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 3pal_1_A DATA FIRST_RESID 1 DATA SEQUENCE SFAGXLKDAD VAAALAACSA ADSFKHKEFF AKVGLASKSL DDVKKAFYVI DATA SEQUENCE DQDKSGFIEE DELKLFLQNF SPSARALTDA ETKAFLADGD KDGDGMIGVD DATA SEQUENCE EFAAMIKA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.350 174.600 -0.417 0.000 1.055 1 S CA 0.000 58.067 58.200 -0.221 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 2 F N 3.431 123.381 119.950 -0.001 0.000 2.065 2 F HA -0.210 4.317 4.527 -0.000 0.000 0.288 2 F C 2.048 177.879 175.800 0.052 0.000 1.063 2 F CA 1.622 59.629 58.000 0.011 0.000 1.285 2 F CB -1.435 37.551 39.000 -0.023 0.000 0.980 2 F HN 0.546 nan 8.300 nan 0.000 0.493 3 A N 0.596 123.300 122.820 -0.193 0.000 2.379 3 A HA 0.546 4.866 4.320 -0.001 0.000 0.236 3 A C 1.437 178.991 177.584 -0.051 0.000 1.272 3 A CA 0.426 52.460 52.037 -0.006 0.000 0.886 3 A CB -1.269 17.753 19.000 0.038 0.000 0.962 3 A HN 1.279 nan 8.150 nan 0.000 0.504 7 K N -0.498 119.887 120.400 -0.025 0.000 2.206 7 K HA 0.459 4.779 4.320 -0.001 0.000 0.264 7 K C -0.417 176.181 176.600 -0.002 0.000 0.967 7 K CA -0.878 55.400 56.287 -0.015 0.000 0.844 7 K CB 2.198 34.690 32.500 -0.013 0.000 1.099 7 K HN 0.422 nan 8.250 nan 0.000 0.441 8 D N 1.982 122.388 120.400 0.010 0.000 2.585 8 D HA -0.354 4.286 4.640 -0.001 0.000 0.190 8 D C 1.679 177.993 176.300 0.024 0.000 1.057 8 D CA 2.799 56.816 54.000 0.029 0.000 0.900 8 D CB -0.050 40.764 40.800 0.023 0.000 0.900 8 D HN 0.751 nan 8.370 nan 0.000 0.463 9 A N 0.396 123.221 122.820 0.008 0.000 1.872 9 A HA -0.155 4.165 4.320 -0.001 0.000 0.214 9 A C 1.761 179.339 177.584 -0.009 0.000 1.187 9 A CA 1.678 53.716 52.037 0.002 0.000 0.614 9 A CB -0.292 18.706 19.000 -0.004 0.000 0.826 9 A HN 0.101 nan 8.150 nan 0.000 0.442 10 D N -0.131 120.256 120.400 -0.022 0.000 2.219 10 D HA -0.073 4.567 4.640 -0.001 0.000 0.205 10 D C 1.971 178.226 176.300 -0.074 0.000 0.970 10 D CA 1.263 55.231 54.000 -0.054 0.000 0.851 10 D CB -0.306 40.455 40.800 -0.065 0.000 0.943 10 D HN 0.258 nan 8.370 nan 0.000 0.488 11 V N 1.280 121.179 119.914 -0.026 0.000 2.488 11 V HA -0.098 4.022 4.120 -0.001 0.000 0.246 11 V C 2.491 178.610 176.094 0.041 0.000 1.046 11 V CA 1.519 63.823 62.300 0.006 0.000 1.053 11 V CB -0.549 31.358 31.823 0.141 0.000 0.679 11 V HN 0.168 nan 8.190 nan 0.000 0.458 12 A N -0.058 122.788 122.820 0.043 0.000 1.970 12 A HA 0.101 4.420 4.320 -0.001 0.000 0.216 12 A C 2.389 179.996 177.584 0.038 0.000 1.170 12 A CA 1.512 53.580 52.037 0.052 0.000 0.645 12 A CB -0.538 18.487 19.000 0.042 0.000 0.816 12 A HN 0.501 nan 8.150 nan 0.000 0.447 13 A N 0.440 123.267 122.820 0.013 0.000 1.841 13 A HA 0.076 4.396 4.320 -0.001 0.000 0.216 13 A C 2.557 180.146 177.584 0.009 0.000 1.199 13 A CA 2.476 54.513 52.037 0.000 0.000 0.621 13 A CB -1.322 17.661 19.000 -0.028 0.000 0.835 13 A HN 1.089 nan 8.150 nan 0.000 0.445 14 A N -0.868 121.941 122.820 -0.019 0.000 1.859 14 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 14 A C 2.051 179.728 177.584 0.155 0.000 1.198 14 A CA 1.984 54.021 52.037 -0.000 0.000 0.629 14 A CB -0.769 18.132 19.000 -0.165 0.000 0.830 14 A HN 0.437 nan 8.150 nan 0.000 0.446 15 L N -0.503 120.827 121.223 0.178 0.000 2.127 15 L HA -0.138 4.202 4.340 -0.001 0.000 0.211 15 L C 2.942 179.892 176.870 0.134 0.000 1.089 15 L CA 1.821 56.783 54.840 0.203 0.000 0.757 15 L CB -1.271 40.886 42.059 0.164 0.000 0.899 15 L HN 0.447 nan 8.230 nan 0.000 0.434 16 A N -0.890 121.984 122.820 0.091 0.000 1.898 16 A HA -0.100 4.220 4.320 -0.001 0.000 0.216 16 A C 2.456 180.078 177.584 0.063 0.000 1.181 16 A CA 1.536 53.612 52.037 0.065 0.000 0.620 16 A CB -0.766 18.260 