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 1ntk_1_G DATA FIRST_RESID 1 DATA SEQUENCE GRQFGHLTRV RHVITYSLSP FEQRAFPHYF SKGIPNVLRR TRACILRVAP DATA SEQUENCE PFVAFYLVYT WGTQEFEKSK RKNPAAYEN 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 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.886 174.900 -0.024 0.000 0.946 1 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 2 R N 0.651 121.127 120.500 -0.041 0.000 2.538 2 R HA 0.590 4.930 4.340 0.000 0.000 0.292 2 R C -0.913 175.337 176.300 -0.084 0.000 1.008 2 R CA -0.915 55.158 56.100 -0.045 0.000 0.896 2 R CB 2.007 32.272 30.300 -0.058 0.000 1.187 2 R HN 0.589 nan 8.270 nan 0.000 0.440 3 Q N 1.763 121.545 119.800 -0.031 0.000 2.241 3 Q HA 0.417 4.757 4.340 0.000 0.000 0.262 3 Q C -0.833 175.117 176.000 -0.083 0.000 1.014 3 Q CA -0.920 54.853 55.803 -0.049 0.000 0.885 3 Q CB 1.315 30.084 28.738 0.052 0.000 1.311 3 Q HN 0.377 nan 8.270 nan 0.000 0.461 4 F N 0.566 120.503 119.950 -0.021 0.000 2.518 4 F HA 0.290 4.817 4.527 0.000 0.000 0.359 4 F C 1.546 177.282 175.800 -0.106 0.000 1.118 4 F CA 1.938 59.912 58.000 -0.043 0.000 1.287 4 F CB 0.670 39.644 39.000 -0.043 0.000 1.132 4 F HN 0.872 nan 8.300 nan 0.000 0.587 5 G N 1.478 110.330 108.800 0.087 0.000 2.254 5 G HA2 -0.292 3.668 3.960 0.000 0.000 0.225 5 G HA3 -0.292 3.668 3.960 0.000 0.000 0.225 5 G C 0.406 175.185 174.900 -0.202 0.000 1.003 5 G CA 0.020 45.054 45.100 -0.110 0.000 0.622 5 G HN 0.791 nan 8.290 nan 0.000 0.507 6 H N 0.082 119.171 119.070 0.032 0.000 2.510 6 H HA 0.529 5.085 4.556 0.000 0.000 0.266 6 H C 2.017 177.337 175.328 -0.015 0.000 1.146 6 H CA -0.424 55.627 56.048 0.004 0.000 0.993 6 H CB 0.386 30.145 29.762 -0.004 0.000 1.727 6 H HN 0.316 nan 8.280 nan 0.000 0.590 7 L N -0.780 120.490 121.223 0.079 0.000 2.051 7 L HA 0.128 4.468 4.340 0.000 0.000 0.202 7 L C 1.025 177.911 176.870 0.027 0.000 1.097 7 L CA 0.945 55.798 54.840 0.023 0.000 0.762 7 L CB 0.253 42.301 42.059 -0.018 0.000 0.913 7 L HN 0.156 nan 8.230 nan 0.000 0.447 8 T N -1.989 112.583 114.554 0.031 0.000 2.711 8 T HA 0.291 4.641 4.350 0.000 0.000 0.302 8 T C -1.477 173.234 174.700 0.019 0.000 1.373 8 T CA -0.724 61.389 62.100 0.022 0.000 1.000 8 T CB 1.692 70.567 68.868 0.012 0.000 1.483 8 T HN 0.080 nan 8.240 nan 0.000 0.499 9 R N 1.715 122.220 120.500 0.008 0.000 2.229 9 R HA 0.683 5.023 4.340 0.000 0.000 0.328 9 R C -1.544 174.746 176.300 -0.017 0.000 1.009 9 R CA -0.378 55.719 56.100 -0.005 0.000 0.864 9 R CB 0.552 30.848 30.300 -0.006 0.000 1.085 9 R HN 0.400 nan 8.270 nan 0.000 0.453 10 V N 6.585 126.479 119.914 -0.034 0.000 2.483 10 V HA 0.276 4.396 4.120 0.000 0.000 0.297 10 V C 0.655 