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 2mip_1_D 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 0.000 177.227 177.300 -0.122 0.000 1.155 1 P CA 0.000 63.038 63.100 -0.103 0.000 0.800 1 P CB 0.000 31.621 31.700 -0.132 0.000 0.726 2 Q N 0.882 120.518 119.800 -0.273 0.000 2.340 2 Q HA 0.728 5.066 4.340 -0.002 0.000 0.268 2 Q C -1.737 174.046 176.000 -0.362 0.000 1.031 2 Q CA -0.494 55.207 55.803 -0.169 0.000 0.804 2 Q CB 1.101 29.792 28.738 -0.078 0.000 1.286 2 Q HN 0.329 nan 8.270 nan 0.000 0.448 3 F N 2.245 122.216 119.950 0.035 0.000 2.403 3 F HA 0.355 4.882 4.527 -0.000 0.000 0.355 3 F C 0.372 176.194 175.800 0.037 0.000 1.119 3 F CA -0.626 57.397 58.000 0.038 0.000 1.007 3 F CB 1.874 40.888 39.000 0.024 0.000 1.194 3 F HN 0.566 nan 8.300 nan 0.000 0.443 4 S N 3.401 119.214 115.700 0.189 0.000 2.617 4 S HA 0.523 4.991 4.470 -0.002 0.000 0.269 4 S C -0.015 174.649 174.600 0.107 0.000 1.292 4 S CA -0.610 57.692 58.200 0.170 0.000 1.010 4 S CB 0.911 64.300 63.200 0.316 0.000 0.944 4 S HN 0.629 nan 8.310 nan 0.000 0.536 5 L N 1.506 122.639 121.223 -0.150 0.000 2.984 5 L HA 0.373 4.711 4.340 -0.002 0.000 0.246 5 L C 0.382 177.106 176.870 -0.244 0.000 1.268 5 L CA -0.245 54.505 54.840 -0.151 0.000 1.054 5 L CB -0.433 41.538 42.059 -0.146 0.000 1.393 5 L HN 0.780 nan 8.230 nan 0.000 0.532 6 W N -0.143 121.183 121.300 0.044 0.000 2.467 6 W HA 0.021 4.680 4.660 -0.002 0.000 0.275 6 W C 1.150 177.687 176.519 0.029 0.000 1.239 6 W CA 0.103 57.466 57.345 0.030 0.000 1.266 6 W CB 0.313 29.788 29.460 0.025 0.000 1.112 6 W HN -0.090 nan 8.180 nan 0.000 0.576 7 K N 0.522 121.087 120.400 0.275 0.000 2.208 7 K HA 0.316 4.634 4.320 -0.002 0.000 0.247 7 K C 0.094 176.758 176.600 0.106 0.000 0.953 7 K CA -1.118 55.271 56.287 0.169 0.000 0.837 7 K CB 0.826 33.422 32.500 0.160 0.000 1.131 7 K HN -0.163 nan 8.250 nan 0.000 0.431 8 R N 2.012 122.548 120.500 0.060 0.000 2.638 8 R HA 0.031 4.370 4.340 -0.002 0.000 0.268 8 R C -1.891 174.420 176.300 0.017 0.000 1.006 8 R CA -0.972 55.137 56.100 0.016 0.000 1.088 8 R CB -0.234 30.062 30.300 -0.007 0.000 0.950 8 R HN 0.296 nan 8.270 nan 0.000 0.419 9 P HA 0.142 nan 4.420 nan 0.000 0.241 9 P C -0.834 176.322 177.300 -0.239 0.000 1.780 9 P CA -0.141 62.868 63.100 -0.152 0.000 1.111 9 P CB 0.608 32.125 31.700 -0.305 0.000 1.852 10 V N 4.308 124.150 119.914 -0.120 0.000 2.435 10 V HA 0.451 4.570 4.120 -0.002 0.000 0.290 10 V C 0.680 176.723 176.094 -0.084 0.000 1.030 10 V CA -0.671 61.556 62.300 -0.123 0.000 0.881 10 V CB 2.060 33.838 31.823 -0.075 0.000 0.983 10 V HN 0.337 nan 8.190 nan 0.000 0.445 11 V N 1.725 121.557 119.914 -0.138 0.000 3.074 11 V HA 0.747 4.865 4.120 -0.002 0.000 0.314 11 V C -0.207 175.815 176.094 -0.121 0.000 1.117 11 V CA -0.656 61.602 62.300 -0.071 0.000 1.014 11 V CB 2.157 33.951 31.823 -0.049 0.000 1.057 11 V HN 0.704 nan 8.190 nan 0.000 0.438 12 T N 2.294 116.813 114.554 -0.060 0.000 2.749 12 T HA 0.801 5.150 4.350 -0.002 0.000 0.287 12 T C 0.023 174.687 174.700 -0.060 0.000 0.970 12 T CA 0.232 62.274 62.100 -0.095 0.000 0.980 12 T CB 1.019 69.862 68.868 -0.041 0.000 0.924 12 T HN 1.356 nan 8.240 nan 0.000 0.456 13 A N 2.988 125.718 122.820 -0.150 0.000 2.384 13 A HA 0.790 5.108 4.320 -0.002 0.000 0.312 13 A C -1.617 175.875 177.584 -0.153 0.000 1.113 13 A CA -0.788 51.239 52.037 -0.016 0.000 0.779 13 A CB 1.036 20.049 19.000 0.022 