19.000 0.043 0.000 0.819 16 A HN 0.381 nan 8.150 nan 0.000 0.442 17 A N -0.715 122.144 122.820 0.065 0.000 2.019 17 A HA -0.109 4.210 4.320 -0.001 0.000 0.219 17 A C 1.823 179.451 177.584 0.073 0.000 1.164 17 A CA 1.572 53.641 52.037 0.053 0.000 0.644 17 A CB -1.116 17.905 19.000 0.035 0.000 0.805 17 A HN 1.301 nan 8.150 nan 0.000 0.449 18 C N -1.400 117.976 119.300 0.127 0.000 2.660 18 C HA 0.550 5.010 4.460 -0.001 0.000 0.265 18 C C 1.706 176.776 174.990 0.134 0.000 1.573 18 C CA 0.052 59.158 59.018 0.147 0.000 1.751 18 C CB -1.219 26.684 27.740 0.272 0.000 3.033 18 C HN 0.479 nan 8.230 nan 0.000 0.511 19 S N 0.738 116.494 115.700 0.094 0.000 2.496 19 S HA 0.345 4.815 4.470 -0.001 0.000 0.224 19 S C 1.056 175.692 174.600 0.060 0.000 0.996 19 S CA 0.678 58.922 58.200 0.074 0.000 0.927 19 S CB -0.211 63.025 63.200 0.059 0.000 0.774 19 S HN 1.094 nan 8.310 nan 0.000 0.524 20 A N 1.683 124.537 122.820 0.057 0.000 2.371 20 A HA 0.720 5.039 4.320 -0.001 0.000 0.257 20 A C 0.585 178.202 177.584 0.055 0.000 1.089 20 A CA -0.185 51.880 52.037 0.046 0.000 0.794 20 A CB -0.146 18.875 19.000 0.035 0.000 1.029 20 A HN 0.709 nan 8.150 nan 0.000 0.488 21 A N 1.999 124.846 122.820 0.044 0.000 2.520 21 A HA 0.429 4.749 4.320 -0.001 0.000 0.245 21 A C 0.629 178.244 177.584 0.050 0.000 1.072 21 A CA 0.579 52.644 52.037 0.046 0.000 0.761 21 A CB -0.224 18.797 19.000 0.034 0.000 1.004 21 A HN 1.048 nan 8.150 nan 0.000 0.499 22 D N 0.611 121.052 120.400 0.068 0.000 3.076 22 D HA -0.179 4.461 4.640 -0.001 0.000 0.218 22 D C 1.051 177.384 176.300 0.055 0.000 1.156 22 D CA 1.632 55.671 54.000 0.066 0.000 0.921 22 D CB -1.232 39.594 40.800 0.043 0.000 1.113 22 D HN 0.895 nan 8.370 nan 0.000 0.418 23 S N -0.727 115.013 115.700 0.066 0.000 2.556 23 S HA 0.104 4.574 4.470 -0.001 0.000 0.216 23 S C 0.426 175.053 174.600 0.046 0.000 0.970 23 S CA -0.609 57.615 58.200 0.040 0.000 0.912 23 S CB 0.010 63.233 63.200 0.039 0.000 0.790 23 S HN 0.261 nan 8.310 nan 0.000 0.504 24 F N 3.969 123.902 119.950 -0.028 0.000 2.538 24 F HA 0.369 4.895 4.527 -0.001 0.000 0.371 24 F C 0.115 175.857 175.800 -0.096 0.000 1.087 24 F CA 0.043 58.007 58.000 -0.059 0.000 1.250 24 F CB 0.514 39.475 39.000 -0.066 0.000 1.110 24 F HN 0.110 nan 8.300 nan 0.000 0.570 25 K N 6.907 126.565 120.400 -1.236 0.000 2.601 25 K HA 0.153 4.473 4.320 -0.001 0.000 0.249 25 K C 0.509 176.270 176.600 -1.399 0.000 0.966 25 K CA -0.767 54.899 56.287 -1.035 0.000 0.827 25 K CB 1.193 33.361 32.500 -0.553 0.000 1.178 25 K HN 0.757 nan 8.250 nan 0.000 0.437 26 H N 1.996 120.384 119.070 -1.137 0.000 2.265 26 H HA -0.154 4.402 4.556 -0.001 0.000 0.293 26 H C 1.096 176.032 175.328 -0.653 0.000 1.089 26 H CA 1.303 56.700 56.048 -1.084 0.000 1.244 26 H CB -0.119 28.882 29.762 -1.269 0.000 1.355 26 H HN 0.410 nan 8.280 nan 0.000 0.485 27 K N 1.205 121.318 120.400 -0.478 0.000 2.217 27 K HA -0.057 4.263 4.320 -0.001 0.000 0.202 27 K C 2.164 178.714 176.600 -0.082 0.000 1.051 27 K CA 0.869 57.121 56.287 -0.058 0.000 0.952 27 K CB -0.051 32.382 32.500 -0.111 0.000 0.736 27 K HN 0.550 nan 8.250 nan 0.000 0.453 28 E N -1.015 119.039 120.200 -0.243 0.000 2.072 28 E HA -0.150 4.200 4.350 -0.001 0.000 0.191 28 E C 1.703 178.217 176.600 -0.145 0.000 0.985 28 E CA 0.927 57.211 56.400 -0.194 0.000 0.801 28 E CB -0.130 29.421 29.700 -0.249 0.000 0.750 28 E HN 0.224 nan 8.360 nan 0.000 0.452 29 F N 0.000 119.713 119.950 -0.396 0.000 2.293 29 F HA -0.004 4.523 4.527 0.000 0.000 0.297 29 F C 1.555 177.307 175.800 -0.081 0.000 1.089 29 F CA 0.901 58.752 58.000 -0.247 0.000 1.377 29 F CB -0.104 38.742 39.000 -0.256 0.000 1.051 29 F HN -0.065 nan 8.300 nan 0.000 0.511 