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 1jld_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQFSLWKRPV VTAYIEGQPV EVLLDTGADD SIVAGIELGN NYSPKIVGGI DATA SEQUENCE GGFINTKEYK NVEIEVLNKK VRATIMTGDT PINIFGRNIL TALGMSLNL 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.309 177.300 0.016 0.000 1.155 1 P CA 0.000 63.071 63.100 -0.048 0.000 0.800 1 P CB 0.000 31.656 31.700 -0.073 0.000 0.726 2 Q N 1.965 121.699 119.800 -0.109 0.000 2.333 2 Q HA 0.695 5.035 4.340 0.000 0.000 0.267 2 Q C -1.497 174.432 176.000 -0.118 0.000 1.012 2 Q CA -0.584 55.235 55.803 0.026 0.000 0.824 2 Q CB 1.064 29.810 28.738 0.013 0.000 1.290 2 Q HN 0.297 nan 8.270 nan 0.000 0.449 3 F N 1.748 121.717 119.950 0.032 0.000 2.426 3 F HA 0.359 4.887 4.527 0.000 0.000 0.348 3 F C 0.485 176.313 175.800 0.047 0.000 1.124 3 F CA -0.748 57.275 58.000 0.038 0.000 1.008 3 F CB 1.889 40.910 39.000 0.035 0.000 1.139 3 F HN 0.486 nan 8.300 nan 0.000 0.452 4 S N 3.571 119.390 115.700 0.197 0.000 2.617 4 S HA 0.500 4.970 4.470 0.000 0.000 0.269 4 S C 0.286 175.008 174.600 0.204 0.000 1.292 4 S CA -0.629 57.673 58.200 0.170 0.000 1.010 4 S CB 0.761 64.040 63.200 0.133 0.000 0.944 4 S HN 0.671 nan 8.310 nan 0.000 0.536 5 L N 2.838 124.173 121.223 0.187 0.000 2.741 5 L HA 0.233 4.573 4.340 0.000 0.000 0.237 5 L C 1.678 178.640 176.870 0.154 0.000 1.178 5 L CA -0.358 54.572 54.840 0.150 0.000 0.973 5 L CB -0.280 41.836 42.059 0.095 0.000 1.255 5 L HN 0.809 nan 8.230 nan 0.000 0.498 6 W N 2.565 123.888 121.300 0.037 0.000 2.321 6 W HA -0.170 4.491 4.660 0.001 0.000 0.306 6 W C 0.336 176.869 176.519 0.023 0.000 1.217 6 W CA 1.205 58.565 57.345 0.025 0.000 1.257 6 W CB 0.329 29.801 29.460 0.019 0.000 1.145 6 W HN 0.112 nan 8.180 nan 0.000 0.509 7 K N -0.107 120.302 120.400 0.016 0.000 2.295 7 K HA 0.375 4.695 4.320 0.000 0.000 0.239 7 K C -0.120 176.476 176.600 -0.007 0.000 0.991 7 K CA -0.775 55.479 56.287 -0.055 0.000 0.845 7 K CB 1.007 33.520 32.500 0.022 0.000 1.197 7 K HN -0.240 nan 8.250 nan 0.000 0.441 8 R N 1.785 122.265 120.500 -0.033 0.000 2.570 8 R HA 0.075 4.415 4.340 0.000 0.000 0.277 8 R C -2.003 174.311 176.300 0.024 0.000 1.039 8 R CA -1.289 54.798 56.100 -0.020 0.000 1.065 8 R CB -0.316 29.960 30.300 -0.040 0.000 0.964 8 R HN 0.462 nan 8.270 nan 0.000 0.428 9 P HA 0.094 nan 4.420 nan 0.000 0.260 9 P C -0.688 176.582 177.300 -0.050 0.000 1.651 9 P CA 0.000 63.106 63.100 0.010 0.000 1.139 9 P CB 0.420 32.024 31.700 -0.160 0.000 1.756 10 V N 4.632 124.559 119.914 0.022 0.000 2.459 10 V HA 0.472 4.592 4.120 0.000 0.000 0.295 10 V C 0.671 176.780 176.094 0.025 0.000 1.029 10 V CA -0.612 61.675 62.300 -0.020 0.000 0.874 10 V CB 2.077 33.882 31.823 -0.030 0.000 0.985 10 V HN 0.401 nan 8.190 nan 0.000 0.438 11 V N 1.948 121.838 119.914 -0.040 0.000 3.160 11 V HA 0.739 4.859 4.120 0.000 0.000 0.310 11 V C -0.331 175.703 176.094 -0.101 0.000 1.181 11 V CA -0.634 61.659 62.300 -0.012 0.000 1.047 11 V CB 2.345 34.200 31.823 0.053 0.000 1.068 11 V HN 0.679 nan 8.190 nan 0.000 0.441 12 T N 2.307 116.819 114.554 -0.071 0.000 2.749 12 T HA 0.819 5.169 4.350 0.000 0.000 0.287 12 T C -0.026 174.607 174.700 -0.112 0.000 0.970 12 T CA 0.355 62.373 62.100 -0.137 0.000 0.980 12 T CB 0.836 69.631 68.868 -0.121 0.000 0.924 12 T HN 1.394 nan 8.240 nan 0.000 0.456 13 A N 3.121 125.832 122.820 -0.180 0.000 2.380 13 A HA 0.779 5.099 