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 1vs8_1_S DATA FIRST_RESID 1 DATA SEQUENCE METIAKHRHA RSSAQKVRLV ADLIRGKKVS QALDILTYTN KKAAVLVKKV DATA SEQUENCE LESAIANAEH NDGADIDDLK VTKIFVDEGP SMKRIMPRAK GRADRILKRT DATA SEQUENCE SHITVVVSDR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 E N 2.766 122.979 120.200 0.021 0.000 3.025 2 E HA -0.049 4.301 4.350 0.000 0.000 0.248 2 E C 1.140 177.749 176.600 0.016 0.000 0.938 2 E CA 1.877 58.288 56.400 0.017 0.000 0.958 2 E CB 0.304 30.014 29.700 0.016 0.000 0.898 2 E HN 0.762 nan 8.360 nan 0.000 0.537 3 T N 1.334 115.897 114.554 0.016 0.000 13.716 3 T HA -0.395 3.955 4.350 0.000 0.000 0.419 3 T C 1.003 175.709 174.700 0.010 0.000 1.441 3 T CA 0.952 63.060 62.100 0.014 0.000 2.346 3 T CB -1.639 67.234 68.868 0.008 0.000 2.783 3 T HN 0.740 nan 8.240 nan 0.000 0.472 4 I N 0.636 121.208 120.570 0.002 0.000 8.504 4 I HA 0.206 4.376 4.170 0.000 0.000 0.126 4 I C -0.308 175.803 176.117 -0.010 0.000 1.858 4 I CA 0.268 61.566 61.300 -0.004 0.000 2.037 4 I CB -0.962 37.045 38.000 0.012 0.000 3.843 4 I HN 1.798 nan 8.210 nan 0.000 0.169 5 A N 5.824 128.629 122.820 -0.025 0.000 2.550 5 A HA 0.707 5.027 4.320 0.000 0.000 0.282 5 A C -0.797 176.777 177.584 -0.017 0.000 1.071 5 A CA -0.862 51.164 52.037 -0.018 0.000 0.838 5 A CB 1.223 20.209 19.000 -0.023 0.000 1.361 5 A HN 0.543 nan 8.150 nan 0.000 0.408 6 K N 0.842 121.250 120.400 0.014 0.000 2.166 6 K HA 0.577 4.897 4.320 0.000 0.000 0.245 6 K C 0.457 177.132 176.600 0.125 0.000 0.967 6 K CA -0.845 55.471 56.287 0.049 0.000 0.863 6 K CB 1.550 34.078 32.500 0.047 0.000 1.107 6 K HN 0.701 nan 8.250 nan 0.000 0.436 7 H N 1.808 120.902 119.070 0.041 0.000 2.545 7 H HA 0.245 4.801 4.556 0.000 0.000 0.283 7 H C -0.698 174.696 175.328 0.110 0.000 0.997 7 H CA 0.544 56.623 56.048 0.051 0.000 1.269 7 H CB 0.696 30.483 29.762 0.042 0.000 1.451 7 H HN 0.495 nan 8.280 nan 0.000 0.508 8 R N 1.185 121.750 120.500 0.108 0.000 1.383 8 R HA -0.198 4.142 4.340 0.000 0.000 0.410 8 R C -0.441 175.926 176.300 0.112 0.000 1.316 8 R CA 0.977 57.280 56.100 0.339 0.000 1.123 8 R CB -1.816 28.619 30.300 0.225 0.000 3.323 8 R HN 0.857 nan 8.270 nan 0.000 0.492 9 H N -0.011 118.943 119.070 -0.193 0.000 4.171 9 H HA -0.340 4.216 4.556 0.000 0.000 0.087 9 H C 1.345 176.465 175.328 -0.348 0.000 0.623 9 H CA 3.044 58.915 56.048 -0.295 0.000 1.210 9 H CB -1.709 27.942 29.762 -0.184 0.000 1.156 9 H HN 1.457 nan 8.280 nan 0.000 0.853 10 A N 0.100 122.733 122.820 -0.311 0.000 4.109 10 A HA -0.296 4.024 4.320 0.000 0.000 0.250 10 A C 1.184 178.803 177.584 0.059 0.000 0.772 10 A CA 2.792 54.800 52.037 -0.049 0.000 1.320 10 A CB -1.747 17.274 19.000 0.035 0.000 1.076 10 A HN 1.679 nan 8.150 nan 0.000 0.723 11 R N -1.546 118.954 120.500 0.001 0.000 2.958 11 R HA -0.014 4.326 4.340 0.000 0.000 0.277 11 R C -0.061 176.241 176.300 0.004 0.000 0.940 11 R CA 2.083 58.185 56.100 0.004 0.000 0.664 11 R CB -1.987 28.333 30.300 0.034 0.000 1.551 11 R HN 2.000 nan 8.270 nan 0.000 0.455 12 S N 0.461 116.150 115.700 -0.018 0.000 2.762 12 S HA 0.257 4.727 4.470 0.000 0.000 0.217 12 S C -0.172 174.413 174.600 -0.024 0.000 0.752 12 S CA 1.168 59.363 58.200 -0.009 0.000 1.029 12 S CB -0.946 62.261 63.200 0.012 0.000 1.502 12 S HN 2.002 nan 8.310 nan 0.000 0.510 13 S N 0.687 116.359 115.700 -0.047 0.000 3.238 13 S HA -0.061 4.409 4.470 0.000 0.000 0.635 13 S C 1.140 175.709 174.600 -0.052 0.000 2.771 13 S CA 0.598 58.765 58.200 -0.055 0.000 2.973 13 S CB -1.395 61.784 63.200 -0.034 0.000 0.332 13 S HN 1.818 nan 8.310 nan 0.000 1.788 14 A N 0.674 123.469 122.820 -0.042 0.000 2.050 14 A HA 0.263 4.583 4.320 0.000 0.000 0.214 14 A C 2.305 179.886 177.584 -0.004 0.000 1.577 14 A CA 1.059 53.081 52.037 -0.025 0.000 0.752 14 A CB -1.233 17.752 