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 1ac6_1_A DATA FIRST_RESID 1 DATA SEQUENCE DSVTQTEGQV ALSEEDFLTI HcNYSASGYP ALFWYVQYPG EGPQFLFRAS DATA SEQUENCE RDKEKGSSRG FEATYNKEAT SFHLQKASVQ ESDSAVYYcA LSGXXGNNKL DATA SEQUENCE TFGAGTKLTI KP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.317 176.300 0.029 0.000 2.045 1 D CA 0.000 54.020 54.000 0.034 0.000 0.868 1 D CB 0.000 40.816 40.800 0.027 0.000 0.688 2 S N -0.978 114.751 115.700 0.047 0.000 2.547 2 S HA 0.824 5.294 4.470 -0.001 0.000 0.270 2 S C -1.432 173.208 174.600 0.066 0.000 1.150 2 S CA -0.764 57.462 58.200 0.043 0.000 0.850 2 S CB 1.744 64.967 63.200 0.038 0.000 1.118 2 S HN 0.262 nan 8.310 nan 0.000 0.461 3 V N 1.281 121.226 119.914 0.052 0.000 2.604 3 V HA 0.795 4.914 4.120 -0.001 0.000 0.305 3 V C -0.655 175.488 176.094 0.080 0.000 1.043 3 V CA -0.342 61.997 62.300 0.065 0.000 0.888 3 V CB 2.161 33.985 31.823 0.001 0.000 0.995 3 V HN 1.086 nan 8.190 nan 0.000 0.429 4 T N 4.990 119.608 114.554 0.108 0.000 2.949 4 T HA 0.527 4.876 4.350 -0.001 0.000 0.300 4 T C -0.689 174.108 174.700 0.160 0.000 0.988 4 T CA -0.656 61.512 62.100 0.115 0.000 0.993 4 T CB 1.361 70.286 68.868 0.095 0.000 0.984 4 T HN 0.829 nan 8.240 nan 0.000 0.442 5 Q N 0.843 120.744 119.800 0.168 0.000 2.552 5 Q HA 0.638 4.977 4.340 -0.001 0.000 0.289 5 Q C -0.827 175.291 176.000 0.198 0.000 1.097 5 Q CA -1.123 54.819 55.803 0.232 0.000 0.812 5 Q CB 0.695 29.597 28.738 0.274 0.000 1.460 5 Q HN 0.314 nan 8.270 nan 0.000 0.452 6 T N 2.371 117.063 114.554 0.230 0.000 2.738 6 T HA -0.011 4.339 4.350 -0.001 0.000 0.277 6 T C -0.216 174.561 174.700 0.128 0.000 0.981 6 T CA 0.469 62.673 62.100 0.173 0.000 1.211 6 T CB -0.496 68.490 68.868 0.196 0.000 0.932 6 T HN 0.516 nan 8.240 nan 0.000 0.522 7 E N 2.890 123.147 120.200 0.094 0.000 2.349 7 E HA 0.558 4.907 4.350 -0.001 0.000 0.262 7 E C 1.099 177.734 176.600 0.058 0.000 1.088 7 E CA -0.650 55.794 56.400 0.074 0.000 0.899 7 E CB 0.629 30.366 29.700 0.062 0.000 1.044 7 E HN 0.625 nan 8.360 nan 0.000 0.420 8 G N 1.027 109.855 108.800 0.047 0.000 2.527 8 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.262 8 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.262 8 G C -0.467 174.454 174.900 0.036 0.000 1.153 8 G CA 0.335 45.458 45.100 0.037 0.000 0.954 8 G HN 0.828 nan 8.290 nan 0.000 0.552 9 Q N -0.888 118.934 119.800 0.036 0.000 2.413 9 Q HA 0.660 5.000 4.340 -0.001 0.000 0.276 9 Q C -1.472 174.550 176.000 0.036 0.000 1.099 9 Q CA -0.841 54.983 55.803 0.035 0.000 0.814 9 Q CB 2.483 31.239 28.738 0.030 0.000 1.379 9 Q HN 0.909 nan 8.270 nan 0.000 0.436 10 V N 1.757 121.691 119.914 0.033 0.000 2.462 10 V HA 0.612 4.731 4.120 -0.001 0.000 0.288 10 V C -1.023 175.085 176.094 0.023 0.000 1.020 10 V CA -0.678 61.638 62.300 0.026 0.000 0.857 10 V CB 1.363 33.195 31.823 0.016 0.000 1.013 10 V HN 0.794 nan 8.190 nan 0.000 0.431 11 A N 6.325 129.158 122.820 0.023 0.000 2.256 11 A HA 0.870 5.189 4.320 -0.001 0.000 0.317 11 A C -0.875 176.720 177.584 0.018 0.000 1.318 11 A CA -0.256 51.795 52.037 0.023 0.000 0.894 11 A CB 0.427 19.440 19.000 0.022 0.000 1.165 11 A HN 0.567 nan 8.150 nan 0.000 0.525 12 L N 1.034 122.266 121.223 0.016 0.000 2.271 12 L HA 0.695 5.034 4.340 -0.001 0.000 0.265 12 L C 0.685 177.562 176.870 0.013 0.000 1.013 12 L CA -0.358 54.489 54.840 0.011 0.000 0.820 12 L CB 1.585 43.644 42.059 0.001 0.000 1.352 12 L HN 0.630 nan 8.230 nan 0.000 0.443 13 S N -1.233 114.473 115.700 0.010 0.000 2.664 13 S HA 0.494 4.963 4.470 -0.001 0.000 0.304 13 S C -0.573 174.029 174.600 0.003 0.000 1.099 13 S CA -0.906 57.299 58.200 0.009 0.000 1.003 13 S CB 1.491 64.696 63.200 0.008 0.000 1.092 13 S HN 0.413 nan 8.310 nan 0.000 0.525 14 E N 1.515 