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 3pyv_1_X DATA FIRST_RESID 8 DATA SEQUENCE SGKRPIVANS IQRRGKAKRE GGVGKKTTGI SKRRQYPNLQ KVRVRVAGQE DATA SEQUENCE ITFRVAASHI PKVYELVERA KGLRLEGLSP KEIKKELL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.640 174.600 0.067 0.000 1.055 8 S CA 0.000 58.245 58.200 0.075 0.000 1.107 8 S CB 0.000 63.231 63.200 0.052 0.000 0.593 9 G N 0.338 109.168 108.800 0.050 0.000 2.803 9 G HA2 0.269 4.229 3.960 -0.000 0.000 0.212 9 G HA3 0.269 4.229 3.960 -0.000 0.000 0.212 9 G C -0.599 174.324 174.900 0.039 0.000 1.407 9 G CA -0.177 44.947 45.100 0.039 0.000 0.624 9 G HN 0.535 nan 8.290 nan 0.000 1.024 10 K N 0.225 120.653 120.400 0.047 0.000 2.323 10 K HA 0.393 4.713 4.320 -0.000 0.000 0.259 10 K C 0.612 177.256 176.600 0.073 0.000 0.993 10 K CA 0.517 56.837 56.287 0.055 0.000 0.866 10 K CB 0.180 32.715 32.500 0.059 0.000 0.997 10 K HN 0.216 nan 8.250 nan 0.000 0.524 11 R N -1.797 118.752 120.500 0.081 0.000 4.059 11 R HA -0.084 4.256 4.340 -0.000 0.000 0.209 11 R C -2.396 173.936 176.300 0.054 0.000 0.722 11 R CA -0.502 55.654 56.100 0.094 0.000 0.655 11 R CB -2.330 28.033 30.300 0.105 0.000 1.567 11 R HN 0.479 nan 8.270 nan 0.000 0.401 12 P HA -0.106 nan 4.420 nan 0.000 0.216 12 P C 1.566 178.955 177.300 0.147 0.000 1.153 12 P CA 1.145 64.257 63.100 0.020 0.000 0.858 12 P CB -0.095 31.583 31.700 -0.036 0.000 0.789 13 I N 0.242 120.933 120.570 0.203 0.000 2.280 13 I HA -0.283 3.887 4.170 -0.000 0.000 0.226 13 I C 0.701 176.878 176.117 0.100 0.000 0.970 13 I CA 1.516 62.915 61.300 0.164 0.000 1.279 13 I CB -1.083 36.902 38.000 -0.025 0.000 0.984 13 I HN -0.107 nan 8.210 nan 0.000 0.382 14 V N -0.070 119.875 119.914 0.052 0.000 6.496 14 V HA -0.132 3.988 4.120 -0.000 0.000 0.336 14 V C -0.060 176.042 176.094 0.014 0.000 0.472 14 V CA 0.492 62.817 62.300 0.041 0.000 0.692 14 V CB -2.997 28.862 31.823 0.060 0.000 0.328 14 V HN 1.121 nan 8.190 nan 0.000 0.921 15 A N 1.735 124.550 122.820 -0.008 0.000 2.499 15 A HA 0.645 4.965 4.320 -0.000 0.000 0.280 15 A C -0.058 177.519 177.584 -0.011 0.000 1.135 15 A CA -0.511 51.511 52.037 -0.025 0.000 0.744 15 A CB 0.796 19.753 19.000 -0.071 0.000 1.213 15 A HN 0.422 nan 8.150 nan 0.000 0.434 16 N N 0.924 119.619 118.700 -0.009 0.000 2.399 16 N HA 0.210 4.950 4.740 -0.000 0.000 0.250 16 N C 0.355 175.852 175.510 -0.022 0.000 1.272 16 N CA 0.217 53.263 53.050 -0.007 0.000 0.928 16 N CB 0.845 39.323 38.487 -0.014 0.000 1.158 16 N HN 0.701 nan 8.380 nan 0.000 0.463 17 S N 1.546 117.229 115.700 -0.027 0.000 2.498 17 S HA 0.154 4.624 4.470 -0.000 0.000 0.281 17 S C 0.622 175.134 174.600 -0.147 0.000 1.265 17 S CA -0.745 57.383 58.200 -0.119 0.000 1.071 17 S CB 0.173 63.248 63.200 -0.208 0.000 0.894 17 S HN 0.429 nan 8.310 nan 0.000 0.491 18 I N 0.676 121.160 120.570 -0.143 0.000 2.664 18 I HA 0.448 4.618 4.170 -0.000 0.000 0.308 18 I C -0.413 175.612 176.117 -0.152 0.000 0.984 18 I CA -0.812 60.417 61.300 -0.117 0.000 1.213 18 I CB 1.101 39.056 38.000 -0.074 0.000 1.379 18 I HN 0.653 