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 1nu1_1_F DATA FIRST_RESID 6 DATA SEQUENCE VSASSRWLEG IRKWYYNAAG FNKLGLMRDD TIHENDDVKE AIRRLPENLY DATA SEQUENCE DDRVFRIKRA LDLSMRQQIL PKEQWTKYEE DKSYLEPYLK EVIRERKERE DATA SEQUENCE EWAKK 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.119 176.094 0.042 0.000 1.182 6 V CA 0.000 62.322 62.300 0.037 0.000 1.235 6 V CB 0.000 31.840 31.823 0.028 0.000 1.184 7 S N 0.267 115.990 115.700 0.038 0.000 2.121 7 S HA 0.476 4.946 4.470 0.000 0.000 0.211 7 S C 1.918 176.550 174.600 0.054 0.000 1.316 7 S CA 0.977 59.200 58.200 0.038 0.000 1.061 7 S CB 0.615 63.829 63.200 0.024 0.000 0.831 7 S HN 0.834 nan 8.310 nan 0.000 0.419 8 A N 0.844 123.689 122.820 0.042 0.000 1.915 8 A HA -0.146 4.174 4.320 0.000 0.000 0.220 8 A C 2.364 180.009 177.584 0.102 0.000 1.198 8 A CA 2.880 54.947 52.037 0.051 0.000 0.647 8 A CB -1.722 17.274 19.000 -0.007 0.000 0.825 8 A HN 0.696 nan 8.150 nan 0.000 0.456 9 S N -0.392 115.356 115.700 0.079 0.000 2.365 9 S HA -0.163 4.307 4.470 0.000 0.000 0.225 9 S C 2.246 176.951 174.600 0.175 0.000 1.039 9 S CA 1.669 59.942 58.200 0.122 0.000 1.033 9 S CB -0.429 62.815 63.200 0.074 0.000 0.887 9 S HN 0.616 nan 8.310 nan 0.000 0.447 10 S N 0.623 116.397 115.700 0.124 0.000 2.414 10 S HA 0.092 4.562 4.470 0.000 0.000 0.227 10 S C 1.881 176.551 174.600 0.116 0.000 1.022 10 S CA 0.458 58.723 58.200 0.108 0.000 0.958 10 S CB -0.036 63.209 63.200 0.075 0.000 0.797 10 S HN 0.408 nan 8.310 nan 0.000 0.493 11 R N -0.293 120.287 120.500 0.134 0.000 2.189 11 R HA 0.011 4.351 4.340 0.000 0.000 0.218 11 R C 2.075 178.478 176.300 0.172 0.000 1.074 11 R CA 0.736 56.912 56.100 0.126 0.000 0.991 11 R CB -0.153 30.220 30.300 0.122 0.000 0.883 11 R HN 0.554 nan 8.270 nan 0.000 0.457 12 W N 0.991 122.298 121.300 0.010 0.000 2.408 12 W HA -0.169 4.491 4.660 0.000 0.000 0.311 12 W C 1.554 178.083 176.519 0.015 0.000 1.190 12 W CA 0.667 58.015 57.345 0.005 0.000 1.321 12 W CB -0.087 29.372 29.460 -0.002 0.000 1.143 12 W HN 0.081 nan 8.180 nan 0.000 0.501 13 L N 1.870 123.108 121.223 0.024 0.000 2.046 13 L HA -0.185 4.155 4.340 0.000 0.000 0.208 13 L C 2.270 179.084 176.870 -0.093 0.000 1.077 13 L CA 2.290 57.077 54.840 -0.087 0.000 0.747 13 L CB -1.335 40.741 42.059 0.028 0.000 0.896 13 L HN -0.092 nan 8.230 nan 0.000 0.432 14 E N -0.500 119.688 120.200 -0.021 0.000 2.085 14 E HA -0.156 4.194 4.350 0.000 0.000 0.194 14 E C 2.095 178.626 176.600 -0.115 0.000 0.994 14 E CA 1.505 57.900 56.400 -0.009 0.000 0.801 14 E CB -0.729 28.997 29.700 0.042 0.000 0.743 14 E HN 0.517 nan 8.360 nan 0.000 0.453 15 G N 0.047 108.754 108.800 -0.154 0.000 2.511 15 G HA2 -0.125 3.835 3.960 0.000 0.000 0.217 15 G HA3 -0.125 3.835 3.960 0.000 0.000 0.217 15 G C 1.439 176.195 174.900 -0.239 0.000 1.133 15 G CA 0.289 45.269 45.100 -0.200 0.000 0.792 15 G HN 0.165 nan 8.290 nan 0.000 0.539 16 I N 1.012 121.365 120.570 -0.362 0.000 2.179 16 I HA -0.107 4.063 4.170 0.000 0.000 0.242 16 I C 2.810 178.959 176.117 0.054 0.000 1.088 16 I CA 1.161 62.304 61.300 -0.262 0.000 1.357 16 I CB -0.776 37.008 38.000 -0.361 0.000 1.051 16 I HN 0.180 nan 8.210 nan 0.000 0.409 17 R N 0.520 121.018 120.500 -0.004 0.000 2.070 17 R HA -0.193 4.147 4.340 0.000 0.000 0.233 17 R C 2.256 178.524 176.300 -0.053 0.000 1.137 17 R CA 1.459 57.612 56.100 0.088 0.000 0.945 17 R CB -0.415 29.965 30.300 0.134 0.000 0.845 17 R HN 0.257 nan 8.270 nan 0.000 0.430 18 K N -0.059 120.077 120.400 -0.439 0.000 2.281 18 K HA -0.220 4.100 4.320 0.000 0.000 0.203 18 K C 1.719 178.194 176.600 -0.208 0.000 1.046 18 K CA 1.403 57.214 56.287 -0.794 0.000 