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 2a1b_1_B DATA FIRST_RESID 2 DATA SEQUENCE SIAVGMIETR GFPAVVEAAD SMVKAARVTL VGYEKIGSGR VTVIVRGDVS DATA SEQUENCE GVQASVSAGI EAANRVNGGE VLSTHIIARP HENLEYVLPI RYTEEVEQFR DATA SEQUENCE T 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.611 174.600 0.018 0.000 1.055 2 S CA 0.000 58.212 58.200 0.019 0.000 1.107 2 S CB 0.000 63.209 63.200 0.014 0.000 0.593 3 I N 1.094 121.681 120.570 0.029 0.000 3.275 3 I HA 0.304 4.474 4.170 0.000 0.000 0.345 3 I C 0.913 177.042 176.117 0.021 0.000 1.202 3 I CA 0.280 61.597 61.300 0.029 0.000 1.483 3 I CB -0.564 37.465 38.000 0.048 0.000 1.293 3 I HN 0.602 nan 8.210 nan 0.000 0.508 4 A N 5.499 128.327 122.820 0.014 0.000 2.630 4 A HA 0.132 4.452 4.320 0.000 0.000 0.231 4 A C 0.148 177.738 177.584 0.011 0.000 1.023 4 A CA 0.568 52.609 52.037 0.007 0.000 0.773 4 A CB 0.061 19.061 19.000 -0.001 0.000 0.923 4 A HN 1.234 nan 8.150 nan 0.000 0.497 5 V N 2.997 122.916 119.914 0.008 0.000 2.448 5 V HA 0.741 4.861 4.120 0.000 0.000 0.295 5 V C 0.459 176.560 176.094 0.012 0.000 1.025 5 V CA 0.404 62.711 62.300 0.013 0.000 0.859 5 V CB 1.500 33.331 31.823 0.013 0.000 0.988 5 V HN 1.509 nan 8.190 nan 0.000 0.431 6 G N 7.672 116.482 108.800 0.016 0.000 2.544 6 G HA2 0.695 4.655 3.960 0.000 0.000 0.313 6 G HA3 0.695 4.655 3.960 0.000 0.000 0.313 6 G C -0.792 174.125 174.900 0.029 0.000 1.316 6 G CA -0.728 44.381 45.100 0.014 0.000 0.944 6 G HN 1.071 nan 8.290 nan 0.000 0.489 7 M N 2.036 121.660 119.600 0.041 0.000 2.593 7 M HA 0.820 5.300 4.480 0.000 0.000 0.290 7 M C -1.684 174.646 176.300 0.051 0.000 1.244 7 M CA -1.224 54.105 55.300 0.049 0.000 0.857 7 M CB 2.957 35.590 32.600 0.056 0.000 1.738 7 M HN 0.441 nan 8.290 nan 0.000 0.461 8 I N 1.130 121.727 120.570 0.046 0.000 2.610 8 I HA 0.439 4.609 4.170 0.000 0.000 0.289 8 I C -1.355 174.787 176.117 0.042 0.000 1.163 8 I CA -0.105 61.219 61.300 0.040 0.000 1.044 8 I CB 2.314 40.329 38.000 0.025 0.000 1.251 8 I HN 1.069 nan 8.210 nan 0.000 0.424 9 E N 4.732 124.958 120.200 0.042 0.000 2.312 9 E HA 0.611 4.961 4.350 0.000 0.000 0.259 9 E C -1.118 175.504 176.600 0.037 0.000 1.122 9 E CA -0.235 56.192 56.400 0.045 0.000 0.922 9 E CB 1.670 31.393 29.700 0.039 0.000 1.109 9 E HN 0.652 nan 8.360 nan 0.000 0.442 10 T N 0.906 115.486 114.554 0.043 0.000 2.893 10 T HA 0.289 4.639 4.350 0.000 0.000 0.337 10 T C -1.716 173.012 174.700 0.046 0.000 1.587 10 T CA -0.684 61.436 62.100 0.033 0.000 1.066 10 T CB 1.024 69.902 68.868 0.016 0.000 1.414 10 T HN 0.456 nan 8.240 nan 0.000 0.488 11 R N 1.439 121.962 120.500 0.038 0.000 2.207 11 R HA 0.624 4.964 4.340 0.000 0.000 0.334 11 R C 0.185 176.515 176.300 0.051 0.000 1.013 11 R CA 1.037 57.164 56.100 0.045 0.000 0.858 11 R CB 0.582 30.902 30.300 0.033 0.000 1.094 11 R HN 1.157 nan 8.270 nan 0.000 0.457 12 G N 2.900 111.748 108.800 0.079 0.000 2.674 12 G HA2 -0.238 3.722 3.960 0.000 0.000 0.686 12 G HA3 -0.238 3.722 3.960 0.000 0.000 0.686 12 G C -0.539 174.440 174.900 0.132 0.000 1.195 12 G CA -0.442 44.717 45.100 0.098 0.000 0.776 12 G HN 0.551 nan 8.290 nan 0.000 0.654 13 F N 2.620 122.576 119.950 0.010 0.000 2.262 13 F HA 0.252 4.779 4.527 0.000 0.000 0.292 13 F C 0.038 175.816 175.800 -0.038 0.000 1.081 13 F CA 1.369 59.361 58.000 -0.013 0.000 1.355 13 F CB -0.278 38.712 39.000 -0.017 0.000 1.069 13 F HN 0.354 nan 8.300 nan 0.000 0.506 14 P HA -0.110 nan 4.420 nan 0.000 0.220 14 P C 1.236 178.426 177.300 -0.184 