4.320 0.000 0.000 0.315 13 A C -1.587 175.908 177.584 -0.147 0.000 1.101 13 A CA -0.820 51.198 52.037 -0.031 0.000 0.771 13 A CB 1.003 20.056 19.000 0.088 0.000 1.287 13 A HN 0.767 nan 8.150 nan 0.000 0.436 14 Y N 0.815 121.149 120.300 0.058 0.000 2.385 14 Y HA 0.489 5.039 4.550 0.000 0.000 0.341 14 Y C -0.181 175.759 175.900 0.066 0.000 0.965 14 Y CA -0.332 57.794 58.100 0.044 0.000 1.180 14 Y CB 0.995 39.474 38.460 0.031 0.000 1.139 14 Y HN 0.418 nan 8.280 nan 0.000 0.502 15 I N 4.429 125.087 120.570 0.146 0.000 2.304 15 I HA 0.141 4.311 4.170 0.000 0.000 0.291 15 I C 0.215 176.382 176.117 0.084 0.000 1.018 15 I CA -0.199 61.173 61.300 0.120 0.000 1.260 15 I CB 0.641 38.701 38.000 0.100 0.000 1.390 15 I HN 0.579 nan 8.210 nan 0.000 0.475 16 E N 5.137 125.382 120.200 0.075 0.000 2.494 16 E HA -0.310 4.040 4.350 0.000 0.000 0.249 16 E C 1.206 177.846 176.600 0.067 0.000 1.184 16 E CA 1.023 57.452 56.400 0.048 0.000 0.727 16 E CB -1.555 28.150 29.700 0.009 0.000 1.281 16 E HN 1.183 nan 8.360 nan 0.000 0.405 17 G N -0.458 108.419 108.800 0.129 0.000 2.234 17 G HA2 -0.343 3.617 3.960 0.000 0.000 0.235 17 G HA3 -0.343 3.617 3.960 0.000 0.000 0.235 17 G C 0.159 175.221 174.900 0.269 0.000 0.997 17 G CA 0.341 45.544 45.100 0.171 0.000 0.623 17 G HN 0.364 nan 8.290 nan 0.000 0.514 18 Q N 1.916 121.808 119.800 0.153 0.000 2.295 18 Q HA 0.469 4.810 4.340 0.000 0.000 0.259 18 Q C -2.574 173.414 176.000 -0.020 0.000 0.976 18 Q CA -1.752 54.097 55.803 0.076 0.000 0.923 18 Q CB 1.425 30.172 28.738 0.015 0.000 1.185 18 Q HN 0.306 nan 8.270 nan 0.000 0.410 19 P HA 0.144 nan 4.420 nan 0.000 0.280 19 P C -0.885 176.240 177.300 -0.291 0.000 1.244 19 P CA -0.279 62.520 63.100 -0.502 0.000 0.784 19 P CB 1.115 32.422 31.700 -0.656 0.000 0.913 20 V N -0.310 119.421 119.914 -0.305 0.000 3.147 20 V HA 0.501 4.621 4.120 0.000 0.000 0.306 20 V C -0.464 175.487 176.094 -0.238 0.000 1.209 20 V CA -1.049 61.121 62.300 -0.218 0.000 1.023 20 V CB 2.267 33.990 31.823 -0.166 0.000 1.059 20 V HN 0.329 nan 8.190 nan 0.000 0.435 21 E N 1.562 121.643 120.200 -0.197 0.000 2.227 21 E HA 0.620 4.970 4.350 0.000 0.000 0.282 21 E C -0.768 175.684 176.600 -0.246 0.000 1.015 21 E CA -0.330 55.953 56.400 -0.194 0.000 0.823 21 E CB 2.231 31.852 29.700 -0.133 0.000 1.081 21 E HN 0.909 nan 8.360 nan 0.000 0.396 22 V N 0.323 120.046 119.914 -0.318 0.000 2.925 22 V HA 0.460 4.580 4.120 0.000 0.000 0.311 22 V C -0.812 175.112 176.094 -0.284 0.000 1.104 22 V CA -1.287 60.765 62.300 -0.412 0.000 0.954 22 V CB 1.796 33.054 31.823 -0.943 0.000 1.022 22 V HN 0.442 nan 8.190 nan 0.000 0.427 23 L N 4.663 125.766 121.223 -0.199 0.000 2.265 23 L HA 0.562 4.902 4.340 0.000 0.000 0.288 23 L C -0.259 176.553 176.870 -0.097 0.000 1.058 23 L CA -0.298 54.467 54.840 -0.125 0.000 0.809 23 L CB 0.687 42.695 42.059 -0.084 0.000 1.179 23 L HN 0.720 nan 8.230 nan 0.000 0.429 24 L N 5.236 126.391 121.223 -0.112 0.000 2.407 24 L HA 0.249 4.589 4.340 0.000 0.000 0.282 24 L C -0.172 176.659 176.870 -0.065 0.000 1.110 24 L CA 0.031 54.825 54.840 -0.078 0.000 0.863 24 L CB -0.016 41.916 42.059 -0.212 0.000 1.207 24 L HN 0.562 nan 8.230 nan 0.000 0.454 25 D N 2.192 122.587 120.400 -0.008 0.000 2.472 25 D HA 0.090 4.730 4.640 0.000 0.000 0.234 25 D C 1.247 177.539 176.300 -0.012 0.000 1.088 25 D CA -0.323 53.669 54.000 -0.014 0.000 0.882 25 D CB 1.395 42.196 40.800 