0.000 1.307 13 A HN 0.785 nan 8.150 nan 0.000 0.436 14 Y N 1.508 121.844 120.300 0.060 0.000 2.356 14 Y HA 0.394 4.942 4.550 -0.003 0.000 0.334 14 Y C -0.183 175.753 175.900 0.060 0.000 0.958 14 Y CA -0.759 57.366 58.100 0.042 0.000 1.196 14 Y CB 1.320 39.797 38.460 0.029 0.000 1.137 14 Y HN 0.363 nan 8.280 nan 0.000 0.485 15 I N 4.500 125.126 120.570 0.094 0.000 2.291 15 I HA 0.142 4.311 4.170 -0.002 0.000 0.292 15 I C 0.514 176.670 176.117 0.066 0.000 1.064 15 I CA -0.833 60.520 61.300 0.088 0.000 1.269 15 I CB 0.226 38.261 38.000 0.058 0.000 1.418 15 I HN 0.669 nan 8.210 nan 0.000 0.485 16 E N 5.003 125.245 120.200 0.069 0.000 2.660 16 E HA -0.276 4.072 4.350 -0.002 0.000 0.260 16 E C 1.246 177.890 176.600 0.073 0.000 1.122 16 E CA 1.060 57.487 56.400 0.046 0.000 0.755 16 E CB -1.410 28.289 29.700 -0.001 0.000 1.345 16 E HN 1.138 nan 8.360 nan 0.000 0.421 17 G N -0.441 108.447 108.800 0.146 0.000 2.213 17 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.236 17 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.236 17 G C 0.114 175.173 174.900 0.264 0.000 0.991 17 G CA 0.285 45.504 45.100 0.198 0.000 0.629 17 G HN 0.304 nan 8.290 nan 0.000 0.517 18 Q N 1.829 121.707 119.800 0.131 0.000 2.349 18 Q HA 0.434 4.773 4.340 -0.002 0.000 0.254 18 Q C -2.567 173.345 176.000 -0.147 0.000 0.980 18 Q CA -1.913 53.899 55.803 0.015 0.000 0.924 18 Q CB 1.781 30.507 28.738 -0.020 0.000 1.209 18 Q HN 0.244 nan 8.270 nan 0.000 0.445 19 P HA 0.028 nan 4.420 nan 0.000 0.276 19 P C -0.746 176.317 177.300 -0.394 0.000 1.235 19 P CA -0.098 62.556 63.100 -0.743 0.000 0.772 19 P CB 0.870 32.163 31.700 -0.679 0.000 0.871 20 V N -0.271 119.425 119.914 -0.362 0.000 3.102 20 V HA 0.668 4.787 4.120 -0.002 0.000 0.312 20 V C -0.499 175.443 176.094 -0.253 0.000 1.135 20 V CA -1.342 60.810 62.300 -0.247 0.000 1.022 20 V CB 2.183 33.887 31.823 -0.199 0.000 1.056 20 V HN 0.208 nan 8.190 nan 0.000 0.436 21 E N 1.302 121.377 120.200 -0.208 0.000 2.134 21 E HA 0.646 4.995 4.350 -0.002 0.000 0.278 21 E C -0.651 175.798 176.600 -0.253 0.000 0.959 21 E CA -0.308 55.974 56.400 -0.197 0.000 0.783 21 E CB 1.478 31.097 29.700 -0.135 0.000 1.095 21 E HN 1.151 nan 8.360 nan 0.000 0.399 22 V N 2.429 122.139 119.914 -0.340 0.000 2.735 22 V HA 0.654 4.773 4.120 -0.002 0.000 0.310 22 V C -0.916 174.980 176.094 -0.329 0.000 1.061 22 V CA -1.296 60.741 62.300 -0.438 0.000 0.913 22 V CB 1.540 32.795 31.823 -0.947 0.000 1.005 22 V HN 0.587 nan 8.190 nan 0.000 0.428 23 L N 4.716 125.796 121.223 -0.238 0.000 2.295 23 L HA 0.626 4.964 4.340 -0.002 0.000 0.285 23 L C -0.450 176.333 176.870 -0.145 0.000 1.035 23 L CA -0.293 54.443 54.840 -0.174 0.000 0.806 23 L CB 1.185 43.174 42.059 -0.116 0.000 1.214 23 L HN 0.736 nan 8.230 nan 0.000 0.426 24 L N 4.878 125.999 121.223 -0.170 0.000 2.407 24 L HA 0.309 4.648 4.340 -0.002 0.000 0.282 24 L C -0.495 176.329 176.870 -0.076 0.000 1.110 24 L CA -0.017 54.754 54.840 -0.114 0.000 0.863 24 L CB 0.109 42.029 42.059 -0.232 0.000 1.207 24 L HN 0.636 nan 8.230 nan 0.000 0.454 25 D N 1.895 122.281 120.400 -0.024 0.000 2.481 25 D HA 0.142 4.780 4.640 -0.002 0.000 0.246 25 D C 1.077 177.367 176.300 -0.017 0.000 1.109 25 D CA -0.494 53.489 54.000 -0.028 0.000 0.845 25 D CB 1.735 42.521 40.800 -0.024 0.000 1.160 25 D HN 0.543 nan 8.370 nan 0.000 0.534 26 T N 0.077 114.616 114.554 -0.025 0.000 3.055 26 T HA 0.084 