0.938 18 K CB -0.087 31.920 32.500 -0.821 0.000 0.737 18 K HN 0.248 nan 8.250 nan 0.000 0.458 19 W N 0.192 121.379 121.300 -0.189 0.000 2.474 19 W HA -0.189 4.471 4.660 0.000 0.000 0.319 19 W C 1.908 178.413 176.519 -0.024 0.000 1.165 19 W CA 1.459 58.747 57.345 -0.095 0.000 1.356 19 W CB -0.995 28.400 29.460 -0.108 0.000 1.172 19 W HN 0.089 nan 8.180 nan 0.000 0.478 20 Y N 0.368 120.550 120.300 -0.198 0.000 2.139 20 Y HA -0.409 4.141 4.550 0.000 0.000 0.282 20 Y C 2.531 178.191 175.900 -0.400 0.000 1.179 20 Y CA 2.701 60.499 58.100 -0.505 0.000 1.161 20 Y CB -1.478 36.934 38.460 -0.080 0.000 0.970 20 Y HN 0.284 nan 8.280 nan 0.000 0.511 21 Y N 0.780 120.943 120.300 -0.229 0.000 2.030 21 Y HA -0.384 4.166 4.550 0.000 0.000 0.274 21 Y C 2.496 178.073 175.900 -0.539 0.000 1.153 21 Y CA 2.443 60.383 58.100 -0.266 0.000 1.115 21 Y CB -1.058 37.468 38.460 0.109 0.000 0.969 21 Y HN 0.216 nan 8.280 nan 0.000 0.488 22 N N -0.073 118.566 118.700 -0.102 0.000 2.258 22 N HA -0.219 4.521 4.740 0.000 0.000 0.187 22 N C 1.714 176.907 175.510 -0.529 0.000 1.012 22 N CA 1.343 54.271 53.050 -0.203 0.000 0.870 22 N CB -0.403 38.050 38.487 -0.058 0.000 0.977 22 N HN 0.569 nan 8.380 nan 0.000 0.434 23 A N 0.213 122.558 122.820 -0.792 0.000 1.897 23 A HA 0.108 4.428 4.320 0.000 0.000 0.215 23 A C 2.287 179.373 177.584 -0.829 0.000 1.181 23 A CA 1.480 52.977 52.037 -0.900 0.000 0.620 23 A CB -1.033 17.125 19.000 -1.403 0.000 0.821 23 A HN 0.332 nan 8.150 nan 0.000 0.443 24 A N -1.515 120.684 122.820 -1.034 0.000 1.917 24 A HA 0.185 4.505 4.320 0.000 0.000 0.219 24 A C 2.328 179.467 177.584 -0.742 0.000 1.182 24 A CA 2.212 53.698 52.037 -0.918 0.000 0.633 24 A CB -1.189 17.191 19.000 -1.034 0.000 0.819 24 A HN 2.012 nan 8.150 nan 0.000 0.448 25 G N -2.302 105.962 108.800 -0.894 0.000 2.176 25 G HA2 -0.359 3.601 3.960 0.000 0.000 0.253 25 G HA3 -0.359 3.601 3.960 0.000 0.000 0.253 25 G C 0.734 175.307 174.900 -0.544 0.000 0.979 25 G CA 0.831 45.533 45.100 -0.664 0.000 0.641 25 G HN 1.089 nan 8.290 nan 0.000 0.530 26 F N 1.861 121.564 119.950 -0.413 0.000 2.171 26 F HA -0.029 4.498 4.527 0.000 0.000 0.300 26 F C 2.281 177.900 175.800 -0.302 0.000 1.090 26 F CA 1.108 58.916 58.000 -0.320 0.000 1.293 26 F CB -0.993 37.848 39.000 -0.265 0.000 1.013 26 F HN 0.221 nan 8.300 nan 0.000 0.486 27 N N 2.288 120.801 118.700 -0.313 0.000 2.132 27 N HA -0.250 4.491 4.740 0.000 0.000 0.191 27 N C 1.247 176.589 175.510 -0.280 0.000 1.015 27 N CA 1.880 54.829 53.050 -0.170 0.000 0.864 27 N CB -0.815 37.570 38.487 -0.170 0.000 1.006 27 N HN 0.517 nan 8.380 nan 0.000 0.430 28 K N 0.591 120.603 120.400 -0.647 0.000 2.442 28 K HA 0.063 4.383 4.320 0.000 0.000 0.198 28 K C 0.896 177.254 176.600 -0.404 0.000 1.042 28 K CA 0.532 56.222 56.287 -0.995 0.000 0.958 28 K CB 0.031 31.828 32.500 -1.171 0.000 0.766 28 K HN 0.301 nan 8.250 nan 0.000 0.474 29 L N 0.559 121.646 121.223 -0.226 0.000 3.154 29 L HA 0.274 4.614 4.340 0.000 0.000 0.266 29 L C 0.719 177.558 176.870 -0.052 0.000 1.300 29 L CA -0.449 54.323 54.840 -0.113 0.000 1.028 29 L CB 0.320 42.317 42.059 -0.103 0.000 1.412 29 L HN 0.204 nan 8.230 nan 0.000 0.564 30 G N 0.667 109.464 108.800 -0.005 0.000 2.320 30 G HA2 -0.314 3.646 3.960 0.000 0.000 0.291 30 G HA3 -0.314 3.646 3.960 0.000 0.000 0.291 30 G C 0.574 175.513 174.900 0.064 0.000 0.994 30 G CA 0.707 45.842 45.100 0.058 0.000 0.760 30 G HN 0.383 nan 8.290 nan 0.000 0.514 31 L N -1.524 119.736 121.223 0.061 0.000 2.470 31 L HA 0.617 4.957 4.340 0.000 0.000 0.243 31 L C 1.156 178.107 176.870 0.136 0.000 1.227 31 L CA -0.193 54.684 54.840 0.061 0.000 0.824 31 