30 F N 0.179 120.182 119.950 0.088 0.000 2.186 30 F HA -0.119 4.408 4.527 -0.001 0.000 0.299 30 F C 2.592 178.348 175.800 -0.074 0.000 1.090 30 F CA 0.510 58.530 58.000 0.033 0.000 1.307 30 F CB -0.699 38.340 39.000 0.065 0.000 1.019 30 F HN 0.105 nan 8.300 nan 0.000 0.489 31 A N 0.348 123.222 122.820 0.091 0.000 1.858 31 A HA -0.197 4.123 4.320 -0.001 0.000 0.216 31 A C 2.275 179.824 177.584 -0.058 0.000 1.190 31 A CA 1.434 53.472 52.037 0.002 0.000 0.617 31 A CB -0.617 18.366 19.000 -0.029 0.000 0.827 31 A HN 0.112 nan 8.150 nan 0.000 0.443 32 K N -0.701 119.627 120.400 -0.120 0.000 2.000 32 K HA -0.153 4.167 4.320 -0.001 0.000 0.218 32 K C 1.843 178.317 176.600 -0.210 0.000 1.053 32 K CA 1.816 57.998 56.287 -0.176 0.000 0.946 32 K CB -0.940 31.392 32.500 -0.279 0.000 0.723 32 K HN 0.279 nan 8.250 nan 0.000 0.446 33 V N -0.338 119.362 119.914 -0.357 0.000 3.380 33 V HA -0.025 4.095 4.120 -0.001 0.000 0.268 33 V C 1.222 177.230 176.094 -0.142 0.000 1.168 33 V CA 1.561 63.639 62.300 -0.370 0.000 1.156 33 V CB 0.145 31.504 31.823 -0.773 0.000 0.785 33 V HN 0.729 nan 8.190 nan 0.000 0.487 34 G N -0.641 108.113 108.800 -0.077 0.000 2.231 34 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.206 34 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.206 34 G C 0.565 175.487 174.900 0.038 0.000 0.996 34 G CA 0.305 45.397 45.100 -0.013 0.000 0.645 34 G HN 0.386 nan 8.290 nan 0.000 0.498 35 L N 1.605 122.884 121.223 0.092 0.000 2.313 35 L HA 0.655 4.994 4.340 -0.001 0.000 0.214 35 L C 2.742 179.643 176.870 0.053 0.000 1.119 35 L CA 2.482 57.406 54.840 0.140 0.000 0.809 35 L CB -0.260 41.986 42.059 0.311 0.000 0.933 35 L HN 0.572 nan 8.230 nan 0.000 0.449 36 A N -1.561 121.285 122.820 0.042 0.000 2.235 36 A HA 0.032 4.351 4.320 -0.001 0.000 0.208 36 A C 1.691 179.271 177.584 -0.006 0.000 1.172 36 A CA 0.911 52.943 52.037 -0.009 0.000 0.786 36 A CB -0.569 18.440 19.000 0.015 0.000 0.804 36 A HN 0.499 nan 8.150 nan 0.000 0.479 37 S N -1.338 114.366 115.700 0.008 0.000 2.809 37 S HA 0.379 4.848 4.470 -0.001 0.000 0.248 37 S C 0.006 174.616 174.600 0.015 0.000 1.071 37 S CA -0.685 57.518 58.200 0.005 0.000 1.059 37 S CB 0.281 63.483 63.200 0.002 0.000 0.923 37 S HN 0.125 nan 8.310 nan 0.000 0.516 38 K N 2.410 122.826 120.400 0.027 0.000 2.132 38 K HA 0.541 4.860 4.320 -0.001 0.000 0.241 38 K C 0.724 177.349 176.600 0.040 0.000 1.000 38 K CA -0.416 55.896 56.287 0.041 0.000 0.911 38 K CB 1.592 34.135 32.500 0.071 0.000 1.093 38 K HN 0.477 nan 8.250 nan 0.000 0.460 39 S N 0.632 116.359 115.700 0.046 0.000 2.634 39 S HA 0.109 4.578 4.470 -0.001 0.000 0.261 39 S C 1.187 175.822 174.600 0.057 0.000 1.271 39 S CA -0.554 57.672 58.200 0.043 0.000 0.985 39 S CB 0.372 63.596 63.200 0.040 0.000 0.968 39 S HN 0.493 nan 8.310 nan 0.000 0.568 40 L N 0.479 121.731 121.223 0.049 0.000 2.240 40 L HA 0.005 4.345 4.340 -0.001 0.000 0.211 40 L C 1.678 178.598 176.870 0.084 0.000 1.106 40 L CA 1.705 56.580 54.840 0.059 0.000 0.793 40 L CB -1.693 40.389 42.059 0.039 0.000 0.927 40 L HN 0.758 nan 8.230 nan 0.000 0.446 41 D N 0.536 120.982 120.400 0.077 0.000 2.116 41 D HA -0.217 4.422 4.640 -0.001 0.000 0.193 41 D C 1.690 178.068 176.300 0.130 0.000 0.998 41 D CA 1.556 55.612 54.000 0.094 0.000 0.836 41 D CB 0.105 40.948 40.800 0.072 0.000 0.951 41 D HN 0.357 nan 8.370 nan 0.000 0.449 42 D N -0.514 119.961 120.400 0.124 0.000 2.183 42 D HA -0.064 4.576 4.640 -0.001 0.000 0.203 42 D C 2.218 178.653 176.300 0.226 0.000 0.969 42 D CA 0.226 54.321 54.000 0.158 0.000 0.842 42 D CB -0.171 40.704 40.800 0.125 0.000 0.957 42 D HN 0.088 nan 8.370 nan 0.000 0.484 43 V N 1.329 121.366 119.914 0.206 0.000 