0.002 0.000 1.037 25 D HN 0.570 nan 8.370 nan 0.000 0.520 26 T N -0.234 114.306 114.554 -0.023 0.000 3.163 26 T HA 0.067 4.417 4.350 0.000 0.000 0.260 26 T C 1.378 176.070 174.700 -0.013 0.000 1.156 26 T CA 0.244 62.333 62.100 -0.018 0.000 1.072 26 T CB 0.145 69.002 68.868 -0.018 0.000 0.937 26 T HN 0.285 nan 8.240 nan 0.000 0.528 27 G N 0.055 108.847 108.800 -0.014 0.000 3.453 27 G HA2 0.594 4.554 3.960 0.000 0.000 0.263 27 G HA3 0.594 4.554 3.960 0.000 0.000 0.263 27 G C 0.147 175.039 174.900 -0.014 0.000 1.060 27 G CA -0.060 45.032 45.100 -0.015 0.000 0.793 27 G HN 0.756 nan 8.290 nan 0.000 0.532 28 A N 0.283 123.098 122.820 -0.008 0.000 2.335 28 A HA 0.574 4.894 4.320 0.000 0.000 0.304 28 A C 0.338 177.920 177.584 -0.004 0.000 1.118 28 A CA -0.519 51.515 52.037 -0.005 0.000 0.757 28 A CB 1.190 20.194 19.000 0.006 0.000 1.188 28 A HN 0.009 nan 8.150 nan 0.000 0.460 29 D N 0.846 121.243 120.400 -0.006 0.000 2.224 29 D HA -0.001 4.639 4.640 0.000 0.000 0.205 29 D C -0.175 176.121 176.300 -0.006 0.000 0.965 29 D CA 1.392 55.389 54.000 -0.006 0.000 0.852 29 D CB 0.345 41.142 40.800 -0.004 0.000 0.947 29 D HN 0.596 nan 8.370 nan 0.000 0.494 30 D N -0.554 119.846 120.400 -0.000 0.000 2.477 30 D HA 0.322 4.962 4.640 0.000 0.000 0.234 30 D C -0.593 175.718 176.300 0.018 0.000 1.048 30 D CA -0.465 53.537 54.000 0.004 0.000 0.959 30 D CB 1.921 42.727 40.800 0.010 0.000 1.408 30 D HN -0.308 nan 8.370 nan 0.000 0.496 31 S N 0.430 116.142 115.700 0.019 0.000 2.451 31 S HA 0.630 5.101 4.470 0.000 0.000 0.301 31 S C -0.175 174.478 174.600 0.089 0.000 1.116 31 S CA -0.666 57.574 58.200 0.067 0.000 1.093 31 S CB 0.803 64.006 63.200 0.005 0.000 1.017 31 S HN 0.394 nan 8.310 nan 0.000 0.482 32 I N 3.489 124.127 120.570 0.113 0.000 2.569 32 I HA 0.693 4.864 4.170 0.000 0.000 0.290 32 I C -1.367 174.805 176.117 0.092 0.000 1.088 32 I CA -0.581 60.773 61.300 0.090 0.000 1.047 32 I CB 1.351 39.383 38.000 0.055 0.000 1.237 32 I HN 0.430 nan 8.210 nan 0.000 0.421 33 V N 6.917 126.881 119.914 0.083 0.000 2.914 33 V HA 0.944 5.064 4.120 0.000 0.000 0.314 33 V C -0.291 175.817 176.094 0.024 0.000 1.084 33 V CA -0.205 62.126 62.300 0.052 0.000 0.963 33 V CB 2.012 33.878 31.823 0.073 0.000 1.025 33 V HN 0.905 nan 8.190 nan 0.000 0.432 34 A N 2.872 125.691 122.820 -0.002 0.000 2.384 34 A HA 0.777 5.097 4.320 0.000 0.000 0.312 34 A C 0.649 178.218 177.584 -0.024 0.000 1.113 34 A CA -0.138 51.892 52.037 -0.011 0.000 0.779 34 A CB 1.378 20.370 19.000 -0.014 0.000 1.307 34 A HN 2.342 nan 8.150 nan 0.000 0.436 35 G N -0.031 108.754 108.800 -0.025 0.000 2.371 35 G HA2 -0.018 3.942 3.960 0.000 0.000 0.299 35 G HA3 -0.018 3.942 3.960 0.000 0.000 0.299 35 G C -0.121 174.756 174.900 -0.039 0.000 1.014 35 G CA 1.055 46.136 45.100 -0.031 0.000 1.097 35 G HN 2.109 nan 8.290 nan 0.000 0.512 36 I N -3.703 116.838 120.570 -0.048 0.000 2.692 36 I HA 0.808 4.978 4.170 0.000 0.000 0.293 36 I C -0.728 175.335 176.117 -0.090 0.000 1.200 36 I CA -1.682 59.581 61.300 -0.062 0.000 1.036 36 I CB 2.220 40.183 38.000 -0.062 0.000 1.258 36 I HN -0.015 nan 8.210 nan 0.000 0.421 37 E N 4.522 124.670 120.200 -0.087 0.000 2.227 37 E HA 0.442 4.792 4.350 0.000 0.000 0.282 37 E C -0.459 176.026 176.600 -0.192 0.000 1.015 37 E CA -0.245 56.088 56.400 -0.112 0.000 0.823 37 E CB 1.604 31.267 29.700 -0.061 0.000 1.081 37 E HN 0.822 nan 8.360 nan 0.000 