176.683 176.094 -0.110 0.000 1.027 10 V CA -0.876 61.395 62.300 -0.048 0.000 0.855 10 V CB 1.416 33.222 31.823 -0.029 0.000 0.995 10 V HN 0.921 nan 8.190 nan 0.000 0.424 11 R N 3.636 124.051 120.500 -0.142 0.000 1.730 11 R HA 0.165 4.505 4.340 0.000 0.000 0.133 11 R C 0.263 176.323 176.300 -0.401 0.000 0.773 11 R CA 0.523 56.408 56.100 -0.358 0.000 1.633 11 R CB -0.104 29.833 30.300 -0.605 0.000 0.594 11 R HN 0.726 nan 8.270 nan 0.000 0.666 12 H N 0.351 119.421 119.070 0.000 0.000 2.421 12 H HA 0.320 4.876 4.556 0.000 0.000 0.241 12 H C -0.791 174.534 175.328 -0.006 0.000 1.428 12 H CA -0.378 55.668 56.048 -0.003 0.000 1.136 12 H CB 0.552 30.315 29.762 0.001 0.000 1.612 12 H HN 0.090 nan 8.280 nan 0.000 0.537 13 V N 2.223 122.165 119.914 0.046 0.000 2.384 13 V HA 0.346 4.466 4.120 0.000 0.000 0.287 13 V C -0.191 175.888 176.094 -0.025 0.000 1.020 13 V CA -0.678 61.638 62.300 0.026 0.000 0.850 13 V CB 1.000 32.838 31.823 0.025 0.000 0.987 13 V HN 0.308 nan 8.190 nan 0.000 0.436 14 I N 5.616 126.161 120.570 -0.041 0.000 2.472 14 I HA 0.413 4.583 4.170 0.000 0.000 0.290 14 I C 0.134 176.125 176.117 -0.211 0.000 1.016 14 I CA -0.163 61.031 61.300 -0.176 0.000 1.348 14 I CB 1.708 39.571 38.000 -0.229 0.000 1.417 14 I HN 0.557 nan 8.210 nan 0.000 0.521 15 T N 5.196 119.561 114.554 -0.315 0.000 2.930 15 T HA 0.415 4.765 4.350 0.000 0.000 0.313 15 T C -0.781 173.755 174.700 -0.273 0.000 1.019 15 T CA -0.459 61.529 62.100 -0.187 0.000 1.004 15 T CB 0.279 69.097 68.868 -0.084 0.000 0.987 15 T HN 0.151 nan 8.240 nan 0.000 0.456 16 Y N 1.900 122.201 120.300 0.002 0.000 2.304 16 Y HA 0.594 5.144 4.550 0.000 0.000 0.328 16 Y C 1.103 177.003 175.900 -0.001 0.000 1.123 16 Y CA -0.708 57.393 58.100 0.001 0.000 1.218 16 Y CB 1.039 39.501 38.460 0.004 0.000 1.207 16 Y HN 0.615 nan 8.280 nan 0.000 0.495 17 S N 2.541 118.320 115.700 0.132 0.000 2.651 17 S HA 0.811 5.281 4.470 0.000 0.000 0.279 17 S C -1.566 173.071 174.600 0.062 0.000 1.148 17 S CA -1.011 57.233 58.200 0.074 0.000 0.837 17 S CB 2.138 65.357 63.200 0.032 0.000 1.138 17 S HN 0.617 nan 8.310 nan 0.000 0.478 18 L N 1.022 122.270 121.223 0.041 0.000 2.388 18 L HA 0.694 5.034 4.340 0.000 0.000 0.264 18 L C 0.069 176.958 176.870 0.032 0.000 0.998 18 L CA -0.432 54.430 54.840 0.037 0.000 0.817 18 L CB 2.255 44.333 42.059 0.032 0.000 1.338 18 L HN 0.913 nan 8.230 nan 0.000 0.414 19 S N 3.249 118.978 115.700 0.049 0.000 2.558 19 S HA 0.173 4.643 4.470 0.000 0.000 0.288 19 S C -1.758 172.883 174.600 0.068 0.000 1.318 19 S CA -0.702 57.547 58.200 0.082 0.000 1.056 19 S CB 0.839 64.107 63.200 0.114 0.000 0.853 19 S HN 0.532 nan 8.310 nan 0.000 0.505 20 P HA 