19.000 -0.026 0.000 1.220 14 A HN 1.260 nan 8.150 nan 0.000 0.543 15 Q N 0.369 120.167 119.800 -0.004 0.000 2.217 15 Q HA -0.249 4.091 4.340 0.000 0.000 0.209 15 Q C 1.710 177.713 176.000 0.005 0.000 0.988 15 Q CA 1.949 57.755 55.803 0.004 0.000 0.878 15 Q CB -0.463 28.275 28.738 0.000 0.000 0.909 15 Q HN 0.597 nan 8.270 nan 0.000 0.424 16 K N 0.427 120.828 120.400 0.001 0.000 2.025 16 K HA -0.079 4.241 4.320 0.000 0.000 0.207 16 K C 2.076 178.681 176.600 0.009 0.000 1.049 16 K CA 1.544 57.834 56.287 0.004 0.000 0.933 16 K CB 0.052 32.553 32.500 0.000 0.000 0.714 16 K HN 0.090 nan 8.250 nan 0.000 0.438 17 V N 1.409 121.329 119.914 0.010 0.000 2.548 17 V HA -0.150 3.970 4.120 0.000 0.000 0.249 17 V C 2.339 178.446 176.094 0.021 0.000 1.055 17 V CA 1.153 63.463 62.300 0.017 0.000 1.065 17 V CB -0.482 31.353 31.823 0.021 0.000 0.681 17 V HN 0.302 nan 8.190 nan 0.000 0.462 18 R N 0.711 121.225 120.500 0.023 0.000 2.096 18 R HA -0.168 4.172 4.340 0.000 0.000 0.240 18 R C 2.173 178.488 176.300 0.026 0.000 1.139 18 R CA 1.862 57.981 56.100 0.031 0.000 0.952 18 R CB -0.613 29.707 30.300 0.033 0.000 0.854 18 R HN 0.514 nan 8.270 nan 0.000 0.436 19 L N 0.118 121.353 121.223 0.020 0.000 2.187 19 L HA -0.124 4.216 4.340 0.000 0.000 0.213 19 L C 2.411 179.291 176.870 0.018 0.000 1.100 19 L CA 0.819 55.670 54.840 0.018 0.000 0.765 19 L CB -0.481 41.587 42.059 0.015 0.000 0.904 19 L HN 0.034 nan 8.230 nan 0.000 0.437 20 V N -0.517 119.407 119.914 0.017 0.000 3.623 20 V HA 0.151 4.271 4.120 0.000 0.000 0.271 20 V C 1.803 177.906 176.094 0.015 0.000 1.248 20 V CA 1.060 63.370 62.300 0.016 0.000 1.156 20 V CB 0.347 32.178 31.823 0.014 0.000 0.870 20 V HN 0.399 nan 8.190 nan 0.000 0.453 21 A N -1.479 121.352 122.820 0.018 0.000 2.211 21 A HA 0.173 4.493 4.320 0.000 0.000 0.208 21 A C 1.634 179.230 177.584 0.021 0.000 1.250 21 A CA 0.505 52.551 52.037 0.015 0.000 0.935 21 A CB -0.014 18.994 19.000 0.013 0.000 0.982 21 A HN 0.485 nan 8.150 nan 0.000 0.490 22 D N 0.666 121.081 120.400 0.025 0.000 2.137 22 D HA -0.152 4.488 4.640 0.000 0.000 0.193 22 D C 1.229 177.543 176.300 0.024 0.000 0.993 22 D CA 1.009 55.026 54.000 0.028 0.000 0.846 22 D CB -0.378 40.438 40.800 0.026 0.000 0.990 22 D HN 0.194 nan 8.370 nan 0.000 0.448 23 L N 1.332 122.567 121.223 0.021 0.000 2.762 23 L HA -0.008 4.332 4.340 0.000 0.000 0.250 23 L C 0.438 177.319 176.870 0.018 0.000 1.160 23 L CA 0.734 55.585 54.840 0.019 0.000 0.951 23 L CB -0.689 41.380 42.059 0.017 0.000 1.148 23 L HN 0.169 nan 8.230 nan 0.000 0.424 24 I N -1.750 118.831 120.570 0.017 0.000 3.007 24 I HA 0.151 4.321 4.170 0.000 0.000 0.333 24 I C 0.747 176.871 176.117 0.011 0.000 1.489 24 I CA -0.321 60.988 61.300 0.014 0.000 0.906 24 I CB -0.447 37.561 38.000 0.013 0.000 1.702 24 I HN 0.076 nan 8.210 nan 0.000 0.548 25 R N 1.933 122.442 120.500 0.015 0.000 1.866 25 R HA 0.655 4.995 4.340 0.000 0.000 0.115 25 R C 1.130 177.439 176.300 0.014 0.000 1.738 25 R CA 0.147 56.256 56.100 0.015 0.000 1.723 25 R CB -1.418 28.898 30.300 0.027 0.000 1.274 25 R HN 0.066 nan 8.270 nan 0.000 0.535 26 G N 1.027 109.839 108.800 0.020 0.000 2.852 26 G HA2 0.076 4.036 3.960 0.000 0.000 0.228 26 G HA3 0.076 4.036 3.960 0.000 0.000 0.228 26 G C -0.626 174.282 174.900 0.014 0.000 1.227 26 G CA 0.660 45.771 45.100 0.018 0.000 0.854 26 G HN 0.595 nan 8.290 nan 0.000 0.573 27 K N 0.104 120.512 120.400 0.013 0.000 2.140 27 K HA -0.331 3.989 4.320 0.000 0.000 0.322 27 K C 1.440 178.046 176.600 0.010 0.000 1.645 27 K CA 1.822 58.115 56.287 0.011 0.000 0.779 27 K CB -0.857 31.650 32.500 0.011 0.000 0.959 27 K HN 1.073 nan 8.250 nan 0.000 0.857 28 K N -3.690 116.716 120.400 0.010 0.000 4.636 28 K HA -0.348 3.972 4.320 0.000 0.000 0.209 28 K C 0.939 177.545 176.600 0.009 0.000 0.939 