L CB 0.441 42.507 42.059 0.012 0.000 1.175 31 L HN 0.171 nan 8.230 nan 0.000 0.503 32 M N -0.405 119.218 119.600 0.040 0.000 2.501 32 M HA 0.286 4.766 4.480 0.000 0.000 0.293 32 M C 0.642 176.806 176.300 -0.228 0.000 1.192 32 M CA -0.654 54.679 55.300 0.056 0.000 0.886 32 M CB 2.643 35.302 32.600 0.100 0.000 1.710 32 M HN 0.477 nan 8.290 nan 0.000 0.457 33 R N 0.838 121.212 120.500 -0.210 0.000 2.134 33 R HA -0.214 4.126 4.340 0.000 0.000 0.248 33 R C 0.686 176.739 176.300 -0.411 0.000 1.143 33 R CA 2.352 58.165 56.100 -0.478 0.000 0.957 33 R CB -0.036 30.215 30.300 -0.081 0.000 0.867 33 R HN 0.692 nan 8.270 nan 0.000 0.441 34 D N 0.281 120.462 120.400 -0.365 0.000 2.218 34 D HA -0.119 4.521 4.640 0.000 0.000 0.204 34 D C 1.245 177.399 176.300 -0.244 0.000 0.976 34 D CA 0.999 54.758 54.000 -0.402 0.000 0.853 34 D CB -0.288 40.034 40.800 -0.796 0.000 0.939 34 D HN 0.282 nan 8.370 nan 0.000 0.481 35 D N -0.499 119.795 120.400 -0.177 0.000 2.219 35 D HA -0.088 4.552 4.640 0.000 0.000 0.205 35 D C 1.928 178.132 176.300 -0.159 0.000 0.970 35 D CA 1.095 55.047 54.000 -0.080 0.000 0.851 35 D CB -0.284 40.478 40.800 -0.063 0.000 0.943 35 D HN 0.319 nan 8.370 nan 0.000 0.488 36 T N -1.685 112.694 114.554 -0.291 0.000 3.081 36 T HA 0.099 4.449 4.350 0.000 0.000 0.250 36 T C 1.070 175.666 174.700 -0.173 0.000 1.100 36 T CA -0.488 61.440 62.100 -0.287 0.000 1.038 36 T CB 0.357 68.895 68.868 -0.549 0.000 0.962 36 T HN -0.037 nan 8.240 nan 0.000 0.516 37 I N 3.536 124.023 120.570 -0.139 0.000 2.752 37 I HA -0.017 4.153 4.170 0.000 0.000 0.289 37 I C 0.696 176.830 176.117 0.029 0.000 1.197 37 I CA -0.049 61.218 61.300 -0.056 0.000 1.432 37 I CB 0.013 37.977 38.000 -0.060 0.000 1.359 37 I HN 0.476 nan 8.210 nan 0.000 0.571 38 H N 7.756 126.793 119.070 -0.055 0.000 3.046 38 H HA 0.041 4.597 4.556 0.000 0.000 0.303 38 H C -0.229 175.086 175.328 -0.023 0.000 1.002 38 H CA -0.419 55.608 56.048 -0.036 0.000 1.460 38 H CB 0.439 30.186 29.762 -0.025 0.000 1.493 38 H HN 0.522 nan 8.280 nan 0.000 0.559 39 E N 5.071 125.246 120.200 -0.043 0.000 2.166 39 E HA -0.031 4.319 4.350 0.000 0.000 0.279 39 E C -0.111 176.250 176.600 -0.398 0.000 1.095 39 E CA -0.280 56.018 56.400 -0.169 0.000 0.888 39 E CB 0.451 30.120 29.700 -0.050 0.000 1.041 39 E HN 0.657 nan 8.360 nan 0.000 0.414 40 N N 2.149 120.654 118.700 -0.325 0.000 2.992 40 N HA 0.120 4.860 4.740 0.000 0.000 0.338 40 N C 0.235 175.672 175.510 -0.122 0.000 1.376 40 N CA -0.491 52.402 53.050 -0.262 0.000 0.778 40 N CB 0.183 38.519 38.487 -0.251 0.000 1.232 40 N HN -0.006 nan 8.380 nan 0.000 0.581 41 D N -0.479 119.872 120.400 -0.082 0.000 2.077 41 D HA -0.096 4.544 4.640 0.000 0.000 0.196 41 D C 0.964 177.245 176.300 -0.032 0.000 0.986 41 D CA 1.316 55.288 54.000 -0.045 0.000 0.829 41 D CB -0.562 40.219 40.800 -0.030 0.000 0.983 41 D HN 0.503 nan 8.370 nan 0.000 0.453 42 D N 0.196 120.579 120.400 -0.028 0.000 2.116 42 D HA -0.129 4.511 4.640 0.000 0.000 0.193 42 D C 2.296 178.593 176.300 -0.005 0.000 0.998 42 D CA 0.645 54.640 54.000 -0.010 0.000 0.836 42 D CB -0.501 40.295 40.800 -0.006 0.000 0.951 42 D HN 0.073 nan 8.370 nan 0.000 0.449 43 V N 0.636 120.535 119.914 -0.025 0.000 2.261 43 V HA -0.263 3.857 4.120 0.000 0.000 0.246 43 V C 2.443 178.536 176.094 -0.001 0.000 1.047 43 V CA 1.733 64.025 62.300 -0.013 0.000 1.015 43 V CB -0.473 31.324 31.823 -0.044 0.000 0.642 43 V HN 0.127 nan 8.190 nan 0.000 0.446 44 K N -0.113 120.275 120.400 -0.019 0.000 2.074 44 K HA -0.290 4.030 4.320 0.000 0.000 0.209 44 K C 2.190 178.791 176.600 0.001 0.000 1.048 44 K CA 2.110 58.393 56.287 -0.007 0.000 0.926 44 