0.038 nan 4.420 nan 0.000 0.221 20 P C 0.538 177.754 177.300 -0.140 0.000 1.150 20 P CA 0.996 64.039 63.100 -0.096 0.000 0.800 20 P CB -0.014 31.561 31.700 -0.209 0.000 0.787 21 F N -0.682 119.251 119.950 -0.029 0.000 2.811 21 F HA 0.063 4.590 4.527 0.000 0.000 0.301 21 F C 2.002 177.791 175.800 -0.020 0.000 1.151 21 F CA 0.790 58.776 58.000 -0.024 0.000 1.412 21 F CB -0.299 38.689 39.000 -0.019 0.000 1.113 21 F HN -0.050 nan 8.300 nan 0.000 0.579 22 E N -0.226 120.045 120.200 0.119 0.000 2.490 22 E HA 0.071 4.421 4.350 0.000 0.000 0.209 22 E C 0.482 177.097 176.600 0.024 0.000 0.971 22 E CA -0.077 56.365 56.400 0.070 0.000 0.988 22 E CB 0.428 30.166 29.700 0.064 0.000 1.029 22 E HN 0.483 nan 8.360 nan 0.000 0.496 23 Q N -0.907 118.890 119.800 -0.005 0.000 2.552 23 Q HA 0.531 4.871 4.340 0.000 0.000 0.289 23 Q C -0.629 175.334 176.000 -0.061 0.000 1.097 23 Q CA -1.133 54.652 55.803 -0.030 0.000 0.812 23 Q CB 1.358 30.076 28.738 -0.034 0.000 1.460 23 Q HN -0.161 nan 8.270 nan 0.000 0.452 24 R N -0.446 120.013 120.500 -0.068 0.000 2.457 24 R HA 0.460 4.800 4.340 0.000 0.000 0.284 24 R C 0.440 176.650 176.300 -0.150 0.000 1.024 24 R CA 0.309 56.360 56.100 -0.083 0.000 1.025 24 R CB 1.072 31.336 30.300 -0.059 0.000 1.063 24 R HN 0.836 nan 8.270 nan 0.000 0.493 25 A N 2.513 125.192 122.820 -0.236 0.000 2.123 25 A HA 0.069 4.389 4.320 0.000 0.000 0.214 25 A C 0.304 177.443 177.584 -0.740 0.000 1.152 25 A CA 0.734 52.463 52.037 -0.514 0.000 0.728 25 A CB 0.137 18.724 19.000 -0.687 0.000 0.814 25 A HN 0.610 nan 8.150 nan 0.000 0.464 26 F N -0.860 119.010 119.950 -0.133 0.000 2.564 26 F HA 0.308 4.835 4.527 0.000 0.000 0.329 26 F C -1.736 174.013 175.800 -0.085 0.000 1.458 26 F CA -1.840 56.081 58.000 -0.132 0.000 1.117 26 F CB 0.665 39.492 39.000 -0.290 0.000 1.383 26 F HN 0.001 nan 8.300 nan 0.000 0.571 27 P HA -0.226 nan 4.420 nan 0.000 0.208 27 P C -0.033 177.123 177.300 -0.239 0.000 0.999 27 P CA 1.887 64.926 63.100 -0.102 0.000 0.988 27 P CB 0.045 31.742 31.700 -0.004 0.000 0.745 28 H N -3.823 115.307 119.070 0.100 0.000 2.386 28 H HA 0.218 4.774 4.556 0.000 0.000 0.232 28 H C 0.632 176.011 175.328 0.084 0.000 1.416 28 H CA -0.367 55.736 56.048 0.092 0.000 1.285 28 H CB -0.519 29.280 29.762 0.062 0.000 1.625 28 H HN 0.107 nan 8.280 nan 0.000 0.521 29 Y N 0.447 120.731 120.300 -0.027 0.000 2.062 29 Y HA -0.417 4.133 4.550 0.000 0.000 0.276 29 Y C 0.893 176.612 175.900 -0.300 0.000 1.189 29 Y CA 1.906 59.861 58.100 -0.242 0.000 1.130 29 Y CB 0.000 38.132 38.460 -0.547 0.000 0.959 29 Y HN 0.426 nan 8.280 nan 0.000 0.499 30 F N -1.691 118.310 119.950 0.085 0.000 2.274 30 F HA -0.099 4.428 4.527 0.000 