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_G 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 0.000 174.610 174.600 0.017 0.000 1.055 2 S CA 0.000 58.211 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 1.086 121.673 120.570 0.028 0.000 3.275 3 I HA 0.291 4.461 4.170 0.000 0.000 0.345 3 I C 0.914 177.042 176.117 0.020 0.000 1.202 3 I CA 0.287 61.604 61.300 0.028 0.000 1.483 3 I CB -0.580 37.448 38.000 0.046 0.000 1.293 3 I HN 0.601 nan 8.210 nan 0.000 0.508 4 A N 5.461 128.289 122.820 0.013 0.000 2.630 4 A HA 0.130 4.450 4.320 0.000 0.000 0.231 4 A C 0.146 177.736 177.584 0.009 0.000 1.023 4 A CA 0.579 52.620 52.037 0.006 0.000 0.773 4 A CB 0.065 19.064 19.000 -0.001 0.000 0.923 4 A HN 1.245 nan 8.150 nan 0.000 0.497 5 V N 2.974 122.892 119.914 0.007 0.000 2.448 5 V HA 0.734 4.855 4.120 0.000 0.000 0.295 5 V C 0.448 176.548 176.094 0.011 0.000 1.025 5 V CA 0.410 62.717 62.300 0.011 0.000 0.859 5 V CB 1.486 33.315 31.823 0.011 0.000 0.988 5 V HN 1.518 nan 8.190 nan 0.000 0.431 6 G N 7.691 116.500 108.800 0.015 0.000 2.478 6 G HA2 0.697 4.657 3.960 0.000 0.000 0.317 6 G HA3 0.697 4.657 3.960 0.000 0.000 0.317 6 G C -0.787 174.130 174.900 0.028 0.000 1.259 6 G CA -0.724 44.384 45.100 0.013 0.000 0.933 6 G HN 1.066 nan 8.290 nan 0.000 0.478 7 M N 2.035 121.659 119.600 0.040 0.000 2.593 7 M HA 0.821 5.301 4.480 0.000 0.000 0.290 7 M C -1.687 174.643 176.300 0.050 0.000 1.244 7 M CA -1.226 54.103 55.300 0.048 0.000 0.857 7 M CB 2.951 35.584 32.600 0.054 0.000 1.738 7 M HN 0.445 nan 8.290 nan 0.000 0.461 8 I N 1.121 121.719 120.570 0.046 0.000 2.586 8 I HA 0.437 4.607 4.170 0.000 0.000 0.288 8 I C -1.374 174.768 176.117 0.042 0.000 1.147 8 I CA -0.106 61.219 61.300 0.040 0.000 1.047 8 I CB 2.313 40.328 38.000 0.025 0.000 1.244 8 I HN 1.067 nan 8.210 nan 0.000 0.429 9 E N 4.733 124.958 120.200 0.042 0.000 2.314 9 E HA 0.604 4.954 4.350 0.000 0.000 0.262 9 E C -1.123 175.499 176.600 0.037 0.000 1.093 9 E CA -0.233 56.193 56.400 0.044 0.000 0.908 9 E CB 1.661 31.383 29.700 0.038 0.000 1.091 9 E HN 0.650 nan 8.360 nan 0.000 0.425 10 T N 1.057 115.637 114.554 0.043 0.000 2.893 10 T HA 0.296 4.646 4.350 0.000 0.000 0.337 10 T C -1.690 173.038 174.700 0.047 0.000 1.587 10 T CA -0.685 61.435 62.100 0.034 0.000 1.066 10 T CB 1.032 69.910 68.868 0.017 0.000 1.414 10 T HN 0.457 nan 8.240 nan 0.000 0.488 11 R N 1.491 122.014 120.500 0.038 0.000 2.207 11 R HA 0.622 4.962 4.340 0.000 0.000 0.334 11 R C 0.217 176.548 176.300 0.051 0.000 1.013 11 R CA 1.067 57.194 56.100 0.046 0.000 0.858 11 R CB 0.547 30.866 30.300 0.033 0.000 1.094 11 R HN 1.156 nan 8.270 nan 0.000 0.457 12 G N 2.902 111.750 108.800 0.080 0.000 2.697 12 G HA2 -0.241 3.719 3.960 0.000 0.000 0.686 12 G HA3 -0.241 3.719 3.960 0.000 0.000 0.686 12 G C -0.533 