0.396 38 L N 3.141 124.143 121.223 -0.368 0.000 2.664 38 L HA 0.435 4.775 4.340 0.000 0.000 0.233 38 L C 0.879 177.527 176.870 -0.370 0.000 1.113 38 L CA 0.454 54.939 54.840 -0.592 0.000 0.896 38 L CB 0.013 41.242 42.059 -1.383 0.000 1.163 38 L HN 0.814 nan 8.230 nan 0.000 0.497 39 G N -0.005 108.731 108.800 -0.107 0.000 2.373 39 G HA2 -0.214 3.746 3.960 0.000 0.000 0.634 39 G HA3 -0.214 3.746 3.960 0.000 0.000 0.634 39 G C -0.269 174.860 174.900 0.383 0.000 1.267 39 G CA -0.300 44.880 45.100 0.133 0.000 1.008 39 G HN -0.031 nan 8.290 nan 0.000 0.497 40 N N 0.219 119.125 118.700 0.343 0.000 2.356 40 N HA 0.012 4.752 4.740 0.000 0.000 0.178 40 N C 0.983 176.683 175.510 0.316 0.000 1.075 40 N CA 0.266 53.538 53.050 0.369 0.000 0.889 40 N CB 0.061 38.657 38.487 0.181 0.000 0.999 40 N HN 0.436 nan 8.380 nan 0.000 0.464 41 N N 1.445 120.330 118.700 0.308 0.000 3.050 41 N HA -0.020 4.721 4.740 0.000 0.000 0.289 41 N C -1.099 174.429 175.510 0.031 0.000 1.209 41 N CA -0.109 53.012 53.050 0.117 0.000 1.154 41 N CB -0.723 37.840 38.487 0.126 0.000 1.444 41 N HN 0.197 nan 8.380 nan 0.000 0.529 42 Y N -1.857 118.326 120.300 -0.195 0.000 2.805 42 Y HA 0.768 5.318 4.550 -0.000 0.000 0.323 42 Y C -0.667 175.087 175.900 -0.244 0.000 1.279 42 Y CA -1.462 56.382 58.100 -0.426 0.000 1.103 42 Y CB 0.593 38.496 38.460 -0.929 0.000 1.324 42 Y HN -0.067 nan 8.280 nan 0.000 0.498 43 S N 1.635 117.278 115.700 -0.095 0.000 2.557 43 S HA 0.513 4.983 4.470 0.000 0.000 0.291 43 S C -3.095 171.556 174.600 0.085 0.000 1.116 43 S CA -1.337 56.827 58.200 -0.061 0.000 0.992 43 S CB 1.761 64.915 63.200 -0.078 0.000 1.028 43 S HN 0.385 nan 8.310 nan 0.000 0.484 44 P HA 0.290 nan 4.420 nan 0.000 0.267 44 P C -0.648 176.678 177.300 0.044 0.000 1.209 44 P CA -0.155 63.002 63.100 0.095 0.000 0.763 44 P CB 0.407 32.154 31.700 0.079 0.000 0.816 45 K N 3.013 123.441 120.400 0.045 0.000 2.435 45 K HA 0.572 4.892 4.320 0.000 0.000 0.251 45 K C -0.405 176.228 176.600 0.055 0.000 0.954 45 K CA -0.773 55.538 56.287 0.040 0.000 0.820 45 K CB 2.207 34.727 32.500 0.034 0.000 1.292 45 K HN 0.358 nan 8.250 nan 0.000 0.436 46 I N 1.777 122.388 120.570 0.068 0.000 2.406 46 I HA 0.351 4.521 4.170 0.000 0.000 0.290 46 I C -0.501 175.721 176.117 0.175 0.000 0.999 46 I CA -1.021 60.347 61.300 0.113 0.000 1.124 46 I CB 1.916 39.965 38.000 0.081 0.000 1.289 46 I HN 0.011 nan 8.210 nan 0.000 0.441 47 V N 4.755 124.787 119.914 0.196 0.000 2.769 47 V HA 0.756 4.876 4.120 0.000 0.000 0.312 47 V C 0.196 176.316 176.094 0.044 0.000 1.061 47 V CA -0.431 61.947 62.300 0.129 0.000 0.931 47 V CB 2.232 34.092 31.823 0.061 0.000 1.010 47 V HN 0.838 nan 8.190 nan 0.000 0.433 48 G N 1.377 110.094 108.800 -0.139 0.000 2.420 48 G HA2 0.760 4.720 3.960 0.000 0.000 0.331 48 G HA3 0.760 4.720 3.960 0.000 0.000 0.331 48 G C -0.383 174.350 174.900 -0.279 0.000 1.168 48 G CA -0.063 44.748 45.100 -0.481 0.000 0.936 48 G HN 1.126 nan 8.290 nan 0.000 0.479 49 G N -0.276 108.336 108.800 -0.314 0.000 2.949 49 G HA2 0.457 4.417 3.960 0.000 0.000 0.285 49 G HA3 0.457 4.417 3.960 0.000 0.000 0.285 49 G C 0.827 175.617 174.900 -0.183 0.000 1.395 49 G CA -0.701 44.288 45.100 -0.185 0.000 0.901 49 G HN 0.387 nan 8.290 nan 0.000 0.519 50 I N 0.786 121.286 120.570 -0.116 0.000 2.127 50 I HA -0.148 4.022 4.170 0.000 0.000 0.241 50 I C 2.915 178.975 176.117 -0.095 0.000 1.075 50 I