0.000 0.288 30 F C 2.463 178.266 175.800 0.006 0.000 1.069 30 F CA 0.640 58.630 58.000 -0.015 0.000 1.343 30 F CB -0.718 38.302 39.000 0.034 0.000 1.089 30 F HN -0.162 nan 8.300 nan 0.000 0.517 31 S N 0.680 116.526 115.700 0.243 0.000 2.378 31 S HA -0.294 4.176 4.470 0.000 0.000 0.229 31 S C 1.739 176.379 174.600 0.067 0.000 1.052 31 S CA 1.932 60.218 58.200 0.144 0.000 1.084 31 S CB -0.481 62.815 63.200 0.161 0.000 0.950 31 S HN 0.295 nan 8.310 nan 0.000 0.440 32 K N 0.500 120.940 120.400 0.067 0.000 2.334 32 K HA 0.222 4.542 4.320 0.000 0.000 0.195 32 K C 2.227 178.820 176.600 -0.011 0.000 1.045 32 K CA 0.432 56.730 56.287 0.019 0.000 1.004 32 K CB -0.261 32.258 32.500 0.032 0.000 0.837 32 K HN 0.348 nan 8.250 nan 0.000 0.510 33 G N 1.650 110.417 108.800 -0.055 0.000 2.524 33 G HA2 -0.237 3.723 3.960 0.000 0.000 0.215 33 G HA3 -0.237 3.723 3.960 0.000 0.000 0.215 33 G C 1.433 176.286 174.900 -0.080 0.000 1.239 33 G CA 0.909 45.920 45.100 -0.148 0.000 0.798 33 G HN 0.107 nan 8.290 nan 0.000 0.557 34 I N 1.868 122.422 120.570 -0.026 0.000 2.087 34 I HA -0.180 3.990 4.170 0.000 0.000 0.240 34 I C -0.022 176.094 176.117 -0.002 0.000 1.054 34 I CA 1.504 62.807 61.300 0.005 0.000 1.311 34 I CB -1.353 36.674 38.000 0.045 0.000 1.024 34 I HN 0.169 nan 8.210 nan 0.000 0.402 35 P HA -0.180 nan 4.420 nan 0.000 0.218 35 P C 1.182 178.478 177.300 -0.006 0.000 1.154 35 P CA 1.644 64.743 63.100 -0.002 0.000 0.872 35 P CB -0.154 31.544 31.700 -0.002 0.000 0.790 36 N N -0.860 117.833 118.700 -0.012 0.000 2.142 36 N HA -0.110 4.630 4.740 0.000 0.000 0.186 36 N C 1.809 177.313 175.510 -0.011 0.000 1.023 36 N CA 1.183 54.225 53.050 -0.012 0.000 0.852 36 N CB -1.170 37.307 38.487 -0.016 0.000 0.998 36 N HN 0.063 nan 8.380 nan 0.000 0.424 37 V N 1.057 120.961 119.914 -0.016 0.000 2.515 37 V HA -0.088 4.032 4.120 0.000 0.000 0.250 37 V C 2.011 178.103 176.094 -0.002 0.000 1.058 37 V CA 1.060 63.353 62.300 -0.010 0.000 1.064 37 V CB -0.399 31.415 31.823 -0.015 0.000 0.675 37 V HN 0.172 nan 8.190 nan 0.000 0.461 38 L N -0.027 121.195 121.223 -0.002 0.000 1.994 38 L HA -0.164 4.176 4.340 0.000 0.000 0.208 38 L C 2.959 179.830 176.870 0.002 0.000 1.071 38 L CA 2.469 57.310 54.840 0.001 0.000 0.745 38 L CB -0.833 41.227 42.059 0.001 0.000 0.892 38 L HN 0.319 nan 8.230 nan 0.000 0.431 39 R N 0.529 121.029 120.500 0.000 0.000 2.103 39 R HA -0.205 4.135 4.340 0.000 0.000 0.242 39 R C 2.451 178.753 176.300 0.004 0.000 1.142 39 R CA 1.802 57.903 56.100 0.001 0.000 0.960 39 R CB -0.077 30.223 30.300 -0.000 0.000 0.858 39 R HN 0.343 nan 8.270 nan 0.000 0.439 40 R N -0.989 119.513 120.500 0.003 0.000 2.090 40 R HA -0.006 4.334 