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 1th7_1_B DATA FIRST_RESID 1 DATA SEQUENCE GAMNFLAETA HKVLAESLNN LVLVKLKGNK EVRGMLRSYD QHMNLVLSDS DATA SEQUENCE EEIQSDGSGK KLGTIVIRGD NVILISPL 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.000 1 G C 0.000 174.959 174.900 0.099 0.000 0.000 1 G CA 0.000 45.152 45.100 0.086 0.000 0.000 2 A N 2.796 125.675 122.820 0.097 0.000 2.498 2 A HA 0.579 4.899 4.320 -0.001 0.000 0.239 2 A C 1.017 178.581 177.584 -0.032 0.000 1.068 2 A CA 0.101 52.118 52.037 -0.033 0.000 0.766 2 A CB 0.023 18.937 19.000 -0.142 0.000 1.003 2 A HN 0.787 nan 8.150 nan 0.000 0.497 3 M N 2.792 122.354 119.600 -0.064 0.000 2.260 3 M HA -0.031 4.449 4.480 -0.001 0.000 0.348 3 M C 0.827 177.119 176.300 -0.013 0.000 1.342 3 M CA 0.120 55.396 55.300 -0.041 0.000 1.040 3 M CB -0.045 32.510 32.600 -0.075 0.000 1.810 3 M HN 0.793 nan 8.290 nan 0.000 0.453 4 N N 2.243 120.955 118.700 0.020 0.000 2.468 4 N HA -0.067 4.673 4.740 -0.001 0.000 0.265 4 N C 0.421 176.000 175.510 0.115 0.000 1.199 4 N CA 0.224 53.316 53.050 0.069 0.000 0.928 4 N CB 0.450 38.973 38.487 0.060 0.000 1.059 4 N HN 0.589 nan 8.380 nan 0.000 0.467 5 F N 4.215 124.165 119.950 0.000 0.000 2.147 5 F HA -0.174 4.353 4.527 -0.000 0.000 0.301 5 F C 1.583 177.418 175.800 0.059 0.000 1.084 5 F CA 1.546 59.564 58.000 0.031 0.000 1.268 5 F CB 0.161 39.175 39.000 0.022 0.000 1.009 5 F HN 0.606 nan 8.300 nan 0.000 0.486 6 L N -0.297 120.994 121.223 0.113 0.000 2.592 6 L HA 0.240 4.580 4.340 -0.001 0.000 0.227 6 L C 1.139 178.009 176.870 -0.001 0.000 1.127 6 L CA 0.183 55.031 54.840 0.013 0.000 0.884 6 L CB -0.662 41.450 42.059 0.088 0.000 1.065 6 L HN 0.101 nan 8.230 nan 0.000 0.457 7 A N 0.312 123.140 122.820 0.013 0.000 3.091 7 A HA 0.139 4.459 4.320 -0.001 0.000 0.264 7 A C 1.263 178.854 177.584 0.012 0.000 1.673 7 A CA -0.304 51.740 52.037 0.011 0.000 1.362 7 A CB -0.226 18.782 19.000 0.014 0.000 1.137 7 A HN 0.181 nan 8.150 nan 0.000 0.617 8 E N 0.529 120.723 120.200 -0.010 0.000 2.097 8 E HA -0.174 4.176 4.350 -0.001 0.000 0.196 8 E C 1.620 178.221 176.600 0.001 0.000 1.000 8 E CA 2.081 58.470 56.400 -0.018 0.000 0.804 8 E CB -0.734 28.935 29.700 -0.052 0.000 0.740 8 E HN 0.636 nan 8.360 nan 0.000 0.454 9 T N 1.355 115.907 114.554 -0.005 0.000 2.746 9 T HA -0.090 4.260 4.350 -0.001 0.000 0.267 9 T C 1.975 176.675 174.700 -0.001 0.000 1.039 9 T CA 1.566 63.661 62.100 -0.008 0.000 1.142 9 T CB -0.235 68.627 68.868 -0.011 0.000 0.866 9 T HN 0.332 nan 8.240 nan 0.000 0.444 10 A N 1.212 124.036 122.820 0.006 0.000 1.898 10 A HA -0.175 4.145 4.320 -0.001 0.000 0.216 10 A C 2.176 179.768 177.584 0.013 0.000 1.181 10 A CA 1.668 53.701 52.037 -0.006 0.000 