4.432 4.350 -0.002 0.000 0.265 26 T C 1.627 176.316 174.700 -0.019 0.000 1.111 26 T CA 0.574 62.663 62.100 -0.020 0.000 1.118 26 T CB 0.081 68.936 68.868 -0.021 0.000 0.909 26 T HN 0.340 nan 8.240 nan 0.000 0.501 27 G N 0.571 109.357 108.800 -0.023 0.000 3.042 27 G HA2 0.518 4.477 3.960 -0.002 0.000 0.212 27 G HA3 0.518 4.477 3.960 -0.002 0.000 0.212 27 G C 0.411 175.296 174.900 -0.025 0.000 1.166 27 G CA 0.013 45.098 45.100 -0.026 0.000 0.767 27 G HN 0.784 nan 8.290 nan 0.000 0.546 28 A N 0.411 123.220 122.820 -0.018 0.000 2.271 28 A HA 0.534 4.853 4.320 -0.002 0.000 0.317 28 A C 0.633 178.211 177.584 -0.009 0.000 1.245 28 A CA -0.514 51.515 52.037 -0.014 0.000 0.857 28 A CB 0.876 19.874 19.000 -0.003 0.000 1.175 28 A HN 0.060 nan 8.150 nan 0.000 0.512 29 D N 1.035 121.428 120.400 -0.011 0.000 2.149 29 D HA -0.042 4.597 4.640 -0.002 0.000 0.201 29 D C -0.009 176.288 176.300 -0.006 0.000 0.972 29 D CA 1.380 55.375 54.000 -0.007 0.000 0.835 29 D CB 0.371 41.169 40.800 -0.004 0.000 0.966 29 D HN 0.611 nan 8.370 nan 0.000 0.476 30 D N -0.336 120.064 120.400 -0.001 0.000 2.467 30 D HA 0.352 4.990 4.640 -0.002 0.000 0.245 30 D C -0.531 175.778 176.300 0.016 0.000 1.038 30 D CA -0.370 53.632 54.000 0.004 0.000 1.038 30 D CB 1.978 42.786 40.800 0.013 0.000 1.278 30 D HN -0.243 nan 8.370 nan 0.000 0.564 31 S N 0.337 116.051 115.700 0.023 0.000 2.473 31 S HA 0.606 5.075 4.470 -0.002 0.000 0.307 31 S C -0.233 174.417 174.600 0.083 0.000 1.094 31 S CA -0.696 57.544 58.200 0.068 0.000 1.070 31 S CB 1.275 64.492 63.200 0.029 0.000 1.019 31 S HN 0.408 nan 8.310 nan 0.000 0.480 32 I N 3.083 123.712 120.570 0.098 0.000 2.499 32 I HA 0.693 4.862 4.170 -0.002 0.000 0.288 32 I C -1.689 174.473 176.117 0.076 0.000 1.048 32 I CA -0.643 60.703 61.300 0.077 0.000 1.062 32 I CB 1.114 39.139 38.000 0.042 0.000 1.238 32 I HN 0.400 nan 8.210 nan 0.000 0.426 33 V N 6.616 126.573 119.914 0.071 0.000 2.735 33 V HA 0.861 4.979 4.120 -0.002 0.000 0.310 33 V C 0.092 176.193 176.094 0.012 0.000 1.061 33 V CA -0.456 61.867 62.300 0.037 0.000 0.913 33 V CB 1.624 33.482 31.823 0.059 0.000 1.005 33 V HN 0.871 nan 8.190 nan 0.000 0.428 34 A N 1.949 124.760 122.820 -0.014 0.000 2.322 34 A HA 0.820 5.138 4.320 -0.002 0.000 0.327 34 A C 1.003 178.567 177.584 -0.033 0.000 1.134 34 A CA -0.036 51.988 52.037 -0.020 0.000 0.831 34 A CB 1.127 20.113 19.000 -0.024 0.000 1.288 34 A HN 2.258 nan 8.150 nan 0.000 0.472 35 G N -0.655 108.125 108.800 -0.033 0.000 2.160 35 G HA2 -0.159 3.799 3.960 -0.002 0.000 0.251 35 G HA3 -0.159 3.799 3.960 -0.002 0.000 0.251 35 G C 0.065 174.938 174.900 -0.046 0.000 1.008 35 G CA 0.750 45.827 45.100 -0.038 0.000 0.724 35 G HN 1.948 nan 8.290 nan 0.000 0.514 36 I N -3.942 116.598 120.570 -0.049 0.000 2.569 36 I HA 0.841 5.009 4.170 -0.002 0.000 0.296 36 I C -0.615 175.452 176.117 -0.083 0.000 1.028 36 I CA -1.367 59.894 61.300 -0.064 0.000 1.082 36 I CB 2.248 40.207 38.000 -0.068 0.000 1.264 36 I HN -0.116 nan 8.210 nan 0.000 0.429 37 E N 4.644 124.790 120.200 -0.090 0.000 2.092 37 E HA 0.292 4.640 4.350 -0.002 0.000 0.271 37 E C -0.437 176.052 176.600 -0.184 0.000 0.919 37 E CA -0.469 55.866 56.400 -0.107 0.000 0.760 37 E CB 1.860 31.525 29.700 -0.058 0.000 1.106 37 E HN 0.682 nan 8.360 nan 0.000 0.408 38 L N 2.923 123.934 121.223 -0.352 0.000 2.640 38 L HA 0.297 4.635 4.340 -0.002 0.000 0.230 38 L C 1.007 177.614 