174.448 174.900 0.134 0.000 1.179 12 G CA -0.424 44.735 45.100 0.099 0.000 0.765 12 G HN 0.555 nan 8.290 nan 0.000 0.649 13 F N 2.553 122.510 119.950 0.012 0.000 2.317 13 F HA 0.259 4.786 4.527 -0.000 0.000 0.293 13 F C 0.006 175.785 175.800 -0.036 0.000 1.085 13 F CA 1.292 59.285 58.000 -0.011 0.000 1.390 13 F CB -0.228 38.763 39.000 -0.015 0.000 1.077 13 F HN 0.351 nan 8.300 nan 0.000 0.517 14 P HA -0.093 nan 4.420 nan 0.000 0.220 14 P C 1.221 178.412 177.300 -0.181 0.000 1.148 14 P CA 1.935 64.948 63.100 -0.146 0.000 0.803 14 P CB -0.180 31.516 31.700 -0.006 0.000 0.782 15 A N -1.013 121.733 122.820 -0.123 0.000 2.072 15 A HA -0.022 4.298 4.320 0.000 0.000 0.216 15 A C 2.217 179.723 177.584 -0.131 0.000 1.156 15 A CA 0.816 52.794 52.037 -0.097 0.000 0.701 15 A CB -1.329 17.645 19.000 -0.043 0.000 0.816 15 A HN 0.108 nan 8.150 nan 0.000 0.458 16 V N -0.384 119.414 119.914 -0.194 0.000 2.719 16 V HA -0.117 4.003 4.120 0.000 0.000 0.252 16 V C 2.345 178.268 176.094 -0.286 0.000 1.065 16 V CA 1.818 64.003 62.300 -0.191 0.000 1.086 16 V CB -0.004 31.729 31.823 -0.151 0.000 0.700 16 V HN 0.328 nan 8.190 nan 0.000 0.467 17 V N 0.149 119.785 119.914 -0.463 0.000 2.323 17 V HA -0.151 3.969 4.120 0.000 0.000 0.244 17 V C 2.537 178.497 176.094 -0.223 0.000 1.041 17 V CA 2.078 64.123 62.300 -0.425 0.000 1.025 17 V CB -0.637 30.857 31.823 -0.548 0.000 0.656 17 V HN 0.634 nan 8.190 nan 0.000 0.451 18 E N 1.121 121.211 120.200 -0.183 0.000 2.150 18 E HA -0.145 4.205 4.350 0.000 0.000 0.193 18 E C 2.033 178.583 176.600 -0.084 0.000 0.985 18 E CA 1.592 57.926 56.400 -0.110 0.000 0.814 18 E CB -0.399 29.248 29.700 -0.089 0.000 0.752 18 E HN 0.506 nan 8.360 nan 0.000 0.466 19 A N 0.589 123.356 122.820 -0.089 0.000 1.897 19 A HA 0.101 4.421 4.320 0.000 0.000 0.215 19 A C 2.413 179.968 177.584 -0.049 0.000 1.181 19 A CA 1.732 53.735 52.037 -0.057 0.000 0.620 19 A CB -0.821 18.151 19.000 -0.048 0.000 0.821 19 A HN 0.363 nan 8.150 nan 0.000 0.443 20 A N -0.230 122.548 122.820 -0.070 0.000 1.930 20 A HA -0.133 4.187 4.320 0.000 0.000 0.217 20 A C 1.808 179.367 177.584 -0.042 0.000 1.175 20 A CA 1.958 53.965 52.037 -0.050 0.000 0.627 20 A CB -0.600 18.358 19.000 -0.070 0.000 0.815 20 A HN 0.483 nan 8.150 nan 0.000 0.443 21 D N -0.607 119.758 120.400 -0.058 0.000 2.219 21 D HA -0.067 4.573 4.640 0.000 0.000 0.205 21 D C 2.102 178.385 176.300 -0.029 0.000 0.970 21 D CA 1.461 55.435 54.000 -0.043 0.000 0.851 21 D CB 0.109 40.878 40.800 -0.051 0.000 0.943 21 D HN 0.374 nan 8.370 nan 0.000 0.488 22 S N -0.610 115.072 115.700 -0.030 0.000 2.329 22 S HA -0.111 4.359 4.470 0.000 0.000 0.215 22 S C 2.044 176.637 174.600 -0.013 0.000 1.031 22 S CA 0.972 59.160 58.200 -0.021 0.000 0.985 22 S CB -0.289 62.898 63.200 -0.022 0.000 0.917 22 S HN 0.289 nan 8.310 