4.340 0.000 0.000 0.228 40 R C 2.276 178.582 176.300 0.010 0.000 1.110 40 R CA 1.709 57.812 56.100 0.006 0.000 0.973 40 R CB -0.278 30.026 30.300 0.005 0.000 0.869 40 R HN 0.239 nan 8.270 nan 0.000 0.440 41 T N 0.905 115.465 114.554 0.009 0.000 2.737 41 T HA -0.155 4.195 4.350 0.000 0.000 0.265 41 T C 1.784 176.493 174.700 0.014 0.000 1.038 41 T CA 1.211 63.319 62.100 0.013 0.000 1.144 41 T CB -0.180 68.694 68.868 0.010 0.000 0.866 41 T HN 0.250 nan 8.240 nan 0.000 0.434 42 R N 1.138 121.644 120.500 0.010 0.000 2.080 42 R HA -0.090 4.250 4.340 0.000 0.000 0.236 42 R C 2.622 178.929 176.300 0.011 0.000 1.137 42 R CA 1.574 57.680 56.100 0.009 0.000 0.943 42 R CB -0.591 29.712 30.300 0.006 0.000 0.846 42 R HN 0.380 nan 8.270 nan 0.000 0.431 43 A N 0.053 122.879 122.820 0.010 0.000 2.084 43 A HA -0.205 4.115 4.320 0.000 0.000 0.221 43 A C 2.263 179.855 177.584 0.013 0.000 1.161 43 A CA 1.642 53.685 52.037 0.010 0.000 0.653 43 A CB -0.692 18.313 19.000 0.009 0.000 0.802 43 A HN 0.768 nan 8.150 nan 0.000 0.457 44 C N -2.703 116.608 119.300 0.017 0.000 3.724 44 C HA 0.464 4.924 4.460 0.000 0.000 0.327 44 C C 2.087 177.095 174.990 0.030 0.000 1.490 44 C CA 0.103 59.135 59.018 0.023 0.000 1.825 44 C CB -1.265 26.491 27.740 0.026 0.000 2.613 44 C HN 0.488 nan 8.230 nan 0.000 0.692 45 I N 2.363 122.951 120.570 0.029 0.000 2.087 45 I HA -0.269 3.901 4.170 0.000 0.000 0.240 45 I C 2.535 178.674 176.117 0.038 0.000 1.054 45 I CA 2.032 63.353 61.300 0.037 0.000 1.311 45 I CB -0.768 37.249 38.000 0.028 0.000 1.024 45 I HN 0.245 nan 8.210 nan 0.000 0.402 46 L N 0.661 121.899 121.223 0.025 0.000 2.351 46 L HA -0.172 4.168 4.340 0.000 0.000 0.220 46 L C 2.687 179.566 176.870 0.014 0.000 1.127 46 L CA 1.113 55.964 54.840 0.018 0.000 0.786 46 L CB -0.571 41.495 42.059 0.011 0.000 0.914 46 L HN 0.397 nan 8.230 nan 0.000 0.443 47 R N -1.656 118.854 120.500 0.018 0.000 2.225 47 R HA 0.121 4.461 4.340 0.000 0.000 0.194 47 R C 1.870 178.177 176.300 0.011 0.000 0.957 47 R CA 0.517 56.621 56.100 0.007 0.000 1.042 47 R CB -0.290 30.013 30.300 0.005 0.000 1.004 47 R HN 0.194 nan 8.270 nan 0.000 0.509 48 V N 1.721 121.664 119.914 0.050 0.000 2.341 48 V HA 0.036 4.156 4.120 0.000 0.000 0.240 48 V C 2.617 178.813 176.094 0.171 0.000 1.035 48 V CA 1.680 64.045 62.300 0.109 0.000 1.033 48 V CB -0.622 31.292 31.823 0.151 0.000 0.678 48 V HN 0.295 nan 8.190 nan 0.000 0.464 49 A N 1.016 123.934 122.820 0.163 0.000 1.859 49 A HA -0.158 4.162 4.320 0.000 0.000 0.217 49 A C 0.543 178.209 177.584 0.138 0.000 1.198 49 A CA 2.371 54.523 52.037 0.191 0.000 0.629 49 A CB -2.114 16.955 19.000 0.115 0.000 0.830 49 A HN 0.507 nan 8.150 nan 