0.620 10 A CB -0.867 18.125 19.000 -0.014 0.000 0.819 10 A HN 0.508 nan 8.150 nan 0.000 0.442 11 H N 0.229 119.259 119.070 -0.067 0.000 2.353 11 H HA -0.081 4.474 4.556 -0.000 0.000 0.300 11 H C 1.970 177.246 175.328 -0.086 0.000 1.090 11 H CA 1.942 57.952 56.048 -0.063 0.000 1.327 11 H CB -0.211 29.524 29.762 -0.044 0.000 1.383 11 H HN 0.563 nan 8.280 nan 0.000 0.508 12 K N -0.050 120.380 120.400 0.050 0.000 2.063 12 K HA -0.091 4.229 4.320 -0.001 0.000 0.208 12 K C 2.181 178.758 176.600 -0.038 0.000 1.048 12 K CA 1.348 57.617 56.287 -0.031 0.000 0.928 12 K CB -0.017 32.457 32.500 -0.042 0.000 0.713 12 K HN 0.089 nan 8.250 nan 0.000 0.442 13 V N 1.691 121.579 119.914 -0.044 0.000 2.343 13 V HA -0.264 3.856 4.120 -0.001 0.000 0.247 13 V C 2.282 178.302 176.094 -0.123 0.000 1.051 13 V CA 1.647 63.906 62.300 -0.069 0.000 1.036 13 V CB -0.343 31.441 31.823 -0.065 0.000 0.654 13 V HN 0.336 nan 8.190 nan 0.000 0.451 14 L N -0.145 120.954 121.223 -0.206 0.000 2.072 14 L HA -0.084 4.256 4.340 -0.001 0.000 0.205 14 L C 2.752 179.394 176.870 -0.380 0.000 1.079 14 L CA 1.403 55.962 54.840 -0.468 0.000 0.752 14 L CB -0.843 40.652 42.059 -0.939 0.000 0.906 14 L HN 0.351 nan 8.230 nan 0.000 0.436 15 A N -0.164 122.582 122.820 -0.122 0.000 1.908 15 A HA -0.188 4.132 4.320 -0.001 0.000 0.218 15 A C 2.170 179.769 177.584 0.025 0.000 1.181 15 A CA 1.466 53.546 52.037 0.071 0.000 0.627 15 A CB -0.307 18.718 19.000 0.041 0.000 0.818 15 A HN 0.355 nan 8.150 nan 0.000 0.445 16 E N 0.187 120.373 120.200 -0.023 0.000 2.208 16 E HA -0.050 4.300 4.350 -0.001 0.000 0.193 16 E C 2.015 178.606 176.600 -0.015 0.000 0.988 16 E CA 1.128 57.517 56.400 -0.017 0.000 0.828 16 E CB -0.330 29.354 29.700 -0.028 0.000 0.763 16 E HN 0.554 nan 8.360 nan 0.000 0.478 17 S N 0.819 116.496 115.700 -0.039 0.000 2.527 17 S HA -0.008 4.462 4.470 -0.001 0.000 0.222 17 S C 0.852 175.456 174.600 0.008 0.000 0.985 17 S CA -0.291 57.891 58.200 -0.030 0.000 0.921 17 S CB -0.050 63.111 63.200 -0.066 0.000 0.772 17 S HN 0.110 nan 8.310 nan 0.000 0.529 18 L N 3.254 124.505 121.223 0.046 0.000 2.540 18 L HA 0.088 4.428 4.340 -0.001 0.000 0.276 18 L C 0.266 177.176 176.870 0.067 0.000 1.212 18 L CA 0.712 55.618 54.840 0.110 0.000 0.893 18 L CB -0.850 41.323 42.059 0.190 0.000 1.138 18 L HN 0.327 nan 8.230 nan 0.000 0.491 19 N N 1.909 120.646 118.700 0.061 0.000 2.776 19 N HA -0.240 4.499 4.740 -0.001 0.000 0.249 19 N C -0.903 174.623 175.510 0.027 0.000 1.111 19 N CA 0.641 53.715 53.050 0.040 0.000 0.711 19 N CB -0.956 37.553 38.487 0.036 0.000 1.065 19 N HN 0.685 nan 8.380 nan 0.000 0.556 20 N N 0.007 118.721 118.700 0.024 0.000 2.525 20 N HA 0.426 5.165 4.740 -0.001 0.000 0.270 20 