121.717 120.200 0.003 0.000 2.436 14 E HA 0.010 4.359 4.350 -0.001 0.000 0.262 14 E C -0.055 176.539 176.600 -0.010 0.000 1.063 14 E CA 0.132 56.530 56.400 -0.004 0.000 0.944 14 E CB 0.160 29.860 29.700 -0.001 0.000 0.950 14 E HN 0.593 nan 8.360 nan 0.000 0.444 15 E N -0.601 119.585 120.200 -0.024 0.000 3.975 15 E HA -0.184 4.165 4.350 -0.001 0.000 0.342 15 E C -0.474 176.118 176.600 -0.015 0.000 0.677 15 E CA 1.215 57.600 56.400 -0.025 0.000 1.238 15 E CB -1.282 28.412 29.700 -0.011 0.000 1.665 15 E HN 0.531 nan 8.360 nan 0.000 0.429 16 D N -0.341 120.053 120.400 -0.011 0.000 2.363 16 D HA 0.324 4.964 4.640 -0.001 0.000 0.240 16 D C -0.157 176.156 176.300 0.020 0.000 1.236 16 D CA -0.049 53.964 54.000 0.020 0.000 0.927 16 D CB 0.209 41.019 40.800 0.017 0.000 1.150 16 D HN -0.068 nan 8.370 nan 0.000 0.458 17 F N 1.127 121.028 119.950 -0.082 0.000 2.410 17 F HA 0.387 4.913 4.527 -0.001 0.000 0.349 17 F C -0.740 174.989 175.800 -0.118 0.000 1.117 17 F CA -0.966 56.971 58.000 -0.105 0.000 1.104 17 F CB 0.720 39.669 39.000 -0.085 0.000 1.122 17 F HN 0.080 nan 8.300 nan 0.000 0.483 18 L N 5.410 126.464 121.223 -0.282 0.000 2.322 18 L HA 0.669 5.008 4.340 -0.001 0.000 0.279 18 L C -0.848 175.933 176.870 -0.148 0.000 1.036 18 L CA 0.190 54.918 54.840 -0.187 0.000 0.807 18 L CB 1.834 43.711 42.059 -0.304 0.000 1.226 18 L HN 0.642 nan 8.230 nan 0.000 0.433 19 T N 6.353 120.862 114.554 -0.076 0.000 3.170 19 T HA 0.524 4.873 4.350 -0.001 0.000 0.315 19 T C -0.629 173.901 174.700 -0.284 0.000 0.967 19 T CA -0.126 61.887 62.100 -0.146 0.000 1.024 19 T CB 0.520 69.362 68.868 -0.044 0.000 1.018 19 T HN 0.440 nan 8.240 nan 0.000 0.449 20 I N 3.371 123.729 120.570 -0.353 0.000 2.406 20 I HA 0.388 4.557 4.170 -0.001 0.000 0.290 20 I C -0.221 175.781 176.117 -0.192 0.000 0.999 20 I CA -0.862 60.297 61.300 -0.236 0.000 1.124 20 I CB 1.435 39.296 38.000 -0.232 0.000 1.289 20 I HN 0.649 nan 8.210 nan 0.000 0.441 21 H N 4.201 123.345 119.070 0.123 0.000 2.505 21 H HA 0.477 5.033 4.556 -0.001 0.000 0.351 21 H C -0.571 175.026 175.328 0.448 0.000 1.151 21 H CA -0.237 55.933 56.048 0.204 0.000 1.339 21 H CB 1.457 31.178 29.762 -0.069 0.000 1.483 21 H HN 0.518 nan 8.280 nan 0.000 0.558 22 c N 3.223 122.268 118.600 0.743 0.000 2.871 22 c HA 0.461 5.030 4.570 -0.001 0.000 0.378 22 c C -1.317 173.041 174.090 0.447 0.000 1.052 22 c CA -0.627 56.009 56.329 0.511 0.000 1.250 22 c CB -0.306 42.483 42.510 0.466 0.000 1.689 22 c HN 0.976 nan 8.230 nan 0.000 0.506 23 N N 2.577 121.469 118.700 0.320 0.000 2.292 23 N HA 0.872 5.611 4.740 -0.001 0.000 0.303 23 N C -1.246 174.387 175.510 0.205 0.000 1.140 23 N CA -0.363 52.822 53.050 0.225 0.000 0.788 23 N CB 1.661 40.233 38.487 0.141 0.000 1.361 23 N HN 0.757 nan 8.380 nan 0.000 0.489 24 Y N -1.974 118.341 120.300 0.026 0.000 2.669 24 Y HA 0.821 5.371 4.550 -0.001 0.000 0.335 24 Y C -0.896 175.001 175.900 -0.005 0.000 1.116 24 Y CA -1.248 56.846 58.100 -0.011 0.000 1.081 24 Y CB 1.430 39.849 38.460 -0.069 0.000 1.297 24 Y HN 0.333 nan 8.280 nan 0.000 0.484 25 S N 1.118 116.878 115.700 0.100 0.000 2.750 25 S HA 0.852 5.321 4.470 -0.001 0.000 0.276 25 S C -1.551 173.126 174.600 0.129 0.000 1.165 25 S CA 0.240 58.457 58.200 0.027 0.000 1.047 25 S CB 0.128 63.327 63.200 -0.002 0.000 1.056 25 S HN 1.517 nan 8.310 nan 0.000 0.481 26 A N 2.954 125.874 122.820 0.167 0.000 2.594 26 A HA 0.846 5.165 4.320 -0.001 0.000 0.295 26 A C -0.423 177.234 177.584 0.122 0.000 1.071 26 A CA -0.636 51.488 52.037 0.146 0.000 0.685 26 A CB 1.750 20.854 19.000 0.173 0.000 1.285 26 A HN 0.707 nan 8.150 nan 0.000 0.405 27 S N -0.399 115.353 115.700 0.086 0.000 2.687 27 S HA 0.784 5.253 4.470 -0.001 0.000 0.283 27 S C 0.754 175.410 174.600 