0.000 0.446 50 P HA -0.182 nan 4.420 nan 0.000 0.217 50 P C -1.386 175.914 177.300 0.001 0.000 1.162 50 P CA 2.460 65.575 63.100 0.025 0.000 0.901 50 P CB -0.999 30.701 31.700 -0.001 0.000 0.793 51 P HA -0.113 nan 4.420 nan 0.000 0.220 51 P C 1.181 178.400 177.300 -0.134 0.000 1.148 51 P CA 1.151 64.138 63.100 -0.189 0.000 0.803 51 P CB -0.489 30.972 31.700 -0.399 0.000 0.782 52 F N -0.453 119.565 119.950 0.112 0.000 2.206 52 F HA -0.097 4.430 4.527 0.000 0.000 0.298 52 F C 2.352 178.309 175.800 0.262 0.000 1.090 52 F CA 0.976 59.082 58.000 0.177 0.000 1.323 52 F CB -1.663 37.406 39.000 0.115 0.000 1.028 52 F HN -0.204 nan 8.300 nan 0.000 0.492 53 V N -0.611 119.495 119.914 0.320 0.000 2.427 53 V HA -0.115 4.005 4.120 0.000 0.000 0.248 53 V C 2.307 178.544 176.094 0.237 0.000 1.051 53 V CA 1.588 64.022 62.300 0.225 0.000 1.048 53 V CB -1.268 30.593 31.823 0.064 0.000 0.666 53 V HN 0.180 nan 8.190 nan 0.000 0.456 54 A N 0.416 123.346 122.820 0.183 0.000 1.883 54 A HA -0.186 4.134 4.320 0.000 0.000 0.217 54 A C 2.169 179.880 177.584 0.211 0.000 1.186 54 A CA 2.169 54.293 52.037 0.144 0.000 0.624 54 A CB -1.063 17.988 19.000 0.086 0.000 0.822 54 A HN 0.844 nan 8.150 nan 0.000 0.444 55 F N -0.894 119.148 119.950 0.154 0.000 2.102 55 F HA -0.234 4.293 4.527 0.000 0.000 0.298 55 F C 2.163 178.123 175.800 0.267 0.000 1.105 55 F CA 2.186 60.297 58.000 0.185 0.000 1.239 55 F CB -0.578 38.536 39.000 0.191 0.000 0.991 55 F HN 0.356 nan 8.300 nan 0.000 0.474 56 Y N 1.397 121.757 120.300 0.100 0.000 2.102 56 Y HA -0.292 4.258 4.550 0.000 0.000 0.280 56 Y C 2.056 177.963 175.900 0.011 0.000 1.178 56 Y CA 2.123 60.228 58.100 0.010 0.000 1.146 56 Y CB -0.853 37.694 38.460 0.144 0.000 0.968 56 Y HN 0.172 nan 8.280 nan 0.000 0.504 57 L N -1.278 120.192 121.223 0.410 0.000 2.046 57 L HA -0.208 4.132 4.340 0.000 0.000 0.208 57 L C 2.343 179.305 176.870 0.155 0.000 1.077 57 L CA 1.321 56.335 54.840 0.290 0.000 0.747 57 L CB -0.898 41.257 42.059 0.160 0.000 0.896 57 L HN 0.121 nan 8.230 nan 0.000 0.432 58 V N -0.969 118.987 119.914 0.070 0.000 2.667 58 V HA -0.286 3.834 4.120 0.000 0.000 0.252 58 V C 2.156 178.282 176.094 0.054 0.000 1.065 58 V CA 1.457 63.801 62.300 0.074 0.000 1.083 58 V CB -0.661 31.191 31.823 0.048 0.000 0.692 58 V HN 0.440 nan 8.190 nan 0.000 0.468 59 Y N 2.039 122.149 120.300 -0.317 0.000 2.184 59 Y HA -0.224 4.326 4.550 0.000 0.000 0.290 59 Y C 2.795 178.573 175.900 -0.204 0.000 1.129 59 Y CA 2.152 60.013 58.100 -0.400 0.000 1.144 59 Y CB -0.554 37.412 38.460 -0.823 0.000 0.995 59 Y HN 0.377 nan 8.280 nan 0.000 0.513 60 T N -2.645 111.703 114.554 -0.343 0.000 2.812 60 T HA -0.249 4.101 4.350 