N C -0.670 174.847 175.510 0.011 0.000 1.321 20 N CA -0.620 52.438 53.050 0.014 0.000 0.797 20 N CB 1.313 39.804 38.487 0.007 0.000 1.529 20 N HN -0.028 nan 8.380 nan 0.000 0.491 21 L N 1.417 122.644 121.223 0.007 0.000 2.453 21 L HA 0.267 4.606 4.340 -0.001 0.000 0.272 21 L C 0.111 176.982 176.870 0.001 0.000 1.182 21 L CA -0.155 54.688 54.840 0.005 0.000 0.858 21 L CB 0.509 42.570 42.059 0.003 0.000 1.120 21 L HN 0.338 nan 8.230 nan 0.000 0.474 22 V N 2.339 122.254 119.914 0.002 0.000 3.114 22 V HA 0.613 4.732 4.120 -0.001 0.000 0.308 22 V C -1.153 174.941 176.094 -0.000 0.000 1.168 22 V CA -1.064 61.234 62.300 -0.003 0.000 1.015 22 V CB 2.185 34.005 31.823 -0.006 0.000 1.050 22 V HN 0.526 nan 8.190 nan 0.000 0.433 23 L N 2.860 124.081 121.223 -0.003 0.000 2.322 23 L HA 0.866 5.205 4.340 -0.001 0.000 0.281 23 L C -0.742 176.128 176.870 -0.001 0.000 1.014 23 L CA -0.234 54.605 54.840 -0.001 0.000 0.815 23 L CB 1.757 43.815 42.059 -0.002 0.000 1.247 23 L HN 0.693 nan 8.230 nan 0.000 0.421 24 V N 4.918 124.834 119.914 0.003 0.000 2.444 24 V HA 0.476 4.596 4.120 -0.001 0.000 0.294 24 V C -0.250 175.847 176.094 0.004 0.000 1.022 24 V CA -0.876 61.426 62.300 0.004 0.000 0.850 24 V CB 1.574 33.403 31.823 0.009 0.000 0.992 24 V HN 0.650 nan 8.190 nan 0.000 0.426 25 K N 5.343 125.745 120.400 0.003 0.000 2.211 25 K HA 0.716 5.035 4.320 -0.001 0.000 0.275 25 K C -1.027 175.577 176.600 0.005 0.000 1.024 25 K CA -0.359 55.930 56.287 0.003 0.000 0.887 25 K CB 1.473 33.974 32.500 0.002 0.000 1.084 25 K HN 0.490 nan 8.250 nan 0.000 0.463 26 L N 1.870 123.097 121.223 0.006 0.000 2.303 26 L HA 0.489 4.828 4.340 -0.001 0.000 0.266 26 L C -0.276 176.597 176.870 0.006 0.000 1.011 26 L CA -1.099 53.745 54.840 0.007 0.000 0.818 26 L CB 1.623 43.687 42.059 0.008 0.000 1.326 26 L HN 0.474 nan 8.230 nan 0.000 0.435 27 K N 0.381 120.784 120.400 0.006 0.000 2.263 27 K HA 0.492 4.812 4.320 -0.001 0.000 0.272 27 K C 0.481 177.083 176.600 0.004 0.000 1.033 27 K CA 0.378 56.667 56.287 0.004 0.000 0.884 27 K CB 0.894 33.397 32.500 0.005 0.000 1.107 27 K HN 0.779 nan 8.250 nan 0.000 0.460 28 G N 2.678 111.480 108.800 0.003 0.000 2.141 28 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.231 28 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.231 28 G C -0.492 174.410 174.900 0.003 0.000 0.984 28 G CA 0.022 45.124 45.100 0.003 0.000 0.660 28 G HN 0.714 nan 8.290 nan 0.000 0.525 29 N N -0.438 118.264 118.700 0.004 0.000 2.636 29 N HA 0.245 4.985 4.740 -0.001 0.000 0.261 29 N C -0.445 175.067 175.510 0.004 0.000 1.195 29 N CA -0.648 52.404 53.050 0.004 0.000 0.902 29 N CB 1.136 39.626 38.487 0.005 0.000 1.627 29 N HN 0.193 nan 8.380 nan 0.000 0.491 