nan 8.210 nan 0.000 0.501 19 Q N 4.460 124.192 119.800 -0.112 0.000 2.293 19 Q HA 0.595 4.935 4.340 -0.000 0.000 0.261 19 Q C -1.173 174.784 176.000 -0.072 0.000 0.960 19 Q CA -0.605 55.134 55.803 -0.106 0.000 0.882 19 Q CB 2.025 30.713 28.738 -0.083 0.000 1.275 19 Q HN 0.623 nan 8.270 nan 0.000 0.445 20 R N 1.172 121.633 120.500 -0.064 0.000 2.566 20 R HA 0.263 4.603 4.340 -0.000 0.000 0.271 20 R C -1.040 175.242 176.300 -0.030 0.000 1.071 20 R CA -0.827 55.249 56.100 -0.041 0.000 0.915 20 R CB 1.750 32.028 30.300 -0.037 0.000 1.228 20 R HN 0.627 nan 8.270 nan 0.000 0.449 21 R N 1.186 121.673 120.500 -0.021 0.000 2.643 21 R HA 0.283 4.623 4.340 -0.000 0.000 0.270 21 R C -0.283 176.010 176.300 -0.010 0.000 1.061 21 R CA -0.216 55.875 56.100 -0.015 0.000 1.107 21 R CB 0.642 30.935 30.300 -0.011 0.000 0.999 21 R HN 0.630 nan 8.270 nan 0.000 0.460 22 G N 3.184 111.980 108.800 -0.006 0.000 2.468 22 G HA2 0.244 4.204 3.960 -0.000 0.000 0.320 22 G HA3 0.244 4.204 3.960 -0.000 0.000 0.320 22 G C -0.552 174.348 174.900 -0.001 0.000 1.137 22 G CA -0.930 44.169 45.100 -0.002 0.000 0.984 22 G HN 0.651 nan 8.290 nan 0.000 0.462 23 K N 2.211 122.610 120.400 -0.001 0.000 2.347 23 K HA 0.692 5.012 4.320 -0.000 0.000 0.262 23 K C -0.006 176.594 176.600 0.000 0.000 1.052 23 K CA -0.606 55.681 56.287 -0.001 0.000 0.946 23 K CB 1.980 34.479 32.500 -0.002 0.000 1.220 23 K HN 0.311 nan 8.250 nan 0.000 0.450 24 A N 4.451 127.271 122.820 0.001 0.000 2.401 24 A HA 0.287 4.607 4.320 -0.000 0.000 0.259 24 A C -0.630 176.955 177.584 0.001 0.000 1.103 24 A CA -0.478 51.560 52.037 0.001 0.000 0.789 24 A CB 0.290 19.291 19.000 0.002 0.000 1.035 24 A HN 0.845 nan 8.150 nan 0.000 0.491 25 K N 1.472 121.873 120.400 0.001 0.000 2.385 25 K HA 0.684 5.004 4.320 -0.000 0.000 0.248 25 K C -0.619 175.982 176.600 0.001 0.000 0.955 25 K CA -0.863 55.425 56.287 0.001 0.000 0.816 25 K CB 2.630 35.130 32.500 0.000 0.000 1.250 25 K HN 0.745 nan 8.250 nan 0.000 0.434 26 R N 1.954 122.454 120.500 0.001 0.000 2.575 26 R HA 0.276 4.616 4.340 -0.000 0.000 0.293 26 R C -1.279 175.022 176.300 0.000 0.000 0.983 26 R CA -0.226 55.875 56.100 0.001 0.000 0.887 26 R CB 1.552 31.852 30.300 0.001 0.000 1.184 26 R HN 0.981 nan 8.270 nan 0.000 0.445 27 E N 2.698 122.899 120.200 0.000 0.000 2.373 27 E HA 0.106 4.456 4.350 -0.000 0.000 0.272 27 E C -1.232 175.368 176.600 0.000 0.000 1.231 27 E CA -0.403 55.997 56.400 0.000 0.000 0.906 27 E CB 0.141 29.841 29.700 0.000 0.000 1.397 27 E HN 0.572 nan 8.360 nan 0.000 0.410 28 G N -0.414 108.386 108.800 0.000 0.000 2.549 28 G HA2 0.478 4.438 3.960 -0.000 0.000 0.219 28 G HA3 0.478 4.438 3.960 -0.000 0.000 0.219 28 G C 0.900 175.800 174.900 0.000 0.000 1.677 28 G CA 1.359 46.459 45.100 0.000 0.000 0.929 28 G HN 1.447 nan 8.290 nan 0.000 0.549 29 G N -2.063 106.737 108.800 0.000 0.000 2.905 29 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.196 29 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.196 29 G C 0.559 175.459 174.900 -0.000 0.000 1.044 29 G CA 0.541 