.359 43 S HA -0.225 4.245 4.470 0.001 0.000 0.224 43 S C 2.137 176.800 174.600 0.105 0.000 1.035 43 S CA 1.376 59.663 58.200 0.146 0.000 1.018 43 S CB -0.127 63.151 63.200 0.130 0.000 0.876 43 S HN 0.448 nan 8.310 nan 0.000 0.448 44 A N 0.952 123.823 122.820 0.084 0.000 1.972 44 A HA 0.236 4.557 4.320 0.001 0.000 0.219 44 A C 2.303 179.920 177.584 0.055 0.000 1.169 44 A CA 1.711 53.783 52.037 0.059 0.000 0.635 44 A CB -1.088 17.938 19.000 0.042 0.000 0.810 44 A HN 0.780 nan 8.150 nan 0.000 0.446 45 A N -2.129 120.729 122.820 0.062 0.000 2.206 45 A HA 0.405 4.725 4.320 0.001 0.000 0.211 45 A C 1.643 179.276 177.584 0.083 0.000 1.158 45 A CA 1.403 53.469 52.037 0.049 0.000 0.761 45 A CB -0.581 18.435 19.000 0.026 0.000 0.801 45 A HN 1.763 nan 8.150 nan 0.000 0.473 46 G N -2.117 106.760 108.800 0.128 0.000 2.227 46 G HA2 -0.054 3.906 3.960 0.001 0.000 0.168 46 G HA3 -0.054 3.906 3.960 0.001 0.000 0.168 46 G C -0.109 174.949 174.900 0.265 0.000 1.006 46 G CA -0.067 45.137 45.100 0.175 0.000 0.684 46 G HN 0.654 nan 8.290 nan 0.000 0.489 47 L N 1.797 123.171 121.223 0.252 0.000 2.360 47 L HA 0.679 5.019 4.340 0.001 0.000 0.276 47 L C 1.330 178.262 176.870 0.103 0.000 1.121 47 L CA -0.066 54.888 54.840 0.190 0.000 0.845 47 L CB 0.513 42.712 42.059 0.232 0.000 1.143 47 L HN 0.159 nan 8.230 nan 0.000 0.452 48 I N 3.468 124.058 120.570 0.034 0.000 2.927 48 I HA 0.194 4.365 4.170 0.001 0.000 0.268 48 I C 0.689 176.798 176.117 -0.014 0.000 1.153 48 I CA 0.098 61.411 61.300 0.021 0.000 1.459 48 I CB 0.022 38.036 38.000 0.024 0.000 1.149 48 I HN 0.552 nan 8.210 nan 0.000 0.443 49 R N -0.430 120.044 120.500 -0.043 0.000 2.680 49 R HA 0.418 4.758 4.340 0.001 0.000 0.269 49 R C -1.129 175.137 176.300 -0.055 0.000 1.026 49 R CA -0.692 55.369 56.100 -0.064 0.000 0.889 49 R CB 2.302 32.553 30.300 -0.081 0.000 1.241 49 R HN 0.086 nan 8.270 nan 0.000 0.463 50 H N 1.600 120.521 119.070 -0.248 0.000 3.096 50 H HA 0.378 4.934 4.556 0.001 0.000 0.335 50 H C -1.689 173.402 175.328 -0.394 0.000 0.990 50 H CA -0.600 55.196 56.048 -0.420 0.000 1.393 50 H CB 1.577 31.131 29.762 -0.347 0.000 1.742 50 H HN 0.243 nan 8.280 nan 0.000 0.501 51 V N 7.470 127.025 119.914 -0.599 0.000 2.448 51 V HA 0.349 4.469 4.120 0.001 0.000 0.295 51 V C 0.160 175.884 176.094 -0.618 0.000 1.025 51 V CA -0.615 61.376 62.300 -0.515 0.000 0.859 51 V CB 1.636 33.290 31.823 -0.282 0.000 0.988 51 V HN 0.583 nan 8.190 nan 0.000 0.431 52 I N 4.686 124.925 120.570 -0.551 0.000 2.362 52 I HA 0.589 4.760 4.170 0.001 0.000 0.289 52 I C 0.111 176.110 176.117 -0.197 0.000 0.994 52 I CA -0.015 61.047 61.300 -0.396 0.000 1.158 52 I CB 1.860 39.622 38.000 -0.396 0.000 1.315 52 I HN 0.756 nan 8.210 nan 0.000 0.451 53 S N 