2.594 43 V HA -0.211 3.908 4.120 -0.001 0.000 0.253 43 V C 2.204 178.523 176.094 0.374 0.000 1.069 43 V CA 1.408 63.882 62.300 0.291 0.000 1.082 43 V CB -0.344 31.584 31.823 0.174 0.000 0.680 43 V HN 0.220 nan 8.190 nan 0.000 0.469 44 K N 0.093 120.648 120.400 0.258 0.000 2.103 44 K HA -0.117 4.202 4.320 -0.001 0.000 0.204 44 K C 2.183 178.981 176.600 0.330 0.000 1.052 44 K CA 1.024 57.469 56.287 0.264 0.000 0.945 44 K CB -0.190 32.466 32.500 0.261 0.000 0.722 44 K HN 0.412 nan 8.250 nan 0.000 0.443 45 K N 0.922 121.498 120.400 0.293 0.000 2.097 45 K HA -0.087 4.232 4.320 -0.001 0.000 0.206 45 K C 2.262 179.047 176.600 0.309 0.000 1.049 45 K CA 1.094 57.562 56.287 0.302 0.000 0.933 45 K CB -0.169 32.483 32.500 0.253 0.000 0.717 45 K HN 0.120 nan 8.250 nan 0.000 0.442 46 A N 1.363 124.410 122.820 0.379 0.000 1.908 46 A HA -0.218 4.102 4.320 -0.001 0.000 0.218 46 A C 1.996 179.561 177.584 -0.032 0.000 1.181 46 A CA 1.445 53.702 52.037 0.367 0.000 0.627 46 A CB -0.737 18.638 19.000 0.625 0.000 0.818 46 A HN 0.393 nan 8.150 nan 0.000 0.445 47 F N -0.798 118.985 119.950 -0.279 0.000 2.134 47 F HA -0.157 4.369 4.527 -0.001 0.000 0.299 47 F C 1.821 177.269 175.800 -0.587 0.000 1.097 47 F CA 1.429 58.948 58.000 -0.801 0.000 1.264 47 F CB -0.440 38.038 39.000 -0.870 0.000 1.001 47 F HN 0.281 nan 8.300 nan 0.000 0.479 48 Y N -0.518 119.652 120.300 -0.217 0.000 2.578 48 Y HA 0.026 4.575 4.550 -0.001 0.000 0.297 48 Y C 2.045 177.736 175.900 -0.348 0.000 1.176 48 Y CA 0.480 58.411 58.100 -0.282 0.000 1.315 48 Y CB -0.463 37.977 38.460 -0.034 0.000 1.031 48 Y HN -0.043 nan 8.280 nan 0.000 0.524 49 V N -0.982 118.740 119.914 -0.320 0.000 2.795 49 V HA -0.136 3.984 4.120 -0.001 0.000 0.243 49 V C 1.908 177.719 176.094 -0.471 0.000 1.069 49 V CA 1.020 63.062 62.300 -0.430 0.000 1.089 49 V CB -0.049 31.312 31.823 -0.770 0.000 0.756 49 V HN 0.280 nan 8.190 nan 0.000 0.471 50 I N 0.396 120.663 120.570 -0.504 0.000 2.761 50 I HA -0.051 4.119 4.170 -0.001 0.000 0.261 50 I C 1.073 176.949 176.117 -0.401 0.000 1.198 50 I CA 0.779 61.837 61.300 -0.403 0.000 1.482 50 I CB -0.121 37.692 38.000 -0.312 0.000 1.100 50 I HN 0.275 nan 8.210 nan 0.000 0.445 51 D N 1.661 121.735 120.400 -0.543 0.000 2.600 51 D HA -0.019 4.621 4.640 -0.001 0.000 0.226 51 D C 1.353 177.507 176.300 -0.243 0.000 1.119 51 D CA 0.254 53.993 54.000 -0.435 0.000 1.051 51 D CB 0.298 40.736 40.800 -0.602 0.000 1.106 51 D HN 0.254 nan 8.370 nan 0.000 0.491 52 Q N 0.693 120.370 119.800 -0.205 0.000 2.170 52 Q HA -0.135 4.205 4.340 -0.001 0.000 0.203 52 Q C 0.755 176.690 176.000 -0.108 0.000 0.976 52 Q CA 1.336 57.044 55.803 -0.159 0.000 0.858 52 Q CB 0.164 28.818 28.738 -0.141 0.000 0.907 52 Q HN 0.535 nan 8.270 nan 0.000 0.433 53 D N -0.936 119.411 120.400 -0.088 0.000 2.342 53 D HA -0.018 4.622 4.640 -0.001 0.000 0.221 53 D C -0.165 176.114 176.300 -0.036 0.000 1.101 53 D CA -0.036 53.931 54.000 -0.054 0.000 0.837 53 D CB 0.307 41.085 40.800 -0.037 0.000 0.938 53 D HN -0.178 nan 8.370 nan 0.000 0.508 54 K N -0.270 120.104 120.400 -0.044 0.000 3.160 54 K HA -0.161 4.159 4.320 -0.001 0.000 0.280 54 K C 0.943 177.554 176.600 0.018 0.000 1.154 54 K CA 1.015 57.297 56.287 -0.009 0.000 0.822 54 K CB -2.954 29.534 32.500 -0.021 0.000 1.239 54 K HN 0.465 nan 8.250 nan 0.000 0.489 55 S N -1.663 114.054 115.700 0.028 0.000 2.562 55 S HA 0.287 4.757 4.470 -0.001 0.000 0.221 55 S C 1.518 176.150 174.600 0.054 0.000 0.975 55 S CA 0.751 58.998 58.200 0.077 0.000 0.918 55 S CB 0.596 63.875 63.200 0.132 0.000 0.772 55 S HN 0.956 nan 8.310 nan 0.000 0.531 56 G N 0.234 109.039 108.800 0.009 0.000 2.195 56 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.246 