45.641 45.100 0.000 0.000 0.778 29 G HN 1.070 nan 8.290 nan 0.000 0.474 30 V N 1.353 121.267 119.914 0.000 0.000 3.006 30 V HA 0.648 4.768 4.120 -0.000 0.000 0.357 30 V C 1.311 177.405 176.094 0.000 0.000 1.377 30 V CA 1.023 63.323 62.300 0.000 0.000 1.198 30 V CB 0.495 32.318 31.823 0.000 0.000 1.216 30 V HN 1.117 nan 8.190 nan 0.000 0.520 31 G N -0.174 108.626 108.800 0.000 0.000 3.934 31 G HA2 0.359 4.319 3.960 -0.000 0.000 0.212 31 G HA3 0.359 4.319 3.960 -0.000 0.000 0.212 31 G C -0.035 174.865 174.900 -0.000 0.000 1.126 31 G CA 0.485 45.585 45.100 -0.000 0.000 0.877 31 G HN 0.270 nan 8.290 nan 0.000 0.556 32 K N -1.094 119.306 120.400 -0.000 0.000 9.026 32 K HA 0.053 4.373 4.320 -0.000 0.000 1.043 32 K C -2.074 174.526 176.600 -0.000 0.000 0.881 32 K CA -0.468 55.819 56.287 -0.000 0.000 0.892 32 K CB -0.221 32.279 32.500 -0.000 0.000 1.710 32 K HN 0.174 nan 8.250 nan 0.000 0.797 33 K N 1.687 122.087 120.400 -0.000 0.000 2.545 33 K HA 0.211 4.531 4.320 -0.000 0.000 0.291 33 K C -1.321 175.279 176.600 -0.000 0.000 1.093 33 K CA 0.090 56.377 56.287 -0.000 0.000 1.012 33 K CB 0.991 33.491 32.500 -0.000 0.000 1.354 33 K HN 0.753 nan 8.250 nan 0.000 0.460 34 T N -0.725 113.829 114.554 -0.000 0.000 2.678 34 T HA 0.720 5.070 4.350 -0.000 0.000 0.260 34 T C 0.470 175.170 174.700 0.000 0.000 0.932 34 T CA 0.135 62.234 62.100 -0.000 0.000 1.043 34 T CB 1.531 70.399 68.868 -0.000 0.000 1.413 34 T HN 0.633 nan 8.240 nan 0.000 0.568 35 T N -4.004 110.550 114.554 0.000 0.000 2.589 35 T HA 0.690 5.040 4.350 -0.000 0.000 0.261 35 T C 0.182 174.882 174.700 0.000 0.000 0.936 35 T CA -0.248 61.852 62.100 0.000 0.000 1.202 35 T CB 0.852 69.720 68.868 -0.000 0.000 1.576 35 T HN 2.151 nan 8.240 nan 0.000 0.464 36 G N 0.625 109.425 108.800 0.000 0.000 2.329 36 G HA2 0.194 4.154 3.960 -0.000 0.000 0.234 36 G HA3 0.194 4.154 3.960 -0.000 0.000 0.234 36 G C -0.615 174.285 174.900 0.000 0.000 2.693 36 G CA -0.532 44.569 45.100 0.000 0.000 1.036 36 G HN 0.798 nan 8.290 nan 0.000 0.602 37 I N 1.010 121.580 120.570 -0.000 0.000 2.886 37 I HA 0.656 4.826 4.170 -0.000 0.000 0.299 37 I C 0.524 176.640 176.117 -0.001 0.000 1.044 37 I CA 0.218 61.518 61.300 -0.001 0.000 1.310 37 I CB 1.545 39.544 38.000 -0.002 0.000 1.441 37 I HN 0.758 nan 8.210 nan 0.000 0.578 38 S N 3.662 119.361 115.700 -0.002 0.000 2.635 38 S HA 0.190 4.660 4.470 -0.000 0.000 0.327 38 S C -0.943 173.655 174.600 -0.003 0.000 0.917 38 S CA -1.174 57.025 58.200 -0.002 0.000 0.827 38 S CB 0.340 63.541 63.200 0.000 0.000 1.065 38 S HN 0.517 nan 8.310 nan 0.000 0.474 39 K N 1.999 122.396 120.400 -0.005 0.000 2.286 39 K HA 0.503 4.823 4.320 -0.000 0.000 0.256 39 K C 0.363 176.957 176.600 -0.010 0.000 0.999 39 K CA -0.415 55.866 56.287 -0.010 0.000 0.908 39 K CB 0.280 32.773 32.500 -0.013 0.000 0.981 39 K HN 0.723 nan 8.250 nan 0.000 0.500 40 R N 1.440 121.928 120.500 -0.019 0.000 3.112 40 R HA 0.148 4.488 4.340 -0.000 0.000 0.271 40 R C -1.944 174.326 176.300 -0.050 0.000 1.008 40 R CA -0.762 55.326 56.100 -0.019 0.000 