0.000 1.148 14 P CA 2.009 65.020 63.100 -0.149 0.000 0.803 14 P CB -0.200 31.495 31.700 -0.009 0.000 0.782 15 A N -1.036 121.709 122.820 -0.126 0.000 2.072 15 A HA -0.025 4.296 4.320 0.000 0.000 0.216 15 A C 2.222 179.725 177.584 -0.135 0.000 1.156 15 A CA 0.830 52.807 52.037 -0.100 0.000 0.701 15 A CB -1.332 17.640 19.000 -0.045 0.000 0.816 15 A HN 0.111 nan 8.150 nan 0.000 0.458 16 V N -0.399 119.395 119.914 -0.200 0.000 2.719 16 V HA -0.112 4.008 4.120 0.000 0.000 0.252 16 V C 2.331 178.248 176.094 -0.294 0.000 1.065 16 V CA 1.779 63.960 62.300 -0.199 0.000 1.086 16 V CB 0.019 31.744 31.823 -0.163 0.000 0.700 16 V HN 0.329 nan 8.190 nan 0.000 0.467 17 V N 0.124 119.759 119.914 -0.465 0.000 2.379 17 V HA -0.139 3.981 4.120 0.000 0.000 0.245 17 V C 2.518 178.477 176.094 -0.225 0.000 1.044 17 V CA 2.029 64.074 62.300 -0.425 0.000 1.036 17 V CB -0.589 30.907 31.823 -0.544 0.000 0.664 17 V HN 0.633 nan 8.190 nan 0.000 0.453 18 E N 1.123 121.212 120.200 -0.184 0.000 2.204 18 E HA -0.128 4.222 4.350 0.000 0.000 0.194 18 E C 2.023 178.572 176.600 -0.084 0.000 0.989 18 E CA 1.524 57.858 56.400 -0.111 0.000 0.824 18 E CB -0.363 29.283 29.700 -0.090 0.000 0.756 18 E HN 0.504 nan 8.360 nan 0.000 0.477 19 A N 0.621 123.387 122.820 -0.090 0.000 1.897 19 A HA 0.106 4.426 4.320 0.000 0.000 0.215 19 A C 2.417 179.971 177.584 -0.050 0.000 1.181 19 A CA 1.695 53.698 52.037 -0.057 0.000 0.620 19 A CB -0.836 18.135 19.000 -0.049 0.000 0.821 19 A HN 0.362 nan 8.150 nan 0.000 0.443 20 A N -0.233 122.545 122.820 -0.070 0.000 1.930 20 A HA -0.140 4.180 4.320 0.000 0.000 0.217 20 A C 1.807 179.366 177.584 -0.042 0.000 1.175 20 A CA 1.985 53.992 52.037 -0.050 0.000 0.627 20 A CB -0.601 18.357 19.000 -0.070 0.000 0.815 20 A HN 0.489 nan 8.150 nan 0.000 0.443 21 D N -0.673 119.692 120.400 -0.058 0.000 2.178 21 D HA -0.062 4.578 4.640 0.000 0.000 0.202 21 D C 2.110 178.392 176.300 -0.029 0.000 0.974 21 D CA 1.434 55.409 54.000 -0.043 0.000 0.841 21 D CB 0.112 40.881 40.800 -0.051 0.000 0.953 21 D HN 0.370 nan 8.370 nan 0.000 0.478 22 S N -0.583 115.098 115.700 -0.030 0.000 2.329 22 S HA -0.119 4.351 4.470 0.000 0.000 0.215 22 S C 2.041 176.633 174.600 -0.013 0.000 1.031 22 S CA 1.004 59.191 58.200 -0.021 0.000 0.985 22 S CB -0.296 62.891 63.200 -0.022 0.000 0.917 22 S HN 0.288 nan 8.310 nan 0.000 0.441 23 M N 0.974 120.568 119.600 -0.011 0.000 2.103 23 M HA -0.144 4.336 4.480 0.000 0.000 0.255 23 M C 2.223 178.523 176.300 0.001 0.000 1.074 23 M CA 1.394 56.692 55.300 -0.003 0.000 1.090 23 M CB -0.822 31.779 32.600 0.002 0.000 1.325 23 M HN 0.208 nan 8.290 nan 0.000 0.403 24 V N 0.128 120.043 119.914 0.001 0.000 2.913 24 V HA -0.207 3.913 4.120 0.000 0.000 0.260 24 V C 1.978 178.073 176.094 0.002 0.000 1.098 24 V CA 1.782 64.085 62.300 0.006 0.000 1.121 24 V CB -0.424 31.403 31.823 0.006 0.000 0.714 24 V HN 0.441 nan 8.190 nan 0.000 0.487 25 K N -0.370 120.028 120.400 -0.003 0.000 2.214 25 K HA 0.256 4.576 4.320 0.000 0.000 0.201 25 K C 2.127 178.725 176.600 -0.003 0.000 1.049 25 K CA 0.914 57.199 56.287 -0.004 0.000 0.978 25 K CB -0.170 32.325 32.500 -0.008 0.000 0.842 25 K HN 0.394 nan 8.250 nan 0.000 0.474 26 A N 1.382 124.200 122.820 -0.004 0.000 2.125 26 A HA 0.139 4.459 4.320 0.000 0.000 0.219 26 A C 0.879 178.462 177.584 -0.001 0.000 1.156 26 A CA 1.368 53.402 52.037 -0.004 0.000 0.671 26 A CB -0.161 18.836 19.000 -0.005 0.000 0.794 26 A HN 0.320 nan 8.150 nan 0.000 0.459 27 A N -1.754 