56 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.246 56 G C -0.159 174.605 174.900 -0.227 0.000 0.984 56 G CA 0.061 45.093 45.100 -0.113 0.000 0.633 56 G HN 0.509 nan 8.290 nan 0.000 0.525 57 F N 0.024 120.062 119.950 0.147 0.000 2.578 57 F HA 0.669 5.197 4.527 0.001 0.000 0.311 57 F C 0.325 176.105 175.800 -0.032 0.000 1.094 57 F CA -1.254 56.834 58.000 0.146 0.000 0.923 57 F CB 1.500 40.551 39.000 0.086 0.000 1.230 57 F HN -0.054 nan 8.300 nan 0.000 0.450 58 I N 2.538 123.171 120.570 0.105 0.000 2.308 58 I HA 0.207 4.377 4.170 -0.001 0.000 0.293 58 I C 0.045 176.171 176.117 0.015 0.000 1.078 58 I CA -0.158 61.109 61.300 -0.055 0.000 1.292 58 I CB 0.356 38.281 38.000 -0.124 0.000 1.423 58 I HN 0.575 nan 8.210 nan 0.000 0.493 59 E N 3.678 123.874 120.200 -0.007 0.000 2.376 59 E HA 0.041 4.391 4.350 -0.001 0.000 0.254 59 E C 0.893 177.460 176.600 -0.054 0.000 1.213 59 E CA -0.208 56.181 56.400 -0.019 0.000 0.945 59 E CB 0.564 30.254 29.700 -0.016 0.000 1.057 59 E HN 0.504 nan 8.360 nan 0.000 0.479 60 E N 0.264 120.432 120.200 -0.053 0.000 2.409 60 E HA -0.178 4.172 4.350 -0.001 0.000 0.198 60 E C 0.657 177.217 176.600 -0.067 0.000 1.024 60 E CA 1.164 57.524 56.400 -0.067 0.000 0.861 60 E CB 0.209 29.880 29.700 -0.050 0.000 0.788 60 E HN 0.498 nan 8.360 nan 0.000 0.521 61 D N -0.797 119.569 120.400 -0.057 0.000 2.392 61 D HA -0.080 4.560 4.640 -0.001 0.000 0.206 61 D C 1.135 177.399 176.300 -0.060 0.000 1.046 61 D CA 0.305 54.273 54.000 -0.052 0.000 0.865 61 D CB -0.168 40.607 40.800 -0.041 0.000 0.969 61 D HN 0.199 nan 8.370 nan 0.000 0.509 62 E N -0.209 119.948 120.200 -0.072 0.000 2.371 62 E HA 0.020 4.369 4.350 -0.001 0.000 0.194 62 E C 1.754 178.306 176.600 -0.080 0.000 1.012 62 E CA 0.008 56.357 56.400 -0.085 0.000 0.860 62 E CB 0.205 29.838 29.700 -0.112 0.000 0.811 62 E HN 0.120 nan 8.360 nan 0.000 0.502 63 L N 1.485 122.645 121.223 -0.105 0.000 2.179 63 L HA -0.081 4.258 4.340 -0.001 0.000 0.208 63 L C 2.051 178.861 176.870 -0.100 0.000 1.096 63 L CA 1.549 56.294 54.840 -0.159 0.000 0.779 63 L CB -0.016 41.871 42.059 -0.285 0.000 0.922 63 L HN -0.113 nan 8.230 nan 0.000 0.443 64 K N -0.940 119.414 120.400 -0.076 0.000 2.487 64 K HA 0.017 4.337 4.320 -0.001 0.000 0.192 64 K C 0.896 177.475 176.600 -0.034 0.000 1.027 64 K CA 0.957 57.213 56.287 -0.052 0.000 1.054 64 K CB -0.066 32.407 32.500 -0.043 0.000 0.824 64 K HN 0.406 nan 8.250 nan 0.000 0.510 65 L N 0.908 122.114 121.223 -0.028 0.000 2.910 65 L HA 0.219 4.559 4.340 -0.001 0.000 0.252 65 L C 1.027 177.883 176.870 -0.022 0.000 1.195 65 L CA -0.478 54.343 54.840 -0.032 0.000 1.003 65 L CB -0.168 41.860 42.059 -0.052 0.000 1.328 65 L HN 0.131 nan 8.230 nan 0.000 0.540 66 F N 1.115 120.996 119.950 -0.114 0.000 2.111 66 F HA -0.315 4.212 4.527 -0.001 0.000 0.300 66 F C 1.909 177.736 175.800 0.044 0.000 1.088 66 F CA 1.874 59.841 58.000 -0.054 0.000 1.243 66 F CB 0.135 39.074 39.000 -0.102 0.000 0.996 66 F HN 0.068 nan 8.300 nan 0.000 0.483 67 L N -0.601 120.578 121.223 -0.073 0.000 2.240 67 L HA -0.136 4.204 4.340 -0.001 0.000 0.211 67 L C 2.246 179.154 176.870 0.063 0.000 1.106 67 L CA 0.954 55.768 54.840 -0.044 0.000 0.793 67 L CB -0.534 41.488 42.059 -0.061 0.000 0.927 67 L HN 0.195 nan 8.230 nan 0.000 0.446 68 Q N -0.250 119.541 119.800 -0.015 0.000 2.435 68 Q HA -0.105 4.235 4.340 -0.001 0.000 0.207 68 Q C 1.559 177.529 176.000 -0.050 0.000 0.956 68 Q CA 0.685 56.483 55.803 -0.007 0.000 0.917 68 Q CB 0.100 28.817 28.738 -0.035 0.000 0.997 68 Q HN 0.523 nan 8.270 nan 0.000 0.497 69 N N -1.069 117.543 118.700 -0.146 0.000 2.396 69 N HA -0.087 4.653 4.740 -0.001 0.000 0.180 69 N