0.903 40 R CB 0.916 31.215 30.300 -0.002 0.000 1.267 40 R HN 0.743 nan 8.270 nan 0.000 0.514 41 R N 1.562 122.022 120.500 -0.067 0.000 2.459 41 R HA 0.308 4.648 4.340 -0.000 0.000 0.281 41 R C -0.838 175.317 176.300 -0.241 0.000 1.050 41 R CA -0.148 55.831 56.100 -0.201 0.000 1.055 41 R CB 1.054 31.199 30.300 -0.258 0.000 1.045 41 R HN 0.660 nan 8.270 nan 0.000 0.495 42 Q N 2.960 122.544 119.800 -0.360 0.000 2.337 42 Q HA 0.236 4.576 4.340 -0.000 0.000 0.260 42 Q C -1.705 174.144 176.000 -0.251 0.000 0.982 42 Q CA -0.583 55.098 55.803 -0.203 0.000 0.734 42 Q CB 1.104 29.785 28.738 -0.095 0.000 1.272 42 Q HN 0.591 nan 8.270 nan 0.000 0.461 43 Y N 2.213 122.507 120.300 -0.010 0.000 2.376 43 Y HA 0.425 4.975 4.550 -0.000 0.000 0.325 43 Y C -1.676 174.213 175.900 -0.018 0.000 1.199 43 Y CA -2.156 55.937 58.100 -0.012 0.000 1.206 43 Y CB 0.519 38.974 38.460 -0.009 0.000 1.229 43 Y HN 0.539 nan 8.280 nan 0.000 0.480 44 P HA -0.021 nan 4.420 nan 0.000 0.265 44 P C -0.675 176.662 177.300 0.062 0.000 1.222 44 P CA -0.006 63.133 63.100 0.065 0.000 0.767 44 P CB 0.161 31.889 31.700 0.046 0.000 0.801 45 N N 3.482 122.200 118.700 0.029 0.000 2.434 45 N HA 0.200 4.940 4.740 -0.000 0.000 0.268 45 N C -0.760 174.753 175.510 0.005 0.000 1.256 45 N CA -0.207 52.853 53.050 0.016 0.000 0.914 45 N CB 0.098 38.589 38.487 0.006 0.000 1.088 45 N HN 0.367 nan 8.380 nan 0.000 0.478 46 L N 2.623 123.852 121.223 0.010 0.000 2.526 46 L HA 0.414 4.754 4.340 -0.000 0.000 0.263 46 L C -1.826 175.057 176.870 0.021 0.000 0.943 46 L CA -0.692 54.157 54.840 0.015 0.000 0.859 46 L CB 1.691 43.763 42.059 0.022 0.000 1.313 46 L HN 0.528 nan 8.230 nan 0.000 0.406 47 Q N 3.030 122.851 119.800 0.035 0.000 2.544 47 Q HA 0.493 4.833 4.340 -0.000 0.000 0.291 47 Q C -1.549 174.492 176.000 0.068 0.000 1.068 47 Q CA -0.954 54.875 55.803 0.042 0.000 0.785 47 Q CB 2.892 31.654 28.738 0.040 0.000 1.481 47 Q HN 0.617 nan 8.270 nan 0.000 0.430 48 K N 0.610 121.052 120.400 0.069 0.000 2.172 48 K HA 0.521 4.841 4.320 -0.000 0.000 0.276 48 K C -0.606 176.067 176.600 0.122 0.000 1.013 48 K CA -0.520 55.823 56.287 0.094 0.000 0.913 48 K CB 1.181 33.720 32.500 0.066 0.000 1.055 48 K HN 0.177 nan 8.250 nan 0.000 0.461 49 V N 4.024 124.045 119.914 0.178 0.000 2.305 49 V HA 0.225 4.345 4.120 -0.000 0.000 0.275 49 V C -0.132 176.078 176.094 0.195 0.000 1.020 49 V CA -0.837 61.591 62.300 0.212 0.000 0.811 49 V CB 0.718 32.692 31.823 0.252 0.000 1.031 49 V HN 0.656 nan 8.190 nan 0.000 0.439 50 R N 2.258 122.834 120.500 0.127 0.000 2.594 50 R HA 0.707 5.047 4.340 -0.000 0.000 0.272 50 R C -0.609 175.734 176.300 0.071 0.000 1.074 50 R CA 0.166 56.310 56.100 0.074 0.000 1.105 50 R CB 1.423 31.755 30.300 0.052 0.000 1.008 50 R HN 0.473 nan 8.270 nan 0.000 0.472 51 V N 2.621 122.547 119.914 0.019 0.000 3.177 51 V HA 0.242 4.362 4.120 -0.000 0.000 0.287 51 V C -0.348 175.725 176.094 -0.035 0.000 1.465 51 V CA -0.813 61.468 62.300 -0.032 0.000 1.020 51 V CB 2.101 33.867 31.823 -0.096 0.000 1.152 51 V HN 0.731 nan 8.190 nan 