121.066 122.820 0.001 0.000 2.557 27 A HA 0.661 4.981 4.320 0.000 0.000 0.292 27 A C -0.519 177.069 177.584 0.006 0.000 1.139 27 A CA -0.750 51.289 52.037 0.003 0.000 0.665 27 A CB 0.442 19.444 19.000 0.003 0.000 1.285 27 A HN 0.003 nan 8.150 nan 0.000 0.433 28 R N 0.942 121.446 120.500 0.008 0.000 4.496 28 R HA 0.295 4.635 4.340 0.000 0.000 0.211 28 R C -0.251 176.060 176.300 0.018 0.000 1.738 28 R CA 0.285 56.391 56.100 0.011 0.000 1.528 28 R CB -0.852 29.454 30.300 0.010 0.000 1.414 28 R HN 0.731 nan 8.270 nan 0.000 0.812 29 V N -2.248 117.678 119.914 0.021 0.000 2.715 29 V HA 0.567 4.687 4.120 0.000 0.000 0.310 29 V C 0.140 176.258 176.094 0.040 0.000 1.054 29 V CA -0.730 61.589 62.300 0.032 0.000 0.928 29 V CB 2.280 34.119 31.823 0.027 0.000 1.007 29 V HN 0.092 nan 8.190 nan 0.000 0.437 30 T N 5.782 120.373 114.554 0.063 0.000 2.743 30 T HA 0.469 4.819 4.350 0.000 0.000 0.292 30 T C -0.319 174.436 174.700 0.092 0.000 0.972 30 T CA -0.115 62.032 62.100 0.078 0.000 0.967 30 T CB 0.944 69.878 68.868 0.109 0.000 0.926 30 T HN 0.847 nan 8.240 nan 0.000 0.459 31 L N 6.939 128.206 121.223 0.074 0.000 2.530 31 L HA 0.170 4.510 4.340 0.000 0.000 0.273 31 L C 1.316 178.252 176.870 0.110 0.000 1.141 31 L CA 0.327 55.214 54.840 0.077 0.000 0.905 31 L CB 0.035 42.129 42.059 0.058 0.000 1.202 31 L HN 0.574 nan 8.230 nan 0.000 0.473 32 V N 2.917 122.900 119.914 0.116 0.000 2.649 32 V HA 0.629 4.749 4.120 0.000 0.000 0.248 32 V C 0.922 177.087 176.094 0.119 0.000 1.054 32 V CA 0.943 63.323 62.300 0.133 0.000 1.073 32 V CB -0.849 31.018 31.823 0.074 0.000 0.699 32 V HN 0.999 nan 8.190 nan 0.000 0.463 33 G N -0.587 108.284 108.800 0.117 0.000 2.328 33 G HA2 0.440 4.400 3.960 0.000 0.000 0.295 33 G HA3 0.440 4.400 3.960 0.000 0.000 0.295 33 G C -1.884 173.135 174.900 0.198 0.000 1.413 33 G CA -0.287 44.902 45.100 0.148 0.000 0.817 33 G HN 1.040 nan 8.290 nan 0.000 0.546 34 Y N -0.085 120.251 120.300 0.060 0.000 2.361 34 Y HA 0.845 5.395 4.550 0.000 0.000 0.337 34 Y C -0.639 175.300 175.900 0.064 0.000 0.965 34 Y CA -1.258 56.882 58.100 0.067 0.000 1.091 34 Y CB 2.497 41.017 38.460 0.099 0.000 1.182 34 Y HN 0.594 nan 8.280 nan 0.000 0.450 35 E N 3.612 123.772 120.200 -0.067 0.000 2.179 35 E HA 0.429 4.779 4.350 0.000 0.000 0.275 35 E C -1.630 174.896 176.600 -0.123 0.000 0.945 35 E CA -0.841 55.459 56.400 -0.166 0.000 0.792 35 E CB 1.290 30.956 29.700 -0.058 0.000 1.125 35 E HN 0.690 nan 8.360 nan 0.000 0.397 36 K N 4.464 124.759 120.400 -0.176 0.000 2.339 36 K HA 0.328 4.648 4.320 0.000 0.000 0.264 36 K C 0.012 176.589 176.600 -0.040 0.000 0.986 36 K CA -0.317 55.929 56.287 -0.069 0.000 0.866 36 K CB 1.128 33.570 32.500 -0.097 0.000 1.103 36 K HN 0.440 nan 8.250 nan 0.000 0.441 37 I N 1.458 122.025 120.570 -0.005 0.000 3.783 37 I HA 0.140 4.310 4.170 0.000 0.000 0.310 37 I C 0.789 176.905 176.117 -0.001 0.000 1.274 37 I CA -0.020 61.277 61.300 -0.006 0.000 1.294 37 I CB -0.067 37.934 38.000 0.002 0.000 1.051 37 I HN 0.853 nan 8.210 nan 0.000 0.435 38 G N 0.603 109.409 108.800 0.010 0.000 2.719 38 G HA2 0.106 4.066 3.960 0.000 0.000 0.686 38 G HA3 0.106 4.066 3.960 0.000 0.000 0.686 38 G C 0.216 175.127 174.900 0.018 0.000 1.201 38 G CA -0.338 44.769 45.100 0.011 0.000 0.768 38 G HN 0.731 nan 8.290 nan 0.000 0.629 39 S N -0.514 115.198 115.700 0.020 0.000 4.035 39 S HA 0.273 4.743 4.470 0.000 0.000 0.339 39 S C 2.627 177.246 174.600 0.032 0.000 1.040 39 S CA 1.352 59.565 58.200 0.021 0.000 