C 0.613 175.924 175.510 -0.332 0.000 1.028 69 N CA 0.893 53.740 53.050 -0.339 0.000 0.893 69 N CB 0.164 38.301 38.487 -0.583 0.000 0.967 69 N HN 0.151 nan 8.380 nan 0.000 0.440 70 F N -0.786 119.191 119.950 0.045 0.000 2.343 70 F HA 0.264 4.791 4.527 -0.001 0.000 0.286 70 F C 1.014 176.882 175.800 0.113 0.000 1.057 70 F CA 0.056 58.162 58.000 0.176 0.000 1.365 70 F CB 0.201 39.322 39.000 0.201 0.000 1.114 70 F HN -0.221 nan 8.300 nan 0.000 0.545 71 S N 0.666 116.522 115.700 0.259 0.000 2.619 71 S HA 0.354 4.824 4.470 -0.001 0.000 0.280 71 S C -2.178 172.469 174.600 0.079 0.000 1.150 71 S CA -1.644 56.644 58.200 0.147 0.000 0.978 71 S CB 1.575 64.862 63.200 0.145 0.000 1.041 71 S HN -0.240 nan 8.310 nan 0.000 0.485 72 P HA -0.151 nan 4.420 nan 0.000 0.215 72 P C 1.562 178.875 177.300 0.021 0.000 1.157 72 P CA 1.815 64.927 63.100 0.020 0.000 0.874 72 P CB -0.259 31.450 31.700 0.016 0.000 0.790 73 S N -1.079 114.639 115.700 0.031 0.000 2.547 73 S HA 0.118 4.588 4.470 -0.001 0.000 0.235 73 S C 1.133 175.752 174.600 0.031 0.000 0.980 73 S CA 0.162 58.378 58.200 0.027 0.000 0.941 73 S CB -1.092 62.126 63.200 0.031 0.000 0.763 73 S HN 0.208 nan 8.310 nan 0.000 0.532 74 A N 2.297 125.142 122.820 0.042 0.000 2.409 74 A HA 0.456 4.775 4.320 -0.001 0.000 0.246 74 A C 0.657 178.256 177.584 0.025 0.000 1.099 74 A CA -0.629 51.436 52.037 0.047 0.000 0.789 74 A CB -0.007 19.035 19.000 0.071 0.000 1.053 74 A HN 0.803 nan 8.150 nan 0.000 0.503 75 R N 0.607 121.120 120.500 0.021 0.000 2.490 75 R HA 0.591 4.931 4.340 -0.001 0.000 0.278 75 R C 0.263 176.554 176.300 -0.015 0.000 1.069 75 R CA 0.044 56.148 56.100 0.006 0.000 1.080 75 R CB 0.502 30.810 30.300 0.013 0.000 1.030 75 R HN 0.833 nan 8.270 nan 0.000 0.491 76 A N 3.667 126.478 122.820 -0.015 0.000 2.536 76 A HA 0.130 4.449 4.320 -0.001 0.000 0.234 76 A C 0.280 177.842 177.584 -0.038 0.000 1.076 76 A CA -0.326 51.695 52.037 -0.026 0.000 0.769 76 A CB 0.022 19.012 19.000 -0.018 0.000 1.020 76 A HN 0.670 nan 8.150 nan 0.000 0.508 77 L N 1.508 122.697 121.223 -0.056 0.000 2.371 77 L HA 0.268 4.608 4.340 -0.001 0.000 0.272 77 L C 1.414 178.282 176.870 -0.003 0.000 1.124 77 L CA -0.332 54.478 54.840 -0.049 0.000 0.816 77 L CB 0.818 42.833 42.059 -0.073 0.000 1.129 77 L HN 0.999 nan 8.230 nan 0.000 0.448 78 T N -2.403 112.165 114.554 0.023 0.000 2.802 78 T HA 0.003 4.353 4.350 -0.001 0.000 0.305 78 T C 0.848 175.568 174.700 0.033 0.000 1.053 78 T CA -0.647 61.470 62.100 0.028 0.000 1.058 78 T CB 0.926 69.818 68.868 0.040 0.000 0.988 78 T HN 0.528 nan 8.240 nan 0.000 0.539 79 D N 0.791 121.207 120.400 0.026 0.000 2.219 79 D HA -0.037 4.602 4.640 -0.001 0.000 0.205 79 D C 2.199 178.523 176.300 0.040 0.000 0.970 79 D CA 1.353 55.368 54.000 0.024 0.000 0.851 79 D CB -0.336 40.473 40.800 0.016 0.000 0.943 79 D HN 0.756 nan 8.370 nan 0.000 0.488 80 A N 0.712 123.562 122.820 0.049 0.000 1.970 80 A HA -0.114 4.206 4.320 -0.001 0.000 0.216 80 A C 2.040 179.682 177.584 0.097 0.000 1.170 80 A CA 0.875 52.949 52.037 0.062 0.000 0.645 80 A CB -0.196 18.836 19.000 0.053 0.000 0.816 80 A HN 0.122 nan 8.150 nan 0.000 0.447 81 E N -0.746 119.521 120.200 0.112 0.000 2.152 81 E HA -0.083 4.267 4.350 -0.001 0.000 0.192 81 E C 1.643 178.377 176.600 0.223 0.000 0.983 81 E CA 1.397 57.910 56.400 0.187 0.000 0.818 81 E CB -0.046 29.768 29.700 0.190 0.000 0.758 81 E HN 0.582 nan 8.360 nan 0.000 0.467 82 T N 0.658 115.290 114.554 0.129 0.000 3.055 82 T HA -0.047 4.303 4.350 -0.001 0.000 0.265 82 T C 1.640 176.392 174.700 0.087 0.000 1.111 82 T CA 0.626 62.777 62.100 0.085 0.000 1.118 82 T CB 0.124 69.001 68.868 0.015 0.000 0.909 82 T HN 0.019 nan 8.240 nan 0.000 