K CB -0.155 32.334 32.500 -0.018 0.000 0.713 44 K HN 0.531 nan 8.250 nan 0.000 0.444 45 E N 0.158 120.356 120.200 -0.002 0.000 2.072 45 E HA -0.114 4.236 4.350 0.000 0.000 0.191 45 E C 1.647 178.248 176.600 0.002 0.000 0.985 45 E CA 1.436 57.835 56.400 -0.003 0.000 0.801 45 E CB -0.231 29.470 29.700 0.002 0.000 0.750 45 E HN 0.318 nan 8.360 nan 0.000 0.452 46 A N 1.300 124.137 122.820 0.028 0.000 1.908 46 A HA -0.171 4.149 4.320 0.000 0.000 0.218 46 A C 2.256 179.833 177.584 -0.012 0.000 1.181 46 A CA 1.721 53.789 52.037 0.053 0.000 0.627 46 A CB -0.807 18.262 19.000 0.114 0.000 0.818 46 A HN 0.414 nan 8.150 nan 0.000 0.445 47 I N -0.805 119.779 120.570 0.023 0.000 2.226 47 I HA -0.256 3.915 4.170 0.000 0.000 0.245 47 I C 2.622 178.743 176.117 0.006 0.000 1.100 47 I CA 1.887 63.216 61.300 0.049 0.000 1.374 47 I CB -1.012 37.046 38.000 0.096 0.000 1.057 47 I HN 0.457 nan 8.210 nan 0.000 0.413 48 R N 1.797 122.279 120.500 -0.030 0.000 2.080 48 R HA -0.165 4.175 4.340 0.000 0.000 0.236 48 R C 2.409 178.623 176.300 -0.144 0.000 1.137 48 R CA 1.654 57.701 56.100 -0.088 0.000 0.943 48 R CB -0.173 30.087 30.300 -0.066 0.000 0.846 48 R HN 0.287 nan 8.270 nan 0.000 0.431 49 R N 0.553 120.961 120.500 -0.154 0.000 2.341 49 R HA -0.002 4.338 4.340 0.000 0.000 0.213 49 R C 0.300 176.328 176.300 -0.453 0.000 1.082 49 R CA 0.222 56.185 56.100 -0.228 0.000 1.017 49 R CB -0.361 29.855 30.300 -0.140 0.000 0.860 49 R HN 0.234 nan 8.270 nan 0.000 0.473 50 L N 1.740 122.705 121.223 -0.430 0.000 2.439 50 L HA 0.195 4.535 4.340 0.000 0.000 0.269 50 L C -1.993 174.736 176.870 -0.235 0.000 1.179 50 L CA -2.176 52.382 54.840 -0.469 0.000 0.828 50 L CB -0.207 41.714 42.059 -0.229 0.000 1.106 50 L HN -0.241 nan 8.230 nan 0.000 0.467 51 P HA 0.037 nan 4.420 nan 0.000 0.272 51 P C 0.363 177.643 177.300 -0.033 0.000 1.240 51 P CA -0.374 62.687 63.100 -0.064 0.000 0.791 51 P CB 0.721 32.419 31.700 -0.003 0.000 0.978 52 E N 2.184 122.368 120.200 -0.027 0.000 2.035 52 E HA -0.314 4.036 4.350 0.000 0.000 0.204 52 E C 1.537 178.162 176.600 0.040 0.000 1.025 52 E CA 2.605 59.005 56.400 0.000 0.000 0.835 52 E CB -0.916 28.776 29.700 -0.013 0.000 0.764 52 E HN 0.618 nan 8.360 nan 0.000 0.457 53 N N 0.169 118.878 118.700 0.014 0.000 2.036 53 N HA -0.274 4.467 4.740 0.000 0.000 0.199 53 N C 2.070 177.570 175.510 -0.016 0.000 1.036 53 N CA 1.950 55.003 53.050 0.004 0.000 0.870 53 N CB -0.728 37.759 38.487 -0.001 0.000 1.055 53 N HN 0.174 nan 8.380 nan 0.000 0.436 54 L N -0.646 120.553 121.223 -0.041 0.000 1.943 54 L HA -0.237 4.103 4.340 0.000 0.000 0.215 54 L C 2.646 179.429 176.870 -0.145 0.000 1.074 54 L CA 1.939 56.692 54.840 -0.145 0.000 0.759 54 L CB -1.107 40.845 42.059 -0.179 0.000 0.888 54 L HN 0.222 nan 8.230 nan 0.000 0.433 55 Y N 1.515 121.704 120.300 -0.185 0.000 2.029 55 Y HA -0.414 4.136 4.550 0.000 0.000 0.269 55 Y C 2.423 178.268 175.900 -0.092 0.000 1.201 55 Y CA 2.259 60.276 58.100 -0.140 0.000 1.115 55 Y CB -0.469 37.927 38.460 -0.107 0.000 0.945 55 Y HN 0.287 nan 8.280 nan 0.000 0.497 56 D N 0.074 120.540 120.400 0.110 0.000 2.133 56 D HA -0.199 4.441 4.640 0.000 0.000 0.195 56 D C 1.828 178.103 176.300 -0.042 0.000 0.997 56 D CA 1.759 55.781 54.000 0.036 0.000 0.840 56 D CB -0.477 40.363 40.800 0.066 0.000 0.947 56 D HN 0.495 nan 8.370 nan 0.000 0.452 57 D N -0.125 120.242 120.400 -0.056 0.000 2.097 57 D HA -0.124 4.516 4.640 0.000 0.000 0.197 57 D C 2.041 178.313 176.300 -0.047 0.000 0.984 57 D CA 0.582 54.567 54.000 -0.024 0.000 0.826 57 D CB -0.245 40.526 40.800 -0.048 0.000 0.973 57 D HN 0.206 nan 8.370 nan 0.000 0.460 58 R N 1.087 121.476 