nan 0.000 0.441 23 M N 0.988 120.582 119.600 -0.011 0.000 2.103 23 M HA -0.136 4.344 4.480 0.000 0.000 0.255 23 M C 2.227 178.528 176.300 0.001 0.000 1.074 23 M CA 1.364 56.662 55.300 -0.003 0.000 1.090 23 M CB -0.796 31.805 32.600 0.002 0.000 1.325 23 M HN 0.206 nan 8.290 nan 0.000 0.403 24 V N 0.147 120.062 119.914 0.001 0.000 2.913 24 V HA -0.203 3.917 4.120 0.000 0.000 0.260 24 V C 1.963 178.058 176.094 0.002 0.000 1.098 24 V CA 1.775 64.079 62.300 0.006 0.000 1.121 24 V CB -0.415 31.412 31.823 0.006 0.000 0.714 24 V HN 0.444 nan 8.190 nan 0.000 0.487 25 K N -0.336 120.062 120.400 -0.003 0.000 2.214 25 K HA 0.262 4.582 4.320 0.000 0.000 0.201 25 K C 2.105 178.703 176.600 -0.003 0.000 1.049 25 K CA 0.911 57.196 56.287 -0.004 0.000 0.978 25 K CB -0.152 32.343 32.500 -0.008 0.000 0.842 25 K HN 0.392 nan 8.250 nan 0.000 0.474 26 A N 1.358 124.176 122.820 -0.004 0.000 2.172 26 A HA 0.168 4.488 4.320 0.000 0.000 0.216 26 A C 0.858 178.441 177.584 -0.001 0.000 1.154 26 A CA 1.284 53.319 52.037 -0.004 0.000 0.701 26 A CB -0.151 18.846 19.000 -0.005 0.000 0.789 26 A HN 0.313 nan 8.150 nan 0.000 0.465 27 A N -1.680 121.141 122.820 0.001 0.000 2.515 27 A HA 0.663 4.983 4.320 0.000 0.000 0.299 27 A C -0.543 177.044 177.584 0.006 0.000 1.179 27 A CA -0.748 51.291 52.037 0.003 0.000 0.656 27 A CB 0.444 19.446 19.000 0.003 0.000 1.306 27 A HN -0.001 nan 8.150 nan 0.000 0.459 28 R N 0.949 121.454 120.500 0.008 0.000 4.496 28 R HA 0.303 4.643 4.340 0.000 0.000 0.211 28 R C -0.269 176.042 176.300 0.018 0.000 1.738 28 R CA 0.272 56.379 56.100 0.011 0.000 1.528 28 R CB -0.789 29.517 30.300 0.010 0.000 1.414 28 R HN 0.734 nan 8.270 nan 0.000 0.812 29 V N -2.223 117.703 119.914 0.021 0.000 2.715 29 V HA 0.565 4.685 4.120 0.000 0.000 0.310 29 V C 0.154 176.272 176.094 0.041 0.000 1.054 29 V CA -0.729 61.590 62.300 0.032 0.000 0.928 29 V CB 2.268 34.107 31.823 0.027 0.000 1.007 29 V HN 0.095 nan 8.190 nan 0.000 0.437 30 T N 5.810 120.402 114.554 0.064 0.000 2.743 30 T HA 0.461 4.811 4.350 0.000 0.000 0.292 30 T C -0.303 174.452 174.700 0.092 0.000 0.972 30 T CA -0.101 62.046 62.100 0.079 0.000 0.967 30 T CB 0.906 69.842 68.868 0.113 0.000 0.926 30 T HN 0.841 nan 8.240 nan 0.000 0.459 31 L N 6.972 128.240 121.223 0.074 0.000 2.530 31 L HA 0.165 4.505 4.340 0.000 0.000 0.273 31 L C 1.320 178.256 176.870 0.109 0.000 1.141 31 L CA 0.332 55.218 54.840 0.077 0.000 0.905 31 L CB 0.037 42.130 42.059 0.057 0.000 1.202 31 L HN 0.571 nan 8.230 nan 0.000 0.473 32 V N 2.910 122.892 119.914 0.114 0.000 2.649 32 V HA 0.629 4.749 4.120 0.000 0.000 0.248 32 V C 0.918 177.082 176.094 0.117 0.000 1.054 32 V CA 0.937 63.315 62.300 0.131 0.000 1.073 32 V CB -0.838 31.028 31.823 0.071 0.000 0.699 32 V HN 1.005 nan 8.190 nan 0.000 0.463 33 G N -0.573 108.296 108.800 