176.870 -0.438 0.000 1.123 38 L CA 0.852 55.317 54.840 -0.626 0.000 0.900 38 L CB -0.273 40.928 42.059 -1.429 0.000 1.146 38 L HN 0.781 nan 8.230 nan 0.000 0.484 39 G N -0.064 108.674 108.800 -0.103 0.000 2.409 39 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.421 39 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.421 39 G C 0.269 175.396 174.900 0.378 0.000 1.259 39 G CA 0.031 45.212 45.100 0.136 0.000 1.011 39 G HN 0.080 nan 8.290 nan 0.000 0.497 40 N N -0.306 118.592 118.700 0.329 0.000 2.405 40 N HA 0.017 4.755 4.740 -0.002 0.000 0.175 40 N C 1.266 176.961 175.510 0.307 0.000 1.051 40 N CA 0.931 54.184 53.050 0.338 0.000 0.899 40 N CB 0.033 38.623 38.487 0.173 0.000 1.000 40 N HN 0.487 nan 8.380 nan 0.000 0.451 41 N N 0.415 119.294 118.700 0.299 0.000 3.210 41 N HA 0.021 4.759 4.740 -0.002 0.000 0.314 41 N C -1.297 174.254 175.510 0.068 0.000 1.291 41 N CA -0.226 52.917 53.050 0.154 0.000 1.202 41 N CB -0.119 38.483 38.487 0.191 0.000 1.475 41 N HN 0.301 nan 8.380 nan 0.000 0.554 42 Y N -2.317 117.854 120.300 -0.215 0.000 2.633 42 Y HA 0.720 5.269 4.550 -0.002 0.000 0.339 42 Y C -0.710 175.041 175.900 -0.249 0.000 1.045 42 Y CA -1.499 56.309 58.100 -0.487 0.000 1.098 42 Y CB 0.738 38.644 38.460 -0.924 0.000 1.296 42 Y HN -0.147 nan 8.280 nan 0.000 0.494 43 S N 1.890 117.460 115.700 -0.216 0.000 2.503 43 S HA 0.613 5.082 4.470 -0.002 0.000 0.301 43 S C -3.072 171.540 174.600 0.020 0.000 1.087 43 S CA -1.628 56.466 58.200 -0.176 0.000 1.042 43 S CB 1.572 64.706 63.200 -0.109 0.000 1.043 43 S HN 0.524 nan 8.310 nan 0.000 0.489 44 P HA 0.570 nan 4.420 nan 0.000 0.275 44 P C -0.755 176.574 177.300 0.049 0.000 1.227 44 P CA -0.479 62.681 63.100 0.100 0.000 0.781 44 P CB 0.519 32.266 31.700 0.077 0.000 0.906 45 K N 1.306 121.742 120.400 0.059 0.000 2.495 45 K HA 0.705 5.023 4.320 -0.002 0.000 0.268 45 K C -0.756 175.887 176.600 0.072 0.000 1.008 45 K CA -0.837 55.482 56.287 0.053 0.000 0.882 45 K CB 1.622 34.151 32.500 0.048 0.000 1.443 45 K HN 0.528 nan 8.250 nan 0.000 0.447 46 I N -1.508 119.120 120.570 0.096 0.000 2.545 46 I HA 0.730 4.899 4.170 -0.002 0.000 0.292 46 I C -1.140 175.110 176.117 0.222 0.000 1.040 46 I CA -1.011 60.387 61.300 0.164 0.000 1.068 46 I CB 1.978 40.085 38.000 0.178 0.000 1.251 46 I HN 0.129 nan 8.210 nan 0.000 0.424 47 V N 4.397 124.431 119.914 0.200 0.000 2.628 47 V HA 0.801 4.920 4.120 -0.002 0.000 0.306 47 V C 0.567 176.572 176.094 -0.148 0.000 1.045 47 V CA -0.386 61.960 62.300 0.077 0.000 0.905 47 V CB 1.753 33.581 31.823 0.009 0.000 0.997 47 V HN 0.985 nan 8.190 nan 0.000 0.436 48 G N 1.193 109.653 108.800 -0.566 0.000 2.416 48 G HA2 0.763 4.722 3.960 -0.002 0.000 0.329 48 G HA3 0.763 4.722 3.960 -0.002 0.000 0.329 48 G C -0.205 174.333 174.900 -0.605 0.000 1.173 48 G CA 0.046 44.277 45.100 -1.448 0.000 0.929 48 G HN 1.146 nan 8.290 nan 0.000 0.475 49 G N 0.143 108.657 108.800 -0.478 0.000 2.846 49 G HA2 0.496 4.454 3.960 -0.002 0.000 0.299 49 G HA3 0.496 4.454 3.960 -0.002 0.000 0.299 49 G C -0.725 174.057 174.900 -0.197 0.000 1.242 49 G CA -0.850 44.102 45.100 -0.246 0.000 0.800 49 G HN 0.572 nan 8.290 nan 0.000 0.538 50 I N 1.406 121.904 120.570 -0.120 0.000 2.696 50 I HA 0.352 4.521 4.170 -0.002 0.000 0.284 50 I C 1.758 177.832 176.117 -0.071 0.000 1.129 50 I CA 1.793 63.044 61.300 -0.081 0.000 1.410 50 I CB 0.544 38.510 38.000 -0.056 0.000 1.399 