120.500 -0.184 0.000 2.127 58 R HA -0.130 4.210 4.340 0.000 0.000 0.238 58 R C 2.219 178.412 176.300 -0.178 0.000 1.134 58 R CA 1.379 57.369 56.100 -0.183 0.000 0.975 58 R CB -0.193 29.943 30.300 -0.273 0.000 0.865 58 R HN 0.226 nan 8.270 nan 0.000 0.447 59 V N -0.813 118.948 119.914 -0.255 0.000 2.591 59 V HA -0.103 4.018 4.120 0.000 0.000 0.249 59 V C 1.834 177.895 176.094 -0.055 0.000 1.053 59 V CA 1.506 63.682 62.300 -0.207 0.000 1.068 59 V CB -0.650 31.014 31.823 -0.265 0.000 0.689 59 V HN 0.355 nan 8.190 nan 0.000 0.462 60 F N 1.016 120.896 119.950 -0.117 0.000 2.259 60 F HA 0.095 4.622 4.527 0.000 0.000 0.298 60 F C 2.491 178.262 175.800 -0.048 0.000 1.088 60 F CA 1.469 59.430 58.000 -0.066 0.000 1.358 60 F CB -0.082 38.890 39.000 -0.047 0.000 1.040 60 F HN 0.023 nan 8.300 nan 0.000 0.505 61 R N 0.690 121.106 120.500 -0.139 0.000 2.082 61 R HA -0.165 4.175 4.340 0.000 0.000 0.228 61 R C 2.258 178.423 176.300 -0.225 0.000 1.140 61 R CA 2.288 58.278 56.100 -0.184 0.000 0.920 61 R CB -0.768 29.515 30.300 -0.030 0.000 0.828 61 R HN 0.328 nan 8.270 nan 0.000 0.430 62 I N 0.937 121.415 120.570 -0.153 0.000 2.315 62 I HA -0.337 3.833 4.170 0.000 0.000 0.251 62 I C 2.482 178.498 176.117 -0.168 0.000 1.125 62 I CA 1.402 62.620 61.300 -0.138 0.000 1.392 62 I CB -0.370 37.566 38.000 -0.108 0.000 1.065 62 I HN 0.230 nan 8.210 nan 0.000 0.424 63 K N 0.993 121.263 120.400 -0.216 0.000 2.097 63 K HA -0.158 4.162 4.320 0.000 0.000 0.205 63 K C 2.388 178.824 176.600 -0.273 0.000 1.050 63 K CA 1.083 57.245 56.287 -0.208 0.000 0.938 63 K CB -0.045 32.352 32.500 -0.171 0.000 0.718 63 K HN 0.115 nan 8.250 nan 0.000 0.442 64 R N -0.235 119.993 120.500 -0.453 0.000 2.075 64 R HA -0.085 4.255 4.340 0.000 0.000 0.232 64 R C 2.156 178.333 176.300 -0.205 0.000 1.126 64 R CA 1.296 57.163 56.100 -0.387 0.000 0.963 64 R CB -0.219 29.789 30.300 -0.488 0.000 0.858 64 R HN 0.262 nan 8.270 nan 0.000 0.435 65 A N 0.989 123.701 122.820 -0.181 0.000 1.855 65 A HA -0.135 4.185 4.320 0.000 0.000 0.215 65 A C 2.177 179.702 177.584 -0.099 0.000 1.191 65 A CA 1.063 53.028 52.037 -0.120 0.000 0.613 65 A CB -0.616 18.321 19.000 -0.106 0.000 0.829 65 A HN 0.259 nan 8.150 nan 0.000 0.442 66 L N -0.476 120.687 121.223 -0.099 0.000 2.127 66 L HA -0.220 4.120 4.340 0.000 0.000 0.211 66 L C 2.331 179.160 176.870 -0.068 0.000 1.089 66 L CA 1.816 56.611 54.840 -0.076 0.000 0.757 66 L CB -0.513 41.503 42.059 -0.070 0.000 0.899 66 L HN 0.574 nan 8.230 nan 0.000 0.434 67 D N -0.176 120.176 120.400 -0.080 0.000 2.144 67 D HA -0.164 4.476 4.640 0.000 0.000 0.200 67 D C 2.263 178.532 176.300 -0.051 0.000 0.978 67 D CA 0.955 54.919 54.000 -0.060 0.000 0.833 67 D CB 0.135 40.897 40.800 -0.063 0.000 0.961 67 D HN 0.187 nan 8.370 nan 0.000 0.470 68 L N -0.161 121.024 121.223 -0.063 0.000 1.973 68 L HA -0.148 4.192 4.340 0.000 0.000 0.208 68 L C 2.591 179.431 176.870 -0.050 0.000 1.073 68 L CA 1.322 56.131 54.840 -0.052 0.000 0.746 68 L CB -0.917 41.104 42.059 -0.063 0.000 0.891 68 L HN 0.104 nan 8.230 nan 0.000 0.433 69 S N -0.343 115.322 115.700 -0.059 0.000 2.413 69 S HA -0.320 4.150 4.470 0.000 0.000 0.237 69 S C 1.979 176.553 174.600 -0.044 0.000 1.044 69 S CA 2.067 60.234 58.200 -0.055 0.000 1.024 69 S CB -0.272 62.893 63.200 -0.059 0.000 0.829 69 S HN 0.348 nan 8.310 nan 0.000 0.475 70 M N 1.690 121.266 119.600 -0.040 0.000 2.091 70 M HA -0.126 4.354 4.480 0.000 0.000 0.259 70 M C 1.905 178.190 176.300 -0.025 0.000 1.076 70 M CA 1.981 57.262 55.300 -0.031 0.000 1.111 70 M CB -0.365 32.219 32.600 -0.027 0.000 1.291 70 M HN 0.373 nan 8.290 nan 0.000 0.417 71 R N 0.571 