28 K CA 1.843 58.137 56.287 0.011 0.000 0.667 28 K CB -1.683 30.824 32.500 0.012 0.000 0.733 28 K HN 0.617 nan 8.250 nan 0.000 0.724 29 V N -2.526 117.392 119.914 0.008 0.000 0.516 29 V HA -0.416 3.704 4.120 0.000 0.000 0.092 29 V C 1.800 177.899 176.094 0.009 0.000 2.243 29 V CA 2.760 65.063 62.300 0.005 0.000 3.573 29 V CB -1.595 30.230 31.823 0.004 0.000 0.862 29 V HN 0.650 nan 8.190 nan 0.000 0.902 30 S N -0.585 115.122 115.700 0.011 0.000 2.382 30 S HA -0.233 4.237 4.470 0.000 0.000 0.228 30 S C 1.588 176.201 174.600 0.021 0.000 1.027 30 S CA 2.193 60.402 58.200 0.014 0.000 0.991 30 S CB -0.245 62.963 63.200 0.014 0.000 0.823 30 S HN 0.856 nan 8.310 nan 0.000 0.469 31 Q N 1.110 120.922 119.800 0.021 0.000 2.089 31 Q HA 0.168 4.508 4.340 0.000 0.000 0.195 31 Q C 2.613 178.631 176.000 0.030 0.000 0.963 31 Q CA 0.976 56.796 55.803 0.027 0.000 0.834 31 Q CB -0.483 28.267 28.738 0.021 0.000 0.906 31 Q HN 0.515 nan 8.270 nan 0.000 0.452 32 A N 1.801 124.633 122.820 0.020 0.000 1.881 32 A HA -0.241 4.079 4.320 0.000 0.000 0.219 32 A C 2.085 179.678 177.584 0.016 0.000 1.215 32 A CA 1.574 53.621 52.037 0.016 0.000 0.648 32 A CB -0.958 18.046 19.000 0.006 0.000 0.832 32 A HN 0.295 nan 8.150 nan 0.000 0.455 33 L N -0.234 120.996 121.223 0.011 0.000 2.081 33 L HA -0.199 4.141 4.340 0.000 0.000 0.212 33 L C 2.051 178.931 176.870 0.016 0.000 1.080 33 L CA 2.163 57.005 54.840 0.003 0.000 0.754 33 L CB -1.588 40.470 42.059 -0.000 0.000 0.893 33 L HN 0.453 nan 8.230 nan 0.000 0.433 34 D N -0.260 120.170 120.400 0.050 0.000 2.110 34 D HA -0.092 4.548 4.640 0.000 0.000 0.202 34 D C 2.345 178.727 176.300 0.136 0.000 0.975 34 D CA 0.789 54.859 54.000 0.117 0.000 0.839 34 D CB 0.058 40.935 40.800 0.128 0.000 0.996 34 D HN 0.274 nan 8.370 nan 0.000 0.464 35 I N 1.198 121.820 120.570 0.087 0.000 2.185 35 I HA -0.297 3.873 4.170 0.000 0.000 0.246 35 I C 2.429 178.588 176.117 0.069 0.000 1.088 35 I CA 0.996 62.342 61.300 0.076 0.000 1.347 35 I CB -0.282 37.744 38.000 0.044 0.000 1.041 35 I HN 0.010 nan 8.210 nan 0.000 0.415 36 L N -0.549 120.697 121.223 0.037 0.000 2.049 36 L HA -0.140 4.200 4.340 0.000 0.000 0.203 36 L C 2.675 179.534 176.870 -0.019 0.000 1.074 36 L CA 1.637 56.483 54.840 0.010 0.000 0.749 36 L CB -1.091 40.963 42.059 -0.009 0.000 0.907 36 L HN 0.205 nan 8.230 nan 0.000 0.439 37 T N -1.186 113.327 114.554 -0.068 0.000 2.918 37 T HA -0.221 4.129 4.350 0.000 0.000 0.271 37 T C 1.149 175.633 174.700 -0.360 0.000 1.104 37 T CA 1.580 63.548 62.100 -0.219 0.000 1.114 37 T CB -0.194 68.493 68.868 -0.302 0.000 0.855 37 T HN 0.333 nan 8.240 nan 0.000 0.518 38 Y N -0.319 119.979 120.300 -0.002 0.000 2.527 38 Y HA 0.323 4.873 4.550 -0.000 0.000 0.247 38 Y C 1.084 176.984 175.900 -0.001 0.000 1.138 38 Y CA -0.517 57.582 58.100 -0.001 0.000 1.228 38 Y CB 1.010 39.469 38.460 -0.001 0.000 1.252 38 Y HN 0.068 nan 8.280 nan 0.000 0.531 39 T N 1.200 115.818 114.554 0.107 0.000 3.016 39 T HA 0.214 4.564 4.350 0.000 0.000 0.335 39 T C -0.496 174.228 174.700 0.040 0.000 1.176 39 T CA -0.569 61.573 62.100 0.070 0.000 0.987 39 T CB -0.729 68.169 68.868 0.051 0.000 1.073 39 T HN 0.123 nan 8.240 nan 0.000 0.547 40 N N 4.447 123.173 118.700 0.043 0.000 2.434 40 N HA 0.259 4.999 4.740 0.000 0.000 0.268 40 N C -0.553 174.968 175.510 0.018 0.000 1.256 40 N CA 0.531 53.596 53.050 0.025 0.000 0.914 40 N CB 0.225 38.730 38.487 0.029 0.000 1.088 40 N HN 0.644 nan 8.380 nan 0.000 0.478 41 K N 2.002 122.408 120.400 0.011 0.000 2.474 41 K HA -0.019 4.301 4.320 0.000 0.000 0.313 41 K C 0.199 176.802 176.600 0.006 0.000 1.204 41 K CA -0.594 55.699 56.287 0.010 0.000 1.122 41 K CB 0.330 32.838 32.500 0.012 0.000 1.407 41 K HN 0.123 nan 8.250 nan 0.000 0.450 42 K N 2.767 123.171 120.400 0.005 0.000 2.184 42 K