0.972 39 S CB -1.328 61.882 63.200 0.015 0.000 0.855 39 S HN 3.255 nan 8.310 nan 0.000 0.496 40 G N 0.721 109.547 108.800 0.043 0.000 2.205 40 G HA2 -0.340 3.620 3.960 0.000 0.000 0.269 40 G HA3 -0.340 3.620 3.960 0.000 0.000 0.269 40 G C -0.061 174.883 174.900 0.072 0.000 0.977 40 G CA 0.834 45.969 45.100 0.059 0.000 0.652 40 G HN 0.984 nan 8.290 nan 0.000 0.539 41 R N -0.195 120.343 120.500 0.063 0.000 2.297 41 R HA 0.585 4.926 4.340 0.000 0.000 0.308 41 R C -0.150 176.206 176.300 0.094 0.000 1.029 41 R CA -0.020 56.119 56.100 0.066 0.000 0.929 41 R CB 2.016 32.341 30.300 0.042 0.000 1.046 41 R HN 0.703 nan 8.270 nan 0.000 0.461 42 V N -1.074 118.911 119.914 0.118 0.000 2.711 42 V HA 0.466 4.586 4.120 0.000 0.000 0.304 42 V C -0.439 175.747 176.094 0.152 0.000 1.097 42 V CA -0.836 61.570 62.300 0.177 0.000 0.906 42 V CB 1.969 33.988 31.823 0.327 0.000 1.015 42 V HN 0.698 nan 8.190 nan 0.000 0.427 43 T N 3.314 117.952 114.554 0.140 0.000 2.929 43 T HA 0.760 5.110 4.350 0.000 0.000 0.284 43 T C -0.397 174.394 174.700 0.152 0.000 1.014 43 T CA -0.588 61.578 62.100 0.110 0.000 1.051 43 T CB 2.024 70.932 68.868 0.068 0.000 1.028 43 T HN 0.765 nan 8.240 nan 0.000 0.485 44 V N 2.773 122.750 119.914 0.106 0.000 2.588 44 V HA 0.524 4.644 4.120 0.000 0.000 0.304 44 V C -0.621 175.518 176.094 0.075 0.000 1.042 44 V CA -0.779 61.584 62.300 0.105 0.000 0.877 44 V CB 1.466 33.323 31.823 0.055 0.000 0.996 44 V HN 0.724 nan 8.190 nan 0.000 0.425 45 I N 5.890 126.508 120.570 0.080 0.000 2.433 45 I HA 0.742 4.912 4.170 0.000 0.000 0.292 45 I C -0.297 175.854 176.117 0.056 0.000 1.001 45 I CA -0.949 60.386 61.300 0.058 0.000 1.119 45 I CB 1.936 39.965 38.000 0.047 0.000 1.289 45 I HN 0.471 nan 8.210 nan 0.000 0.438 46 V N 2.882 122.823 119.914 0.046 0.000 3.126 46 V HA 0.782 4.902 4.120 0.000 0.000 0.314 46 V C -0.716 175.406 176.094 0.046 0.000 1.138 46 V CA -0.779 61.550 62.300 0.050 0.000 1.034 46 V CB 2.341 34.188 31.823 0.039 0.000 1.075 46 V HN 0.694 nan 8.190 nan 0.000 0.442 47 R N 0.426 120.963 120.500 0.062 0.000 2.673 47 R HA 0.920 5.260 4.340 0.000 0.000 0.281 47 R C -0.019 176.319 176.300 0.064 0.000 0.991 47 R CA 0.078 56.216 56.100 0.064 0.000 0.896 47 R CB 1.565 31.922 30.300 0.095 0.000 1.201 47 R HN 1.573 nan 8.270 nan 0.000 0.457 48 G N 1.031 109.861 108.800 0.049 0.000 2.335 48 G HA2 0.155 4.115 3.960 0.000 0.000 0.291 48 G HA3 0.155 4.115 3.960 0.000 0.000 0.291 48 G C -1.418 173.499 174.900 0.028 0.000 1.261 48 G CA -0.824 44.300 45.100 0.041 0.000 0.871 48 G HN 0.384 nan 8.290 nan 0.000 0.491 49 D N -1.083 119.329 120.400 0.020 0.000 2.352 49 D HA 0.310 4.950 4.640 0.000 0.000 0.238 49 D C 1.689 177.992 176.300 0.005 0.000 1.286 49 D CA 0.414 54.421 54.000 0.012 0.000 0.923 49 D CB 1.550 42.355 40.800 0.008 0.000 1.146 49 D HN 0.476 nan 8.370 nan 0.000 0.471 50 V N 0.690 120.604 119.914 -0.000 0.000 2.307 50 V HA -0.206 3.914 4.120 0.000 0.000 0.245 50 V C 1.812 177.900 176.094 -0.010 0.000 1.045 50 V CA 2.492 64.787 62.300 -0.008 0.000 1.024 50 V CB -0.598 31.219 31.823 -0.011 0.000 0.651 50 V HN 0.666 nan 8.190 nan 0.000 0.449 51 S N -0.171 115.525 115.700 -0.007 0.000 2.453 51 S HA 0.079 4.549 4.470 0.000 0.000 0.231 51 S C 1.957 176.554 174.600 -0.005 0.000 1.005 51 S CA 0.967 59.162 58.200 -0.007 0.000 0.949 51 S CB -0.459 62.738 63.200 -0.006 0.000 0.774 51 S HN 0.740 nan 8.310 nan 0.000 0.510 52 G N 1.488 110.287 108.800 -0.001 0.000 2.395 52 G HA2 -0.024 