121.057 120.500 -0.023 0.000 2.340 71 R HA 0.044 4.384 4.340 0.000 0.000 0.215 71 R C 0.339 176.628 176.300 -0.018 0.000 1.017 71 R CA 0.397 56.487 56.100 -0.017 0.000 1.111 71 R CB -0.738 29.555 30.300 -0.011 0.000 1.049 71 R HN 0.609 nan 8.270 nan 0.000 0.490 72 Q N 0.154 119.939 119.800 -0.026 0.000 2.436 72 Q HA -0.223 4.118 4.340 0.000 0.000 0.264 72 Q C -0.321 175.663 176.000 -0.027 0.000 1.093 72 Q CA 1.089 56.874 55.803 -0.029 0.000 0.994 72 Q CB -0.471 28.251 28.738 -0.027 0.000 1.434 72 Q HN 0.569 nan 8.270 nan 0.000 0.520 73 Q N -0.587 119.199 119.800 -0.023 0.000 2.204 73 Q HA 0.720 5.060 4.340 0.000 0.000 0.175 73 Q C -0.002 175.982 176.000 -0.028 0.000 1.020 73 Q CA -0.413 55.383 55.803 -0.012 0.000 1.078 73 Q CB 1.088 29.828 28.738 0.002 0.000 1.228 73 Q HN 0.327 nan 8.270 nan 0.000 0.550 74 I N -0.340 120.226 120.570 -0.007 0.000 3.093 74 I HA 0.214 4.385 4.170 0.000 0.000 0.308 74 I C -1.271 174.882 176.117 0.060 0.000 1.303 74 I CA -0.666 60.617 61.300 -0.028 0.000 0.975 74 I CB 2.295 40.248 38.000 -0.079 0.000 1.286 74 I HN 0.373 nan 8.210 nan 0.000 0.459 75 L N 5.312 126.585 121.223 0.084 0.000 2.417 75 L HA 0.342 4.682 4.340 0.000 0.000 0.268 75 L C -2.118 175.003 176.870 0.418 0.000 1.158 75 L CA -1.298 53.669 54.840 0.213 0.000 0.819 75 L CB 0.212 42.403 42.059 0.219 0.000 1.112 75 L HN 0.311 nan 8.230 nan 0.000 0.458 76 P HA -0.124 nan 4.420 nan 0.000 0.266 76 P C 0.160 177.462 177.300 0.003 0.000 1.180 76 P CA 0.212 63.394 63.100 0.136 0.000 0.765 76 P CB 0.445 32.180 31.700 0.059 0.000 0.806 77 K N 2.737 122.919 120.400 -0.363 0.000 2.097 77 K HA -0.196 4.124 4.320 0.000 0.000 0.206 77 K C 1.479 177.606 176.600 -0.789 0.000 1.049 77 K CA 1.795 57.338 56.287 -1.240 0.000 0.933 77 K CB -0.041 31.806 32.500 -1.088 0.000 0.717 77 K HN 0.486 nan 8.250 nan 0.000 0.442 78 E N 0.418 120.416 120.200 -0.337 0.000 2.070 78 E HA -0.240 4.110 4.350 0.000 0.000 0.197 78 E C 1.772 178.336 176.600 -0.059 0.000 1.004 78 E CA 1.360 57.662 56.400 -0.164 0.000 0.805 78 E CB -0.189 29.460 29.700 -0.084 0.000 0.744 78 E HN 0.444 nan 8.360 nan 0.000 0.451 79 Q N -0.202 119.609 119.800 0.020 0.000 2.403 79 Q HA -0.012 4.328 4.340 0.000 0.000 0.203 79 Q C -0.165 176.001 176.000 0.277 0.000 0.932 79 Q CA -0.245 55.638 55.803 0.134 0.000 0.945 79 Q CB 0.078 28.898 28.738 0.138 0.000 1.045 79 Q HN 0.209 nan 8.270 nan 0.000 0.511 80 W N 1.858 123.182 121.300 0.039 0.000 2.124 80 W HA 0.016 4.676 4.660 0.000 0.000 0.356 80 W C 1.076 177.643 176.519 0.080 0.000 1.302 80 W CA -0.546 56.827 57.345 0.047 0.000 1.293 80 W CB -0.115 29.365 29.460 0.033 0.000 1.199 80 W HN -0.181 nan 8.180 nan 0.000 0.606 81 T N 2.181 116.943 114.554 0.347 0.000 2.749 81 T HA 0.282 4.632 4.350 0.000 0.000 0.295 81 T C -0.087 174.817 174.700 0.340 0.000 0.936 81 T CA -0.739 61.539 62.100 0.296 0.000 1.060 81 T CB -0.087 68.944 68.868 0.272 0.000 0.904 81 T HN 0.252 nan 8.240 nan 0.000 0.500 82 K N 4.661 125.196 120.400 0.226 0.000 2.383 82 K HA 0.091 4.411 4.320 0.000 0.000 0.286 82 K C 0.023 176.646 176.600 0.038 0.000 1.051 82 K CA -0.510 55.871 56.287 0.157 0.000 0.974 82 K CB 0.321 32.881 32.500 0.100 0.000 0.968 82 K HN 0.712 nan 8.250 nan 0.000 0.475 83 Y N 3.114 123.221 120.300 -0.323 0.000 2.960 83 Y HA -0.251 4.299 4.550 0.000 0.000 0.345 83 Y C 0.533 176.226 175.900 -0.346 0.000 1.277 83 Y CA 0.764 58.358 58.100 -0.844 0.000 1.508 83 Y CB 0.280 38.179 38.460 -0.935 0.000 1.317 83 Y HN 0.756 nan 8.280 nan 0.000 0.639 84 E N 3.203 122.815 120.200 -0.980 0.000 2.103 84 E HA -0.348 4.002 4.350 0.000 0.000 0.186 84 E C 0.239 176.744 176.600 -0.158 