50 I HN 1.266 nan 8.210 nan 0.000 0.579 51 G N 4.125 112.897 108.800 -0.045 0.000 2.498 51 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.229 51 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.229 51 G C 0.520 175.410 174.900 -0.018 0.000 1.156 51 G CA 0.366 45.449 45.100 -0.027 0.000 0.680 51 G HN 1.511 nan 8.290 nan 0.000 0.512 52 G N -1.570 107.196 108.800 -0.057 0.000 2.350 52 G HA2 0.522 4.480 3.960 -0.002 0.000 0.276 52 G HA3 0.522 4.480 3.960 -0.002 0.000 0.276 52 G C -1.255 173.600 174.900 -0.074 0.000 1.313 52 G CA -0.166 44.939 45.100 0.009 0.000 0.903 52 G HN 0.893 nan 8.290 nan 0.000 0.490 53 F N 0.682 120.632 119.950 0.000 0.000 2.458 53 F HA 0.816 5.342 4.527 -0.002 0.000 0.330 53 F C 0.889 176.690 175.800 0.002 0.000 1.082 53 F CA -0.570 57.431 58.000 0.001 0.000 0.995 53 F CB 1.886 40.888 39.000 0.002 0.000 1.170 53 F HN 0.596 nan 8.300 nan 0.000 0.478 54 I N -0.907 119.766 120.570 0.173 0.000 3.042 54 I HA 0.614 4.782 4.170 -0.002 0.000 0.310 54 I C -1.315 174.868 176.117 0.109 0.000 1.117 54 I CA -1.145 60.218 61.300 0.104 0.000 1.003 54 I CB 2.247 40.273 38.000 0.043 0.000 1.228 54 I HN 0.381 nan 8.210 nan 0.000 0.443 55 N N 1.453 120.197 118.700 0.074 0.000 2.472 55 N HA 0.583 5.322 4.740 -0.002 0.000 0.277 55 N C -0.648 174.887 175.510 0.042 0.000 1.081 55 N CA -0.311 52.776 53.050 0.061 0.000 0.973 55 N CB 1.490 40.005 38.487 0.047 0.000 1.105 55 N HN 0.857 nan 8.380 nan 0.000 0.470 56 T N -1.510 113.069 114.554 0.042 0.000 2.907 56 T HA 0.508 4.857 4.350 -0.002 0.000 0.290 56 T C -0.681 174.024 174.700 0.009 0.000 1.066 56 T CA -1.068 61.047 62.100 0.024 0.000 1.012 56 T CB 1.496 70.385 68.868 0.036 0.000 1.184 56 T HN 0.175 nan 8.240 nan 0.000 0.522 57 K N 0.974 121.354 120.400 -0.034 0.000 2.274 57 K HA 0.394 4.712 4.320 -0.002 0.000 0.262 57 K C -0.626 175.916 176.600 -0.097 0.000 0.961 57 K CA -0.611 55.603 56.287 -0.121 0.000 0.833 57 K CB 2.026 34.232 32.500 -0.490 0.000 1.102 57 K HN 0.688 nan 8.250 nan 0.000 0.436 58 E N 3.500 123.641 120.200 -0.099 0.000 2.134 58 E HA 0.179 4.528 4.350 -0.002 0.000 0.278 58 E C -1.345 175.092 176.600 -0.272 0.000 0.959 58 E CA -0.585 55.754 56.400 -0.101 0.000 0.783 58 E CB 0.651 30.338 29.700 -0.021 0.000 1.095 58 E HN 0.378 nan 8.360 nan 0.000 0.399 59 Y N 2.734 123.084 120.300 0.084 0.000 2.377 59 Y HA 0.376 4.925 4.550 -0.002 0.000 0.339 59 Y C -0.084 175.840 175.900 0.040 0.000 1.011 59 Y CA -0.892 57.251 58.100 0.072 0.000 1.093 59 Y CB 1.631 40.128 38.460 0.062 0.000 1.201 59 Y HN 0.313 nan 8.280 nan 0.000 0.455 60 K N 1.395 121.896 120.400 0.167 0.000 2.164 60 K HA 0.342 4.661 4.320 -0.002 0.000 0.258 60 K C -0.300 176.353 176.600 0.088 0.000 0.951 60 K CA -0.861 55.481 56.287 0.091 0.000 0.844 60 K CB 0.932 33.462 32.500 0.050 0.000 1.099 60 K HN 0.652 nan 8.250 nan 0.000 0.435 61 N N 0.510 119.242 118.700 0.053 0.000 2.758 61 N HA -0.156 4.583 4.740 -0.002 0.000 0.248 61 N C -1.365 174.169 175.510 0.039 0.000 1.076 61 N CA 0.321 53.393 53.050 0.037 0.000 0.696 61 N CB -0.864 37.644 38.487 0.034 0.000 0.979 61 N HN 0.260 nan 8.380 nan 0.000 0.550 62 V N 0.864 120.801 119.914 0.038 0.000 2.546 62 V HA 0.244 4.363 4.120 -0.002 0.000 0.284 62 V C 0.872 176.975 176.094 0.014 0.000 1.050 62 V CA -0.394 61.922 62.300 0.028 0.000 0.981 62 V CB 1.468 33.308 31.823 0.028 0.000 0.990 62 V HN 0.436 nan 8.190 nan 0.000 