30 K N 1.158 121.560 120.400 0.004 0.000 2.380 30 K HA 0.070 4.390 4.320 -0.001 0.000 0.267 30 K C 0.015 176.618 176.600 0.004 0.000 0.990 30 K CA -0.007 56.282 56.287 0.003 0.000 0.946 30 K CB 0.608 33.110 32.500 0.003 0.000 0.937 30 K HN 0.441 nan 8.250 nan 0.000 0.491 31 E N 0.854 121.056 120.200 0.004 0.000 2.467 31 E HA 0.006 4.355 4.350 -0.001 0.000 0.264 31 E C -0.231 176.372 176.600 0.005 0.000 1.020 31 E CA -0.141 56.262 56.400 0.004 0.000 0.945 31 E CB 0.524 30.226 29.700 0.003 0.000 0.942 31 E HN 0.314 nan 8.360 nan 0.000 0.449 32 V N 0.071 119.988 119.914 0.006 0.000 2.914 32 V HA 0.685 4.804 4.120 -0.001 0.000 0.314 32 V C -0.472 175.626 176.094 0.007 0.000 1.084 32 V CA -1.104 61.200 62.300 0.007 0.000 0.963 32 V CB 1.964 33.792 31.823 0.009 0.000 1.025 32 V HN 0.684 nan 8.190 nan 0.000 0.432 33 R N 1.262 121.766 120.500 0.007 0.000 2.628 33 R HA 0.842 5.182 4.340 -0.001 0.000 0.288 33 R C -0.260 176.045 176.300 0.008 0.000 0.980 33 R CA 0.285 56.389 56.100 0.006 0.000 0.891 33 R CB 2.083 32.385 30.300 0.004 0.000 1.188 33 R HN 1.506 nan 8.270 nan 0.000 0.450 34 G N 2.392 111.198 108.800 0.010 0.000 2.342 34 G HA2 0.210 4.170 3.960 -0.001 0.000 0.297 34 G HA3 0.210 4.170 3.960 -0.001 0.000 0.297 34 G C -1.454 173.454 174.900 0.015 0.000 1.313 34 G CA -0.905 44.202 45.100 0.012 0.000 0.830 34 G HN 0.329 nan 8.290 nan 0.000 0.506 35 M N 0.965 120.576 119.600 0.017 0.000 2.146 35 M HA 0.305 4.785 4.480 -0.001 0.000 0.352 35 M C -0.082 176.237 176.300 0.031 0.000 1.343 35 M CA -0.718 54.595 55.300 0.021 0.000 1.115 35 M CB 0.722 33.334 32.600 0.020 0.000 1.657 35 M HN 0.448 nan 8.290 nan 0.000 0.471 36 L N 6.113 127.359 121.223 0.038 0.000 2.433 36 L HA 0.135 4.475 4.340 -0.001 0.000 0.275 36 L C 1.005 177.921 176.870 0.077 0.000 1.128 36 L CA 0.749 55.625 54.840 0.061 0.000 0.875 36 L CB 0.120 42.217 42.059 0.063 0.000 1.171 36 L HN 0.530 nan 8.230 nan 0.000 0.463 37 R N 2.186 122.730 120.500 0.073 0.000 2.307 37 R HA 0.337 4.677 4.340 -0.001 0.000 0.200 37 R C 0.012 176.352 176.300 0.067 0.000 0.893 37 R CA 0.181 56.318 56.100 0.062 0.000 1.042 37 R CB 0.135 30.458 30.300 0.039 0.000 1.059 37 R HN 0.637 nan 8.270 nan 0.000 0.530 38 S N -0.276 115.479 115.700 0.092 0.000 2.543 38 S HA 0.571 5.040 4.470 -0.001 0.000 0.274 38 S C -1.964 172.716 174.600 0.133 0.000 1.149 38 S CA -0.755 57.475 58.200 0.051 0.000 0.866 38 S CB 1.026 64.227 63.200 0.001 0.000 1.111 38 S HN 0.208 nan 8.310 nan 0.000 0.457 39 Y N 0.999 121.310 120.300 0.018 0.000 2.624 39 Y HA 0.796 5.346 4.550 -0.001 0.000 0.334 39 Y C -1.240 174.659 175.900 -0.001 0.000 1.155 39 Y CA -0.931 57.175 58.100 0.010 0.000 1.046 39 Y CB 0.676 39.139 38.460 0.005 