4.962 120.597 115.700 -0.109 0.000 2.570 53 S HA 0.538 5.009 4.470 0.001 0.000 0.286 53 S C -0.822 173.796 174.600 0.031 0.000 1.099 53 S CA -1.040 57.139 58.200 -0.035 0.000 0.913 53 S CB 2.296 65.483 63.200 -0.023 0.000 1.085 53 S HN 0.561 nan 8.310 nan 0.000 0.480 54 K N 1.914 122.347 120.400 0.055 0.000 2.262 54 K HA 0.484 4.804 4.320 0.001 0.000 0.282 54 K C -1.043 175.637 176.600 0.134 0.000 1.066 54 K CA -0.632 55.711 56.287 0.093 0.000 0.901 54 K CB 0.769 33.322 32.500 0.089 0.000 1.089 54 K HN 0.590 nan 8.250 nan 0.000 0.476 55 V N 5.510 125.511 119.914 0.145 0.000 2.488 55 V HA 0.038 4.159 4.120 0.001 0.000 0.277 55 V C -0.026 176.164 176.094 0.160 0.000 1.046 55 V CA -0.612 61.779 62.300 0.152 0.000 0.986 55 V CB 0.627 32.525 31.823 0.125 0.000 0.989 55 V HN 0.794 nan 8.190 nan 0.000 0.475 56 W N 7.712 129.023 121.300 0.017 0.000 2.481 56 W HA 0.335 4.996 4.660 0.001 0.000 0.320 56 W C -0.218 176.297 176.519 -0.008 0.000 1.209 56 W CA -0.145 57.204 57.345 0.006 0.000 1.400 56 W CB 0.531 29.992 29.460 0.003 0.000 1.361 56 W HN 0.665 nan 8.180 nan 0.000 0.456 57 N N 4.626 123.008 118.700 -0.530 0.000 2.718 57 N HA 0.041 4.781 4.740 0.001 0.000 0.260 57 N C 0.477 175.694 175.510 -0.487 0.000 1.089 57 N CA 0.456 53.255 53.050 -0.419 0.000 1.021 57 N CB 1.350 39.715 38.487 -0.203 0.000 1.618 57 N HN 0.405 nan 8.380 nan 0.000 0.554 58 K N 1.988 122.117 120.400 -0.452 0.000 2.288 58 K HA 0.014 4.335 4.320 0.001 0.000 0.201 58 K C 1.180 177.613 176.600 -0.279 0.000 1.048 58 K CA 1.409 57.481 56.287 -0.358 0.000 0.956 58 K CB -0.383 31.963 32.500 -0.257 0.000 0.746 58 K HN 0.761 nan 8.250 nan 0.000 0.461 59 E N 0.041 120.094 120.200 -0.245 0.000 2.479 59 E HA 0.053 4.403 4.350 0.001 0.000 0.193 59 E C -0.063 176.379 176.600 -0.262 0.000 1.049 59 E CA -0.067 56.207 56.400 -0.209 0.000 0.870 59 E CB 0.290 29.904 29.700 -0.144 0.000 0.944 59 E HN 0.649 nan 8.360 nan 0.000 0.492 60 Q N -0.160 119.436 119.800 -0.340 0.000 2.451 60 Q HA 0.345 4.686 4.340 0.001 0.000 0.281 60 Q C -0.747 174.981 176.000 -0.454 0.000 1.099 60 Q CA -0.755 54.858 55.803 -0.316 0.000 0.806 60 Q CB 1.867 30.503 28.738 -0.170 0.000 1.419 60 Q HN 0.191 nan 8.270 nan 0.000 0.427 61 H N 1.163 120.261 119.070 0.048 0.000 2.348 61 H HA 0.330 4.886 4.556 0.001 0.000 0.232 61 H C -0.983 174.464 175.328 0.199 0.000 1.419 61 H CA -0.198 55.907 56.048 0.096 0.000 1.416 61 H CB 0.639 30.480 29.762 0.132 0.000 1.510 61 H HN 0.351 nan 8.280 nan 0.000 0.507 62 R N 2.048 122.667 120.500 0.199 0.000 2.562 62 R HA 0.566 4.906 4.340 0.001 0.000 0.298 62 R C -0.976 175.458 176.300 0.223 0.000 0.961 62 R CA -0.613 55.619 56.100 0.220 0.000 0.881 62 R CB 1.295 31.665 30.300 0.116 0.000 1.159 62 R HN 0.261 