0.501 83 K N 0.777 121.234 120.400 0.095 0.000 2.323 83 K HA 0.267 4.587 4.320 -0.001 0.000 0.197 83 K C 2.280 178.942 176.600 0.103 0.000 1.043 83 K CA 0.475 56.806 56.287 0.074 0.000 0.997 83 K CB -0.023 32.509 32.500 0.054 0.000 0.807 83 K HN 0.259 nan 8.250 nan 0.000 0.497 84 A N 0.487 123.398 122.820 0.151 0.000 1.975 84 A HA -0.047 4.272 4.320 -0.001 0.000 0.215 84 A C 1.723 179.436 177.584 0.215 0.000 1.170 84 A CA 0.451 52.595 52.037 0.178 0.000 0.656 84 A CB -0.462 18.658 19.000 0.200 0.000 0.821 84 A HN 0.370 nan 8.150 nan 0.000 0.449 85 F N 0.152 120.101 119.950 -0.003 0.000 2.206 85 F HA -0.036 4.491 4.527 -0.001 0.000 0.298 85 F C 1.741 177.418 175.800 -0.205 0.000 1.090 85 F CA 1.205 59.032 58.000 -0.289 0.000 1.323 85 F CB -0.267 38.634 39.000 -0.165 0.000 1.028 85 F HN 0.227 nan 8.300 nan 0.000 0.492 86 L N 0.072 121.373 121.223 0.131 0.000 2.341 86 L HA 0.220 4.559 4.340 -0.001 0.000 0.214 86 L C 2.216 179.123 176.870 0.062 0.000 1.115 86 L CA 1.614 56.482 54.840 0.047 0.000 0.820 86 L CB -1.053 41.003 42.059 -0.005 0.000 0.944 86 L HN 0.045 nan 8.230 nan 0.000 0.452 87 A N -0.947 121.918 122.820 0.076 0.000 1.969 87 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 87 A C 2.103 179.732 177.584 0.076 0.000 1.169 87 A CA 1.709 53.789 52.037 0.071 0.000 0.635 87 A CB -0.591 18.457 19.000 0.081 0.000 0.810 87 A HN 0.541 nan 8.150 nan 0.000 0.445 88 D N -1.030 119.415 120.400 0.076 0.000 2.327 88 D HA 0.050 4.689 4.640 -0.001 0.000 0.205 88 D C 1.809 178.151 176.300 0.069 0.000 0.989 88 D CA 1.180 55.229 54.000 0.082 0.000 0.873 88 D CB -0.058 40.827 40.800 0.140 0.000 0.955 88 D HN 0.323 nan 8.370 nan 0.000 0.515 89 G N -0.379 108.471 108.800 0.082 0.000 2.545 89 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.212 89 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.212 89 G C 0.592 175.551 174.900 0.099 0.000 1.144 89 G CA -0.006 45.165 45.100 0.118 0.000 0.813 89 G HN 0.155 nan 8.290 nan 0.000 0.531 90 D N 0.405 120.851 120.400 0.078 0.000 2.564 90 D HA 0.233 4.873 4.640 -0.001 0.000 0.226 90 D C 1.454 177.783 176.300 0.049 0.000 1.149 90 D CA -0.376 53.662 54.000 0.063 0.000 0.994 90 D CB 0.385 41.210 40.800 0.042 0.000 1.029 90 D HN -0.131 nan 8.370 nan 0.000 0.517 91 K N 1.186 121.617 120.400 0.051 0.000 2.362 91 K HA -0.063 4.257 4.320 -0.001 0.000 0.200 91 K C 0.559 177.177 176.600 0.030 0.000 1.046 91 K CA 0.682 56.992 56.287 0.039 0.000 0.952 91 K CB 0.009 32.531 32.500 0.037 0.000 0.753 91 K HN 0.503 nan 8.250 nan 0.000 0.466 92 D N -1.148 119.270 120.400 0.029 0.000 2.340 92 D HA 0.135 4.775 4.640 -0.001 0.000 0.217 92 D C 0.845 177.148 176.300 0.004 0.000 1.081 92 D CA 0.286 54.296 54.000 0.017 0.000 0.842 92 D CB 0.009 40.821 40.800 0.020 0.000 0.934 92 D HN 0.105 nan 8.370 nan 0.000 0.511 93 G N 1.929 110.732 108.800 0.005 0.000 2.198 93 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.260 93 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.260 93 G C 0.484 175.370 174.900 -0.023 0.000 1.025 93 G CA 0.511 45.608 45.100 -0.004 0.000 0.769 93 G HN 0.536 nan 8.290 nan 0.000 0.507 94 D N -1.065 119.312 120.400 -0.038 0.000 2.349 94 D HA 0.363 5.002 4.640 -0.001 0.000 0.214 94 D C 1.813 178.058 176.300 -0.092 0.000 1.063 94 D CA 0.635 54.588 54.000 -0.078 0.000 0.847 94 D CB -0.422 40.301 40.800 -0.129 0.000 0.933 94 D HN 1.520 nan 8.370 nan 0.000 0.513 95 G N 0.056 108.821 108.800 -0.059 0.000 2.175 95 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.244 95 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.244 95 G C 0.144 175.013 174.900 -0.052 0.000 0.982 95 G CA 0.427 45.497 45.100 -0.051 0.000 0.641 95 G