0.000 0.000 0.264 60 T C 1.700 176.311 174.700 -0.149 0.000 1.042 60 T CA 1.157 63.048 62.100 -0.349 0.000 1.140 60 T CB -1.223 67.577 68.868 -0.113 0.000 0.870 60 T HN 0.671 nan 8.240 nan 0.000 0.445 61 W N 2.316 123.526 121.300 -0.151 0.000 2.402 61 W HA 0.196 4.856 4.660 0.000 0.000 0.286 61 W C 2.330 178.790 176.519 -0.099 0.000 1.221 61 W CA 0.919 58.211 57.345 -0.088 0.000 1.257 61 W CB -0.516 28.920 29.460 -0.039 0.000 1.120 61 W HN 0.308 nan 8.180 nan 0.000 0.551 62 G N -0.160 108.649 108.800 0.014 0.000 2.402 62 G HA2 -0.307 3.653 3.960 0.000 0.000 0.216 62 G HA3 -0.307 3.653 3.960 0.000 0.000 0.216 62 G C 1.498 176.217 174.900 -0.301 0.000 1.162 62 G CA 2.079 47.086 45.100 -0.156 0.000 0.777 62 G HN 0.366 nan 8.290 nan 0.000 0.539 63 T N -1.621 112.743 114.554 -0.317 0.000 2.812 63 T HA -0.077 4.273 4.350 0.000 0.000 0.264 63 T C 2.212 176.807 174.700 -0.175 0.000 1.042 63 T CA 1.610 63.576 62.100 -0.222 0.000 1.140 63 T CB -0.255 68.418 68.868 -0.325 0.000 0.870 63 T HN 0.210 nan 8.240 nan 0.000 0.445 64 Q N 1.923 121.556 119.800 -0.279 0.000 1.978 64 Q HA -0.199 4.141 4.340 0.000 0.000 0.211 64 Q C 2.242 178.059 176.000 -0.305 0.000 1.013 64 Q CA 2.607 58.249 55.803 -0.269 0.000 0.869 64 Q CB -0.821 27.738 28.738 -0.299 0.000 0.953 64 Q HN 0.715 nan 8.270 nan 0.000 0.415 65 E N -0.974 118.913 120.200 -0.521 0.000 2.267 65 E HA -0.173 4.177 4.350 0.000 0.000 0.197 65 E C 1.547 178.002 176.600 -0.243 0.000 0.998 65 E CA 1.047 57.158 56.400 -0.481 0.000 0.830 65 E CB -0.546 28.631 29.700 -0.871 0.000 0.751 65 E HN 0.458 nan 8.360 nan 0.000 0.491 66 F N 0.998 120.759 119.950 -0.314 0.000 2.206 66 F HA 0.059 4.586 4.527 0.000 0.000 0.298 66 F C 1.689 177.400 175.800 -0.150 0.000 1.090 66 F CA 1.479 59.359 58.000 -0.200 0.000 1.323 66 F CB 0.043 38.939 39.000 -0.173 0.000 1.028 66 F HN 0.053 nan 8.300 nan 0.000 0.492 67 E N -0.089 119.935 120.200 -0.293 0.000 2.060 67 E HA -0.101 4.249 4.350 0.000 0.000 0.189 67 E C 1.752 178.196 176.600 -0.260 0.000 0.974 67 E CA 0.621 56.825 56.400 -0.328 0.000 0.808 67 E CB -0.137 29.460 29.700 -0.172 0.000 0.768 67 E HN 0.191 nan 8.360 nan 0.000 0.453 68 K N 0.837 121.116 120.400 -0.201 0.000 2.574 68 K HA 0.019 4.339 4.320 0.000 0.000 0.193 68 K C 1.875 178.385 176.600 -0.150 0.000 1.035 68 K CA 0.347 56.541 56.287 -0.155 0.000 0.982 68 K CB -0.002 32.416 32.500 -0.136 0.000 0.795 68 K HN -0.046 nan 8.250 nan 0.000 0.491 69 S N 0.453 116.037 115.700 -0.193 0.000 2.421 69 S HA 0.045 4.515 4.470 0.000 0.000 0.224 69 S C 1.597 176.105 174.600 -0.154 0.000 1.035 69 S CA 0.762 58.869 58.200 -0.154 0.000 0.953 69 S CB 0.366 63.476 63.200 -0.150 0.000 0.810 