nan 8.270 nan 0.000 0.450 63 I N 2.268 122.996 120.570 0.263 0.000 2.441 63 I HA 0.260 4.431 4.170 0.001 0.000 0.295 63 I C 0.147 176.400 176.117 0.226 0.000 0.994 63 I CA -0.478 60.941 61.300 0.197 0.000 1.144 63 I CB 2.103 40.193 38.000 0.150 0.000 1.314 63 I HN 0.623 nan 8.210 nan 0.000 0.445 67 F N 2.160 122.121 119.950 0.018 0.000 2.482 67 F HA 0.694 5.222 4.527 0.001 0.000 0.331 67 F C 0.461 176.112 175.800 -0.248 0.000 1.115 67 F CA -0.439 57.488 58.000 -0.121 0.000 0.955 67 F CB 2.077 41.035 39.000 -0.069 0.000 1.136 67 F HN 0.420 nan 8.300 nan 0.000 0.452 68 E N 2.737 122.805 120.200 -0.221 0.000 2.222 68 E HA 0.502 4.852 4.350 0.001 0.000 0.267 68 E C -1.635 174.795 176.600 -0.284 0.000 0.884 68 E CA -0.907 55.415 56.400 -0.130 0.000 0.764 68 E CB 2.442 32.125 29.700 -0.028 0.000 1.169 68 E HN 0.485 nan 8.360 nan 0.000 0.413 69 Y N 0.320 120.767 120.300 0.245 0.000 2.576 69 Y HA 0.105 4.656 4.550 0.001 0.000 0.346 69 Y C 1.012 177.016 175.900 0.173 0.000 1.018 69 Y CA -1.001 57.230 58.100 0.218 0.000 1.050 69 Y CB 1.040 39.657 38.460 0.262 0.000 1.280 69 Y HN 0.537 nan 8.280 nan 0.000 0.474 70 D N -0.621 119.954 120.400 0.292 0.000 2.264 70 D HA -0.020 4.620 4.640 0.001 0.000 0.208 70 D C 0.171 176.576 176.300 0.175 0.000 0.966 70 D CA 1.302 55.413 54.000 0.186 0.000 0.864 70 D CB 0.087 40.964 40.800 0.129 0.000 0.933 70 D HN 0.399 nan 8.370 nan 0.000 0.499 71 S N -2.500 113.315 115.700 0.192 0.000 2.636 71 S HA 0.241 4.712 4.470 0.001 0.000 0.266 71 S C 0.362 174.940 174.600 -0.036 0.000 1.147 71 S CA -0.641 57.628 58.200 0.114 0.000 0.815 71 S CB 1.692 64.919 63.200 0.046 0.000 1.119 71 S HN -0.021 nan 8.310 nan 0.000 0.470 72 K N 0.408 120.685 120.400 -0.205 0.000 2.097 72 K HA -0.118 4.202 4.320 0.001 0.000 0.206 72 K C 1.336 177.684 176.600 -0.420 0.000 1.049 72 K CA 2.054 57.908 56.287 -0.723 0.000 0.933 72 K CB -0.364 31.830 32.500 -0.510 0.000 0.717 72 K HN 0.610 nan 8.250 nan 0.000 0.442 73 E N -0.199 119.877 120.200 -0.207 0.000 2.110 73 E HA -0.088 4.263 4.350 0.001 0.000 0.193 73 E C 1.835 178.341 176.600 -0.156 0.000 0.988 73 E CA 1.258 57.569 56.400 -0.150 0.000 0.804 73 E CB -0.411 29.240 29.700 -0.082 0.000 0.745 73 E HN 0.536 nan 8.360 nan 0.000 0.458 74 G N 0.001 108.731 108.800 -0.115 0.000 2.421 74 G HA2 -0.331 3.629 3.960 0.001 0.000 0.216 74 G HA3 -0.331 3.629 3.960 0.001 0.000 0.216 74 G C 1.548 176.305 174.900 -0.239 0.000 1.171 74 G CA 0.967 46.031 45.100 -0.060 0.000 0.775 74 G HN 0.375 nan 8.290 nan 0.000 0.543 75 Y N 1.219 121.112 120.300 -0.679 0.000 2.128 75 Y HA -0.200 4.351 4.550 0.001 0.000 0.284 75 Y C 2.952 178.495 175.900 -0.595 0.000 1.154 75 Y CA 2.367 59.755 58.100 -1.187 0.000 1.149 75 Y CB -0.171 37.539 