0.000 0.448 52 R N 1.871 122.347 120.500 -0.039 0.000 2.060 52 R HA 0.337 4.677 4.340 -0.000 0.000 0.218 52 R C 0.287 176.571 176.300 -0.028 0.000 1.200 52 R CA 1.412 57.499 56.100 -0.022 0.000 0.935 52 R CB -0.544 29.753 30.300 -0.006 0.000 0.814 52 R HN 1.144 nan 8.270 nan 0.000 0.460 53 V N 1.312 121.211 119.914 -0.026 0.000 3.865 53 V HA -0.162 3.958 4.120 -0.000 0.000 0.463 53 V C 0.799 176.882 176.094 -0.017 0.000 0.682 53 V CA 0.627 62.915 62.300 -0.021 0.000 1.913 53 V CB -2.211 29.599 31.823 -0.021 0.000 2.326 53 V HN 0.934 nan 8.190 nan 0.000 0.496 54 A N 2.114 124.928 122.820 -0.011 0.000 5.479 54 A HA 0.059 4.379 4.320 -0.000 0.000 0.301 54 A C 1.404 178.982 177.584 -0.011 0.000 1.961 54 A CA 1.592 53.623 52.037 -0.010 0.000 0.716 54 A CB -1.561 17.432 19.000 -0.011 0.000 1.266 54 A HN 2.675 nan 8.150 nan 0.000 0.372 55 G N -2.162 106.630 108.800 -0.013 0.000 2.563 55 G HA2 0.582 4.542 3.960 -0.000 0.000 0.283 55 G HA3 0.582 4.542 3.960 -0.000 0.000 0.283 55 G C -0.192 174.695 174.900 -0.021 0.000 1.309 55 G CA 0.837 45.929 45.100 -0.014 0.000 1.022 55 G HN 1.827 nan 8.290 nan 0.000 0.501 56 Q N -1.231 118.556 119.800 -0.022 0.000 3.230 56 Q HA -0.145 4.195 4.340 -0.000 0.000 0.025 56 Q C -0.726 175.253 176.000 -0.034 0.000 1.707 56 Q CA 0.750 56.535 55.803 -0.030 0.000 0.242 56 Q CB -0.575 28.139 28.738 -0.039 0.000 0.584 56 Q HN 0.830 nan 8.270 nan 0.000 0.322 57 E N 1.990 122.169 120.200 -0.035 0.000 2.180 57 E HA 0.428 4.778 4.350 -0.000 0.000 0.283 57 E C 0.441 176.999 176.600 -0.070 0.000 1.061 57 E CA -0.257 56.119 56.400 -0.040 0.000 0.861 57 E CB 0.589 30.274 29.700 -0.026 0.000 1.056 57 E HN 0.450 nan 8.360 nan 0.000 0.407 58 I N 1.052 121.564 120.570 -0.097 0.000 2.392 58 I HA 0.458 4.628 4.170 -0.000 0.000 0.295 58 I C -0.200 175.784 176.117 -0.222 0.000 0.985 58 I CA -0.189 61.000 61.300 -0.186 0.000 1.221 58 I CB 1.889 39.749 38.000 -0.233 0.000 1.366 58 I HN 0.308 nan 8.210 nan 0.000 0.467 59 T N 5.355 119.732 114.554 -0.295 0.000 2.927 59 T HA 0.636 4.986 4.350 -0.000 0.000 0.286 59 T C -1.175 173.327 174.700 -0.329 0.000 1.040 59 T CA -0.513 61.474 62.100 -0.188 0.000 1.010 59 T CB 1.104 69.930 68.868 -0.070 0.000 1.177 59 T HN 0.573 nan 8.240 nan 0.000 0.546 60 F N 1.508 121.461 119.950 0.005 0.000 3.358 60 F HA 0.344 4.871 4.527 -0.000 0.000 0.396 60 F C -0.101 175.713 175.800 0.022 0.000 1.225 60 F CA -1.173 56.834 58.000 0.012 0.000 1.280 60 F CB 1.101 40.108 39.000 0.011 0.000 2.012 60 F HN 0.411 nan 8.300 nan 0.000 0.685 61 R N 2.595 123.224 120.500 0.215 0.000 2.507 61 R HA 0.370 4.710 4.340 -0.000 0.000 0.341 61 R C -1.145 175.239 176.300 0.139 0.000 0.960 61 R CA 0.409 56.592 56.100 0.138 0.000 1.032 61 R CB 0.244 30.599 30.300 0.091 0.000 0.933 61 R HN 0.355 nan 8.270 nan 0.000 0.418 62 V N 3.051 123.024 119.914 0.100 0.000 3.087 62 V HA 0.696 4.816 4.120 -0.000 0.000 0.306 62 V C -0.988 175.119 176.094 0.021 0.000 1.187 62 V CA -0.634 61.697 62.300 0.053 0.000 0.999 62 V CB 2.218 34.056 31.823 0.025 0.000 1.049 62 