0.474 63 E N 5.395 125.607 120.200 0.020 0.000 2.259 63 E HA 0.567 4.916 4.350 -0.002 0.000 0.281 63 E C -0.927 175.700 176.600 0.045 0.000 1.037 63 E CA -0.076 56.340 56.400 0.026 0.000 0.854 63 E CB 0.953 30.670 29.700 0.029 0.000 1.051 63 E HN 0.560 nan 8.360 nan 0.000 0.409 64 I N 2.680 123.279 120.570 0.049 0.000 2.608 64 I HA 0.373 4.541 4.170 -0.002 0.000 0.295 64 I C -0.519 175.666 176.117 0.114 0.000 1.049 64 I CA -1.010 60.346 61.300 0.094 0.000 1.063 64 I CB 2.228 40.251 38.000 0.037 0.000 1.248 64 I HN 0.631 nan 8.210 nan 0.000 0.424 65 E N 4.929 125.237 120.200 0.179 0.000 2.316 65 E HA 0.555 4.904 4.350 -0.002 0.000 0.254 65 E C -1.540 175.197 176.600 0.228 0.000 0.902 65 E CA -0.418 56.087 56.400 0.174 0.000 0.801 65 E CB 2.443 32.238 29.700 0.157 0.000 1.270 65 E HN 0.355 nan 8.360 nan 0.000 0.414 66 V N 1.103 121.132 119.914 0.192 0.000 3.114 66 V HA 0.371 4.489 4.120 -0.002 0.000 0.308 66 V C 0.695 176.879 176.094 0.150 0.000 1.168 66 V CA -1.296 61.121 62.300 0.195 0.000 1.015 66 V CB 1.635 33.617 31.823 0.265 0.000 1.050 66 V HN 0.793 nan 8.190 nan 0.000 0.433 67 L N 0.863 122.175 121.223 0.147 0.000 3.905 67 L HA -0.302 4.037 4.340 -0.002 0.000 0.437 67 L C 1.003 177.934 176.870 0.103 0.000 1.152 67 L CA 1.237 56.160 54.840 0.138 0.000 0.935 67 L CB -1.648 40.508 42.059 0.160 0.000 1.841 67 L HN 1.151 nan 8.230 nan 0.000 0.998 68 N N -1.924 116.831 118.700 0.092 0.000 2.850 68 N HA -0.152 4.587 4.740 -0.002 0.000 0.249 68 N C -0.316 175.228 175.510 0.057 0.000 1.060 68 N CA 1.463 54.553 53.050 0.066 0.000 0.825 68 N CB -0.061 38.458 38.487 0.054 0.000 1.132 68 N HN 0.362 nan 8.380 nan 0.000 0.564 69 K N 0.671 121.111 120.400 0.067 0.000 2.267 69 K HA 0.457 4.776 4.320 -0.002 0.000 0.246 69 K C -0.243 176.388 176.600 0.052 0.000 0.954 69 K CA -0.554 55.766 56.287 0.054 0.000 0.824 69 K CB 1.987 34.521 32.500 0.057 0.000 1.167 69 K HN 0.061 nan 8.250 nan 0.000 0.431 70 K N 1.605 122.026 120.400 0.036 0.000 2.358 70 K HA 0.456 4.775 4.320 -0.002 0.000 0.260 70 K C -1.225 175.388 176.600 0.022 0.000 0.956 70 K CA -0.592 55.715 56.287 0.035 0.000 0.834 70 K CB 1.400 33.916 32.500 0.027 0.000 1.102 70 K HN 0.289 nan 8.250 nan 0.000 0.431 71 V N 3.754 123.679 119.914 0.017 0.000 3.102 71 V HA 0.530 4.648 4.120 -0.002 0.000 0.312 71 V C -1.023 175.064 176.094 -0.011 0.000 1.135 71 V CA -0.992 61.305 62.300 -0.005 0.000 1.022 71 V CB 2.397 34.204 31.823 -0.026 0.000 1.056 71 V HN 0.741 nan 8.190 nan 0.000 0.436 72 R N 1.574 122.063 120.500 -0.018 0.000 2.337 72 R HA 0.779 5.118 4.340 -0.002 0.000 0.319 72 R C -0.599 175.682 176.300 -0.032 0.000 0.954 72 R CA -0.105 55.986 56.100 -0.015 0.000 0.840 72 R CB 1.613 31.911 30.300 -0.003 0.000 1.164 72 R HN 0.857 nan 8.270 nan 0.000 0.472 73 A N 1.654 124.445 122.820 -0.049 0.000 2.414 73 A HA 0.677 4.996 4.320 -0.002 0.000 0.278 73 A C -0.565 177.002 177.584 -0.028 0.000 1.228 73 A CA -0.606 51.392 52.037 -0.064 0.000 0.857 73 A CB 1.565 20.478 19.000 -0.146 0.000 1.389 73 A HN 0.453 nan 8.150 nan 0.000 0.452 74 T N 1.604 116.143 114.554 -0.025 0.000 2.767 74 T HA 0.557 4.905 4.350 -0.002 0.000 0.288 74 T C -0.510 174.198 174.700 0.014 0.000 0.963 74 T CA 0.161 62.270 62.100 0.015 0.000 1.019 74 T CB 0.117 68.993 68.868 0.014 0.000 0.923 74 T HN 0.350 nan 8.240 nan 0.000 0.468 75 I N 3.904 124.521 120.570 0.079 0.000 2.533 75 I HA 0.400 4.568 