38.460 -1.249 0.000 0.976 75 Y HN 0.166 nan 8.280 nan 0.000 0.505 76 Q N 0.682 120.121 119.800 -0.600 0.000 2.079 76 Q HA -0.177 4.163 4.340 0.001 0.000 0.200 76 Q C 2.231 177.993 176.000 -0.396 0.000 0.974 76 Q CA 1.834 57.331 55.803 -0.511 0.000 0.840 76 Q CB -0.330 28.262 28.738 -0.244 0.000 0.898 76 Q HN 0.533 nan 8.270 nan 0.000 0.430 77 K N -0.063 120.170 120.400 -0.279 0.000 2.057 77 K HA -0.099 4.222 4.320 0.001 0.000 0.207 77 K C 2.307 178.790 176.600 -0.195 0.000 1.049 77 K CA 1.377 57.552 56.287 -0.187 0.000 0.931 77 K CB -0.159 32.275 32.500 -0.110 0.000 0.714 77 K HN 0.148 nan 8.250 nan 0.000 0.440 78 C N 0.433 119.604 119.300 -0.214 0.000 2.429 78 C HA -0.101 4.359 4.460 0.001 0.000 0.277 78 C C 2.712 177.545 174.990 -0.262 0.000 1.262 78 C CA 0.673 59.602 59.018 -0.148 0.000 1.733 78 C CB -0.545 27.218 27.740 0.039 0.000 2.010 78 C HN 0.505 nan 8.230 nan 0.000 0.483 79 Q N 1.331 120.849 119.800 -0.470 0.000 2.124 79 Q HA -0.175 4.165 4.340 0.001 0.000 0.202 79 Q C 2.158 177.987 176.000 -0.286 0.000 0.977 79 Q CA 2.176 57.708 55.803 -0.452 0.000 0.850 79 Q CB -0.365 27.947 28.738 -0.711 0.000 0.901 79 Q HN 0.848 nan 8.270 nan 0.000 0.429 80 E N -0.842 119.206 120.200 -0.254 0.000 2.150 80 E HA -0.152 4.198 4.350 0.001 0.000 0.193 80 E C 1.852 178.345 176.600 -0.178 0.000 0.985 80 E CA 1.131 57.422 56.400 -0.182 0.000 0.814 80 E CB -0.379 29.231 29.700 -0.149 0.000 0.752 80 E HN 0.437 nan 8.360 nan 0.000 0.466 81 I N 1.100 121.556 120.570 -0.190 0.000 2.202 81 I HA -0.214 3.956 4.170 0.001 0.000 0.242 81 I C 2.547 178.486 176.117 -0.297 0.000 1.091 81 I CA 0.982 62.163 61.300 -0.199 0.000 1.368 81 I CB -0.178 37.726 38.000 -0.160 0.000 1.058 81 I HN 0.119 nan 8.210 nan 0.000 0.410 82 I N 0.806 121.180 120.570 -0.327 0.000 2.179 82 I HA -0.309 3.861 4.170 0.001 0.000 0.242 82 I C 2.011 177.868 176.117 -0.432 0.000 1.088 82 I CA 1.475 62.477 61.300 -0.496 0.000 1.357 82 I CB -0.484 37.339 38.000 -0.296 0.000 1.051 82 I HN 0.229 nan 8.210 nan 0.000 0.409 83 D N 0.661 120.926 120.400 -0.226 0.000 2.182 83 D HA -0.216 4.424 4.640 0.001 0.000 0.201 83 D C 2.048 178.271 176.300 -0.127 0.000 0.986 83 D CA 1.171 55.099 54.000 -0.120 0.000 0.847 83 D CB -0.178 40.569 40.800 -0.088 0.000 0.942 83 D HN 0.304 nan 8.370 nan 0.000 0.467 84 K N 0.482 120.777 120.400 -0.175 0.000 2.062 84 K HA -0.144 4.176 4.320 0.001 0.000 0.205 84 K C 1.962 178.457 176.600 -0.174 0.000 1.051 84 K CA 0.930 57.132 56.287 -0.143 0.000 0.941 84 K CB 0.130 32.551 32.500 -0.132 0.000 0.719 84 K HN -0.158 nan 8.250 nan 0.000 0.440 85 E N 0.028 120.033 120.200 -0.327 0.000 2.038 85 E HA -0.189 4.162 4.350 0.001 0.000 0.195 85 E C 1.565 178.051 176.600 -0.191 0.000 1.000 85 E