3.936 3.960 0.000 0.000 0.214 52 G HA3 -0.024 3.936 3.960 0.000 0.000 0.214 52 G C 1.344 176.245 174.900 0.002 0.000 1.177 52 G CA 0.663 45.764 45.100 0.002 0.000 0.794 52 G HN 0.434 nan 8.290 nan 0.000 0.532 53 V N 0.445 120.360 119.914 0.002 0.000 2.720 53 V HA -0.180 3.940 4.120 0.000 0.000 0.256 53 V C 2.737 178.826 176.094 -0.008 0.000 1.082 53 V CA 1.936 64.236 62.300 0.001 0.000 1.101 53 V CB -0.223 31.600 31.823 0.001 0.000 0.693 53 V HN 0.384 nan 8.190 nan 0.000 0.479 54 Q N -0.328 119.464 119.800 -0.013 0.000 1.946 54 Q HA -0.056 4.284 4.340 0.000 0.000 0.199 54 Q C 2.459 178.452 176.000 -0.013 0.000 0.979 54 Q CA 1.561 57.353 55.803 -0.019 0.000 0.834 54 Q CB -0.488 28.238 28.738 -0.020 0.000 0.899 54 Q HN 0.574 nan 8.270 nan 0.000 0.431 55 A N 0.637 123.451 122.820 -0.009 0.000 2.023 55 A HA -0.312 4.008 4.320 0.000 0.000 0.223 55 A C 2.135 179.716 177.584 -0.006 0.000 1.180 55 A CA 2.443 54.476 52.037 -0.007 0.000 0.659 55 A CB -0.913 18.084 19.000 -0.005 0.000 0.817 55 A HN 0.547 nan 8.150 nan 0.000 0.466 56 S N -1.396 114.301 115.700 -0.004 0.000 2.421 56 S HA 0.002 4.472 4.470 0.000 0.000 0.224 56 S C 1.639 176.237 174.600 -0.004 0.000 1.035 56 S CA 0.974 59.173 58.200 -0.003 0.000 0.953 56 S CB -0.612 62.589 63.200 0.002 0.000 0.810 56 S HN 0.257 nan 8.310 nan 0.000 0.497 57 V N 2.400 122.311 119.914 -0.004 0.000 2.626 57 V HA -0.103 4.017 4.120 0.000 0.000 0.252 57 V C 2.652 178.743 176.094 -0.006 0.000 1.067 57 V CA 1.746 64.044 62.300 -0.004 0.000 1.081 57 V CB -0.993 30.825 31.823 -0.008 0.000 0.686 57 V HN 0.519 nan 8.190 nan 0.000 0.468 58 S N 0.677 116.372 115.700 -0.008 0.000 2.355 58 S HA -0.147 4.323 4.470 0.000 0.000 0.210 58 S C 2.314 176.910 174.600 -0.007 0.000 1.035 58 S CA 1.373 59.569 58.200 -0.008 0.000 1.011 58 S CB -0.775 62.420 63.200 -0.009 0.000 1.000 58 S HN 0.619 nan 8.310 nan 0.000 0.423 59 A N 1.824 124.640 122.820 -0.008 0.000 1.881 59 A HA -0.150 4.170 4.320 0.000 0.000 0.219 59 A C 2.390 179.968 177.584 -0.011 0.000 1.215 59 A CA 2.372 54.404 52.037 -0.009 0.000 0.648 59 A CB -1.886 17.109 19.000 -0.009 0.000 0.832 59 A HN 0.589 nan 8.150 nan 0.000 0.455 60 G N -0.110 108.684 108.800 -0.011 0.000 2.624 60 G HA2 -0.355 3.605 3.960 0.000 0.000 0.221 60 G HA3 -0.355 3.605 3.960 0.000 0.000 0.221 60 G C 1.510 176.402 174.900 -0.014 0.000 1.169 60 G CA 1.502 46.593 45.100 -0.014 0.000 0.771 60 G HN 0.571 nan 8.290 nan 0.000 0.598 61 I N 0.158 120.723 120.570 -0.008 0.000 2.226 61 I HA -0.144 4.026 4.170 0.000 0.000 0.245 61 I C 2.756 178.868 176.117 -0.008 0.000 1.100 61 I CA 1.345 62.641 61.300 -0.006 0.000 1.374 61 I CB -0.315 37.684 38.000 -0.001 0.000 1.057 61 I HN 0.273 nan 8.210 nan 0.000 0.413 62 E N 0.800 120.995 120.200 -0.008 0.000 2.106 62 E HA -0.184 4.166 4.350 0.000 0.000 0.192 62 E C 2.349 178.941 176.600 -0.012 0.000 0.984 62 E CA 1.196 57.591 56.400 -0.009 0.000 0.806 62 E CB -0.043 29.653 29.700 -0.008 0.000 0.750 62 E HN 0.503 nan 8.360 nan 0.000 0.458 63 A N 1.196 124.007 122.820 -0.016 0.000 1.930 63 A HA -0.047 4.274 4.320 0.000 0.000 0.217 63 A C 2.316 179.885 177.584 -0.025 0.000 1.175 63 A CA 1.475 53.500 52.037 -0.021 0.000 0.627 63 A CB -0.424 18.561 19.000 -0.024 0.000 0.815 63 A HN 0.299 nan 8.150 nan 0.000 0.443 64 A N 0.479 123.284 122.820 -0.026 0.000 1.858 64 A HA -0.198 4.122 4.320 0.000 0.000 0.216 64 A C 1.943 179.514 177.584 -0.022 0.000 1.190 64 A CA 1.678 53.696 52.037 -0.030 0.000 0.617 64 