0.000 1.316 39 Y HN 0.690 nan 8.280 nan 0.000 0.457 40 D N -0.191 120.254 120.400 0.075 0.000 2.744 40 D HA 0.141 4.780 4.640 -0.001 0.000 0.304 40 D C 0.678 176.997 176.300 0.031 0.000 1.179 40 D CA -0.547 53.434 54.000 -0.031 0.000 1.024 40 D CB 0.467 41.242 40.800 -0.042 0.000 1.453 40 D HN 0.630 nan 8.370 nan 0.000 0.529 41 Q N -0.373 119.358 119.800 -0.115 0.000 2.364 41 Q HA -0.184 4.156 4.340 -0.001 0.000 0.209 41 Q C 0.149 176.011 176.000 -0.230 0.000 0.977 41 Q CA 1.462 57.143 55.803 -0.205 0.000 0.885 41 Q CB -0.513 28.043 28.738 -0.303 0.000 0.941 41 Q HN 0.581 nan 8.270 nan 0.000 0.464 42 H N 0.222 119.308 119.070 0.027 0.000 2.586 42 H HA 0.325 4.881 4.556 -0.000 0.000 0.273 42 H C 0.458 175.803 175.328 0.029 0.000 0.997 42 H CA 0.373 56.434 56.048 0.022 0.000 1.177 42 H CB 0.277 30.048 29.762 0.015 0.000 1.471 42 H HN 0.245 nan 8.280 nan 0.000 0.538 43 M N 0.272 119.947 119.600 0.126 0.000 2.818 43 M HA -0.205 4.274 4.480 -0.001 0.000 0.204 43 M C -0.689 175.674 176.300 0.106 0.000 0.552 43 M CA 0.257 55.622 55.300 0.108 0.000 0.687 43 M CB -1.330 31.311 32.600 0.070 0.000 2.512 43 M HN 0.167 nan 8.290 nan 0.000 0.563 44 N N 1.877 120.647 118.700 0.117 0.000 2.497 44 N HA 0.602 5.342 4.740 -0.001 0.000 0.271 44 N C -0.408 175.154 175.510 0.087 0.000 1.142 44 N CA 0.386 53.488 53.050 0.086 0.000 0.965 44 N CB 0.830 39.365 38.487 0.079 0.000 1.077 44 N HN 0.390 nan 8.380 nan 0.000 0.462 45 L N 0.725 121.992 121.223 0.072 0.000 2.283 45 L HA 0.686 5.025 4.340 -0.001 0.000 0.259 45 L C -0.399 176.505 176.870 0.055 0.000 1.027 45 L CA -1.158 53.730 54.840 0.080 0.000 0.828 45 L CB 1.898 44.004 42.059 0.078 0.000 1.380 45 L HN 0.015 nan 8.230 nan 0.000 0.425 46 V N 2.298 122.248 119.914 0.058 0.000 2.577 46 V HA 0.497 4.617 4.120 -0.001 0.000 0.303 46 V C -0.546 175.574 176.094 0.044 0.000 1.042 46 V CA -0.327 61.998 62.300 0.041 0.000 0.872 46 V CB 2.177 34.020 31.823 0.033 0.000 0.998 46 V HN 0.453 nan 8.190 nan 0.000 0.423 47 L N 4.250 125.493 121.223 0.033 0.000 2.365 47 L HA 0.764 5.104 4.340 -0.001 0.000 0.273 47 L C 0.132 177.016 176.870 0.023 0.000 1.000 47 L CA -0.328 54.530 54.840 0.030 0.000 0.819 47 L CB 2.410 44.484 42.059 0.025 0.000 1.284 47 L HN 0.779 nan 8.230 nan 0.000 0.418 48 S N -0.325 115.388 115.700 0.022 0.000 2.648 48 S HA 0.415 4.885 4.470 -0.001 0.000 0.305 48 S C -0.184 174.425 174.600 0.014 0.000 1.094 48 S CA -0.655 57.555 58.200 0.017 0.000 0.983 48 S CB 1.847 65.057 63.200 0.017 0.000 1.101 48 S HN 0.786 nan 8.310 nan 0.000 0.514 49 D N 0.504 120.911 120.400 0.012 0.000 2.751 49 D HA -0.154 4.486 4.640 -0.001 0.000 0.233 49 D C 0.050 176.356 176.300 0.010 0.000 1.149 49 D CA 1.308 55.314 