CA 2.255 63.501 61.300 -0.090 0.000 1.334 50 I CB -1.528 36.435 38.000 -0.061 0.000 1.040 50 I HN 0.610 nan 8.210 nan 0.000 0.405 51 G N -0.412 108.335 108.800 -0.089 0.000 2.511 51 G HA2 0.133 4.093 3.960 0.000 0.000 0.216 51 G HA3 0.133 4.093 3.960 0.000 0.000 0.216 51 G C 0.851 175.700 174.900 -0.085 0.000 1.218 51 G CA 1.217 46.276 45.100 -0.069 0.000 0.788 51 G HN 0.667 nan 8.290 nan 0.000 0.560 52 G N -2.040 106.669 108.800 -0.152 0.000 2.335 52 G HA2 0.412 4.372 3.960 0.000 0.000 0.291 52 G HA3 0.412 4.372 3.960 0.000 0.000 0.291 52 G C -1.287 173.401 174.900 -0.353 0.000 1.261 52 G CA -0.956 44.028 45.100 -0.195 0.000 0.871 52 G HN 0.115 nan 8.290 nan 0.000 0.491 53 F N 0.556 120.506 119.950 0.000 0.000 2.380 53 F HA 0.757 5.284 4.527 0.000 0.000 0.325 53 F C 0.978 176.778 175.800 0.001 0.000 1.136 53 F CA 0.047 58.047 58.000 0.001 0.000 1.171 53 F CB 1.453 40.453 39.000 0.001 0.000 1.230 53 F HN 0.541 nan 8.300 nan 0.000 0.554 54 I N -0.059 120.629 120.570 0.198 0.000 2.841 54 I HA 0.414 4.584 4.170 0.000 0.000 0.298 54 I C -1.600 174.584 176.117 0.112 0.000 1.304 54 I CA -0.992 60.376 61.300 0.114 0.000 1.019 54 I CB 2.396 40.425 38.000 0.050 0.000 1.282 54 I HN 0.618 nan 8.210 nan 0.000 0.432 55 N N 3.579 122.325 118.700 0.078 0.000 2.430 55 N HA 0.555 5.295 4.740 0.000 0.000 0.292 55 N C -0.698 174.837 175.510 0.043 0.000 1.051 55 N CA -0.348 52.739 53.050 0.063 0.000 0.917 55 N CB 2.104 40.622 38.487 0.051 0.000 1.164 55 N HN 0.858 nan 8.380 nan 0.000 0.484 56 T N -1.329 113.250 114.554 0.041 0.000 2.926 56 T HA 0.502 4.852 4.350 0.000 0.000 0.289 56 T C -0.532 174.173 174.700 0.008 0.000 1.054 56 T CA -0.928 61.187 62.100 0.025 0.000 1.015 56 T CB 1.812 70.702 68.868 0.038 0.000 1.167 56 T HN 0.395 nan 8.240 nan 0.000 0.526 57 K N 0.890 121.266 120.400 -0.040 0.000 2.274 57 K HA 0.392 4.712 4.320 0.000 0.000 0.262 57 K C -0.583 175.926 176.600 -0.152 0.000 0.961 57 K CA -0.504 55.690 56.287 -0.155 0.000 0.833 57 K CB 1.613 33.785 32.500 -0.547 0.000 1.102 57 K HN 0.616 nan 8.250 nan 0.000 0.436 58 E N 3.890 124.004 120.200 -0.144 0.000 2.055 58 E HA 0.139 4.489 4.350 0.000 0.000 0.274 58 E C -1.167 175.280 176.600 -0.255 0.000 0.949 58 E CA -0.588 55.737 56.400 -0.124 0.000 0.775 58 E CB 0.559 30.243 29.700 -0.026 0.000 1.097 58 E HN 0.433 nan 8.360 nan 0.000 0.404 59 Y N 2.799 123.151 120.300 0.087 0.000 2.323 59 Y HA 0.329 4.879 4.550 0.000 0.000 0.331 59 Y C 0.538 176.465 175.900 0.044 0.000 1.092 59 Y CA -0.489 57.658 58.100 0.077 0.000 1.150 59 Y CB 1.276 39.775 38.460 0.064 0.000 1.200 59 Y HN 0.302 nan 8.280 nan 0.000 0.472 60 K N 1.781 122.282 120.400 0.168 0.000 2.208 60 K HA 0.355 4.675 4.320 0.000 0.000 0.247 60 K C -0.363 176.290 176.600 0.089 0.000 0.953 60 K CA -0.670 55.673 56.287 0.093 0.000 0.837 60 K CB 0.866 33.398 32.500 0.054 0.000 1.131 60 K HN 0.707 nan 8.250 nan 0.000 0.431 61 N N -0.091 118.640 118.700 0.052 0.000 2.735 61 N HA -0.156 4.584 4.740 0.000 0.000 0.248 61 N C -0.998 174.538 175.510 0.044 0.000 1.083 61 N CA 0.639 53.712 53.050 0.038 0.000 0.703 61 N CB -1.693 36.814 38.487 0.034 0.000 1.005 61 N HN 0.174 nan 8.380 nan 0.000 0.550 62 V N 0.326 120.267 119.914 0.045 0.000 2.508 62 V HA 0.090 4.210 4.120 0.000 0.000 0.281 62 V C 1.053 177.160 176.094 0.021 0.000 1.041 62 V CA -0.285 62.037 62.300 0.037 0.000 1.016 62 V CB 1.069 32.919 31.823 