CA 1.981 58.143 56.400 -0.397 0.000 0.803 85 E CB -0.161 29.044 29.700 -0.824 0.000 0.750 85 E HN 0.325 nan 8.360 nan 0.000 0.448 86 F N -0.848 119.040 119.950 -0.104 0.000 2.317 86 F HA 0.304 4.831 4.527 0.001 0.000 0.293 86 F C 2.311 178.106 175.800 -0.009 0.000 1.085 86 F CA 0.862 58.832 58.000 -0.050 0.000 1.390 86 F CB -1.090 37.889 39.000 -0.036 0.000 1.077 86 F HN 0.161 nan 8.300 nan 0.000 0.517 87 G N -0.038 108.845 108.800 0.137 0.000 2.448 87 G HA2 -0.037 3.923 3.960 0.001 0.000 0.218 87 G HA3 -0.037 3.923 3.960 0.001 0.000 0.218 87 G C 1.460 176.385 174.900 0.042 0.000 1.135 87 G CA 0.867 46.012 45.100 0.075 0.000 0.784 87 G HN 0.177 nan 8.290 nan 0.000 0.543 88 I N -0.443 120.140 120.570 0.022 0.000 3.623 88 I HA 0.060 4.230 4.170 0.001 0.000 0.253 88 I C 2.498 178.622 176.117 0.012 0.000 1.144 88 I CA 0.953 62.256 61.300 0.006 0.000 1.461 88 I CB -1.062 36.926 38.000 -0.020 0.000 1.575 88 I HN -0.033 nan 8.210 nan 0.000 0.445 89 T N 2.339 116.891 114.554 -0.003 0.000 2.788 89 T HA -0.053 4.297 4.350 0.001 0.000 0.268 89 T C 1.406 176.126 174.700 0.033 0.000 1.044 89 T CA 1.343 63.442 62.100 -0.002 0.000 1.139 89 T CB -0.052 68.794 68.868 -0.037 0.000 0.867 89 T HN -0.013 nan 8.240 nan 0.000 0.454 90 L N 0.215 121.486 121.223 0.080 0.000 3.066 90 L HA 0.413 4.753 4.340 0.001 0.000 0.265 90 L C 1.639 178.579 176.870 0.116 0.000 1.232 90 L CA -0.017 54.891 54.840 0.113 0.000 1.031 90 L CB 0.115 42.285 42.059 0.185 0.000 1.379 90 L HN 0.020 nan 8.230 nan 0.000 0.563 91 K N 0.215 120.668 120.400 0.088 0.000 2.044 91 K HA -0.185 4.135 4.320 0.001 0.000 0.210 91 K C 1.589 178.226 176.600 0.061 0.000 1.049 91 K CA 1.554 57.887 56.287 0.077 0.000 0.927 91 K CB 0.359 32.888 32.500 0.048 0.000 0.713 91 K HN 0.265 nan 8.250 nan 0.000 0.443 92 E N 0.086 120.311 120.200 0.043 0.000 2.047 92 E HA -0.187 4.163 4.350 0.001 0.000 0.191 92 E C 2.328 178.944 176.600 0.026 0.000 0.987 92 E CA 1.759 58.174 56.400 0.026 0.000 0.799 92 E CB -0.252 29.458 29.700 0.016 0.000 0.752 92 E HN 0.414 nan 8.360 nan 0.000 0.449 93 K N 1.195 121.621 120.400 0.044 0.000 2.147 93 K HA -0.059 4.262 4.320 0.001 0.000 0.205 93 K C 2.203 178.847 176.600 0.073 0.000 1.049 93 K CA 1.196 57.512 56.287 0.048 0.000 0.936 93 K CB -0.804 31.736 32.500 0.066 0.000 0.722 93 K HN 0.101 nan 8.250 nan 0.000 0.446 94 L N 0.340 121.639 121.223 0.127 0.000 2.529 94 L HA 0.027 4.368 4.340 0.001 0.000 0.223 94 L C 2.552 179.525 176.870 0.171 0.000 1.113 94 L CA 0.733 55.722 54.840 0.248 0.000 0.861 94 L CB 0.110 42.334 42.059 0.275 0.000 1.012 94 L HN 0.500 nan 8.230 nan 0.000 0.461 95 K N 1.631 122.065 120.400 0.057 0.000 2.281 95 K HA -0.212 4.108 4.320 0.001 0.000 0.203 95 K C 1.769 178.350 176.600 -0.032 0.000 1.046 95 K CA 1.606 57.904 56.287 0.018 0.000 0.938 95 K CB -0.296 32.203 32.500 -0.001 0.000 0.737 95 K HN 0.397 nan 8.250 nan 0.000 0.458 96 K N 0.212 120.519 120.400 -0.155 0.000 2.283 96 K HA -0.049 4.272 4.320 0.001 0.000 0.202 96 K C -0.313 176.158 176.600 -0.216 0.000 1.048 96 K CA 0.433 56.561 56.287 -0.266 0.000 0.948 96 K CB -0.205 32.031 32.500 -0.441 0.000 0.742 96 K HN 0.019 nan 8.250 nan 0.000 0.458 97 F N 2.088 122.175 119.950 0.229 0.000 2.404 97 F HA 0.259 4.787 4.527 0.001 0.000 0.358 97 F C -0.157 175.796 175.800 0.256 0.000 1.120 97 F CA -1.205 57.023 58.000 0.379 0.000 1.144 97 F CB 1.350 40.724 39.000 0.624 0.000 1.133 97 F HN -0.312 nan 8.300 nan 0.000 0.495 98 V N 5.822 125.967 119.914 0.385 0.000 2.398 98 V HA 0.651 4.771 4.120 0.001 0.000 0.286 98 V C -0.457 175.708 176.094 0.119 0.000 1.026 98 V CA -0.771 61.584 62.300 0.091 0.000 0.868 98 V CB 0.849 32.714 31.823 0.069 0.000 0.982 98 V HN 0.615 nan 8.190 nan 0.000 0.443 99 F N 1.948 121.796 119.950 -0.170 0.000 2.744 99 F HA 0.693 5.220 4.527 0.001 0.000 0.311 99 F C -1.087 174.548 175.800 -0.275 0.000 1.144 99 F CA -1.343 56.418 58.000 -0.399 0.000 0.938 99 F CB 1.733 40.129 39.000 -1.007 0.000 1.292 99 F HN 0.374 nan 8.300 nan 0.000 0.444 100 K N 1.875 122.251 120.400 -0.040 0.000 2.156 100 K HA 0.793 5.113 4.320 0.001 0.000 0.250 100 K C -1.482 175.111 176.600 -0.012 0.000 0.955 100 K CA -0.758 55.471 56.287 -0.098 0.000 0.855 100 K CB 1.646 34.062 32.500 -0.141 0.000 1.101 100 K HN 0.785 nan 8.250 nan 0.000 0.434 101 I N 2.872 123.394 120.570 -0.080 0.000 2.530 101 I HA 0.283 4.453 4.170 0.001 0.000 0.297 101 I C -0.611 175.394 176.117 -0.188 0.000 1.011 101 I CA -0.930 60.363 61.300 -0.012 0.000 1.107 101 I CB 1.594 39.661 38.000 0.111 0.000 1.285 101 I HN 0.541 nan 8.210 nan 0.000 0.436 102 H N 5.093 124.279 119.070 0.192 0.000 2.727 102 H HA 0.417 4.974 4.556 0.001 0.000 0.330 102 H C -0.985 174.466 175.328 0.204 0.000 0.986 102 H CA -0.668 55.499 56.048 0.198 0.000 1.251 102 H CB 1.612 31.522 29.762 0.246 0.000 1.493 102 H HN 0.540 nan 8.280 nan 0.000 0.515 103 N N 2.534 121.388 118.700 0.256 0.000 2.466 103 N HA 0.257 4.997 4.740 0.001 0.000 0.294 103 N C -0.464 175.141 175.510 0.159 0.000 1.129 103 N CA -0.597 52.562 53.050 0.182 0.000 0.931 103 N CB 1.617 40.192 38.487 0.146 0.000 1.193 103 N HN 0.531 nan 8.380 nan 0.000 0.500 104 N N 1.026 119.788 118.700 0.103 0.000 2.653 104 N HA 0.141 4.881 4.740 0.001 0.000 0.261 104 N C -1.191 174.305 175.510 -0.022 0.000 1.216 104 N CA -0.266 52.818 53.050 0.057 0.000 0.784 104 N CB 1.366 39.908 38.487 0.092 0.000 1.327 104 N HN 0.226 nan 8.380 nan 0.000 0.539 105 R N -0.135 120.317 120.500 -0.080 0.000 2.664 