A CB -0.664 18.320 19.000 -0.027 0.000 0.827 64 A HN 0.532 nan 8.150 nan 0.000 0.443 65 N N -0.366 118.326 118.700 -0.014 0.000 2.223 65 N HA -0.114 4.626 4.740 0.000 0.000 0.185 65 N C 1.675 177.180 175.510 -0.009 0.000 1.016 65 N CA 0.904 53.949 53.050 -0.009 0.000 0.863 65 N CB -0.335 38.148 38.487 -0.005 0.000 0.983 65 N HN 0.464 nan 8.380 nan 0.000 0.429 66 R N 0.614 121.107 120.500 -0.012 0.000 2.280 66 R HA 0.073 4.413 4.340 0.000 0.000 0.207 66 R C 0.171 176.463 176.300 -0.013 0.000 1.043 66 R CA -0.018 56.076 56.100 -0.011 0.000 1.006 66 R CB 0.172 30.465 30.300 -0.012 0.000 0.885 66 R HN -0.022 nan 8.270 nan 0.000 0.467 67 V N 2.526 122.430 119.914 -0.017 0.000 2.843 67 V HA -0.066 4.054 4.120 0.000 0.000 0.305 67 V C 0.844 176.932 176.094 -0.011 0.000 1.065 67 V CA -0.105 62.184 62.300 -0.019 0.000 1.116 67 V CB 0.893 32.699 31.823 -0.029 0.000 0.968 67 V HN 0.320 nan 8.190 nan 0.000 0.487 68 N N 3.844 122.539 118.700 -0.008 0.000 3.063 68 N HA 0.081 4.821 4.740 0.000 0.000 0.327 68 N C 0.948 176.458 175.510 0.001 0.000 1.225 68 N CA 0.941 53.989 53.050 -0.002 0.000 1.184 68 N CB 0.269 38.756 38.487 -0.000 0.000 1.438 68 N HN 1.063 nan 8.380 nan 0.000 0.555 69 G N -0.977 107.823 108.800 0.001 0.000 2.507 69 G HA2 -0.145 3.815 3.960 0.000 0.000 0.205 69 G HA3 -0.145 3.815 3.960 0.000 0.000 0.205 69 G C 0.389 175.291 174.900 0.003 0.000 0.996 69 G CA -0.406 44.698 45.100 0.005 0.000 0.776 69 G HN 0.544 nan 8.290 nan 0.000 0.532 70 G N 0.337 109.135 108.800 -0.004 0.000 2.299 70 G HA2 0.428 4.388 3.960 0.000 0.000 0.256 70 G HA3 0.428 4.388 3.960 0.000 0.000 0.256 70 G C -0.246 174.654 174.900 -0.001 0.000 1.259 70 G CA 0.216 45.311 45.100 -0.008 0.000 0.943 70 G HN 0.090 nan 8.290 nan 0.000 0.479 71 E N 2.644 122.846 120.200 0.003 0.000 2.873 71 E HA 0.155 4.505 4.350 0.000 0.000 0.232 71 E C -0.122 176.483 176.600 0.010 0.000 1.123 71 E CA -0.569 55.836 56.400 0.008 0.000 0.809 71 E CB 1.354 31.061 29.700 0.013 0.000 1.366 71 E HN 0.236 nan 8.360 nan 0.000 0.400 72 V N 5.425 125.343 119.914 0.007 0.000 2.452 72 V HA -0.068 4.052 4.120 0.000 0.000 0.286 72 V C 1.878 177.981 176.094 0.015 0.000 0.995 72 V CA 0.658 62.964 62.300 0.010 0.000 1.116 72 V CB -0.022 31.806 31.823 0.008 0.000 0.954 72 V HN 0.609 nan 8.190 nan 0.000 0.473 73 L N 3.791 125.025 121.223 0.020 0.000 2.071 73 L HA 0.096 4.436 4.340 0.000 0.000 0.201 73 L C 1.182 178.064 176.870 0.020 0.000 1.076 73 L CA 1.084 55.936 54.840 0.020 0.000 0.755 73 L CB -0.028 42.044 42.059 0.023 0.000 0.915 73 L HN 0.826 nan 8.230 nan 0.000 0.445 74 S N -2.271 113.445 115.700 0.026 0.000 2.661 74 S HA 0.699 5.169 4.470 0.000 0.000 0.285 74 S C -0.557 174.070 174.600 0.045 0.000 1.138 74 S CA -0.627 57.592 58.200 0.031 0.000 0.855 74 S CB 2.638 65.850 63.200 0.021 0.000 1.136 74 S HN -0.007 nan 8.310 nan 0.000 0.484 75 T N 0.837 115.431 114.554 0.068 0.000 3.097 75 T HA 0.679 5.029 4.350 0.000 0.000 0.332 75 T C -1.849 172.954 174.700 0.172 0.000 1.269 75 T CA -0.322 61.830 62.100 0.086 0.000 1.076 75 T CB 1.349 70.249 68.868 0.052 0.000 1.209 75 T HN 0.872 nan 8.240 nan 0.000 0.474 76 H N 0.821 119.893 119.070 0.004 0.000 2.967 76 H HA 0.783 5.339 4.556 0.000 0.000 0.318 76 H C -1.670 173.660 175.328 0.003 0.000 1.375 76 H CA -0.599 55.450 56.048 0.002 0.000 1.132 76 H CB 1.113 30.875 29.762 0.001 0.000 1.848 76 H HN 0.551 nan 8.280 nan 0.000 0.524 77 I N 2.964 123.312 120.570 -0.369 0.000 2.702 77 I HA 0.202 