0.045 0.000 0.984 62 V HN 0.115 nan 8.190 nan 0.000 0.478 63 E N 4.476 124.691 120.200 0.026 0.000 2.265 63 E HA 0.365 4.716 4.350 0.000 0.000 0.272 63 E C -0.561 176.069 176.600 0.049 0.000 1.067 63 E CA 0.329 56.747 56.400 0.029 0.000 0.900 63 E CB 0.447 30.165 29.700 0.029 0.000 1.017 63 E HN 0.554 nan 8.360 nan 0.000 0.431 64 I N 3.160 123.759 120.570 0.048 0.000 2.530 64 I HA 0.305 4.475 4.170 0.000 0.000 0.297 64 I C -0.432 175.748 176.117 0.105 0.000 1.011 64 I CA -0.802 60.552 61.300 0.090 0.000 1.107 64 I CB 1.947 39.973 38.000 0.043 0.000 1.285 64 I HN 0.371 nan 8.210 nan 0.000 0.436 65 E N 5.128 125.429 120.200 0.169 0.000 2.216 65 E HA 0.623 4.973 4.350 0.000 0.000 0.260 65 E C -1.312 175.427 176.600 0.232 0.000 0.880 65 E CA -0.523 55.977 56.400 0.166 0.000 0.765 65 E CB 3.001 32.781 29.700 0.133 0.000 1.174 65 E HN 0.266 nan 8.360 nan 0.000 0.417 66 V N 4.739 124.768 119.914 0.193 0.000 2.932 66 V HA 0.268 4.388 4.120 0.000 0.000 0.307 66 V C -1.082 175.109 176.094 0.161 0.000 1.147 66 V CA -0.887 61.537 62.300 0.207 0.000 0.951 66 V CB 1.733 33.736 31.823 0.299 0.000 1.031 66 V HN 0.672 nan 8.190 nan 0.000 0.426 67 L N 5.498 126.815 121.223 0.155 0.000 3.677 67 L HA -0.162 4.178 4.340 0.000 0.000 0.464 67 L C 0.980 177.915 176.870 0.109 0.000 1.278 67 L CA 1.779 56.703 54.840 0.141 0.000 0.806 67 L CB -2.420 39.733 42.059 0.158 0.000 1.610 67 L HN 1.307 nan 8.230 nan 0.000 0.867 68 N N -0.760 117.998 118.700 0.096 0.000 2.714 68 N HA -0.244 4.497 4.740 0.000 0.000 0.250 68 N C 0.261 175.806 175.510 0.059 0.000 1.117 68 N CA 1.706 54.796 53.050 0.067 0.000 0.719 68 N CB -0.102 38.417 38.487 0.053 0.000 1.081 68 N HN 0.652 nan 8.380 nan 0.000 0.557 69 K N 0.289 120.732 120.400 0.072 0.000 2.464 69 K HA 0.408 4.728 4.320 0.000 0.000 0.253 69 K C -1.435 175.200 176.600 0.059 0.000 0.933 69 K CA -0.852 55.470 56.287 0.059 0.000 0.801 69 K CB 1.186 33.723 32.500 0.062 0.000 1.271 69 K HN -0.035 nan 8.250 nan 0.000 0.430 70 K N 2.724 123.148 120.400 0.039 0.000 2.263 70 K HA 0.362 4.682 4.320 0.000 0.000 0.272 70 K C -1.064 175.548 176.600 0.020 0.000 1.033 70 K CA -0.501 55.805 56.287 0.032 0.000 0.884 70 K CB 1.180 33.692 32.500 0.020 0.000 1.107 70 K HN 0.403 nan 8.250 nan 0.000 0.460 71 V N 0.859 120.782 119.914 0.014 0.000 3.167 71 V HA 0.693 4.813 4.120 0.000 0.000 0.310 71 V C -0.869 175.217 176.094 -0.013 0.000 1.207 71 V CA -1.308 60.987 62.300 -0.008 0.000 1.059 71 V CB 2.184 33.988 31.823 -0.032 0.000 1.079 71 V HN 0.647 nan 8.190 nan 0.000 0.446 72 R N 0.524 121.010 120.500 -0.023 0.000 2.538 72 R HA 0.911 5.251 4.340 0.000 0.000 0.292 72 R C -0.600 175.679 176.300 -0.034 0.000 1.008 72 R CA -0.209 55.880 56.100 -0.019 0.000 0.896 72 R CB 2.109 32.407 30.300 -0.003 0.000 1.187 72 R HN 1.270 nan 8.270 nan 0.000 0.440 73 A N 1.189 123.984 122.820 -0.041 0.000 2.524 73 A HA 0.634 4.954 4.320 0.000 0.000 0.303 73 A C -0.992 176.581 177.584 -0.019 0.000 1.195 73 A CA -0.733 51.276 52.037 -0.047 0.000 0.651 73 A CB 1.565 20.506 19.000 -0.098 0.000 1.323 73 A HN 0.448 nan 8.150 nan 0.000 0.479 74 T N 1.790 116.334 114.554 -0.017 0.000 2.761 74 T HA 0.493 4.843 4.350 0.000 0.000 0.296 74 T C -0.251 174.461 174.700 0.020 0.000 0.934 74 T CA 0.215 62.327 62.100 0.020 0.000 1.091 74 T CB -0.004 68.874 68.868 0.017 0.000 0.896 74 T HN 0.353 nan 8.240 nan 0.000 0.515 75 I N 4.007 