0.116 0.000 2.316 33 G HA2 0.436 4.396 3.960 0.000 0.000 0.296 33 G HA3 0.436 4.396 3.960 0.000 0.000 0.296 33 G C -1.861 173.156 174.900 0.197 0.000 1.399 33 G CA -0.290 44.899 45.100 0.147 0.000 0.833 33 G HN 1.054 nan 8.290 nan 0.000 0.565 34 Y N -0.132 120.203 120.300 0.059 0.000 2.391 34 Y HA 0.848 5.398 4.550 -0.000 0.000 0.341 34 Y C -0.656 175.281 175.900 0.063 0.000 0.965 34 Y CA -1.268 56.871 58.100 0.066 0.000 1.067 34 Y CB 2.527 41.046 38.460 0.098 0.000 1.199 34 Y HN 0.596 nan 8.280 nan 0.000 0.450 35 E N 3.558 123.712 120.200 -0.076 0.000 2.183 35 E HA 0.427 4.777 4.350 0.000 0.000 0.271 35 E C -1.644 174.878 176.600 -0.130 0.000 0.919 35 E CA -0.851 55.445 56.400 -0.173 0.000 0.781 35 E CB 1.304 30.967 29.700 -0.062 0.000 1.140 35 E HN 0.687 nan 8.360 nan 0.000 0.402 36 K N 4.492 124.784 120.400 -0.181 0.000 2.339 36 K HA 0.328 4.648 4.320 0.000 0.000 0.264 36 K C 0.020 176.595 176.600 -0.041 0.000 0.986 36 K CA -0.319 55.925 56.287 -0.071 0.000 0.866 36 K CB 1.128 33.571 32.500 -0.095 0.000 1.103 36 K HN 0.438 nan 8.250 nan 0.000 0.441 37 I N 1.473 122.040 120.570 -0.006 0.000 3.783 37 I HA 0.139 4.309 4.170 0.000 0.000 0.310 37 I C 0.795 176.911 176.117 -0.002 0.000 1.274 37 I CA -0.022 61.273 61.300 -0.007 0.000 1.294 37 I CB -0.111 37.889 38.000 0.001 0.000 1.051 37 I HN 0.857 nan 8.210 nan 0.000 0.435 38 G N 0.600 109.405 108.800 0.009 0.000 2.719 38 G HA2 0.103 4.063 3.960 0.000 0.000 0.686 38 G HA3 0.103 4.063 3.960 0.000 0.000 0.686 38 G C 0.215 175.125 174.900 0.017 0.000 1.201 38 G CA -0.339 44.767 45.100 0.011 0.000 0.768 38 G HN 0.740 nan 8.290 nan 0.000 0.629 39 S N -0.567 115.145 115.700 0.019 0.000 4.035 39 S HA 0.272 4.742 4.470 0.000 0.000 0.339 39 S C 2.627 177.245 174.600 0.031 0.000 1.040 39 S CA 1.357 59.569 58.200 0.020 0.000 0.972 39 S CB -1.326 61.883 63.200 0.015 0.000 0.855 39 S HN 3.252 nan 8.310 nan 0.000 0.496 40 G N 0.739 109.564 108.800 0.042 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 -0.059 174.884 174.900 0.071 0.000 0.977 40 G CA 0.841 45.976 45.100 0.058 0.000 0.652 40 G HN 0.979 nan 8.290 nan 0.000 0.539 41 R N -0.200 120.337 120.500 0.062 0.000 2.254 41 R HA 0.579 4.919 4.340 0.000 0.000 0.318 41 R C -0.146 176.209 176.300 0.091 0.000 1.031 41 R CA -0.016 56.123 56.100 0.064 0.000 0.905 41 R CB 1.993 32.317 30.300 0.040 0.000 1.050 41 R HN 0.692 nan 8.270 nan 0.000 0.456 42 V N -1.017 118.966 119.914 0.116 0.000 2.711 42 V HA 0.467 4.587 4.120 0.000 0.000 0.304 42 V C -0.423 175.761 176.094 0.149 0.000 1.097 42 V CA -0.840 61.564 62.300 0.173 0.000 0.906 42 V CB 1.966 33.982 31.823 0.321 0.000 1.015 42 V HN 0.692 nan 8.190 nan 0.000 0.427 43 T N 3.310 117.945 114.554 0.135 0.000 2.929 43 T HA 0.758 5.108 4.350 0.000 0.000 0.284 43 T C -0.378 174.411 174.700 