0.092 0.000 1.170 27 S CA 1.176 59.419 58.200 0.072 0.000 1.008 27 S CB 0.985 64.213 63.200 0.046 0.000 1.026 27 S HN 2.709 nan 8.310 nan 0.000 0.541 28 G N 1.551 110.402 108.800 0.085 0.000 2.542 28 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.235 28 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.235 28 G C -1.170 173.841 174.900 0.185 0.000 1.286 28 G CA 0.195 45.363 45.100 0.114 0.000 0.904 28 G HN 0.895 nan 8.290 nan 0.000 0.577 29 Y N 3.448 123.786 120.300 0.063 0.000 2.748 29 Y HA 0.490 5.039 4.550 -0.001 0.000 0.359 29 Y C -1.484 174.465 175.900 0.081 0.000 1.030 29 Y CA -2.391 55.757 58.100 0.080 0.000 1.169 29 Y CB 0.070 38.548 38.460 0.030 0.000 1.127 29 Y HN 0.606 nan 8.280 nan 0.000 0.644 30 P HA 0.302 nan 4.420 nan 0.000 0.270 30 P C -0.567 176.766 177.300 0.054 0.000 1.223 30 P CA -0.173 62.990 63.100 0.104 0.000 0.785 30 P CB 1.465 33.167 31.700 0.004 0.000 0.923 31 A N 1.977 124.772 122.820 -0.041 0.000 2.293 31 A HA 0.636 4.956 4.320 -0.001 0.000 0.302 31 A C -0.241 177.117 177.584 -0.376 0.000 1.119 31 A CA -0.732 51.207 52.037 -0.163 0.000 0.823 31 A CB 0.298 19.200 19.000 -0.164 0.000 1.097 31 A HN 0.537 nan 8.150 nan 0.000 0.491 32 L N 0.915 121.716 121.223 -0.704 0.000 2.365 32 L HA 0.682 5.021 4.340 -0.001 0.000 0.273 32 L C -1.191 175.103 176.870 -0.959 0.000 1.000 32 L CA -0.268 53.954 54.840 -1.030 0.000 0.819 32 L CB 1.747 42.674 42.059 -1.887 0.000 1.284 32 L HN 0.727 nan 8.230 nan 0.000 0.418 33 F N -0.039 119.625 119.950 -0.477 0.000 2.679 33 F HA 0.587 5.113 4.527 -0.001 0.000 0.341 33 F C -0.950 174.735 175.800 -0.193 0.000 1.095 33 F CA -0.897 57.014 58.000 -0.149 0.000 1.004 33 F CB 1.677 40.682 39.000 0.007 0.000 1.388 33 F HN 0.274 nan 8.300 nan 0.000 0.505 34 W N 0.424 121.713 121.300 -0.018 0.000 3.211 34 W HA 0.563 5.222 4.660 -0.002 0.000 0.335 34 W C -1.834 174.581 176.519 -0.172 0.000 1.113 34 W CA -0.407 56.820 57.345 -0.198 0.000 1.235 34 W CB 1.497 30.497 29.460 -0.766 0.000 1.365 34 W HN 0.204 nan 8.180 nan 0.000 0.476 35 Y N 2.169 122.516 120.300 0.078 0.000 2.524 35 Y HA 0.715 5.264 4.550 -0.002 0.000 0.344 35 Y C 0.032 175.920 175.900 -0.020 0.000 1.012 35 Y CA -1.415 56.708 58.100 0.038 0.000 1.068 35 Y CB 1.768 40.339 38.460 0.186 0.000 1.249 35 Y HN 0.018 nan 8.280 nan 0.000 0.468 36 V N 1.937 121.801 119.914 -0.084 0.000 2.715 36 V HA 0.510 4.629 4.120 -0.001 0.000 0.310 36 V C -0.787 175.061 176.094 -0.410 0.000 1.054 36 V CA -1.065 60.912 62.300 -0.538 0.000 0.928 36 V CB 1.770 33.082 31.823 -0.851 0.000 1.007 36 V HN 0.732 nan 8.190 nan 0.000 0.437 37 Q N 2.282 121.766 119.800 -0.526 0.000 2.616 37 Q HA 0.417 4.756 4.340 -0.001 0.000 0.250 37 Q C -1.673 174.133 176.000 -0.323 0.000 0.991 37 Q CA -0.515 55.131 55.803 -0.261 0.000 0.707 37 Q CB 0.871 29.626 28.738 0.028 0.000 1.247 37 Q HN 0.737 nan 8.270 nan 0.000 0.491 38 Y N 2.256 122.517 120.300 -0.065 0.000 2.457 38 Y HA 0.200 4.749 4.550 -0.002 0.000 0.341 38 Y C -1.801 174.090 175.900 -0.015 0.000 1.240 38 Y CA -1.823 56.251 58.100 -0.042 0.000 1.437 38 Y CB -0.086 38.359 38.460 -0.024 0.000 1.328 38 Y HN 0.530 nan 8.280 nan 0.000 0.588 39 P HA 0.088 nan 4.420 nan 0.000 0.260 39 P C 0.549 177.896 177.300 0.079 0.000 1.185 39 P CA 1.286 64.439 63.100 0.088 0.000 0.763 39 P CB 0.203 31.949 31.700 0.076 0.000 0.776 40 G N 1.783 110.616 108.800 0.055 0.000 2.132 40 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.234 40 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.234 40 G C -0.169 174.759 174.900 0.047 0.000 0.989 40 G CA -0.238 44.888 45.100 0.043 0.000 0.676 40 G HN 0.558 nan 8.290 nan 0.000 0.522 41 E N -1.209 119.026 120.200 0.058 0.000 2.446 41 E HA 0.669 5.018 4.350 -0.001 0.000 0.267 