69 S HN 0.266 nan 8.310 nan 0.000 0.497 70 K N 0.330 120.594 120.400 -0.226 0.000 2.214 70 K HA 0.234 4.554 4.320 0.000 0.000 0.210 70 K C 2.390 178.899 176.600 -0.152 0.000 1.036 70 K CA -0.186 55.985 56.287 -0.193 0.000 0.958 70 K CB -0.384 31.952 32.500 -0.272 0.000 0.973 70 K HN -0.006 nan 8.250 nan 0.000 0.466 71 R N 2.511 122.906 120.500 -0.176 0.000 2.097 71 R HA -0.181 4.159 4.340 0.000 0.000 0.236 71 R C 1.991 178.235 176.300 -0.093 0.000 1.135 71 R CA 1.885 57.909 56.100 -0.126 0.000 0.934 71 R CB -0.320 29.903 30.300 -0.128 0.000 0.846 71 R HN 0.053 nan 8.270 nan 0.000 0.431 72 K N 0.230 120.573 120.400 -0.095 0.000 2.152 72 K HA -0.175 4.145 4.320 0.000 0.000 0.206 72 K C 1.691 178.264 176.600 -0.046 0.000 1.048 72 K CA 1.741 57.989 56.287 -0.066 0.000 0.933 72 K CB -0.149 32.309 32.500 -0.069 0.000 0.721 72 K HN 0.223 nan 8.250 nan 0.000 0.447 73 N N 0.496 119.164 118.700 -0.055 0.000 2.217 73 N HA -0.190 4.550 4.740 0.000 0.000 0.195 73 N C -2.045 173.475 175.510 0.017 0.000 0.950 73 N CA 1.679 54.715 53.050 -0.024 0.000 0.910 73 N CB -0.948 37.529 38.487 -0.017 0.000 1.073 73 N HN 0.321 nan 8.380 nan 0.000 0.663 74 P HA 0.470 nan 4.420 nan 0.000 0.295 74 P C -0.641 176.661 177.300 0.004 0.000 1.397 74 P CA 0.046 63.162 63.100 0.026 0.000 0.903 74 P CB 1.611 33.303 31.700 -0.014 0.000 1.028 75 A N 2.943 125.770 122.820 0.011 0.000 6.058 75 A HA 0.205 4.525 4.320 0.000 0.000 0.237 75 A C -0.384 177.232 177.584 0.053 0.000 2.308 75 A CA 0.166 52.221 52.037 0.030 0.000 0.701 75 A CB -1.804 17.217 19.000 0.035 0.000 0.931 75 A HN 0.748 nan 8.150 nan 0.000 0.347 76 A N -1.701 121.158 122.820 0.066 0.000 2.331 76 A HA 0.739 5.059 4.320 0.000 0.000 0.320 76 A C -0.846 176.807 177.584 0.114 0.000 1.138 76 A CA 0.235 52.312 52.037 0.067 0.000 0.790 76 A CB 1.001 20.009 19.000 0.013 0.000 1.206 76 A HN 1.880 nan 8.150 nan 0.000 0.470 77 Y N 1.261 121.553 120.300 -0.013 0.000 2.529 77 Y HA 0.260 4.810 4.550 0.000 0.000 0.319 77 Y C -0.419 175.475 175.900 -0.010 0.000 1.063 77 Y CA -0.129 57.964 58.100 -0.012 0.000 1.178 77 Y CB 1.080 39.532 38.460 -0.013 0.000 1.123 77 Y HN 0.764 nan 8.280 nan 0.000 0.625 78 E N 1.638 121.861 120.200 0.037 0.000 2.081 78 E HA 0.669 5.019 4.350 0.000 0.000 0.276 78 E C -0.048 176.559 176.600 0.013 0.000 0.950 78 E CA -0.174 56.246 56.400 0.032 0.000 0.776 78 E CB 0.903 30.612 29.700 0.014 0.000 1.094 78 E HN 0.681 nan 8.360 nan 0.000 0.402 79 N N 0.000 118.719 118.700 0.032 0.000 1.763 79 N HA 0.000 4.740 4.740 0.000 0.000 0.220 79 N CA 0.000 53.062 53.050 0.020 0.000 0.885 79 N CB 0.000 38.498 38.487 0.019 0.000 1.341 79 N HN 0.000 nan 8.380 nan 0.000 0.667