124.627 120.570 0.083 0.000 2.441 75 I HA 0.433 4.603 4.170 0.000 0.000 0.295 75 I C 0.215 176.433 176.117 0.169 0.000 0.994 75 I CA -0.897 60.466 61.300 0.104 0.000 1.144 75 I CB 1.628 39.693 38.000 0.109 0.000 1.314 75 I HN 0.597 nan 8.210 nan 0.000 0.445 76 M N 4.043 123.723 119.600 0.132 0.000 2.598 76 M HA 0.429 4.909 4.480 0.000 0.000 0.317 76 M C -0.049 176.340 176.300 0.148 0.000 1.201 76 M CA -0.499 54.882 55.300 0.135 0.000 0.971 76 M CB 2.005 34.650 32.600 0.076 0.000 1.657 76 M HN 0.401 nan 8.290 nan 0.000 0.470 77 T N 0.794 115.435 114.554 0.145 0.000 2.841 77 T HA 0.824 5.174 4.350 0.000 0.000 0.283 77 T C -0.465 174.263 174.700 0.047 0.000 1.000 77 T CA -0.395 61.770 62.100 0.108 0.000 0.977 77 T CB 1.693 70.667 68.868 0.178 0.000 0.979 77 T HN 0.921 nan 8.240 nan 0.000 0.446 78 G N 1.986 110.803 108.800 0.028 0.000 2.342 78 G HA2 0.363 4.323 3.960 0.000 0.000 0.297 78 G HA3 0.363 4.323 3.960 0.000 0.000 0.297 78 G C -1.876 173.028 174.900 0.006 0.000 1.313 78 G CA -0.875 44.234 45.100 0.014 0.000 0.830 78 G HN 0.567 nan 8.290 nan 0.000 0.506 79 D N 1.027 121.430 120.400 0.005 0.000 2.398 79 D HA 0.446 5.086 4.640 0.000 0.000 0.250 79 D C 0.010 176.308 176.300 -0.003 0.000 1.287 79 D CA 0.926 54.926 54.000 -0.000 0.000 0.992 79 D CB 0.971 41.772 40.800 0.002 0.000 1.071 79 D HN 0.383 nan 8.370 nan 0.000 0.514 80 T N 1.577 116.127 114.554 -0.007 0.000 2.841 80 T HA 0.321 4.671 4.350 0.000 0.000 0.285 80 T C -1.638 173.050 174.700 -0.019 0.000 0.991 80 T CA -2.109 59.984 62.100 -0.011 0.000 0.966 80 T CB 1.299 70.164 68.868 -0.006 0.000 0.962 80 T HN -0.001 nan 8.240 nan 0.000 0.438 81 P HA 0.119 nan 4.420 nan 0.000 0.216 81 P C -0.036 177.243 177.300 -0.035 0.000 1.153 81 P CA 0.798 63.882 63.100 -0.028 0.000 0.848 81 P CB 0.137 31.820 31.700 -0.028 0.000 0.787 82 I N -0.514 120.033 120.570 -0.038 0.000 2.646 82 I HA 0.243 4.414 4.170 0.000 0.000 0.299 82 I C 0.086 176.174 176.117 -0.048 0.000 1.036 82 I CA -1.015 60.255 61.300 -0.049 0.000 1.074 82 I CB 1.281 39.249 38.000 -0.052 0.000 1.258 82 I HN -0.276 nan 8.210 nan 0.000 0.430 83 N N 4.930 123.589 118.700 -0.069 0.000 2.499 83 N HA 0.582 5.322 4.740 0.000 0.000 0.281 83 N C -0.772 174.697 175.510 -0.068 0.000 1.098 83 N CA -0.319 52.692 53.050 -0.064 0.000 0.979 83 N CB 1.375 39.796 38.487 -0.109 0.000 1.121 83 N HN 0.555 nan 8.380 nan 0.000 0.466 84 I N -1.642 118.937 120.570 0.015 0.000 2.498 84 I HA 0.532 4.702 4.170 0.000 0.000 0.290 84 I C -1.282 175.004 176.117 0.282 0.000 1.032 84 I CA -0.730 60.607 61.300 0.062 0.000 1.073 84 I CB 1.234 39.256 38.000 0.036 0.000 1.251 84 I HN 0.044 nan 8.210 nan 0.000 0.426 85 F N 5.229 125.156 119.950 -0.040 0.000 2.334 85 F HA 0.717 5.244 4.527 0.000 0.000 0.367 85 F C 0.963 176.739 175.800 -0.041 0.000 1.115 85 F CA -1.042 56.936 58.000 -0.037 0.000 1.116 85 F CB 1.119 40.093 39.000 -0.043 0.000 1.230 85 F HN 0.773 nan 8.300 nan 0.000 0.484 86 G N 3.206 112.066 108.800 0.099 0.000 2.525 86 G HA2 0.201 4.161 3.960 0.000 0.000 0.287 86 G HA3 0.201 4.161 3.960 0.000 0.000 0.287 86 G C 1.025 175.918 174.900 -0.011 0.000 1.350 86 G CA -0.589 44.529 45.100 0.029 0.000 1.039 86 G HN 0.569 nan 8.290 nan 0.000 0.513 87 R N 0.073 120.564 120.500 -0.015 0.000 2.241 87 R HA -0.111 4.229 4.340 0.000 0.000 0.224 87 R C 2.314 178.593 176.300 -0.035 0.000 1.101 87 R CA 1.231 57.318 56.100 -0.022 0.000 0.995 87 R CB -0.039 30.252 30.300 -0.015 0.000 0.870 87 R HN 0.683 nan 8.270 nan 0.000 0.463 88 N N 0.891 119.563 118.700 -0.047 0.000 2.171 88 N HA -0.149 4.591 4.740 0.000 0.000 0.184 88 N C 1.685 177.141 175.510 -0.089 0.000 1.021 88 N CA 1.327 54.342 53.050 -0.058 0.000 0.854 88 N CB -0.378 38.077 38.487 -0.054 0.000 0.994 88 N HN 0.206 nan 8.380 nan 0.000 0.426 89 I N 0.167 120.651 120.570 -0.145 0.000 2.233 89 I HA -0.153 4.017 4.170 0.000 0.000 0.243 89 I C 2.042 178.092 176.117 -0.112 0.000 1.093 89 I CA 0.410 61.587 61.300 -0.206 0.000 1.380 89 I CB -0.189 37.522 38.000 -0.482 0.000 1.067 89 I HN -0.013 nan 8.210 nan 0.000 0.413 90 L N 0.522 121.704 121.223 -0.069 0.000 2.021 90 L HA -0.267 4.073 4.340 0.000 0.000 0.215 90 L C 2.625 179.481 176.870 -0.022 0.000 1.074 90 L CA 2.135 56.958 54.840 -0.028 0.000 0.760 90 L CB -1.343 40.704 42.059 -0.019 0.000 0.889 90 L HN 0.227 nan 8.230 nan 0.000 0.433 91 T N -0.703 113.835 114.554 -0.027 0.000 2.684 91 T HA -0.233 4.117 4.350 0.000 0.000 0.267 91 T C 1.880 176.570 174.700 -0.017 0.000 1.036 91 T CA 1.449 63.538 62.100 -0.018 0.000 1.148 91 T CB -0.450 68.406 68.868 -0.020 0.000 0.863 91 T HN 0.458 nan 8.240 nan 0.000 0.436 92 A N 0.570 123.372 122.820 -0.030 0.000 2.070 92 A HA 0.025 4.345 4.320 0.000 0.000 0.220 92 A C 2.061 179.636 177.584 -0.014 0.000 1.159 92 A CA 1.049 53.070 52.037 -0.026 0.000 0.656 92 A CB -0.478 18.495 19.000 -0.044 0.000 0.800 92 A HN 0.361 nan 8.150 nan 0.000 0.453 93 L N -1.892 119.325 121.223 -0.009 0.000 2.477 93 L HA 0.271 4.611 4.340 0.000 0.000 0.220 93 L C 1.751 178.634 176.870 0.021 0.000 1.106 93 L CA 1.353 56.200 54.840 0.012 0.000 0.851 93 L CB -0.362 41.709 42.059 0.020 0.000 0.994 93 L HN 0.667 nan 8.230 nan 0.000 0.462 94 G N -1.247 107.561 108.800 0.014 0.000 2.157 94 G HA2 -0.266 3.694 3.960 0.000 0.000 0.239 94 G HA3 -0.266 3.694 3.960 0.000 0.000 0.239 94 G C 0.548 175.464 174.900 0.026 0.000 0.982 94 G CA 0.336 45.448 45.100 0.020 0.000 0.650 94 G HN 0.250 nan 8.290 nan 0.000 0.527 95 M N 0.804 120.418 119.600 0.023 0.000 2.198 95 M HA 0.515 4.995 4.480 0.000 0.000 0.315 95 M C 0.862 177.173 176.300 0.019 0.000 1.134 95 M CA 0.788 56.104 55.300 0.026 0.000 1.171 95 M CB 1.214 33.817 32.600 0.006 0.000 1.413 95 M HN 0.787 nan 8.290 nan 0.000 0.467 96 S N 1.140 116.856 115.700 0.026 0.000 2.550 96 S HA 0.561 5.031 4.470 0.000 0.000 0.270 96 S C -1.189 173.427 174.600 0.027 0.000 1.145 96 S CA -1.152 57.062 58.200 0.022 0.000 0.852 96 S CB 1.441 64.656 63.200 0.026 0.000 1.119 96 S HN 0.720 nan 8.310 nan 0.000 0.465 97 L N 2.563 123.798 121.223 0.020 0.000 2.276 97 L HA 0.510 4.850 4.340 0.000 0.000 0.286 97 L C -0.785 176.103 176.870 0.029 0.000 1.061 97 L CA -0.366 54.488 54.840 0.024 0.000 0.807 97 L CB 0.783 42.850 42.059 0.014 0.000 1.177 97 L HN 0.817 nan 8.230 nan 0.000 0.429 98 N N 3.208 121.931 118.700 0.039 0.000 2.292 98 N HA 0.743 5.483 4.740 0.000 0.000 0.303 98 N C -1.141 174.389 175.510 0.034 0.000 1.140 98 N CA -0.493 52.579 53.050 0.036 0.000 0.788 98 N CB 2.479 40.991 38.487 0.041 0.000 1.361 98 N HN 0.381 nan 8.380 nan 0.000 0.489 99 L N 0.000 121.240 121.223 0.028 0.000 2.949 99 L HA 0.000 4.340 4.340 0.000 0.000 0.249 99 L CA 0.000 54.855 54.840 0.026 0.000 0.813 99 L CB 0.000 42.072 42.059 0.022 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502