41 E C 0.496 177.118 176.600 0.038 0.000 0.955 41 E CA -0.750 55.685 56.400 0.059 0.000 0.842 41 E CB 1.065 30.829 29.700 0.106 0.000 1.504 41 E HN 0.458 nan 8.360 nan 0.000 0.438 42 G N 0.441 109.262 108.800 0.034 0.000 2.488 42 G HA2 0.510 4.469 3.960 -0.001 0.000 0.318 42 G HA3 0.510 4.469 3.960 -0.001 0.000 0.318 42 G C -2.605 172.315 174.900 0.034 0.000 1.188 42 G CA -1.436 43.666 45.100 0.004 0.000 0.944 42 G HN 0.140 nan 8.290 nan 0.000 0.495 43 P HA 0.144 nan 4.420 nan 0.000 0.265 43 P C -0.581 176.881 177.300 0.270 0.000 1.193 43 P CA 0.172 63.350 63.100 0.130 0.000 0.765 43 P CB 0.628 32.324 31.700 -0.007 0.000 0.823 44 Q N 2.651 122.597 119.800 0.243 0.000 2.375 44 Q HA 0.440 4.779 4.340 -0.001 0.000 0.271 44 Q C -1.085 174.873 176.000 -0.070 0.000 1.074 44 Q CA -0.978 54.920 55.803 0.157 0.000 0.808 44 Q CB 0.985 29.798 28.738 0.125 0.000 1.327 44 Q HN 0.207 nan 8.270 nan 0.000 0.441 45 F N 3.150 122.806 119.950 -0.490 0.000 2.593 45 F HA -0.051 4.475 4.527 -0.002 0.000 0.393 45 F C 0.061 175.655 175.800 -0.344 0.000 1.037 45 F CA 0.106 57.604 58.000 -0.838 0.000 1.195 45 F CB 0.708 39.400 39.000 -0.514 0.000 1.034 45 F HN 0.798 nan 8.300 nan 0.000 0.552 46 L N 7.541 128.214 121.223 -0.918 0.000 2.356 46 L HA 0.396 4.735 4.340 -0.001 0.000 0.193 46 L C -0.507 176.089 176.870 -0.457 0.000 1.087 46 L CA 1.053 55.596 54.840 -0.495 0.000 0.817 46 L CB -0.199 41.610 42.059 -0.418 0.000 1.035 46 L HN 0.631 nan 8.230 nan 0.000 0.482 47 F N -2.287 117.200 119.950 -0.771 0.000 2.807 47 F HA 0.568 5.094 4.527 -0.001 0.000 0.316 47 F C -0.700 174.934 175.800 -0.277 0.000 1.162 47 F CA -1.458 56.292 58.000 -0.418 0.000 0.910 47 F CB 0.742 39.727 39.000 -0.026 0.000 1.314 47 F HN -0.115 nan 8.300 nan 0.000 0.454 48 R N 1.403 122.118 120.500 0.358 0.000 2.725 48 R HA 0.896 5.235 4.340 -0.001 0.000 0.277 48 R C -2.066 174.341 176.300 0.178 0.000 0.987 48 R CA -0.939 55.212 56.100 0.084 0.000 0.901 48 R CB 2.248 32.563 30.300 0.025 0.000 1.207 48 R HN 1.342 nan 8.270 nan 0.000 0.463 49 A N 1.626 124.469 122.820 0.038 0.000 2.353 49 A HA 0.366 4.685 4.320 -0.001 0.000 0.299 49 A C 0.122 177.729 177.584 0.038 0.000 1.089 49 A CA -0.568 51.562 52.037 0.156 0.000 0.736 49 A CB 1.603 20.862 19.000 0.431 0.000 1.195 49 A HN 0.862 nan 8.150 nan 0.000 0.447 50 S N 1.991 117.671 115.700 -0.033 0.000 2.497 50 S HA 0.231 4.700 4.470 -0.001 0.000 0.218 50 S C 0.760 175.126 174.600 -0.390 0.000 1.023 50 S CA 0.023 58.129 58.200 -0.158 0.000 0.913 50 S CB 0.101 63.191 63.200 -0.183 0.000 0.800 50 S HN 0.681 nan 8.310 nan 0.000 0.505 51 R N 1.337 121.601 120.500 -0.394 0.000 2.778 51 R HA 0.508 4.848 4.340 -0.001 0.000 0.277 51 R C -1.448 174.421 176.300 -0.718 0.000 0.977 51 R CA -0.748 55.027 56.100 -0.541 0.000 0.950 51 R CB 0.698 30.850 30.300 -0.247 0.000 1.165 51 R HN 0.084 nan 8.270 nan 0.000 0.474 52 D N 1.539 121.619 120.400 -0.534 0.000 2.450 52 D HA 0.006 4.645 4.640 -0.001 0.000 0.247 52 D C -0.182 176.088 176.300 -0.051 0.000 1.162 52 D CA 1.043 54.847 54.000 -0.327 0.000 0.879 52 D CB 0.395 41.149 40.800 -0.076 0.000 1.163 52 D HN 0.563 nan 8.370 nan 0.000 0.472 53 K N 0.660 121.123 120.400 0.106 0.000 3.533 53 K HA -0.225 4.094 4.320 -0.001 0.000 0.289 53 K C -0.032 176.636 176.600 0.114 0.000 1.317 53 K CA 0.803 57.164 56.287 0.123 0.000 0.967 53 K CB -1.089 31.456 32.500 0.074 0.000 1.323 53 K HN 0.669 nan 8.250 nan 0.000 0.477 54 E N 2.543 122.808 120.200 0.108 0.000 2.316 54 E HA 0.061 4.411 4.350 -0.001 0.000 0.275 54 E C -0.467 176.245 176.600 0.187 0.000 1.029 54 E CA -0.214 56.249 56.400 0.104 0.000 0.871 54 E CB 0.734 30.469 29.700 0.059 0.000 1.022 54 E HN 0.092 nan 8.360 nan 0.000 0.418 55 K N 4.327 124.793 120.400 