4.170 -0.002 0.000 0.290 75 I C -0.083 176.141 176.117 0.178 0.000 1.056 75 I CA -0.681 60.678 61.300 0.099 0.000 1.057 75 I CB 2.079 40.138 38.000 0.098 0.000 1.240 75 I HN 0.524 nan 8.210 nan 0.000 0.423 76 M N 4.325 124.008 119.600 0.137 0.000 2.613 76 M HA 0.498 4.977 4.480 -0.002 0.000 0.301 76 M C -0.002 176.389 176.300 0.152 0.000 1.205 76 M CA -0.616 54.771 55.300 0.146 0.000 0.950 76 M CB 2.204 34.852 32.600 0.080 0.000 1.585 76 M HN 0.606 nan 8.290 nan 0.000 0.490 77 T N -1.245 113.394 114.554 0.142 0.000 2.876 77 T HA 0.892 5.240 4.350 -0.002 0.000 0.289 77 T C -0.409 174.313 174.700 0.037 0.000 1.014 77 T CA -0.756 61.399 62.100 0.092 0.000 0.986 77 T CB 2.021 70.957 68.868 0.113 0.000 1.021 77 T HN 0.965 nan 8.240 nan 0.000 0.458 78 G N 0.435 109.246 108.800 0.019 0.000 2.559 78 G HA2 0.446 4.405 3.960 -0.002 0.000 0.291 78 G HA3 0.446 4.405 3.960 -0.002 0.000 0.291 78 G C -1.695 173.204 174.900 -0.001 0.000 1.424 78 G CA -0.788 44.315 45.100 0.006 0.000 0.786 78 G HN 0.651 nan 8.290 nan 0.000 0.485 79 D N 0.910 121.308 120.400 -0.004 0.000 2.498 79 D HA 0.369 5.007 4.640 -0.002 0.000 0.229 79 D C 0.089 176.384 176.300 -0.009 0.000 1.188 79 D CA 0.399 54.395 54.000 -0.007 0.000 1.028 79 D CB 0.385 41.182 40.800 -0.004 0.000 1.087 79 D HN 0.363 nan 8.370 nan 0.000 0.510 80 T N 1.954 116.501 114.554 -0.012 0.000 2.855 80 T HA 0.415 4.763 4.350 -0.002 0.000 0.281 80 T C -1.383 173.303 174.700 -0.023 0.000 1.007 80 T CA -1.831 60.259 62.100 -0.017 0.000 1.009 80 T CB 1.645 70.504 68.868 -0.015 0.000 0.983 80 T HN 0.046 nan 8.240 nan 0.000 0.455 81 P HA 0.149 nan 4.420 nan 0.000 0.218 81 P C -0.031 177.248 177.300 -0.034 0.000 1.148 81 P CA 1.033 64.117 63.100 -0.027 0.000 0.822 81 P CB 0.136 31.821 31.700 -0.026 0.000 0.784 82 I N -0.997 119.550 120.570 -0.038 0.000 2.619 82 I HA 0.206 4.375 4.170 -0.002 0.000 0.292 82 I C -0.402 175.684 176.117 -0.052 0.000 1.100 82 I CA -0.945 60.325 61.300 -0.050 0.000 1.043 82 I CB 2.368 40.337 38.000 -0.051 0.000 1.239 82 I HN -0.271 nan 8.210 nan 0.000 0.420 83 N N 5.969 124.625 118.700 -0.074 0.000 2.470 83 N HA 0.359 5.098 4.740 -0.002 0.000 0.268 83 N C -0.970 174.484 175.510 -0.094 0.000 1.136 83 N CA -0.329 52.671 53.050 -0.083 0.000 0.961 83 N CB 0.988 39.395 38.487 -0.134 0.000 1.067 83 N HN 0.279 nan 8.380 nan 0.000 0.468 84 I N 2.926 123.485 120.570 -0.019 0.000 2.433 84 I HA 0.332 4.501 4.170 -0.002 0.000 0.292 84 I C -0.755 175.502 176.117 0.232 0.000 1.001 84 I CA -0.489 60.834 61.300 0.037 0.000 1.119 84 I CB 0.989 39.010 38.000 0.035 0.000 1.289 84 I HN 0.386 nan 8.210 nan 0.000 0.438 85 F N 4.226 124.145 119.950 -0.052 0.000 2.325 85 F HA 0.598 5.123 4.527 -0.003 0.000 0.369 85 F C 0.812 176.584 175.800 -0.046 0.000 1.095 85 F CA -1.011 56.962 58.000 -0.045 0.000 1.082 85 F CB 1.313 40.281 39.000 -0.054 0.000 1.289 85 F HN 0.496 nan 8.300 nan 0.000 0.462 86 G N 3.330 112.188 108.800 0.096 0.000 2.568 86 G HA2 0.310 4.269 3.960 -0.002 0.000 0.293 86 G HA3 0.310 4.269 3.960 -0.002 0.000 0.293 86 G C 1.074 175.971 174.900 -0.005 0.000 1.347 86 G CA -0.617 44.503 45.100 0.032 0.000 1.039 86 G HN 0.524 nan 8.290 nan 0.000 0.523 87 R N -0.146 120.348 120.500 -0.010 0.000 2.112 87 R HA -0.251 4.088 4.340 -0.002 0.000 0.242 87 R C 2.509 178.788 176.300 -0.034 0.000 1.137 87 R CA 2.197 58.287 56.100 -0.018 0.000 0.944 87 R CB -0.797 29.496 