0.000 1.392 84 E CA 1.286 57.394 56.400 -0.487 0.000 0.691 84 E CB -0.752 28.709 29.700 -0.399 0.000 1.068 84 E HN 0.692 nan 8.360 nan 0.000 0.328 85 E N 0.405 120.534 120.200 -0.119 0.000 2.662 85 E HA -0.011 4.339 4.350 0.000 0.000 0.187 85 E C -0.588 176.008 176.600 -0.006 0.000 0.924 85 E CA -0.158 56.227 56.400 -0.025 0.000 1.330 85 E CB 0.501 30.210 29.700 0.016 0.000 1.136 85 E HN 0.174 nan 8.360 nan 0.000 0.569 86 D N 2.007 122.370 120.400 -0.061 0.000 2.396 86 D HA 0.071 4.711 4.640 0.000 0.000 0.225 86 D C -0.681 175.612 176.300 -0.012 0.000 1.121 86 D CA -0.349 53.656 54.000 0.007 0.000 0.853 86 D CB 0.725 41.548 40.800 0.040 0.000 1.043 86 D HN -0.064 nan 8.370 nan 0.000 0.500 87 K N 2.367 122.794 120.400 0.045 0.000 2.383 87 K HA 0.023 4.343 4.320 0.000 0.000 0.286 87 K C 0.254 176.870 176.600 0.027 0.000 1.051 87 K CA -0.218 56.104 56.287 0.059 0.000 0.974 87 K CB 1.063 33.642 32.500 0.131 0.000 0.968 87 K HN 0.244 nan 8.250 nan 0.000 0.475 88 S N 4.144 119.830 115.700 -0.024 0.000 4.120 88 S HA 0.041 4.511 4.470 0.000 0.000 0.196 88 S C 1.236 175.788 174.600 -0.080 0.000 1.447 88 S CA -0.714 57.421 58.200 -0.109 0.000 0.939 88 S CB -0.624 62.527 63.200 -0.081 0.000 1.496 88 S HN 0.519 nan 8.310 nan 0.000 0.460 89 Y N 1.116 121.446 120.300 0.050 0.000 2.403 89 Y HA 0.071 4.621 4.550 0.000 0.000 0.291 89 Y C 1.455 177.457 175.900 0.170 0.000 1.143 89 Y CA 0.784 58.941 58.100 0.095 0.000 1.257 89 Y CB -0.126 38.395 38.460 0.101 0.000 0.984 89 Y HN 0.496 nan 8.280 nan 0.000 0.550 90 L N -0.054 121.225 121.223 0.092 0.000 2.357 90 L HA 0.020 4.360 4.340 0.000 0.000 0.211 90 L C 2.493 179.479 176.870 0.194 0.000 1.075 90 L CA 0.656 55.679 54.840 0.304 0.000 0.830 90 L CB -0.130 41.972 42.059 0.073 0.000 0.996 90 L HN 0.254 nan 8.230 nan 0.000 0.467 91 E N 0.544 120.760 120.200 0.026 0.000 2.086 91 E HA -0.276 4.074 4.350 0.000 0.000 0.205 91 E C -0.791 175.795 176.600 -0.022 0.000 1.027 91 E CA 2.235 58.631 56.400 -0.007 0.000 0.830 91 E CB -0.621 29.055 29.700 -0.041 0.000 0.751 91 E HN 0.334 nan 8.360 nan 0.000 0.456 92 P HA -0.172 nan 4.420 nan 0.000 0.216 92 P C 0.594 177.762 177.300 -0.220 0.000 1.153 92 P CA 1.483 64.451 63.100 -0.219 0.000 0.858 92 P CB -0.148 31.316 31.700 -0.394 0.000 0.789 93 Y N -1.123 119.200 120.300 0.038 0.000 2.163 93 Y HA -0.073 4.477 4.550 0.000 0.000 0.288 93 Y C 2.506 178.421 175.900 0.024 0.000 1.136 93 Y CA 0.743 58.864 58.100 0.035 0.000 1.147 93 Y CB -1.479 37.013 38.460 0.053 0.000 0.987 93 Y HN -0.173 nan 8.280 nan 0.000 0.509 94 L N 0.310 121.640 121.223 0.177 0.000 2.042 94 L HA -0.276 4.064 4.340 0.000 0.000 0.210 94 L C 2.586 179.488 176.870 0.054 0.000 1.076 94 L CA 1.641 56.539 54.840 0.096 0.000 0.749 94 L CB -0.323 41.775 42.059 0.065 0.000 0.893 94 L HN 0.200 nan 8.230 nan 0.000 0.432 95 K N -0.320 120.099 120.400 0.031 0.000 2.009 95 K HA -0.297 4.023 4.320 0.000 0.000 0.210 95 K C 2.056 178.667 176.600 0.019 0.000 1.049 95 K CA 2.082 58.377 56.287 0.012 0.000 0.929 95 K CB -0.054 32.440 32.500 -0.010 0.000 0.714 95 K HN 0.211 nan 8.250 nan 0.000 0.440 96 E N 0.217 120.430 120.200 0.022 0.000 2.150 96 E HA -0.108 4.242 4.350 0.000 0.000 0.193 96 E C 1.730 178.355 176.600 0.042 0.000 0.985 96 E CA 0.898 57.315 56.400 0.028 0.000 0.814 96 E CB 0.026 29.742 29.700 0.026 0.000 0.752 96 E HN 0.125 nan 8.360 nan 0.000 0.466 97 V N 0.703 120.652 119.914 0.058 0.000 2.343 97 V HA -0.250 3.870 4.120 0.000 0.000 0.247 97 V C 2.332 178.446 176.094 0.032 0.000 1.051 97 V CA 1.832 64.161 62.300 0.048 0.000 1.036 97 V CB -0.409 31.448 31.823 0.056 0.000 0.654 97 V HN 0.340 