0.110 0.000 2.292 55 K HA 0.289 4.609 4.320 -0.001 0.000 0.270 55 K C -0.357 176.238 176.600 -0.009 0.000 1.062 55 K CA -0.501 55.828 56.287 0.071 0.000 0.916 55 K CB 0.866 33.369 32.500 0.005 0.000 1.166 55 K HN 0.629 nan 8.250 nan 0.000 0.458 56 G N 1.763 110.571 108.800 0.012 0.000 2.539 56 G HA2 0.340 4.300 3.960 -0.001 0.000 0.258 56 G HA3 0.340 4.300 3.960 -0.001 0.000 0.258 56 G C -0.884 173.495 174.900 -0.868 0.000 1.202 56 G CA -0.411 44.579 45.100 -0.183 0.000 0.851 56 G HN 0.680 nan 8.290 nan 0.000 0.556 57 S N -1.443 113.769 115.700 -0.815 0.000 2.542 57 S HA 0.708 5.177 4.470 -0.001 0.000 0.276 57 S C -0.913 173.537 174.600 -0.248 0.000 1.148 57 S CA -0.651 57.096 58.200 -0.755 0.000 0.886 57 S CB 1.788 64.766 63.200 -0.370 0.000 1.109 57 S HN 1.262 nan 8.310 nan 0.000 0.458 58 S N 0.809 116.507 115.700 -0.004 0.000 2.560 58 S HA 0.570 5.040 4.470 -0.001 0.000 0.283 58 S C -0.475 174.306 174.600 0.302 0.000 1.141 58 S CA -0.668 57.653 58.200 0.201 0.000 0.902 58 S CB 0.792 64.183 63.200 0.319 0.000 1.104 58 S HN 1.054 nan 8.310 nan 0.000 0.454 59 R N 2.439 123.070 120.500 0.220 0.000 3.641 59 R HA -0.212 4.127 4.340 -0.001 0.000 0.286 59 R C 1.054 177.461 176.300 0.178 0.000 1.153 59 R CA 1.005 57.252 56.100 0.245 0.000 0.775 59 R CB -2.166 28.357 30.300 0.370 0.000 1.215 59 R HN 1.739 nan 8.270 nan 0.000 0.474 60 G N -1.467 107.355 108.800 0.037 0.000 2.176 60 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.253 60 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.253 60 G C 0.109 174.824 174.900 -0.309 0.000 0.979 60 G CA 0.279 45.285 45.100 -0.157 0.000 0.641 60 G HN 0.283 nan 8.290 nan 0.000 0.530 61 F N 1.702 121.600 119.950 -0.086 0.000 2.399 61 F HA 0.657 5.183 4.527 -0.001 0.000 0.328 61 F C 0.730 176.365 175.800 -0.276 0.000 1.084 61 F CA 0.071 58.011 58.000 -0.099 0.000 1.053 61 F CB 1.324 40.405 39.000 0.135 0.000 1.209 61 F HN 0.386 nan 8.300 nan 0.000 0.502 62 E N 1.128 121.221 120.200 -0.178 0.000 2.388 62 E HA 0.789 5.139 4.350 -0.001 0.000 0.280 62 E C -2.135 174.288 176.600 -0.294 0.000 1.019 62 E CA -1.342 54.755 56.400 -0.505 0.000 0.806 62 E CB 1.881 31.375 29.700 -0.343 0.000 1.246 62 E HN 0.683 nan 8.360 nan 0.000 0.443 63 A N 1.225 123.844 122.820 -0.334 0.000 2.520 63 A HA 0.650 4.970 4.320 -0.001 0.000 0.298 63 A C -1.017 176.522 177.584 -0.075 0.000 1.051 63 A CA -0.686 51.202 52.037 -0.248 0.000 0.690 63 A CB 2.123 20.780 19.000 -0.572 0.000 1.281 63 A HN 0.471 nan 8.150 nan 0.000 0.402 64 T N 1.732 116.305 114.554 0.031 0.000 2.771 64 T HA 0.389 4.739 4.350 -0.001 0.000 0.281 64 T C -0.720 174.232 174.700 0.419 0.000 0.982 64 T CA -0.021 62.207 62.100 0.212 0.000 0.978 64 T CB 0.513 69.463 68.868 0.136 0.000 0.930 64 T HN 0.461 nan 8.240 nan 0.000 0.447 65 Y N 4.494 125.029 120.300 0.392 0.000 2.697 65 Y HA 0.192 4.742 4.550 -0.001 0.000 0.349 65 Y C 0.331 176.377 175.900 0.243 0.000 1.120 65 Y CA -0.741 57.569 58.100 0.349 0.000 1.468 65 Y CB -0.164 38.408 38.460 0.187 0.000 1.182 65 Y HN 0.503 nan 8.280 nan 0.000 0.525 66 N N 5.985 124.955 118.700 0.450 0.000 2.518 66 N HA 0.121 4.861 4.740 -0.001 0.000 0.254 66 N C 0.493 176.206 175.510 0.338 0.000 0.979 66 N CA -0.246 52.998 53.050 0.323 0.000 0.930 66 N CB 1.041 39.638 38.487 0.184 0.000 1.152 66 N HN 0.628 nan 8.380 nan 0.000 0.505 67 K N 2.558 123.164 120.400 0.345 0.000 2.314 67 K HA 0.070 4.390 4.320 -0.001 0.000 0.198 67 K C 0.644 177.311 176.600 0.113 0.000 1.045 67 K CA 0.776 57.233 56.287 0.284 0.000 0.988 67 K CB 0.474 33.141 32.500 0.278 0.000 0.783 67 K HN 0.563 nan 8.250 nan 0.000 0.484 68 E N -0.150 120.105 120.200 0.091 0.000 2.107 68 E HA -0.060 4.289 4.350 -0.001 0.000 0.191 68 E C 1.282 177.899 176.600 0.028 