4.372 4.170 0.000 0.000 0.287 77 I C -1.246 174.757 176.117 -0.191 0.000 1.342 77 I CA -0.533 60.660 61.300 -0.179 0.000 1.063 77 I CB 1.555 39.467 38.000 -0.146 0.000 1.331 77 I HN 0.264 nan 8.210 nan 0.000 0.427 78 I N 4.129 124.682 120.570 -0.027 0.000 2.385 78 I HA 0.471 4.641 4.170 0.000 0.000 0.294 78 I C 1.172 177.281 176.117 -0.013 0.000 0.988 78 I CA 0.157 61.458 61.300 0.002 0.000 1.265 78 I CB 1.799 39.833 38.000 0.058 0.000 1.388 78 I HN 0.710 nan 8.210 nan 0.000 0.480 79 A N 5.874 128.684 122.820 -0.017 0.000 1.843 79 A HA 0.128 4.448 4.320 0.000 0.000 0.213 79 A C 1.160 178.743 177.584 -0.002 0.000 1.202 79 A CA 1.075 53.103 52.037 -0.014 0.000 0.607 79 A CB 0.062 19.052 19.000 -0.016 0.000 0.847 79 A HN 0.522 nan 8.150 nan 0.000 0.445 80 R N 0.432 120.933 120.500 0.002 0.000 2.724 80 R HA 0.292 4.632 4.340 0.000 0.000 0.284 80 R C -2.990 173.318 176.300 0.013 0.000 1.481 80 R CA -2.320 53.782 56.100 0.003 0.000 1.652 80 R CB 0.114 30.410 30.300 -0.006 0.000 1.175 80 R HN 0.384 nan 8.270 nan 0.000 0.613 81 P HA -0.009 nan 4.420 nan 0.000 0.271 81 P C 0.101 177.443 177.300 0.070 0.000 1.226 81 P CA -0.112 63.015 63.100 0.045 0.000 0.765 81 P CB 0.486 32.206 31.700 0.035 0.000 0.835 82 H N 3.213 122.268 119.070 -0.025 0.000 3.134 82 H HA -0.094 4.462 4.556 0.000 0.000 0.326 82 H C 1.148 176.445 175.328 -0.051 0.000 1.017 82 H CA 1.128 57.155 56.048 -0.035 0.000 1.359 82 H CB 0.609 30.342 29.762 -0.049 0.000 1.300 82 H HN 0.508 nan 8.280 nan 0.000 0.596 83 E N 3.370 123.787 120.200 0.361 0.000 2.031 83 E HA -0.232 4.118 4.350 0.000 0.000 0.193 83 E C 1.972 178.642 176.600 0.116 0.000 0.994 83 E CA 1.191 57.729 56.400 0.231 0.000 0.800 83 E CB -0.082 29.730 29.700 0.187 0.000 0.752 83 E HN 0.770 nan 8.360 nan 0.000 0.447 84 N N 0.655 119.376 118.700 0.035 0.000 2.133 84 N HA -0.247 4.493 4.740 0.000 0.000 0.193 84 N C 1.994 176.979 175.510 -0.876 0.000 1.012 84 N CA 0.709 53.255 53.050 -0.841 0.000 0.871 84 N CB -0.067 38.002 38.487 -0.697 0.000 1.011 84 N HN 0.030 nan 8.380 nan 0.000 0.435 85 L N 1.522 122.494 121.223 -0.419 0.000 2.081 85 L HA -0.165 4.175 4.340 0.000 0.000 0.212 85 L C 1.741 178.498 176.870 -0.188 0.000 1.080 85 L CA 1.741 56.416 54.840 -0.274 0.000 0.754 85 L CB -0.435 41.542 42.059 -0.137 0.000 0.893 85 L HN 0.263 nan 8.230 nan 0.000 0.433 86 E N -1.473 118.658 120.200 -0.115 0.000 2.268 86 E HA -0.207 4.143 4.350 0.000 0.000 0.195 86 E C 0.982 177.607 176.600 0.042 0.000 0.995 86 E CA 1.188 57.569 56.400 -0.032 0.000 0.836 86 E CB -0.190 29.514 29.700 0.006 0.000 0.763 86 E HN 0.822 nan 8.360 nan 0.000 0.491 87 Y N -2.454 117.832 120.300 -0.024 0.000 2.625 87 Y HA 0.372 4.922 4.550 0.000 0.000 0.285 87 Y C 0.993 176.879 175.900 -0.025 0.000 1.168 87 Y CA -0.338 57.749 58.100 -0.022 0.000 1.250 87 Y CB 0.093 38.547 38.460 -0.011 0.000 1.130 87 Y HN -0.206 nan 8.280 nan 0.000 0.526 88 V N -0.532 119.389 119.914 0.012 0.000 3.332 88 V HA 0.236 4.356 4.120 0.000 0.000 0.263 88 V C 0.245 176.323 176.094 -0.026 0.000 1.562 88 V CA -0.246 62.047 62.300 -0.012 0.000 1.040 88 V CB 0.595 32.353 31.823 -0.108 0.000 0.857 88 V HN 0.202 nan 8.190 nan 0.000 0.428 89 L N 1.774 122.972 121.223 -0.042 0.000 2.303 89 L HA 0.505 4.845 4.340 0.000 0.000 0.266 89 L C -2.141 174.712 176.870 -0.029 0.000 1.011 89 L CA -1.703 53.115 54.840 -0.038 0.000 0.818 89 L CB 2.263 44.292 42.059 -0.050 0.000 1.326 89 L HN -0.048 nan 8.230 nan 0.000 0.435 90 P HA 0.100 nan 