HA -0.250 4.070 4.320 0.000 0.000 0.210 42 K C 1.321 177.926 176.600 0.009 0.000 1.048 42 K CA 2.417 58.707 56.287 0.005 0.000 0.931 42 K CB -0.399 32.105 32.500 0.007 0.000 0.718 42 K HN 0.707 nan 8.250 nan 0.000 0.465 43 A N 0.786 123.612 122.820 0.010 0.000 2.009 43 A HA -0.195 4.125 4.320 0.000 0.000 0.222 43 A C 2.160 179.752 177.584 0.013 0.000 1.175 43 A CA 2.297 54.343 52.037 0.014 0.000 0.651 43 A CB -0.748 18.259 19.000 0.013 0.000 0.815 43 A HN 0.487 nan 8.150 nan 0.000 0.459 44 A N -0.199 122.624 122.820 0.006 0.000 2.263 44 A HA 0.361 4.681 4.320 0.000 0.000 0.205 44 A C 0.939 178.519 177.584 -0.007 0.000 1.226 44 A CA 0.646 52.682 52.037 -0.002 0.000 0.810 44 A CB -1.470 17.525 19.000 -0.009 0.000 0.784 44 A HN 1.048 nan 8.150 nan 0.000 0.486 45 V N -3.235 116.681 119.914 0.004 0.000 2.530 45 V HA 0.444 4.564 4.120 0.000 0.000 0.282 45 V C 0.969 177.064 176.094 0.002 0.000 1.048 45 V CA -0.037 62.264 62.300 0.001 0.000 0.997 45 V CB 0.186 32.021 31.823 0.020 0.000 0.987 45 V HN 0.549 nan 8.190 nan 0.000 0.477 46 L N 1.623 122.817 121.223 -0.048 0.000 5.360 46 L HA -0.280 4.060 4.340 0.000 0.000 0.435 46 L C 1.705 178.543 176.870 -0.052 0.000 0.974 46 L CA 1.306 56.082 54.840 -0.107 0.000 1.285 46 L CB -1.829 40.114 42.059 -0.193 0.000 1.652 46 L HN 0.586 nan 8.230 nan 0.000 0.666 47 V N -0.206 119.700 119.914 -0.014 0.000 2.307 47 V HA -0.263 3.857 4.120 0.000 0.000 0.245 47 V C 2.462 178.540 176.094 -0.028 0.000 1.045 47 V CA 2.424 64.718 62.300 -0.010 0.000 1.024 47 V CB -0.413 31.409 31.823 -0.001 0.000 0.651 47 V HN 0.584 nan 8.190 nan 0.000 0.449 48 K N 0.244 120.624 120.400 -0.033 0.000 2.217 48 K HA -0.151 4.169 4.320 0.000 0.000 0.202 48 K C 2.134 178.705 176.600 -0.048 0.000 1.051 48 K CA 1.324 57.588 56.287 -0.039 0.000 0.952 48 K CB -0.064 32.409 32.500 -0.044 0.000 0.736 48 K HN 0.358 nan 8.250 nan 0.000 0.453 49 K N 0.494 120.857 120.400 -0.063 0.000 2.007 49 K HA -0.089 4.231 4.320 0.000 0.000 0.206 49 K C 2.066 178.623 176.600 -0.072 0.000 1.047 49 K CA 1.506 57.745 56.287 -0.079 0.000 0.937 49 K CB -0.135 32.293 32.500 -0.121 0.000 0.718 49 K HN 0.166 nan 8.250 nan 0.000 0.438 50 V N 0.074 119.945 119.914 -0.070 0.000 2.469 50 V HA -0.209 3.911 4.120 0.000 0.000 0.251 50 V C 2.037 178.106 176.094 -0.041 0.000 1.064 50 V CA 1.409 63.679 62.300 -0.050 0.000 1.066 50 V CB -0.643 31.164 31.823 -0.027 0.000 0.667 50 V HN 0.150 nan 8.190 nan 0.000 0.461 51 L N 0.917 122.116 121.223 -0.040 0.000 2.109 51 L HA 0.009 4.349 4.340 0.000 0.000 0.207 51 L C 2.558 179.411 176.870 -0.029 0.000 1.086 51 L CA 1.886 56.706 54.840 -0.033 0.000 0.760 51 L CB -0.819 41.223 42.059 -0.029 0.000 0.910 51 L HN 0.403 nan 8.230 nan 0.000 0.437 52 E N -1.483 118.697 120.200 -0.034 0.000 2.110 52 E HA -0.201 4.149 4.350 0.000 0.000 0.193 52 E C 2.221 178.804 176.600 -0.028 0.000 0.988 52 E CA 1.278 57.660 56.400 -0.031 0.000 0.804 52 E CB -0.127 29.550 29.700 -0.038 0.000 0.745 52 E HN 0.448 nan 8.360 nan 0.000 0.458 53 S N 0.142 115.821 115.700 -0.035 0.000 2.362 53 S HA -0.054 4.416 4.470 0.000 0.000 0.221 53 S C 2.095 176.682 174.600 -0.021 0.000 1.032 53 S CA 0.890 59.071 58.200 -0.032 0.000 0.973 53 S CB -0.092 63.084 63.200 -0.040 0.000 0.849 53 S HN 0.322 nan 8.310 nan 0.000 0.465 54 A N 0.543 123.349 122.820 -0.022 0.000 2.024 54 A HA -0.029 4.291 4.320 0.000 0.000 0.220 54 A C 2.001 179.580 177.584 -0.008 0.000 1.164 54 A CA 1.401 53.428 52.037 -0.017 0.000 0.643 54 A CB -0.532 18.452 19.000 -0.027 0.000 0.806 54 A HN 0.558 nan 8.150 nan 0.000 0.451 55 I N -1.012 119.553 120.570 -0.009 0.000 2.585 55 I HA 0.042 4.212 4.170 0.000 0.000 0.254 55 I C 2.659 178.781 176.117 0.007 0.000 1.129 55 I CA 0.955 62.254 61.300 -0.001 0.000 1.455 55 I CB -0.286 37.711 38.000 -0.004 0.000 1.111 55 I HN 0.255 nan 8.210 nan 0.000 0.433 56 A N 0.294 123.116 122.820 0.003 0.000 1.940 56 A HA -0.269 4.051 4.320 0.000 0.000 0.219 56 A C 2.066 179.673 177.584 0.038 0.000 1.176 56 A CA 2.342 54.387 52.037 0.013 0.000 0.631 56 A CB -1.195 17.800 19.000 -0.007 0.000 0.814 56 A HN 0.586 nan 8.150 nan 0.000 0.446 57 N N 0.125 118.842 118.700 0.027 0.000 2.069 57 N HA -0.120 4.620 4.740 0.000 0.000 0.191 57 N C 1.991 177.537 175.510 0.061 0.000 1.031 57 N CA 1.114 54.193 53.050 0.049 0.000 0.852 57 N CB -0.300 38.203 38.487 0.027 0.000 1.018 57 N HN 0.497 nan 8.380 nan 0.000 0.423 58 A N 1.360 124.201 122.820 0.035 0.000 1.978 58 A HA -0.234 4.086 4.320 0.000 0.000 0.220 58 A C 2.084 179.685 177.584 0.028 0.000 1.170 58 A CA 1.373 53.426 52.037 0.026 0.000 0.636 58 A CB -0.492 18.517 19.000 0.015 0.000 0.810 58 A HN 0.432 nan 8.150 nan 0.000 0.448 59 E N -0.806 119.419 120.200 0.040 0.000 2.001 59 E HA -0.231 4.119 4.350 0.000 0.000 0.193 59 E C 1.964 178.597 176.600 0.055 0.000 0.994 59 E CA 1.004 57.429 56.400 0.042 0.000 0.815 59 E CB -0.562 29.166 29.700 0.047 0.000 0.770 59 E HN 0.778 nan 8.360 nan 0.000 0.453 60 H N 1.581 120.647 119.070 -0.006 0.000 2.716 60 H HA -0.119 4.437 4.556 0.000 0.000 0.303 60 H C 0.766 176.092 175.328 -0.004 0.000 1.022 60 H CA 1.944 57.989 56.048 -0.005 0.000 1.149 60 H CB -0.574 29.184 29.762 -0.006 0.000 1.499 60 H HN 0.227 nan 8.280 nan 0.000 0.698 61 N N 1.783 120.537 118.700 0.090 0.000 3.105 61 N HA 0.065 4.805 4.740 0.000 0.000 0.309 61 N C -0.955 174.554 175.510 -0.000 0.000 1.291 61 N CA 0.253 53.307 53.050 0.008 0.000 1.153 61 N CB -0.043 38.551 38.487 0.178 0.000 1.447 61 N HN 0.324 nan 8.380 nan 0.000 0.555 62 D N -2.568 117.813 120.400 -0.032 0.000 2.913 62 D HA 0.221 4.861 4.640 0.000 0.000 0.293 62 D C 0.019 176.306 176.300 -0.021 0.000 1.238 62 D CA -0.324 53.667 54.000 -0.015 0.000 0.738 62 D CB 0.679 41.483 40.800 0.008 0.000 1.254 62 D HN 0.181 nan 8.370 nan 0.000 0.429 63 G N 0.384 109.176 108.800 -0.013 0.000 2.908 63 G HA2 0.595 4.555 3.960 0.000 0.000 0.188 63 G HA3 0.595 4.555 3.960 0.000 0.000 0.188 63 G C 0.191 175.088 174.900 -0.004 0.000 1.903 63 G CA 1.366 46.458 45.100 -0.012 0.000 0.883 63 G HN 1.436 nan 8.290 nan 0.000 0.515 64 A N -1.554 121.265 122.820 -0.002 0.000 2.507 64 A HA -0.008 4.312 4.320 0.000 0.000 0.684 64 A C -0.209 177.376 177.584 0.002 0.000 0.218 64 A CA 1.070 53.108 52.037 0.001 0.000 0.164 64 A CB -1.132 17.870 19.000 0.004 0.000 3.954 64 A HN 0.580 nan 8.150 nan 0.000 0.547 65 D N -0.609 119.792 120.400 0.002 0.000 2.720 65 D HA 0.528 5.168 4.640 0.000 0.000 0.232 65 D C 1.479 177.781 176.300 0.004 0.000 1.173 65 D CA 0.164 54.165 54.000 0.003 0.000 1.082 65 D CB 0.419 41.221 40.800 0.002 0.000 1.235 65 D HN 0.721 nan 8.370 nan 0.000 0.636 66 I N 0.642 121.214 120.570 0.004 0.000 2.494 66 I HA -0.075 4.095 4.170 0.000 0.000 0.250 66 I C 1.075 177.195 176.117 0.005 0.000 1.112 66 I CA 1.241 62.544 61.300 0.005 0.000 1.438 66 I CB -0.192 37.811 38.000 0.005 0.000 1.111 66 I HN 0.090 nan 8.210 nan 0.000 0.431 67 D N 1.369 121.772 120.400 0.005 0.000 2.378 67 D HA -0.058 4.582 4.640 0.000 0.000 0.222 67 D C 0.535 176.838 176.300 0.005 0.000 0.980 67 D CA 0.577 54.580 54.000 0.005 0.000 0.907 67 D CB -0.236 40.567 40.800 0.005 0.000 0.899 67 D HN 0.461 nan 8.370 nan 0.000 0.527 68 D N 0.142 120.545 120.400 0.005 0.000 2.507 68 D HA 0.224 4.864 4.640 0.000 0.000 0.280 68 D C 0.660 176.963 176.300 0.005 0.000 1.219 68 D CA -0.539 53.464 54.000 0.005 0.000 1.085 68 D CB 1.002 41.805 40.800 0.004 0.000 1.134 68 D HN -0.260 nan 8.370 nan 0.000 0.583 69 L N -0.548 120.678 121.223 0.005 0.000 0.809 69 L HA -0.233 4.107 4.340 0.000 0.000 0.364 69 L C 0.487 177.360 176.870 0.005 0.000 