54.000 0.010 0.000 0.682 49 D CB -1.877 38.929 40.800 0.010 0.000 1.068 49 D HN 0.778 nan 8.370 nan 0.000 0.429 50 S N -0.458 115.248 115.700 0.010 0.000 2.632 50 S HA 0.583 5.052 4.470 -0.001 0.000 0.271 50 S C 0.008 174.612 174.600 0.008 0.000 1.260 50 S CA -0.509 57.697 58.200 0.010 0.000 1.010 50 S CB 2.826 66.033 63.200 0.012 0.000 0.965 50 S HN 0.191 nan 8.310 nan 0.000 0.534 51 E N -0.092 120.112 120.200 0.007 0.000 2.367 51 E HA 0.306 4.656 4.350 -0.001 0.000 0.273 51 E C -1.385 175.219 176.600 0.006 0.000 0.903 51 E CA -0.692 55.711 56.400 0.006 0.000 0.764 51 E CB 2.074 31.777 29.700 0.005 0.000 1.252 51 E HN 0.814 nan 8.360 nan 0.000 0.446 52 E N 2.946 123.149 120.200 0.005 0.000 2.146 52 E HA 0.181 4.531 4.350 -0.001 0.000 0.282 52 E C -0.491 176.111 176.600 0.004 0.000 0.989 52 E CA -0.656 55.746 56.400 0.005 0.000 0.799 52 E CB 0.637 30.340 29.700 0.004 0.000 1.088 52 E HN 0.301 nan 8.360 nan 0.000 0.397 53 I N 4.556 125.128 120.570 0.003 0.000 2.471 53 I HA 0.030 4.200 4.170 -0.001 0.000 0.286 53 I C 0.669 176.787 176.117 0.002 0.000 1.079 53 I CA -0.064 61.237 61.300 0.003 0.000 1.398 53 I CB 0.611 38.612 38.000 0.002 0.000 1.403 53 I HN 0.578 nan 8.210 nan 0.000 0.530 54 Q N 3.849 123.650 119.800 0.002 0.000 2.180 54 Q HA 0.283 4.623 4.340 -0.001 0.000 0.241 54 Q C 1.306 177.307 176.000 0.001 0.000 0.970 54 Q CA -0.349 55.455 55.803 0.002 0.000 0.919 54 Q CB 0.789 29.528 28.738 0.002 0.000 1.222 54 Q HN 0.715 nan 8.270 nan 0.000 0.482 55 S N 0.041 115.742 115.700 0.001 0.000 2.400 55 S HA -0.177 4.293 4.470 -0.001 0.000 0.232 55 S C 0.888 175.489 174.600 0.001 0.000 1.025 55 S CA 1.653 59.853 58.200 0.001 0.000 0.993 55 S CB -0.212 62.989 63.200 0.001 0.000 0.808 55 S HN 0.700 nan 8.310 nan 0.000 0.478 56 D N 0.234 120.634 120.400 0.001 0.000 2.340 56 D HA 0.282 4.922 4.640 -0.001 0.000 0.220 56 D C 1.434 177.734 176.300 0.001 0.000 1.039 56 D CA 0.652 54.652 54.000 0.001 0.000 0.866 56 D CB -0.477 40.324 40.800 0.001 0.000 0.913 56 D HN 0.596 nan 8.370 nan 0.000 0.523 57 G N 0.152 108.953 108.800 0.001 0.000 2.232 57 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.226 57 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.226 57 G C 0.495 175.396 174.900 0.001 0.000 0.996 57 G CA 0.297 45.398 45.100 0.001 0.000 0.626 57 G HN 0.815 nan 8.290 nan 0.000 0.509 58 S N 0.051 115.751 115.700 0.001 0.000 2.589 58 S HA 0.609 5.079 4.470 -0.001 0.000 0.265 58 S C 0.496 175.097 174.600 0.002 0.000 1.342 58 S CA 0.500 58.701 58.200 0.002 0.000 1.005 58 S CB 1.868 65.069 63.200 0.002 0.000 0.909 58 S HN 1.804 nan 8.310 nan 0.000 0.555 59 G N 0.175 108.976 108.800 0.002 0.000 2.590 59 G HA2 0.508 4.468 3.960 -0.001 0.000 0.310 59 G HA3 0.508 4.468 3.960 -0.001 0.000 0.310 59 G C -1.222 173.680 174.900 0.003 0.000 1.347 59 G CA -0.965 44.136 45.100 0.003 0.000 0.963 59 G HN 0.819 nan 8.290 nan 0.000 0.494 60 K N 2.110 122.512 120.400 0.003 0.000 2.211 60 K HA 0.302 4.622 4.320 -0.001 0.000 0.275 60 K C 0.138 176.741 176.600 0.004 0.000 1.024 60 K CA -0.613 55.676 56.287 0.003 0.000 0.887 60 K CB 0.712 33.214 32.500 0.003 0.000 1.084 60 K HN 0.345 nan 8.250 nan 0.000 0.463 61 K N 3.860 124.262 120.400 0.004 0.000 2.451 61 K HA 0.022 4.342 4.320 -0.001 0.000 0.280 61 K C 0.230 176.833 176.600 0.005 0.000 1.020 61 K CA -0.160 56.130 56.287 0.004 0.000 1.008 61 K CB 0.564 33.066 32.500 0.004 0.000 0.917 61 K HN 0.425 nan 8.250 nan 0.000 0.478 62 L N 2.085 123.311 121.223 0.006 0.000 2.717 62 L HA 0.178 4.518 4.340 -0.001 0.000 0.239 62 L C 1.117 177.991 176.870 0.007 0.000 1.086 62 L CA 0.979 55.823 54.840 0.006 0.000 0.897 62 L CB -0.083 41.980 42.059 0.007 0.000 1.214 62 L HN 1.102 nan 8.230 nan 0.000 0.508 63 G N -0.304 108.500 108.800 0.007 0.000 2.509 63 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.256 63 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.256 63 G C 0.034 174.939 174.900 0.009 0.000 1.152 63 G CA -0.036 45.069 45.100 0.008 0.000 0.951 63 G HN 0.089 nan 8.290 nan 0.000 0.559 64 T N 1.876 116.436 114.554 0.010 0.000 2.799 64 T HA 0.592 4.941 4.350 -0.001 0.000 0.286 64 T C 0.418 175.125 174.700 0.012 0.000 0.973 64 T CA 0.638 62.745 62.100 0.012 0.000 1.035 64 T CB 0.606 69.481 68.868 0.011 0.000 0.932 64 T HN 1.143 nan 8.240 nan 0.000 0.469 65 I N -0.282 120.297 120.570 0.014 0.000 2.647 65 I HA 0.783 4.953 4.170 -0.001 0.000 0.295 65 I C -1.098 175.030 176.117 0.018 0.000 1.078 65 I CA -1.400 59.909 61.300 0.014 0.000 1.048 65 I CB 2.031 40.039 38.000 0.014 0.000 1.239 65 I HN 0.195 nan 8.210 nan 0.000 0.421 66 V N 6.212 126.136 119.914 0.016 0.000 2.370 66 V HA 0.469 4.589 4.120 -0.001 0.000 0.283 66 V C 0.097 176.202 176.094 0.019 0.000 1.023 66 V CA -0.319 61.992 62.300 0.019 0.000 0.857 66 V CB 1.433 33.265 31.823 0.015 0.000 0.985 66 V HN 0.522 nan 8.190 nan 0.000 0.443 67 I N 4.970 125.555 120.570 0.025 0.000 2.354 67 I HA 0.481 4.650 4.170 -0.001 0.000 0.292 67 I C 0.439 176.573 176.117 0.027 0.000 0.989 67 I CA -0.552 60.763 61.300 0.024 0.000 1.188 67 I CB 1.406 39.422 38.000 0.028 0.000 1.342 67 I HN 0.549 nan 8.210 nan 0.000 0.457 68 R N 4.213 124.725 120.500 0.020 0.000 2.316 68 R HA 0.175 4.515 4.340 -0.001 0.000 0.314 68 R C 1.274 177.589 176.300 0.025 0.000 1.069 68 R CA 0.155 56.266 56.100 0.019 0.000 0.959 68 R CB 1.018 31.321 30.300 0.007 0.000 0.987 68 R HN 0.909 nan 8.270 nan 0.000 