105 R HA 0.981 5.322 4.340 0.001 0.000 0.286 105 R C 0.435 176.506 176.300 -0.381 0.000 0.967 105 R CA -0.900 55.055 56.100 -0.241 0.000 0.933 105 R CB 1.795 31.970 30.300 -0.208 0.000 1.146 105 R HN 0.737 nan 8.270 nan 0.000 0.468 106 G N -0.454 107.801 108.800 -0.909 0.000 2.316 106 G HA2 0.341 4.302 3.960 0.001 0.000 0.296 106 G HA3 0.341 4.302 3.960 0.001 0.000 0.296 106 G C -0.749 173.553 174.900 -0.997 0.000 1.399 106 G CA -0.256 44.351 45.100 -0.822 0.000 0.833 106 G HN 1.055 nan 8.290 nan 0.000 0.565 107 V N -0.995 118.668 119.914 -0.418 0.000 2.843 107 V HA 0.623 4.744 4.120 0.001 0.000 0.305 107 V C 0.667 176.690 176.094 -0.117 0.000 1.065 107 V CA -0.648 61.564 62.300 -0.147 0.000 1.116 107 V CB 1.221 33.072 31.823 0.046 0.000 0.968 107 V HN 0.863 nan 8.190 nan 0.000 0.487 108 V N 5.009 124.899 119.914 -0.039 0.000 2.470 108 V HA 0.113 4.233 4.120 0.001 0.000 0.276 108 V C 1.120 177.219 176.094 0.008 0.000 1.040 108 V CA 0.211 62.504 62.300 -0.012 0.000 1.008 108 V CB 0.947 32.785 31.823 0.025 0.000 0.990 108 V HN 0.880 nan 8.190 nan 0.000 0.477 109 V N 3.413 123.328 119.914 0.002 0.000 2.575 109 V HA 0.103 4.224 4.120 0.001 0.000 0.242 109 V C 0.900 177.008 176.094 0.022 0.000 1.045 109 V CA 1.248 63.555 62.300 0.012 0.000 1.065 109 V CB 0.622 32.448 31.823 0.005 0.000 0.717 109 V HN 0.796 nan 8.190 nan 0.000 0.467 110 S N -0.759 114.956 115.700 0.026 0.000 2.536 110 S HA 0.560 5.031 4.470 0.001 0.000 0.271 110 S C -1.385 173.246 174.600 0.052 0.000 1.134 110 S CA -0.596 57.628 58.200 0.040 0.000 0.897 110 S CB 2.085 65.308 63.200 0.039 0.000 1.094 110 S HN 0.463 nan 8.310 nan 0.000 0.473 111 E N 2.816 123.057 120.200 0.068 0.000 2.263 111 E HA 0.534 4.884 4.350 0.001 0.000 0.268 111 E C -1.929 174.744 176.600 0.121 0.000 0.884 111 E CA -0.624 55.822 56.400 0.076 0.000 0.766 111 E CB 1.216 30.939 29.700 0.039 0.000 1.196 111 E HN 0.495 nan 8.360 nan 0.000 0.416 112 F N 5.818 125.768 119.950 -0.001 0.000 2.482 112 F HA 0.644 5.172 4.527 0.001 0.000 0.331 112 F C -1.465 174.332 175.800 -0.005 0.000 1.115 112 F CA -0.577 57.421 58.000 -0.002 0.000 0.955 112 F CB 0.838 39.836 39.000 -0.004 0.000 1.136 112 F HN 0.374 nan 8.300 nan 0.000 0.452 113 I N 6.578 126.590 120.570 -0.930 0.000 2.571 113 I HA 0.393 4.563 4.170 0.001 0.000 0.289 113 I C -0.533 175.022 176.117 -0.936 0.000 1.115 113 I CA -0.979 59.917 61.300 -0.673 0.000 1.045 113 I CB 2.247 40.059 38.000 -0.314 0.000 1.238 113 I HN 0.668 nan 8.210 nan 0.000 0.424 114 R N 0.000 120.124 120.500 -0.627 0.000 2.786 114 R HA 0.000 4.340 4.340 0.001 0.000 0.208 114 R CA 0.000 55.887 56.100 -0.354 0.000 0.921 114 R CB 0.000 30.280 30.300 -0.033 0.000 0.687 114 R HN 0.000 nan 8.270 nan 0.000 0.535