1.004 69 L CA 0.833 55.676 54.840 0.005 0.000 1.222 69 L CB -1.030 41.031 42.059 0.003 0.000 0.271 69 L HN 0.747 nan 8.230 nan 0.000 0.176 70 K N 0.773 121.176 120.400 0.006 0.000 2.517 70 K HA 0.384 4.704 4.320 0.000 0.000 0.210 70 K C -0.035 176.568 176.600 0.006 0.000 1.166 70 K CA 0.012 56.303 56.287 0.007 0.000 1.030 70 K CB 1.028 33.534 32.500 0.009 0.000 0.974 70 K HN 0.374 nan 8.250 nan 0.000 0.585 71 V N 2.335 122.250 119.914 0.002 0.000 5.981 71 V HA -0.279 3.841 4.120 0.000 0.000 0.233 71 V C 1.534 177.632 176.094 0.006 0.000 0.653 71 V CA 1.430 63.728 62.300 -0.003 0.000 0.677 71 V CB -2.269 29.550 31.823 -0.008 0.000 0.632 71 V HN 0.595 nan 8.190 nan 0.000 0.464 72 T N -0.067 114.495 114.554 0.013 0.000 2.649 72 T HA -0.207 4.143 4.350 0.000 0.000 0.268 72 T C 0.909 175.632 174.700 0.038 0.000 1.036 72 T CA 2.575 64.691 62.100 0.026 0.000 1.157 72 T CB -0.029 68.859 68.868 0.033 0.000 0.861 72 T HN 0.619 nan 8.240 nan 0.000 0.445 73 K N 0.281 120.704 120.400 0.037 0.000 2.636 73 K HA 0.338 4.658 4.320 0.000 0.000 0.268 73 K C -1.148 175.458 176.600 0.010 0.000 0.958 73 K CA -0.627 55.698 56.287 0.064 0.000 0.875 73 K CB 1.162 33.741 32.500 0.131 0.000 1.382 73 K HN 0.490 nan 8.250 nan 0.000 0.405 74 I N -0.285 120.280 120.570 -0.008 0.000 2.957 74 I HA 0.891 5.061 4.170 0.000 0.000 0.310 74 I C -0.851 175.240 176.117 -0.043 0.000 1.063 74 I CA -1.047 60.139 61.300 -0.191 0.000 1.033 74 I CB 2.031 39.951 38.000 -0.132 0.000 1.230 74 I HN 0.486 nan 8.210 nan 0.000 0.447 75 F N 0.962 120.930 119.950 0.029 0.000 2.746 75 F HA 0.757 5.284 4.527 -0.000 0.000 0.311 75 F C -1.918 173.904 175.800 0.038 0.000 1.135 75 F CA -1.128 56.890 58.000 0.029 0.000 0.954 75 F CB 0.658 39.673 39.000 0.025 0.000 1.276 75 F HN 0.283 nan 8.300 nan 0.000 0.440 76 V N 1.497 121.579 119.914 0.281 0.000 2.604 76 V HA 0.588 4.708 4.120 0.000 0.000 0.305 76 V C -1.122 175.089 176.094 0.195 0.000 1.043 76 V CA -0.626 61.790 62.300 0.193 0.000 0.888 76 V CB 1.882 33.759 31.823 0.090 0.000 0.995 76 V HN 0.803 nan 8.190 nan 0.000 0.429 77 D N 1.936 122.448 120.400 0.186 0.000 2.340 77 D HA 0.402 5.042 4.640 0.000 0.000 0.240 77 D C -0.519 175.801 176.300 0.034 0.000 1.001 77 D CA -0.588 53.495 54.000 0.138 0.000 0.888 77 D CB 2.301 43.228 40.800 0.213 0.000 1.310 77 D HN 0.586 nan 8.370 nan 0.000 0.474 78 E N 0.252 120.450 120.200 -0.002 0.000 2.360 78 E HA 0.466 4.816 4.350 0.000 0.000 0.269 78 E C 0.209 176.719 176.600 -0.149 0.000 1.022 78 E CA -0.324 56.025 56.400 -0.086 0.000 0.887 78 E CB 1.150 30.820 29.700 -0.050 0.000 0.990 78 E HN 0.440 nan 8.360 nan 0.000 0.426 79 G N 2.369 110.968 108.800 -0.335 0.000 2.788 79 G HA2 0.380 4.340 3.960 0.000 0.000 0.293 79 G HA3 0.380 4.340 3.960 0.000 0.000 0.293 79 G C -2.591 172.149 174.900 -0.266 0.000 1.305 79 G CA -1.674 43.175 45.100 -0.418 0.000 1.005 79 G HN 0.259 nan 8.290 nan 0.000 0.496 80 P HA 0.094 nan 4.420 nan 0.000 0.254 80 P C 0.351 177.549 177.300 -0.170 0.000 1.467 80 P CA -0.038 62.981 63.100 -0.135 0.000 1.281 80 P CB -0.240 31.422 31.700 -0.063 0.000 1.754 81 S N 2.710 118.328 115.700 -0.137 0.000 2.585 81 S HA 0.345 4.815 4.470 0.000 0.000 0.273 81 S C 0.275 174.838 174.600 -0.062 0.000 1.339 81 S CA -0.848 57.286 58.200 -0.110 0.000 1.028 81 S CB 0.504 63.650 63.200 -0.090 0.000 0.906 81 S HN 0.307 nan 8.310 nan 0.000 0.528 82 M N 2.310 121.882 119.600 -0.045 0.000 2.235 82 M HA 0.357 4.837 4.480 0.000 0.000 0.351 82 M C -0.497 175.792 176.300 -0.019 0.000 1.178 82 M CA -0.108 55.179 55.300 -0.022 0.000 1.143 82 M CB 0.704 33.298 32.600 -0.010 0.000 1.530 82 M HN 0.631 nan 8.290 nan 0.000 0.461 83 K N 4.922 125.314 120.400 -0.013 0.000 2.367 83 K HA 0.487 4.807 4.320 0.000 0.000 0.263 83 K C -1.273 175.323 176.600 -0.007 