0.000 0.982 68 E CA 1.196 57.624 56.400 0.046 0.000 0.809 68 E CB 0.094 29.823 29.700 0.048 0.000 0.756 68 E HN 0.269 nan 8.360 nan 0.000 0.459 69 A N 0.427 123.274 122.820 0.046 0.000 2.348 69 A HA 0.069 4.388 4.320 -0.001 0.000 0.224 69 A C 0.829 178.402 177.584 -0.018 0.000 1.227 69 A CA 0.570 52.628 52.037 0.034 0.000 0.885 69 A CB -0.485 18.564 19.000 0.081 0.000 0.933 69 A HN 0.234 nan 8.150 nan 0.000 0.506 70 T N -0.813 113.693 114.554 -0.080 0.000 3.622 70 T HA -0.193 4.156 4.350 -0.001 0.000 0.380 70 T C 0.204 174.781 174.700 -0.204 0.000 0.764 70 T CA 0.856 62.729 62.100 -0.378 0.000 1.908 70 T CB -2.903 65.536 68.868 -0.715 0.000 1.771 70 T HN 1.769 nan 8.240 nan 0.000 0.706 71 S N -0.476 115.287 115.700 0.104 0.000 2.634 71 S HA 0.820 5.289 4.470 -0.001 0.000 0.296 71 S C -0.832 173.876 174.600 0.180 0.000 1.104 71 S CA -1.116 57.148 58.200 0.107 0.000 0.920 71 S CB 2.170 65.288 63.200 -0.137 0.000 1.111 71 S HN 0.742 nan 8.310 nan 0.000 0.493 72 F N 2.186 122.108 119.950 -0.048 0.000 2.566 72 F HA 0.343 4.869 4.527 -0.002 0.000 0.352 72 F C -0.407 175.609 175.800 0.360 0.000 1.534 72 F CA -0.649 57.405 58.000 0.090 0.000 1.097 72 F CB 0.042 39.060 39.000 0.031 0.000 1.488 72 F HN 0.694 nan 8.300 nan 0.000 0.562 73 H N 1.868 121.070 119.070 0.221 0.000 2.815 73 H HA 0.249 4.804 4.556 -0.001 0.000 0.350 73 H C -0.210 175.048 175.328 -0.117 0.000 1.080 73 H CA -0.145 55.956 56.048 0.088 0.000 1.433 73 H CB 1.433 31.194 29.762 -0.001 0.000 1.432 73 H HN 0.432 nan 8.280 nan 0.000 0.592 74 L N 2.544 123.659 121.223 -0.180 0.000 2.325 74 L HA 0.299 4.639 4.340 -0.001 0.000 0.279 74 L C -0.361 176.315 176.870 -0.322 0.000 1.054 74 L CA -0.104 54.442 54.840 -0.490 0.000 0.804 74 L CB 0.898 42.253 42.059 -1.174 0.000 1.200 74 L HN 0.624 nan 8.230 nan 0.000 0.436 75 Q N 3.889 123.521 119.800 -0.281 0.000 2.456 75 Q HA 0.534 4.873 4.340 -0.001 0.000 0.284 75 Q C -1.566 174.123 176.000 -0.519 0.000 1.061 75 Q CA -1.077 54.515 55.803 -0.352 0.000 0.799 75 Q CB 2.827 31.440 28.738 -0.207 0.000 1.445 75 Q HN 0.493 nan 8.270 nan 0.000 0.411 76 K N 0.018 119.938 120.400 -0.800 0.000 2.589 76 K HA 0.448 4.767 4.320 -0.001 0.000 0.253 76 K C -0.249 175.733 176.600 -1.030 0.000 0.974 76 K CA -0.044 55.733 56.287 -0.850 0.000 0.835 76 K CB 1.366 33.267 32.500 -0.998 0.000 1.272 76 K HN 0.752 nan 8.250 nan 0.000 0.444 77 A N 1.956 124.282 122.820 -0.825 0.000 1.978 77 A HA -0.059 4.260 4.320 -0.001 0.000 0.220 77 A C 0.296 177.679 177.584 -0.336 0.000 1.170 77 A CA 1.751 53.415 52.037 -0.621 0.000 0.636 77 A CB -0.203 18.656 19.000 -0.234 0.000 0.810 77 A HN 0.636 nan 8.150 nan 0.000 0.448 78 S N -1.365 114.142 115.700 -0.322 0.000 2.673 78 S HA 0.493 4.962 4.470 -0.001 0.000 0.256 78 S C -0.814 173.659 174.600 -0.211 0.000 1.141 78 S CA -0.535 57.549 58.200 -0.193 0.000 1.109 78 S CB 0.625 63.754 63.200 -0.118 0.000 1.101 78 S HN 0.470 nan 8.310 nan 0.000 0.471 79 V N 3.522 123.323 119.914 -0.188 0.000 2.775 79 V HA 0.631 4.750 4.120 -0.001 0.000 0.299 79 V C -0.150 175.906 176.094 -0.063 0.000 1.062 79 V CA 0.295 62.505 62.300 -0.149 0.000 1.063 79 V CB 1.466 33.212 31.823 -0.128 0.000 0.994 79 V HN 1.069 nan 8.190 nan 0.000 0.483 80 Q N 2.690 122.479 119.800 -0.019 0.000 2.451 80 Q HA 0.473 4.812 4.340 -0.001 0.000 0.281 80 Q C 0.597 176.628 176.000 0.051 0.000 1.099 80 Q CA -0.433 55.377 55.803 0.011 0.000 0.806 80 Q CB 1.420 30.161 28.738 0.005 0.000 1.419 80 Q HN 0.577 nan 8.270 nan 0.000 0.427 81 E N 1.198 121.424 120.200 0.043 0.000 2.149 81 E HA -0.314 4.035 4.350 -0.001 0.000 0.215 81 E C 1.291 177.941 176.600 0.084 0.000 1.055 81 E CA 2.939 59.372 56.400 0.055 0.000 0.870 81 E CB -0.386 29.335 29.700 0.036 0.000 0.764 81 E