nan 8.190 nan 0.000 0.451 98 I N -0.597 119.991 120.570 0.030 0.000 2.179 98 I HA -0.234 3.936 4.170 0.000 0.000 0.242 98 I C 2.766 178.898 176.117 0.025 0.000 1.088 98 I CA 1.528 62.842 61.300 0.023 0.000 1.357 98 I CB -0.548 37.464 38.000 0.020 0.000 1.051 98 I HN 0.217 nan 8.210 nan 0.000 0.409 99 R N 1.241 121.756 120.500 0.025 0.000 2.119 99 R HA -0.251 4.089 4.340 0.000 0.000 0.246 99 R C 2.053 178.371 176.300 0.031 0.000 1.146 99 R CA 2.101 58.216 56.100 0.026 0.000 0.962 99 R CB -0.230 30.083 30.300 0.022 0.000 0.863 99 R HN 0.485 nan 8.270 nan 0.000 0.442 100 E N -0.411 119.806 120.200 0.027 0.000 2.028 100 E HA -0.220 4.130 4.350 0.000 0.000 0.191 100 E C 2.186 178.802 176.600 0.027 0.000 0.988 100 E CA 1.122 57.536 56.400 0.023 0.000 0.799 100 E CB -0.239 29.470 29.700 0.015 0.000 0.755 100 E HN 0.317 nan 8.360 nan 0.000 0.447 101 R N 1.552 122.067 120.500 0.025 0.000 2.091 101 R HA -0.174 4.166 4.340 0.000 0.000 0.238 101 R C 2.027 178.352 176.300 0.041 0.000 1.136 101 R CA 1.584 57.700 56.100 0.027 0.000 0.959 101 R CB 0.003 30.316 30.300 0.021 0.000 0.856 101 R HN -0.006 nan 8.270 nan 0.000 0.437 102 K N 0.393 120.818 120.400 0.043 0.000 2.103 102 K HA -0.216 4.104 4.320 0.000 0.000 0.207 102 K C 2.031 178.680 176.600 0.080 0.000 1.048 102 K CA 1.675 57.993 56.287 0.051 0.000 0.930 102 K CB -0.142 32.383 32.500 0.041 0.000 0.716 102 K HN 0.435 nan 8.250 nan 0.000 0.444 103 E N 1.332 121.587 120.200 0.092 0.000 2.077 103 E HA -0.200 4.150 4.350 0.000 0.000 0.193 103 E C 1.911 178.649 176.600 0.229 0.000 0.989 103 E CA 1.169 57.665 56.400 0.159 0.000 0.800 103 E CB 0.154 29.929 29.700 0.125 0.000 0.746 103 E HN 0.259 nan 8.360 nan 0.000 0.452 104 R N 0.262 120.840 120.500 0.131 0.000 2.090 104 R HA -0.077 4.263 4.340 0.000 0.000 0.228 104 R C 2.362 178.763 176.300 0.169 0.000 1.110 104 R CA 1.320 57.501 56.100 0.135 0.000 0.973 104 R CB -0.244 30.084 30.300 0.046 0.000 0.869 104 R HN 0.185 nan 8.270 nan 0.000 0.440 105 E N 0.825 121.094 120.200 0.114 0.000 2.085 105 E HA -0.185 4.165 4.350 0.000 0.000 0.194 105 E C 1.901 178.556 176.600 0.092 0.000 0.994 105 E CA 1.155 57.607 56.400 0.086 0.000 0.801 105 E CB 0.179 29.913 29.700 0.057 0.000 0.743 105 E HN 0.235 nan 8.360 nan 0.000 0.453 106 E N -0.673 119.590 120.200 0.105 0.000 2.107 106 E HA -0.162 4.188 4.350 0.000 0.000 0.191 106 E C 1.691 178.311 176.600 0.034 0.000 0.982 106 E CA 0.633 57.066 56.400 0.054 0.000 0.809 106 E CB -0.223 29.504 29.700 0.045 0.000 0.756 106 E HN 0.425 nan 8.360 nan 0.000 0.459 107 W N 1.157 122.458 121.300 0.002 0.000 2.425 107 W HA -0.064 4.596 4.660 0.000 0.000 0.277 107 W C 2.278 178.798 176.519 0.001 0.000 1.231 107 W CA 1.439 58.785 57.345 0.002 0.000 1.248 107 W CB -0.089 29.372 29.460 0.002 0.000 1.117 107 W HN 0.035 nan 8.180 nan 0.000 0.568 108 A N -0.220 122.716 122.820 0.193 0.000 2.167 108 A HA -0.087 4.233 4.320 0.000 0.000 0.214 108 A C 1.747 179.363 177.584 0.054 0.000 1.151 108 A CA 1.056 53.165 52.037 0.121 0.000 0.735 108 A CB -0.384 18.673 19.000 0.096 0.000 0.802 108 A HN 0.349 nan 8.150 nan 0.000 0.467 109 K N 0.655 121.065 120.400 0.016 0.000 2.323 109 K HA 0.034 4.354 4.320 0.000 0.000 0.197 109 K C 0.723 177.301 176.600 -0.037 0.000 1.043 109 K CA 0.352 56.632 56.287 -0.012 0.000 0.997 109 K CB 0.073 32.560 32.500 -0.021 0.000 0.807 109 K HN 0.626 nan 8.250 nan 0.000 0.497 110 K N 0.000 120.356 120.400 -0.074 0.000 2.780 110 K HA 0.000 4.320 4.320 0.000 0.000 0.191 110 K CA 0.000 56.227 56.287 -0.101 0.000 0.838 110 K CB 0.000 32.379 32.500 -0.202 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543