0.148 0.000 1.014 43 T CA -0.590 61.574 62.100 0.107 0.000 1.051 43 T CB 2.031 70.938 68.868 0.066 0.000 1.028 43 T HN 0.761 nan 8.240 nan 0.000 0.485 44 V N 2.775 122.751 119.914 0.104 0.000 2.540 44 V HA 0.522 4.642 4.120 0.000 0.000 0.302 44 V C -0.595 175.543 176.094 0.074 0.000 1.035 44 V CA -0.788 61.575 62.300 0.104 0.000 0.873 44 V CB 1.472 33.328 31.823 0.056 0.000 0.992 44 V HN 0.726 nan 8.190 nan 0.000 0.428 45 I N 5.881 126.498 120.570 0.079 0.000 2.433 45 I HA 0.739 4.909 4.170 0.000 0.000 0.292 45 I C -0.306 175.844 176.117 0.055 0.000 1.001 45 I CA -0.941 60.393 61.300 0.057 0.000 1.119 45 I CB 1.928 39.956 38.000 0.046 0.000 1.289 45 I HN 0.470 nan 8.210 nan 0.000 0.438 46 V N 2.910 122.851 119.914 0.044 0.000 3.126 46 V HA 0.780 4.900 4.120 0.000 0.000 0.314 46 V C -0.710 175.411 176.094 0.045 0.000 1.138 46 V CA -0.784 61.545 62.300 0.049 0.000 1.034 46 V CB 2.359 34.205 31.823 0.039 0.000 1.075 46 V HN 0.693 nan 8.190 nan 0.000 0.442 47 R N 0.361 120.897 120.500 0.061 0.000 2.673 47 R HA 0.924 5.264 4.340 0.000 0.000 0.281 47 R C -0.015 176.323 176.300 0.063 0.000 0.991 47 R CA 0.074 56.211 56.100 0.062 0.000 0.896 47 R CB 1.590 31.944 30.300 0.089 0.000 1.201 47 R HN 1.580 nan 8.270 nan 0.000 0.457 48 G N 1.003 109.831 108.800 0.048 0.000 2.336 48 G HA2 0.144 4.104 3.960 0.000 0.000 0.286 48 G HA3 0.144 4.104 3.960 0.000 0.000 0.286 48 G C -1.415 173.501 174.900 0.027 0.000 1.269 48 G CA -0.823 44.301 45.100 0.040 0.000 0.873 48 G HN 0.387 nan 8.290 nan 0.000 0.494 49 D N -1.117 119.295 120.400 0.019 0.000 2.372 49 D HA 0.319 4.959 4.640 0.000 0.000 0.243 49 D C 1.684 177.987 176.300 0.005 0.000 1.297 49 D CA 0.419 54.426 54.000 0.012 0.000 0.958 49 D CB 1.551 42.355 40.800 0.008 0.000 1.114 49 D HN 0.483 nan 8.370 nan 0.000 0.496 50 V N 0.642 120.556 119.914 -0.000 0.000 2.323 50 V HA -0.199 3.921 4.120 0.000 0.000 0.244 50 V C 1.803 177.890 176.094 -0.010 0.000 1.041 50 V CA 2.464 64.759 62.300 -0.008 0.000 1.025 50 V CB -0.593 31.223 31.823 -0.011 0.000 0.656 50 V HN 0.663 nan 8.190 nan 0.000 0.451 51 S N -0.185 115.510 115.700 -0.007 0.000 2.481 51 S HA 0.086 4.556 4.470 0.000 0.000 0.231 51 S C 1.938 176.535 174.600 -0.005 0.000 0.996 51 S CA 0.942 59.137 58.200 -0.008 0.000 0.942 51 S CB -0.407 62.790 63.200 -0.006 0.000 0.768 51 S HN 0.742 nan 8.310 nan 0.000 0.520 52 G N 1.492 110.292 108.800 -0.001 0.000 2.408 52 G HA2 -0.020 3.940 3.960 0.000 0.000 0.213 52 G HA3 -0.020 3.940 3.960 0.000 0.000 0.213 52 G C 1.331 176.232 174.900 0.002 0.000 1.177 52 G CA 0.645 45.746 45.100 0.002 0.000 0.802 52 G HN 0.433 nan 8.290 nan 0.000 0.533 53 V N 0.462 120.377 119.914 0.001 0.000 2.720 53 V HA -0.179 3.941 4.120 0.000 0.000 0.256 53 V C 2.720 178.809 176.094 -0.009 0.000 1.082 53 V CA 1.918 64.218 62.300 