0.000 1.000 83 K CA -0.423 55.858 56.287 -0.011 0.000 0.891 83 K CB 1.488 33.982 32.500 -0.010 0.000 1.117 83 K HN 0.942 nan 8.250 nan 0.000 0.443 84 R N 2.434 122.930 120.500 -0.006 0.000 2.923 84 R HA 0.555 4.894 4.340 0.000 0.000 0.252 84 R C -0.900 175.398 176.300 -0.004 0.000 1.130 84 R CA -0.946 55.152 56.100 -0.004 0.000 1.043 84 R CB 1.296 31.594 30.300 -0.003 0.000 1.205 84 R HN 0.694 nan 8.270 nan 0.000 0.495 85 I N 2.653 123.221 120.570 -0.003 0.000 2.608 85 I HA 0.334 4.504 4.170 0.000 0.000 0.295 85 I C -1.392 174.723 176.117 -0.002 0.000 1.049 85 I CA -0.968 60.331 61.300 -0.003 0.000 1.063 85 I CB 2.031 40.030 38.000 -0.002 0.000 1.248 85 I HN 0.815 nan 8.210 nan 0.000 0.424 86 M N 8.998 128.597 119.600 -0.002 0.000 2.436 86 M HA 0.489 4.969 4.480 0.000 0.000 0.331 86 M C -2.196 174.103 176.300 -0.002 0.000 1.135 86 M CA -1.155 54.144 55.300 -0.002 0.000 0.987 86 M CB 2.202 34.801 32.600 -0.002 0.000 1.687 86 M HN 0.270 nan 8.290 nan 0.000 0.445 87 P HA -0.047 nan 4.420 nan 0.000 0.202 87 P C -0.838 176.461 177.300 -0.001 0.000 1.121 87 P CA 0.892 63.992 63.100 -0.001 0.000 0.939 87 P CB 0.114 31.814 31.700 -0.001 0.000 0.761 88 R N -3.664 116.835 120.500 -0.001 0.000 3.528 88 R HA 0.031 4.371 4.340 0.000 0.000 0.389 88 R C -0.622 175.677 176.300 -0.001 0.000 0.757 88 R CA 0.544 56.643 56.100 -0.001 0.000 1.197 88 R CB -1.824 28.475 30.300 -0.001 0.000 2.101 88 R HN 0.300 nan 8.270 nan 0.000 0.473 89 A N 3.522 126.342 122.820 -0.001 0.000 2.475 89 A HA 0.431 4.751 4.320 0.000 0.000 0.239 89 A C -0.027 177.557 177.584 -0.001 0.000 1.087 89 A CA 1.088 53.125 52.037 -0.001 0.000 0.779 89 A CB 0.058 19.057 19.000 -0.001 0.000 1.036 89 A HN 0.731 nan 8.150 nan 0.000 0.506 90 K N -1.322 119.078 120.400 -0.001 0.000 1.394 90 K HA -0.197 4.123 4.320 0.000 0.000 0.710 90 K C 1.185 177.785 176.600 -0.001 0.000 1.860 90 K CA 1.174 57.461 56.287 -0.001 0.000 1.178 90 K CB -1.570 30.930 32.500 -0.001 0.000 2.111 90 K HN 1.429 nan 8.250 nan 0.000 0.526 91 G N 0.601 109.400 108.800 -0.001 0.000 2.509 91 G HA2 -0.193 3.767 3.960 0.000 0.000 0.218 91 G HA3 -0.193 3.767 3.960 0.000 0.000 0.218 91 G C 0.688 175.587 174.900 -0.001 0.000 1.124 91 G CA 0.829 45.929 45.100 -0.001 0.000 0.776 91 G HN 0.391 nan 8.290 nan 0.000 0.547 92 R N -0.066 120.433 120.500 -0.001 0.000 2.767 92 R HA 0.318 4.658 4.340 0.000 0.000 0.264 92 R C -0.126 176.174 176.300 -0.001 0.000 0.987 92 R CA 0.840 56.939 56.100 -0.001 0.000 1.114 92 R CB 0.174 30.473 30.300 -0.001 0.000 0.976 92 R HN 0.276 nan 8.270 nan 0.000 0.437 93 A N 1.778 124.598 122.820 -0.001 0.000 2.566 93 A HA 0.401 4.721 4.320 0.000 0.000 0.297 93 A C -1.714 175.869 177.584 -0.002 0.000 1.059 93 A CA -0.983 51.053 52.037 -0.002 0.000 0.691 93 A CB 1.692 20.692 19.000 -0.001 0.000 1.282 93 A HN 0.588 nan 8.150 nan 0.000 0.401 94 D N 0.875 121.274 120.400 -0.002 0.000 2.423 94 D HA 0.539 5.179 4.640 0.000 0.000 0.235 94 D C -0.551 175.747 176.300 -0.004 0.000 1.011 94 D CA -0.526 53.473 54.000 -0.003 0.000 0.963 94 D CB 1.181 41.979 40.800 -0.003 0.000 1.349 94 D HN 0.399 nan 8.370 nan 0.000 0.508 95 R N 1.097 121.594 120.500 -0.004 0.000 2.207 95 R HA 0.424 4.764 4.340 0.000 0.000 0.334 95 R C -0.166 176.130 176.300 -0.007 0.000 1.013 95 R CA -0.494 55.602 56.100 -0.005 0.000 0.858 95 R CB 0.729 31.026 30.300 -0.006 0.000 1.094 95 R HN 0.496 nan 8.270 nan 0.000 0.457 96 I N 4.358 124.924 120.570 -0.007 0.000 2.353 96 I HA 0.252 4.422 4.170 0.000 0.000 0.293 96 I C -0.655 175.455 176.117 -0.011 0.000 0.992 96 I CA -0.863 60.432 61.300 -0.008 0.000 1.268 96 I CB 0.854 38.850 38.000 -0.006 0.000 1.387 96 I HN 0.431 nan 8.210 nan 0.000 0.478 97 L N 7.991 129.206 121.223 -0.014 0.000 2.264 97 L HA 0.304 4.644 4.340 0.000 0.000 0.289 97 L