V HN 0.910 nan 8.190 nan 0.000 0.431 63 A N 3.624 126.428 122.820 -0.027 0.000 2.520 63 A HA 0.567 4.887 4.320 -0.000 0.000 0.245 63 A C 1.594 179.163 177.584 -0.025 0.000 1.072 63 A CA 0.666 52.664 52.037 -0.065 0.000 0.761 63 A CB 0.410 19.289 19.000 -0.201 0.000 1.004 63 A HN 2.128 nan 8.150 nan 0.000 0.499 64 A N 2.847 125.663 122.820 -0.008 0.000 1.927 64 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 64 A C 2.566 180.166 177.584 0.026 0.000 1.185 64 A CA 2.824 54.869 52.037 0.013 0.000 0.639 64 A CB -1.276 17.728 19.000 0.007 0.000 0.820 64 A HN 1.975 nan 8.150 nan 0.000 0.451 65 S N -0.767 114.934 115.700 0.001 0.000 2.402 65 S HA -0.261 4.209 4.470 -0.000 0.000 0.233 65 S C 1.378 176.112 174.600 0.223 0.000 1.030 65 S CA 1.766 59.998 58.200 0.054 0.000 1.003 65 S CB -0.822 62.360 63.200 -0.029 0.000 0.813 65 S HN 0.788 nan 8.310 nan 0.000 0.477 66 H N -0.488 118.576 119.070 -0.009 0.000 2.528 66 H HA 0.411 4.967 4.556 -0.000 0.000 0.282 66 H C 1.243 176.560 175.328 -0.018 0.000 1.097 66 H CA -0.039 55.997 56.048 -0.019 0.000 1.121 66 H CB 0.161 29.904 29.762 -0.031 0.000 1.590 66 H HN 0.365 nan 8.280 nan 0.000 0.553 67 I N 1.485 122.123 120.570 0.113 0.000 2.151 67 I HA -0.222 3.948 4.170 -0.000 0.000 0.243 67 I C -0.649 175.539 176.117 0.119 0.000 1.080 67 I CA 1.156 62.513 61.300 0.095 0.000 1.339 67 I CB -1.209 36.830 38.000 0.066 0.000 1.039 67 I HN 0.212 nan 8.210 nan 0.000 0.409 68 P HA -0.276 nan 4.420 nan 0.000 0.214 68 P C 1.553 178.893 177.300 0.068 0.000 1.164 68 P CA 1.633 64.765 63.100 0.053 0.000 0.942 68 P CB -0.073 31.628 31.700 0.002 0.000 0.791 69 K N -0.509 119.881 120.400 -0.017 0.000 2.242 69 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 69 K C 1.876 178.433 176.600 -0.072 0.000 1.045 69 K CA 1.161 57.405 56.287 -0.071 0.000 0.930 69 K CB -1.216 31.191 32.500 -0.155 0.000 0.726 69 K HN -0.051 nan 8.250 nan 0.000 0.462 70 V N -0.475 119.399 119.914 -0.067 0.000 2.323 70 V HA -0.221 3.899 4.120 -0.000 0.000 0.244 70 V C 1.574 177.604 176.094 -0.107 0.000 1.041 70 V CA 1.656 63.838 62.300 -0.196 0.000 1.025 70 V CB -0.440 31.183 31.823 -0.334 0.000 0.656 70 V HN 0.278 nan 8.190 nan 0.000 0.451 71 Y N 0.440 120.704 120.300 -0.060 0.000 2.181 71 Y HA -0.221 4.329 4.550 -0.000 0.000 0.288 71 Y C 2.653 178.540 175.900 -0.021 0.000 1.146 71 Y CA 1.883 59.970 58.100 -0.021 0.000 1.164 71 Y CB -0.365 38.087 38.460 -0.012 0.000 0.982 71 Y HN 0.293 nan 8.280 nan 0.000 0.515 72 E N 0.637 120.896 120.200 0.100 0.000 2.160 72 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 72 E C 1.930 178.532 176.600 0.003 0.000 0.991 72 E CA 1.413 57.836 56.400 0.037 0.000 0.810 72 E CB -0.288 29.417 29.700 0.008 0.000 0.742 72 E HN 0.571 nan 8.360 nan 0.000 0.466 73 L N -0.668 120.541 121.223 -0.024 0.000 2.567 73 L HA 0.059 4.399 4.340 -0.000 0.000 0.225 73 L C 1.758 178.616 176.870 -0.021 0.000 1.119 73 L CA 0.254 55.077 54.840 -0.029 0.000 0.871 73 L CB 0.462 42.489 42.059 -0.052 0.000 1.036 73 L HN -0.131 nan 8.230 nan 0.000 