30.300 -0.013 0.000 0.857 87 R HN 0.818 nan 8.270 nan 0.000 0.435 88 N N 0.490 119.165 118.700 -0.041 0.000 2.111 88 N HA -0.248 4.491 4.740 -0.002 0.000 0.197 88 N C 1.587 177.041 175.510 -0.093 0.000 1.011 88 N CA 2.052 55.068 53.050 -0.058 0.000 0.880 88 N CB -0.348 38.105 38.487 -0.056 0.000 1.031 88 N HN 0.297 nan 8.380 nan 0.000 0.444 89 I N -0.305 120.181 120.570 -0.141 0.000 2.731 89 I HA -0.029 4.139 4.170 -0.002 0.000 0.260 89 I C 1.955 177.999 176.117 -0.121 0.000 1.138 89 I CA 0.217 61.387 61.300 -0.216 0.000 1.461 89 I CB -0.115 37.572 38.000 -0.521 0.000 1.128 89 I HN 0.181 nan 8.210 nan 0.000 0.438 90 L N 0.162 121.348 121.223 -0.062 0.000 2.127 90 L HA -0.204 4.134 4.340 -0.002 0.000 0.211 90 L C 2.524 179.388 176.870 -0.010 0.000 1.089 90 L CA 1.403 56.235 54.840 -0.013 0.000 0.757 90 L CB -1.101 40.959 42.059 0.001 0.000 0.899 90 L HN 0.235 nan 8.230 nan 0.000 0.434 91 T N -0.269 114.272 114.554 -0.022 0.000 2.857 91 T HA -0.035 4.314 4.350 -0.002 0.000 0.266 91 T C 1.953 176.644 174.700 -0.016 0.000 1.048 91 T CA 1.201 63.292 62.100 -0.015 0.000 1.139 91 T CB 0.034 68.891 68.868 -0.019 0.000 0.874 91 T HN 0.440 nan 8.240 nan 0.000 0.455 92 A N 0.854 123.655 122.820 -0.032 0.000 1.969 92 A HA 0.087 4.406 4.320 -0.002 0.000 0.218 92 A C 2.201 179.776 177.584 -0.014 0.000 1.169 92 A CA 1.009 53.028 52.037 -0.030 0.000 0.635 92 A CB -0.594 18.374 19.000 -0.053 0.000 0.810 92 A HN 0.512 nan 8.150 nan 0.000 0.445 93 L N -1.677 119.542 121.223 -0.008 0.000 2.109 93 L HA 0.090 4.429 4.340 -0.002 0.000 0.207 93 L C 1.751 178.638 176.870 0.028 0.000 1.086 93 L CA 0.906 55.758 54.840 0.020 0.000 0.760 93 L CB -0.445 41.638 42.059 0.039 0.000 0.910 93 L HN 0.609 nan 8.230 nan 0.000 0.437 94 G N -0.112 108.701 108.800 0.021 0.000 2.141 94 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.195 94 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.195 94 G C 0.109 175.029 174.900 0.034 0.000 1.012 94 G CA -0.401 44.713 45.100 0.024 0.000 0.696 94 G HN 0.108 nan 8.290 nan 0.000 0.508 95 M N 1.453 121.075 119.600 0.037 0.000 2.235 95 M HA 0.492 4.971 4.480 -0.002 0.000 0.351 95 M C 0.627 176.948 176.300 0.034 0.000 1.178 95 M CA 0.137 55.465 55.300 0.047 0.000 1.143 95 M CB 1.362 33.991 32.600 0.048 0.000 1.530 95 M HN 0.526 nan 8.290 nan 0.000 0.461 96 S N 3.214 118.938 115.700 0.039 0.000 2.570 96 S HA 0.704 5.172 4.470 -0.002 0.000 0.286 96 S C -0.846 173.774 174.600 0.033 0.000 1.099 96 S CA -1.088 57.130 58.200 0.029 0.000 0.913 96 S CB 1.804 65.020 63.200 0.026 0.000 1.085 96 S HN 0.707 nan 8.310 nan 0.000 0.480 97 L N 2.568 123.804 121.223 0.021 0.000 2.264 97 L HA 0.491 4.830 4.340 -0.002 0.000 0.289 97 L C -0.382 176.497 176.870 0.017 0.000 1.044 97 L CA -0.432 54.419 54.840 0.019 0.000 0.807 97 L CB 0.799 42.861 42.059 0.005 0.000 1.192 97 L HN 0.729 nan 8.230 nan 0.000 0.425 98 N N 3.948 122.660 118.700 0.021 0.000 2.404 98 N HA 0.638 5.376 4.740 -0.002 0.000 0.297 98 N C -1.179 174.338 175.510 0.012 0.000 1.163 98 N CA -0.615 52.446 53.050 0.018 0.000 0.864 98 N CB 2.995 41.497 38.487 0.025 0.000 1.247 98 N HN 0.229 nan 8.380 nan 0.000 0.510 99 L N 0.000 121.229 121.223 0.011 0.000 2.949 99 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 99 L CA 0.000 54.845 54.840 0.008 0.000 0.813 99 L CB 0.000 42.061 42.059 0.003 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502