HN 0.493 nan 8.290 nan 0.000 0.527 96 M N -0.508 119.058 119.600 -0.056 0.000 2.622 96 M HA 0.718 5.197 4.480 -0.001 0.000 0.276 96 M C -0.615 175.734 176.300 0.081 0.000 1.265 96 M CA -1.140 54.154 55.300 -0.009 0.000 0.850 96 M CB 1.928 34.501 32.600 -0.045 0.000 1.720 96 M HN -0.085 nan 8.290 nan 0.000 0.465 97 I N 1.359 122.037 120.570 0.179 0.000 2.336 97 I HA 0.618 4.787 4.170 -0.001 0.000 0.292 97 I C 0.471 176.843 176.117 0.424 0.000 0.991 97 I CA -0.473 60.987 61.300 0.267 0.000 1.227 97 I CB 1.609 39.767 38.000 0.264 0.000 1.366 97 I HN 0.922 nan 8.210 nan 0.000 0.466 98 G N 3.881 112.876 108.800 0.326 0.000 2.531 98 G HA2 0.444 4.404 3.960 -0.001 0.000 0.313 98 G HA3 0.444 4.404 3.960 -0.001 0.000 0.313 98 G C 0.957 175.659 174.900 -0.330 0.000 1.238 98 G CA -0.520 44.672 45.100 0.153 0.000 0.994 98 G HN 0.419 nan 8.290 nan 0.000 0.493 99 V N 0.200 119.621 119.914 -0.822 0.000 2.255 99 V HA -0.157 3.962 4.120 -0.001 0.000 0.247 99 V C 2.360 178.216 176.094 -0.396 0.000 1.051 99 V CA 2.181 63.808 62.300 -1.123 0.000 1.018 99 V CB -0.590 30.738 31.823 -0.826 0.000 0.641 99 V HN 0.569 nan 8.190 nan 0.000 0.445 100 D N 0.002 120.275 120.400 -0.212 0.000 2.149 100 D HA -0.163 4.476 4.640 -0.001 0.000 0.198 100 D C 2.252 178.538 176.300 -0.024 0.000 0.990 100 D CA 1.463 55.415 54.000 -0.081 0.000 0.839 100 D CB -0.151 40.623 40.800 -0.044 0.000 0.948 100 D HN 0.615 nan 8.370 nan 0.000 0.460 101 E N -0.076 120.129 120.200 0.008 0.000 2.058 101 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 101 E C 2.018 178.690 176.600 0.120 0.000 0.997 101 E CA 0.531 56.974 56.400 0.071 0.000 0.801 101 E CB -0.265 29.506 29.700 0.118 0.000 0.746 101 E HN 0.258 nan 8.360 nan 0.000 0.450 102 F N 1.422 121.359 119.950 -0.022 0.000 2.043 102 F HA -0.314 4.212 4.527 -0.001 0.000 0.297 102 F C 2.368 178.158 175.800 -0.018 0.000 1.121 102 F CA 1.726 59.755 58.000 0.049 0.000 1.199 102 F CB -0.278 38.774 39.000 0.086 0.000 0.968 102 F HN -0.011 nan 8.300 nan 0.000 0.478 103 A N 0.450 123.320 122.820 0.083 0.000 1.873 103 A HA -0.245 4.075 4.320 -0.001 0.000 0.218 103 A C 2.380 179.915 177.584 -0.082 0.000 1.193 103 A CA 2.362 54.391 52.037 -0.014 0.000 0.629 103 A CB -1.742 17.264 19.000 0.010 0.000 0.826 103 A HN 0.594 nan 8.150 nan 0.000 0.447 104 A N -0.977 121.818 122.820 -0.041 0.000 1.903 104 A HA -0.271 4.049 4.320 -0.001 0.000 0.219 104 A C 2.320 179.867 177.584 -0.061 0.000 1.191 104 A CA 2.299 54.314 52.037 -0.036 0.000 0.638 104 A CB -0.541 18.457 19.000 -0.004 0.000 0.823 104 A HN 0.637 nan 8.150 nan 0.000 0.451 105 M N -1.706 117.839 119.600 -0.090 0.000 2.492 105 M HA 0.021 4.501 4.480 -0.001 0.000 0.262 105 M C 1.261 177.440 176.300 -0.203 0.000 1.090 105 M CA 1.066 56.315 55.300 -0.084 0.000 1.110 105 M CB -0.012 32.565 32.600 -0.038 0.000 1.407 105 M HN 0.344 nan 8.290 nan 0.000 0.470 106 I N 0.293 120.637 120.570 -0.376 0.000 2.703 106 I HA -0.069 4.100 4.170 -0.001 0.000 0.259 106 I C 1.506 177.498 176.117 -0.209 0.000 1.151 106 I CA 1.072 62.090 61.300 -0.470 0.000 1.470 106 I CB -0.027 37.622 38.000 -0.585 0.000 1.112 106 I HN 0.315 nan 8.210 nan 0.000 0.437 107 K N -1.711 118.599 120.400 -0.149 0.000 2.706 107 K HA -0.061 4.258 4.320 -0.001 0.000 0.394 107 K C 0.244 176.810 176.600 -0.057 0.000 0.521 107 K CA 0.591 56.831 56.287 -0.077 0.000 1.718 107 K CB -1.105 31.365 32.500 -0.051 0.000 0.868 107 K HN 0.293 nan 8.250 nan 0.000 0.459 108 A N 0.000 122.783 122.820 -0.061 0.000 2.254 108 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 108 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 108 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486