0.446 69 G N 3.374 112.197 108.800 0.039 0.000 2.475 69 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.220 69 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.220 69 G C 0.960 175.881 174.900 0.036 0.000 1.125 69 G CA 0.574 45.705 45.100 0.052 0.000 0.755 69 G HN 0.763 nan 8.290 nan 0.000 0.565 70 D N 0.597 121.007 120.400 0.017 0.000 2.265 70 D HA -0.077 4.563 4.640 -0.001 0.000 0.208 70 D C 1.685 177.991 176.300 0.010 0.000 0.977 70 D CA 0.663 54.667 54.000 0.007 0.000 0.871 70 D CB -0.007 40.788 40.800 -0.009 0.000 0.925 70 D HN 0.313 nan 8.370 nan 0.000 0.485 71 N N -0.243 118.464 118.700 0.012 0.000 2.280 71 N HA -0.001 4.739 4.740 -0.001 0.000 0.192 71 N C 0.057 175.574 175.510 0.013 0.000 1.109 71 N CA -0.007 53.049 53.050 0.010 0.000 0.855 71 N CB 1.518 40.011 38.487 0.009 0.000 0.974 71 N HN -0.014 nan 8.380 nan 0.000 0.482 72 V N 1.999 121.924 119.914 0.018 0.000 2.555 72 V HA 0.140 4.260 4.120 -0.001 0.000 0.286 72 V C 1.589 177.691 176.094 0.014 0.000 1.044 72 V CA 0.035 62.346 62.300 0.018 0.000 1.026 72 V CB 1.344 33.182 31.823 0.025 0.000 0.981 72 V HN 0.055 nan 8.190 nan 0.000 0.480 73 I N 4.597 125.173 120.570 0.009 0.000 2.685 73 I HA 0.183 4.352 4.170 -0.001 0.000 0.251 73 I C 0.129 176.249 176.117 0.004 0.000 1.102 73 I CA 0.772 62.076 61.300 0.007 0.000 1.442 73 I CB 0.438 38.441 38.000 0.005 0.000 1.194 73 I HN 0.565 nan 8.210 nan 0.000 0.448 74 L N -1.355 119.869 121.223 0.002 0.000 2.540 74 L HA 0.648 4.988 4.340 -0.001 0.000 0.256 74 L C -1.236 175.631 176.870 -0.006 0.000 1.001 74 L CA -0.698 54.140 54.840 -0.004 0.000 0.843 74 L CB 1.758 43.814 42.059 -0.005 0.000 1.436 74 L HN -0.116 nan 8.230 nan 0.000 0.410 75 I N 1.081 121.643 120.570 -0.014 0.000 2.498 75 I HA 0.684 4.854 4.170 -0.001 0.000 0.290 75 I C -0.510 175.592 176.117 -0.024 0.000 1.032 75 I CA -0.528 60.760 61.300 -0.019 0.000 1.073 75 I CB 2.134 40.115 38.000 -0.030 0.000 1.251 75 I HN 0.739 nan 8.210 nan 0.000 0.426 76 S N 6.930 122.619 115.700 -0.020 0.000 2.647 76 S HA 0.572 5.041 4.470 -0.001 0.000 0.300 76 S C -2.721 171.867 174.600 -0.020 0.000 1.129 76 S CA -1.450 56.738 58.200 -0.020 0.000 1.029 76 S CB 1.522 64.713 63.200 -0.014 0.000 1.007 76 S HN 0.190 nan 8.310 nan 0.000 0.484 77 P HA 0.262 nan 4.420 nan 0.000 0.271 77 P C -0.706 176.586 177.300 -0.014 0.000 1.216 77 P CA -0.161 62.926 63.100 -0.022 0.000 0.771 77 P CB 0.481 32.165 31.700 -0.027 0.000 0.864 78 L N 0.000 121.217 121.223 -0.010 0.000 2.949 78 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 78 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 78 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 78 L HN 0.000 nan 8.230 nan 0.000 0.502