C 0.913 177.771 176.870 -0.022 0.000 1.044 97 L CA -0.542 54.286 54.840 -0.019 0.000 0.807 97 L CB 1.249 43.295 42.059 -0.022 0.000 1.192 97 L HN 0.598 nan 8.230 nan 0.000 0.425 98 K N 2.362 122.748 120.400 -0.024 0.000 2.155 98 K HA 0.035 4.355 4.320 0.000 0.000 0.203 98 K C 0.080 176.658 176.600 -0.036 0.000 1.052 98 K CA 0.635 56.907 56.287 -0.025 0.000 0.948 98 K CB 0.148 32.636 32.500 -0.022 0.000 0.728 98 K HN 0.419 nan 8.250 nan 0.000 0.448 99 R N -0.841 119.629 120.500 -0.051 0.000 1.070 99 R HA -0.147 4.193 4.340 0.000 0.000 0.423 99 R C -0.672 175.571 176.300 -0.096 0.000 1.363 99 R CA 1.191 57.249 56.100 -0.069 0.000 1.323 99 R CB -2.031 28.238 30.300 -0.051 0.000 3.683 99 R HN 0.452 nan 8.270 nan 0.000 0.499 100 T N 0.084 114.549 114.554 -0.147 0.000 2.886 100 T HA 0.633 4.983 4.350 0.000 0.000 0.330 100 T C -1.394 173.130 174.700 -0.293 0.000 1.488 100 T CA 0.279 62.252 62.100 -0.213 0.000 1.054 100 T CB 1.258 69.949 68.868 -0.295 0.000 1.348 100 T HN 0.900 nan 8.240 nan 0.000 0.489 101 S N 2.229 117.737 115.700 -0.320 0.000 2.579 101 S HA 0.637 5.107 4.470 0.000 0.000 0.272 101 S C -1.664 172.712 174.600 -0.374 0.000 1.141 101 S CA -0.990 56.994 58.200 -0.360 0.000 0.843 101 S CB 1.314 64.425 63.200 -0.149 0.000 1.122 101 S HN 0.753 nan 8.310 nan 0.000 0.468 102 H N 1.995 121.058 119.070 -0.013 0.000 2.556 102 H HA 0.415 4.971 4.556 0.000 0.000 0.310 102 H C 0.894 176.245 175.328 0.039 0.000 1.057 102 H CA -0.731 55.328 56.048 0.018 0.000 1.264 102 H CB 0.623 30.418 29.762 0.056 0.000 1.404 102 H HN 0.453 nan 8.280 nan 0.000 0.462 103 I N 1.886 122.535 120.570 0.131 0.000 2.062 103 I HA -0.188 3.982 4.170 0.000 0.000 0.216 103 I C 0.587 176.707 176.117 0.005 0.000 1.036 103 I CA 1.162 62.510 61.300 0.080 0.000 1.339 103 I CB -0.897 37.171 38.000 0.114 0.000 1.093 103 I HN 0.652 nan 8.210 nan 0.000 0.389 104 T N 0.608 115.147 114.554 -0.026 0.000 0.618 104 T HA -0.035 4.315 4.350 0.000 0.000 0.766 104 T C -0.653 173.835 174.700 -0.353 0.000 0.991 104 T CA 0.191 62.197 62.100 -0.157 0.000 4.037 104 T CB -0.757 68.019 68.868 -0.152 0.000 2.281 104 T HN 0.534 nan 8.240 nan 0.000 0.395 105 V N 4.706 124.474 119.914 -0.244 0.000 2.808 105 V HA 0.886 5.006 4.120 0.000 0.000 0.308 105 V C -0.834 175.170 176.094 -0.149 0.000 1.099 105 V CA -0.183 61.976 62.300 -0.235 0.000 0.920 105 V CB 2.260 34.002 31.823 -0.134 0.000 1.014 105 V HN 1.339 nan 8.190 nan 0.000 0.425 106 V N 5.120 124.957 119.914 -0.129 0.000 2.531 106 V HA 0.673 4.793 4.120 0.000 0.000 0.301 106 V C 0.157 176.236 176.094 -0.025 0.000 1.034 106 V CA -0.065 62.205 62.300 -0.051 0.000 0.865 106 V CB 1.299 33.116 31.823 -0.011 0.000 0.995 106 V HN 1.177 nan 8.190 nan 0.000 0.424 107 V N 1.516 121.421 119.914 -0.014 0.000 3.170 107 V HA 0.137 4.257 4.120 0.000 0.000 0.354 107 V C 2.047 178.145 176.094 0.005 0.000 1.350 107 V CA 0.556 62.853 62.300 -0.005 0.000 1.244 107 V CB -0.876 30.944 31.823 -0.006 0.000 1.222 107 V HN 1.103 nan 8.190 nan 0.000 0.478 108 S N 0.022 115.729 115.700 0.011 0.000 2.423 108 S HA -0.275 4.195 4.470 0.000 0.000 0.238 108 S C 0.998 175.607 174.600 0.015 0.000 1.028 108 S CA 1.568 59.778 58.200 0.016 0.000 1.000 108 S CB -0.686 62.529 63.200 0.025 0.000 0.797 108 S HN 0.645 nan 8.310 nan 0.000 0.487 109 D N 2.096 122.505 120.400 0.015 0.000 2.367 109 D HA 0.272 4.912 4.640 0.000 0.000 0.255 109 D C 0.278 176.585 176.300 0.010 0.000 1.300 109 D CA -0.048 53.960 54.000 0.014 0.000 0.959 109 D CB 0.318 41.127 40.800 0.015 0.000 1.064 109 D HN 0.327 nan 8.370 nan 0.000 0.509 110 R N 0.000 120.506 120.500 0.010 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.105 56.100 0.008 0.000 0.921 110 R CB 0.000 30.304 30.300 0.007 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535