HN 0.759 nan 8.360 nan 0.000 0.463 82 S N -0.592 115.154 115.700 0.077 0.000 2.584 82 S HA -0.100 4.370 4.470 -0.001 0.000 0.240 82 S C 0.849 175.567 174.600 0.196 0.000 0.975 82 S CA 1.016 59.269 58.200 0.087 0.000 0.949 82 S CB -0.056 63.164 63.200 0.034 0.000 0.761 82 S HN 0.226 nan 8.310 nan 0.000 0.536 83 D N 1.370 121.914 120.400 0.240 0.000 2.349 83 D HA 0.159 4.798 4.640 -0.001 0.000 0.214 83 D C -0.226 176.299 176.300 0.376 0.000 1.063 83 D CA 0.130 54.364 54.000 0.390 0.000 0.847 83 D CB 0.266 41.291 40.800 0.374 0.000 0.933 83 D HN 0.311 nan 8.370 nan 0.000 0.513 84 S N 0.982 116.836 115.700 0.256 0.000 2.506 84 S HA 0.416 4.885 4.470 -0.001 0.000 0.291 84 S C 0.355 175.086 174.600 0.218 0.000 1.230 84 S CA -0.150 58.173 58.200 0.205 0.000 1.107 84 S CB 0.644 63.926 63.200 0.137 0.000 0.942 84 S HN 0.351 nan 8.310 nan 0.000 0.502 85 A N 3.425 126.349 122.820 0.173 0.000 2.457 85 A HA 0.664 4.983 4.320 -0.001 0.000 0.305 85 A C -1.516 176.029 177.584 -0.065 0.000 1.110 85 A CA -0.693 51.323 52.037 -0.035 0.000 0.616 85 A CB 0.699 19.472 19.000 -0.378 0.000 1.371 85 A HN 0.497 nan 8.150 nan 0.000 0.525 86 V N 0.886 120.632 119.914 -0.280 0.000 2.417 86 V HA 0.544 4.663 4.120 -0.001 0.000 0.291 86 V C -1.443 174.346 176.094 -0.508 0.000 1.024 86 V CA -0.231 61.911 62.300 -0.263 0.000 0.861 86 V CB 0.921 32.573 31.823 -0.286 0.000 0.985 86 V HN 0.647 nan 8.190 nan 0.000 0.436 87 Y N 4.208 124.379 120.300 -0.215 0.000 2.360 87 Y HA 0.653 5.202 4.550 -0.001 0.000 0.337 87 Y C -0.430 175.495 175.900 0.042 0.000 1.039 87 Y CA -0.806 57.288 58.100 -0.010 0.000 1.109 87 Y CB 1.420 39.906 38.460 0.043 0.000 1.201 87 Y HN 0.522 nan 8.280 nan 0.000 0.458 88 Y N 1.166 121.707 120.300 0.401 0.000 2.446 88 Y HA 0.496 5.045 4.550 -0.001 0.000 0.345 88 Y C -0.156 175.613 175.900 -0.220 0.000 0.984 88 Y CA -1.071 57.140 58.100 0.185 0.000 1.058 88 Y CB 1.645 40.248 38.460 0.238 0.000 1.220 88 Y HN 0.660 nan 8.280 nan 0.000 0.455 89 c N 2.982 121.326 118.600 -0.426 0.000 2.358 89 c HA 0.963 5.532 4.570 -0.001 0.000 0.342 89 c C -0.038 173.756 174.090 -0.494 0.000 1.234 89 c CA -0.090 55.622 56.329 -1.029 0.000 1.969 89 c CB -0.888 41.081 42.510 -0.901 0.000 2.346 89 c HN 0.933 nan 8.230 nan 0.000 0.525 90 A N 5.049 127.555 122.820 -0.523 0.000 2.569 90 A HA 0.910 5.229 4.320 -0.001 0.000 0.290 90 A C -1.414 175.965 177.584 -0.342 0.000 1.136 90 A CA -0.586 51.123 52.037 -0.547 0.000 0.710 90 A CB 1.310 19.703 19.000 -1.011 0.000 1.303 90 A HN 1.647 nan 8.150 nan 0.000 0.413 91 L N -0.119 120.913 121.223 -0.318 0.000 2.506 91 L HA 0.854 5.193 4.340 -0.001 0.000 0.257 91 L C -1.167 175.636 176.870 -0.112 0.000 0.964 91 L CA -0.255 54.481 54.840 -0.174 0.000 0.836 91 L CB 2.137 44.043 42.059 -0.255 0.000 1.384 91 L HN 0.838 nan 8.230 nan 0.000 0.410 92 S N 2.466 118.204 115.700 0.063 0.000 2.707 92 S HA 0.962 5.432 4.470 -0.001 0.000 0.303 92 S C -0.513 174.112 174.600 0.041 0.000 1.132 92 S CA 0.362 58.588 58.200 0.042 0.000 1.046 92 S CB 1.244 64.542 63.200 0.163 0.000 1.004 92 S HN 1.316 nan 8.310 nan 0.000 0.483 97 N N 0.820 119.521 118.700 0.002 0.000 2.628 97 N HA 0.138 4.877 4.740 -0.001 0.000 0.299 97 N C 0.240 175.745 175.510 -0.007 0.000 1.834 97 N CA 0.347 53.397 53.050 -0.000 0.000 0.871 97 N CB 0.372 38.858 38.487 -0.001 0.000 1.377 97 N HN 0.666 nan 8.380 nan 0.000 0.493 98 N N 0.889 119.585 118.700 -0.007 0.000 2.965 98 N HA -0.190 4.549 4.740 -0.001 0.000 0.232 98 N C -1.085 174.406 175.510 -0.032 0.000 0.913 98 N CA 1.104 54.146 53.050 -0.013 0.000 0.981 98 N CB -0.488 37.994 38.487 -0.009 0.000 1.077 98 N HN 0.709 nan 8.380 nan 0.000 0.589 99 K N 0.485 120.860 120.400 -0.042 0.000 2.156 99 K HA 0.558 4.878 4.320 -0.001 