0.459 74 V N -0.218 119.670 119.914 -0.044 0.000 2.453 74 V HA -0.145 3.975 4.120 -0.000 0.000 0.247 74 V C 2.528 178.613 176.094 -0.014 0.000 1.048 74 V CA 1.630 63.903 62.300 -0.045 0.000 1.049 74 V CB -0.521 31.231 31.823 -0.118 0.000 0.672 74 V HN 0.421 nan 8.190 nan 0.000 0.457 75 E N 0.648 120.848 120.200 -0.000 0.000 2.031 75 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 75 E C 2.434 179.038 176.600 0.006 0.000 0.994 75 E CA 1.152 57.559 56.400 0.011 0.000 0.800 75 E CB -0.246 29.467 29.700 0.021 0.000 0.752 75 E HN 0.300 nan 8.360 nan 0.000 0.447 76 R N -0.195 120.307 120.500 0.003 0.000 2.185 76 R HA -0.141 4.199 4.340 -0.000 0.000 0.247 76 R C 1.915 178.217 176.300 0.004 0.000 1.159 76 R CA 1.236 57.338 56.100 0.003 0.000 0.988 76 R CB -0.564 29.736 30.300 0.001 0.000 0.871 76 R HN 0.208 nan 8.270 nan 0.000 0.458 77 A N 0.808 123.631 122.820 0.005 0.000 2.178 77 A HA 0.014 4.334 4.320 -0.000 0.000 0.211 77 A C 1.818 179.404 177.584 0.004 0.000 1.157 77 A CA 0.217 52.258 52.037 0.006 0.000 0.780 77 A CB 0.036 19.042 19.000 0.009 0.000 0.828 77 A HN 0.054 nan 8.150 nan 0.000 0.476 78 K N 0.201 120.604 120.400 0.004 0.000 2.020 78 K HA -0.158 4.162 4.320 -0.000 0.000 0.212 78 K C 1.534 178.136 176.600 0.004 0.000 1.050 78 K CA 1.451 57.741 56.287 0.004 0.000 0.929 78 K CB -0.800 31.703 32.500 0.006 0.000 0.714 78 K HN 0.409 nan 8.250 nan 0.000 0.443 79 G N 1.828 110.630 108.800 0.004 0.000 3.397 79 G HA2 0.176 4.136 3.960 -0.000 0.000 0.248 79 G HA3 0.176 4.136 3.960 -0.000 0.000 0.248 79 G C -0.100 174.802 174.900 0.003 0.000 1.284 79 G CA -0.126 44.976 45.100 0.004 0.000 1.570 79 G HN 0.052 nan 8.290 nan 0.000 0.587 80 L N -0.234 120.991 121.223 0.003 0.000 2.464 80 L HA 0.479 4.818 4.340 -0.000 0.000 0.266 80 L C -0.319 176.553 176.870 0.002 0.000 0.965 80 L CA -1.149 53.693 54.840 0.003 0.000 0.833 80 L CB 2.658 44.720 42.059 0.005 0.000 1.296 80 L HN 0.151 nan 8.230 nan 0.000 0.405 81 R N 4.767 125.268 120.500 0.002 0.000 2.242 81 R HA 0.589 4.929 4.340 -0.000 0.000 0.334 81 R C -1.651 174.649 176.300 -0.000 0.000 1.071 81 R CA -0.136 55.964 56.100 0.000 0.000 0.922 81 R CB 0.196 30.496 30.300 0.000 0.000 1.023 81 R HN 0.452 nan 8.270 nan 0.000 0.458 82 L N 0.850 122.072 121.223 -0.002 0.000 2.643 82 L HA 0.599 4.939 4.340 -0.000 0.000 0.256 82 L C -0.706 176.161 176.870 -0.005 0.000 0.931 82 L CA -0.767 54.071 54.840 -0.003 0.000 0.895 82 L CB 1.635 43.691 42.059 -0.004 0.000 1.430 82 L HN 0.741 nan 8.230 nan 0.000 0.419 83 E N 1.485 121.681 120.200 -0.006 0.000 3.648 83 E HA 0.464 4.814 4.350 -0.000 0.000 0.108 83 E C 0.238 176.833 176.600 -0.008 0.000 1.571 83 E CA -0.393 56.003 56.400 -0.007 0.000 0.901 83 E CB 0.698 30.394 29.700 -0.006 0.000 1.854 83 E HN 1.585 nan 8.360 nan 0.000 0.675 84 G N 2.719 111.515 108.800 -0.007 0.000 2.357 84 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.282 84 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.282 84 G C 0.230 175.124 174.900 -0.010 0.000 0.910 84 G CA 1.054 46.149 45.100 -0.008 0.000 1.267 84 G HN 0.530 nan 8.290 nan 0.000 0.476 85 L N -1.342 119.875 121.223 -0.011 0.000 3.280 85 L HA -0.212 4.128 4.340 -0.000 0.000 0.546 85 L C 0.639 177.499 176.870 -0.016 0.000 1.001 85 L CA 1.054 55.886 54.840 -0.014 0.000 1.238 85 L CB -1.039 41.012 42.059 -0.012 0.000 1.074 85 L HN 0.554 nan 8.230 nan 0.000 0.581 86 S N 1.597 117.285 115.700 -0.020 0.000 2.801 86 S HA 0.199 4.668 4.470 -0.000 0.000 0.236 86 S C -1.377 173.204 174.600 -0.033 0.000 0.852 86 S CA -0.287 57.900 58.200 -0.023 0.000 1.089 86 S CB 0.940 64.129 63.200 -0.018 0.000 1.376 86 S HN 0.538 nan 8.310 nan 0.000 0.470 87 P HA -0.175 nan 4.420 nan 0.000 0.214 87 P C 1.536 178.794 177.300 -0.070 0.000 1.162 87 P CA 1.269 64.337 63.100 -0.053 0.000 0.879 87 P CB 0.165 31.835 31.700 -0.049 0.000 0.786 88 K N 0.730 121.094 120.400 -0.060 0.000 2.097 88 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 88 K C 1.880 178.448 176.600 -0.054 0.000 1.050 88 K CA 1.492 57.740 56.287 -0.065 0.000 0.938 88 K CB -0.254 32.218 32.500 -0.046 0.000 0.718 88 K HN 0.079 nan 8.250 nan 0.000 0.442 89 E N 0.959 121.136 120.200 -0.039 0.000 2.107 89 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 89 E C 2.118 178.704 176.600 -0.024 0.000 0.982 89 E CA 0.831 57.216 56.400 -0.025 0.000 0.809 89 E CB -0.044 29.644 29.700 -0.019 0.000 0.756 89 E HN 0.248 nan 8.360 nan 0.000 0.459 90 I N 1.791 122.342 120.570 -0.033 0.000 2.118 90 I HA -0.330 3.840 4.170 -0.000 0.000 0.241 90 I C 2.485 178.589 176.117 -0.022 0.000 1.070 90 I CA 1.610 62.893 61.300 -0.028 0.000 1.327 90 I CB -0.752 37.223 38.000 -0.043 0.000 1.034 90 I HN 0.135 nan 8.210 nan 0.000 0.405 91 K N 1.117 121.483 120.400 -0.058 0.000 2.057 91 K HA -0.265 4.055 4.320 -0.000 0.000 0.207 91 K C 2.180 178.788 176.600 0.013 0.000 1.049 91 K CA 1.756 58.006 56.287 -0.062 0.000 0.931 91 K CB -0.038 32.354 32.500 -0.180 0.000 0.714 91 K HN -0.046 nan 8.250 nan 0.000 0.440 92 K N 1.449 121.848 120.400 -0.002 0.000 2.074 92 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 92 K C 1.810 178.425 176.600 0.026 0.000 1.048 92 K CA 1.805 58.101 56.287 0.015 0.000 0.926 92 K CB -0.203 32.299 32.500 0.003 0.000 0.713 92 K HN 0.160 nan 8.250 nan 0.000 0.444 93 E N 0.184 120.395 120.200 0.018 0.000 2.153 93 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 93 E C 0.081 176.702 176.600 0.035 0.000 0.988 93 E CA 0.274 56.686 56.400 0.021 0.000 0.811 93 E CB -0.201 29.506 29.700 0.011 0.000 0.746 93 E HN 0.177 nan 8.360 nan 0.000 0.466 94 L N 2.406 123.663 121.223 0.057 0.000 2.745 94 L HA -0.074 4.266 4.340 -0.000 0.000 0.273 94 L C 1.159 178.066 176.870 0.062 0.000 1.156 94 L CA 0.937 55.824 54.840 0.079 0.000 0.982 94 L CB -1.536 40.620 42.059 0.162 0.000 1.295 94 L HN 0.239 nan 8.230 nan 0.000 0.483 95 L N 0.000 121.244 121.223 0.036 0.000 2.949 95 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 95 L CA 0.000 54.853 54.840 0.021 0.000 0.813 95 L CB 0.000 42.069 42.059 0.016 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502