4.420 nan 0.000 0.226 90 P C 0.716 177.998 177.300 -0.029 0.000 1.758 90 P CA 0.163 63.248 63.100 -0.024 0.000 0.896 90 P CB -0.389 31.297 31.700 -0.023 0.000 1.784 91 I N -2.153 118.389 120.570 -0.047 0.000 3.578 91 I HA 0.058 4.228 4.170 0.000 0.000 0.295 91 I C 1.508 177.547 176.117 -0.131 0.000 1.280 91 I CA -0.353 60.911 61.300 -0.060 0.000 1.347 91 I CB -0.545 37.424 38.000 -0.052 0.000 1.051 91 I HN -0.051 nan 8.210 nan 0.000 0.460 92 R N 1.350 121.746 120.500 -0.174 0.000 2.596 92 R HA 0.354 4.694 4.340 0.000 0.000 0.216 92 R C -0.773 175.341 176.300 -0.309 0.000 1.348 92 R CA -0.609 55.257 56.100 -0.390 0.000 1.009 92 R CB -0.222 29.897 30.300 -0.302 0.000 1.947 92 R HN 0.054 nan 8.270 nan 0.000 0.526 93 Y N -0.441 119.883 120.300 0.040 0.000 2.354 93 Y HA 0.313 4.863 4.550 0.000 0.000 0.322 93 Y C 0.745 176.669 175.900 0.039 0.000 1.253 93 Y CA -0.745 57.378 58.100 0.038 0.000 1.272 93 Y CB 1.810 40.290 38.460 0.033 0.000 1.255 93 Y HN 0.531 nan 8.280 nan 0.000 0.500 94 T N -0.945 113.735 114.554 0.210 0.000 2.586 94 T HA 0.234 4.584 4.350 0.000 0.000 0.224 94 T C 0.121 174.889 174.700 0.113 0.000 0.878 94 T CA -0.309 61.869 62.100 0.130 0.000 1.153 94 T CB 0.500 69.431 68.868 0.105 0.000 1.777 94 T HN 0.688 nan 8.240 nan 0.000 0.522 95 E N 0.356 120.608 120.200 0.088 0.000 5.142 95 E HA -0.308 4.042 4.350 0.000 0.000 0.169 95 E C 1.415 178.053 176.600 0.064 0.000 1.322 95 E CA 2.268 58.710 56.400 0.069 0.000 2.174 95 E CB -1.256 28.479 29.700 0.058 0.000 1.883 95 E HN 0.739 nan 8.360 nan 0.000 0.358 96 E N -0.146 120.094 120.200 0.068 0.000 2.021 96 E HA -0.190 4.160 4.350 0.000 0.000 0.200 96 E C 1.833 178.469 176.600 0.060 0.000 1.015 96 E CA 2.145 58.580 56.400 0.057 0.000 0.824 96 E CB -0.252 29.484 29.700 0.060 0.000 0.762 96 E HN 0.429 nan 8.360 nan 0.000 0.454 97 V N -0.424 119.532 119.914 0.069 0.000 3.602 97 V HA 0.053 4.173 4.120 0.000 0.000 0.289 97 V C 1.428 177.597 176.094 0.126 0.000 1.265 97 V CA 0.503 62.857 62.300 0.090 0.000 1.202 97 V CB -0.077 31.793 31.823 0.080 0.000 1.012 97 V HN 0.009 nan 8.190 nan 0.000 0.431 98 E N 1.498 121.756 120.200 0.096 0.000 2.077 98 E HA -0.188 4.162 4.350 0.000 0.000 0.193 98 E C 2.234 178.887 176.600 0.089 0.000 0.989 98 E CA 1.738 58.188 56.400 0.083 0.000 0.800 98 E CB -0.328 29.410 29.700 0.064 0.000 0.746 98 E HN 0.779 nan 8.360 nan 0.000 0.452 99 Q N -1.272 118.589 119.800 0.102 0.000 2.170 99 Q HA -0.156 4.184 4.340 0.000 0.000 0.203 99 Q C 1.874 177.956 176.000 0.137 0.000 0.976 99 Q CA 1.187 57.051 55.803 0.101 0.000 0.858 99 Q CB -0.201 28.599 28.738 0.104 0.000 0.907 99 Q HN 0.276 nan 8.270 nan 0.000 0.433 100 F N 1.077 121.034 119.950 0.011 0.000 2.163 100 F HA -0.079 4.448 4.527 0.000 0.000 0.297 100 F C 2.431 178.235 175.800 0.008 0.000 1.094 100 F CA 1.035 59.040 58.000 0.009 0.000 1.290 100 F CB -0.037 38.968 39.000 0.008 0.000 1.017 100 F HN -0.102 nan 8.300 nan 0.000 0.483 101 R N 0.250 120.798 120.500 0.079 0.000 2.082 101 R HA -0.113 4.227 4.340 0.000 0.000 0.234 101 R C 0.712 176.975 176.300 -0.062 0.000 1.136 101 R CA 1.690 57.792 56.100 0.004 0.000 0.935 101 R CB -1.057 29.271 30.300 0.047 0.000 0.842 101 R HN 0.222 nan 8.270 nan 0.000 0.430 102 T N 0.000 114.535 114.554 -0.032 0.000 3.816 102 T HA 0.000 4.350 4.350 0.000 0.000 0.228 102 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 102 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 102 T HN 0.000 nan 8.240 nan 0.000 0.658