0.000 0.250 99 K C -0.437 176.099 176.600 -0.108 0.000 0.955 99 K CA -0.920 55.330 56.287 -0.061 0.000 0.855 99 K CB 1.952 34.426 32.500 -0.043 0.000 1.101 99 K HN -0.040 nan 8.250 nan 0.000 0.434 100 L N 1.780 122.912 121.223 -0.151 0.000 2.290 100 L HA 0.234 4.573 4.340 -0.001 0.000 0.284 100 L C -0.647 176.072 176.870 -0.252 0.000 1.078 100 L CA 0.496 55.148 54.840 -0.312 0.000 0.815 100 L CB 1.331 43.104 42.059 -0.478 0.000 1.162 100 L HN 0.743 nan 8.230 nan 0.000 0.435 101 T N 5.573 119.932 114.554 -0.325 0.000 2.749 101 T HA 0.486 4.835 4.350 -0.001 0.000 0.287 101 T C -0.428 174.073 174.700 -0.332 0.000 0.970 101 T CA -0.027 61.957 62.100 -0.193 0.000 0.980 101 T CB 0.073 68.870 68.868 -0.119 0.000 0.924 101 T HN 0.138 nan 8.240 nan 0.000 0.456 102 F N 1.156 120.986 119.950 -0.200 0.000 2.483 102 F HA 0.676 5.203 4.527 -0.000 0.000 0.329 102 F C 1.139 176.892 175.800 -0.079 0.000 1.064 102 F CA -0.599 57.280 58.000 -0.203 0.000 0.986 102 F CB 1.250 40.048 39.000 -0.338 0.000 1.218 102 F HN 0.639 nan 8.300 nan 0.000 0.484 103 G N -0.021 108.900 108.800 0.201 0.000 2.532 103 G HA2 0.471 4.430 3.960 -0.001 0.000 0.291 103 G HA3 0.471 4.430 3.960 -0.001 0.000 0.291 103 G C 0.469 175.539 174.900 0.284 0.000 1.349 103 G CA -0.207 45.000 45.100 0.178 0.000 1.038 103 G HN 0.819 nan 8.290 nan 0.000 0.518 104 A N -1.757 121.189 122.820 0.211 0.000 2.067 104 A HA 0.521 4.840 4.320 -0.001 0.000 0.217 104 A C 1.466 179.161 177.584 0.186 0.000 1.156 104 A CA 1.496 53.654 52.037 0.201 0.000 0.683 104 A CB -0.874 18.197 19.000 0.118 0.000 0.808 104 A HN 2.541 nan 8.150 nan 0.000 0.455 105 G N -1.903 106.948 108.800 0.085 0.000 2.777 105 G HA2 0.076 4.035 3.960 -0.001 0.000 0.686 105 G HA3 0.076 4.035 3.960 -0.001 0.000 0.686 105 G C -0.459 174.389 174.900 -0.086 0.000 1.177 105 G CA -0.334 44.602 45.100 -0.273 0.000 0.775 105 G HN 0.697 nan 8.290 nan 0.000 0.613 106 T N 3.266 117.799 114.554 -0.035 0.000 2.824 106 T HA 0.532 4.881 4.350 -0.001 0.000 0.282 106 T C 0.122 174.845 174.700 0.038 0.000 0.993 106 T CA -0.742 61.385 62.100 0.044 0.000 0.967 106 T CB 1.824 70.759 68.868 0.112 0.000 0.960 106 T HN 0.556 nan 8.240 nan 0.000 0.441 107 K N 3.796 124.213 120.400 0.028 0.000 2.273 107 K HA 0.236 4.555 4.320 -0.001 0.000 0.287 107 K C -0.773 175.869 176.600 0.070 0.000 1.089 107 K CA -0.500 55.809 56.287 0.037 0.000 0.909 107 K CB 0.329 32.842 32.500 0.021 0.000 1.123 107 K HN 0.520 nan 8.250 nan 0.000 0.473 108 L N 4.669 125.965 121.223 0.122 0.000 2.255 108 L HA 0.249 4.589 4.340 -0.001 0.000 0.289 108 L C -0.603 176.330 176.870 0.106 0.000 1.046 108 L CA 0.113 55.017 54.840 0.107 0.000 0.816 108 L CB 1.227 43.358 42.059 0.119 0.000 1.197 108 L HN 0.499 nan 8.230 nan 0.000 0.427 109 T N 6.262 120.857 114.554 0.068 0.000 2.772 109 T HA 0.499 4.849 4.350 -0.001 0.000 0.288 109 T C -0.230 174.501 174.700 0.051 0.000 0.994 109 T CA -0.612 61.526 62.100 0.063 0.000 0.951 109 T CB 0.278 69.175 68.868 0.049 0.000 0.933 109 T HN 0.378 nan 8.240 nan 0.000 0.447 110 I N 5.161 125.766 120.570 0.059 0.000 2.437 110 I HA 0.508 4.677 4.170 -0.001 0.000 0.298 110 I C 0.193 176.332 176.117 0.037 0.000 0.984 110 I CA -0.886 60.441 61.300 0.044 0.000 1.214 110 I CB 1.595 39.627 38.000 0.053 0.000 1.365 110 I HN 0.711 nan 8.210 nan 0.000 0.469 111 K N 6.825 127.241 120.400 0.026 0.000 2.422 111 K HA 0.730 5.049 4.320 -0.001 0.000 0.251 111 K C -3.093 173.517 176.600 0.017 0.000 0.933 111 K CA -1.424 54.876 56.287 0.022 0.000 0.798 111 K CB 2.848 35.359 32.500 0.020 0.000 1.238 111 K HN 0.216 nan 8.250 nan 0.000 0.428 112 P HA 0.000 nan 4.420 nan 0.000 0.216 112 P CA 0.000 63.107 63.100 0.012 0.000 0.800 112 P CB 0.000 31.707 31.700 0.012 0.000 0.726