0.000 0.000 1.101 53 V CB -0.216 31.607 31.823 -0.000 0.000 0.693 53 V HN 0.385 nan 8.190 nan 0.000 0.479 54 Q N -0.317 119.475 119.800 -0.013 0.000 1.922 54 Q HA -0.056 4.284 4.340 0.000 0.000 0.201 54 Q C 2.460 178.452 176.000 -0.013 0.000 0.979 54 Q CA 1.541 57.333 55.803 -0.019 0.000 0.841 54 Q CB -0.487 28.239 28.738 -0.020 0.000 0.903 54 Q HN 0.566 nan 8.270 nan 0.000 0.431 55 A N 0.632 123.446 122.820 -0.009 0.000 2.023 55 A HA -0.318 4.002 4.320 0.000 0.000 0.223 55 A C 2.133 179.714 177.584 -0.006 0.000 1.180 55 A CA 2.487 54.520 52.037 -0.007 0.000 0.659 55 A CB -0.948 18.049 19.000 -0.005 0.000 0.817 55 A HN 0.555 nan 8.150 nan 0.000 0.466 56 S N -1.379 114.318 115.700 -0.004 0.000 2.388 56 S HA -0.003 4.467 4.470 0.000 0.000 0.223 56 S C 1.644 176.242 174.600 -0.004 0.000 1.034 56 S CA 0.989 59.188 58.200 -0.003 0.000 0.963 56 S CB -0.651 62.550 63.200 0.002 0.000 0.827 56 S HN 0.268 nan 8.310 nan 0.000 0.481 57 V N 2.389 122.300 119.914 -0.005 0.000 2.626 57 V HA -0.105 4.015 4.120 0.000 0.000 0.252 57 V C 2.648 178.739 176.094 -0.006 0.000 1.067 57 V CA 1.751 64.048 62.300 -0.004 0.000 1.081 57 V CB -1.007 30.812 31.823 -0.008 0.000 0.686 57 V HN 0.517 nan 8.190 nan 0.000 0.468 58 S N 0.633 116.328 115.700 -0.008 0.000 2.355 58 S HA -0.130 4.340 4.470 0.000 0.000 0.210 58 S C 2.316 176.911 174.600 -0.007 0.000 1.035 58 S CA 1.329 59.525 58.200 -0.008 0.000 1.011 58 S CB -0.777 62.418 63.200 -0.009 0.000 1.000 58 S HN 0.615 nan 8.310 nan 0.000 0.423 59 A N 1.804 124.620 122.820 -0.007 0.000 1.881 59 A HA -0.161 4.159 4.320 0.000 0.000 0.219 59 A C 2.383 179.961 177.584 -0.010 0.000 1.215 59 A CA 2.392 54.423 52.037 -0.009 0.000 0.648 59 A CB -1.890 17.105 19.000 -0.009 0.000 0.832 59 A HN 0.595 nan 8.150 nan 0.000 0.455 60 G N -0.137 108.656 108.800 -0.011 0.000 2.624 60 G HA2 -0.354 3.607 3.960 0.000 0.000 0.221 60 G HA3 -0.354 3.607 3.960 0.000 0.000 0.221 60 G C 1.511 176.403 174.900 -0.013 0.000 1.169 60 G CA 1.493 46.585 45.100 -0.014 0.000 0.771 60 G HN 0.573 nan 8.290 nan 0.000 0.598 61 I N 0.147 120.713 120.570 -0.008 0.000 2.226 61 I HA -0.142 4.028 4.170 0.000 0.000 0.245 61 I C 2.757 178.870 176.117 -0.008 0.000 1.100 61 I CA 1.339 62.635 61.300 -0.006 0.000 1.374 61 I CB -0.313 37.687 38.000 -0.001 0.000 1.057 61 I HN 0.270 nan 8.210 nan 0.000 0.413 62 E N 0.785 120.980 120.200 -0.008 0.000 2.106 62 E HA -0.182 4.168 4.350 0.000 0.000 0.192 62 E C 2.342 178.935 176.600 -0.012 0.000 0.984 62 E CA 1.188 57.583 56.400 -0.008 0.000 0.806 62 E CB -0.037 29.658 29.700 -0.008 0.000 0.750 62 E HN 0.502 nan 8.360 nan 0.000 0.458 63 A N 1.199 124.009 122.820 -0.015 0.000 1.929 63 A HA -0.036 4.284 4.320 0.000 0.000 0.216 63 A C 2.319 179.888 177.584 -0.025 0.000 1.176 63 A CA 1.443 53.468 52.037 -0.020 0.000 0.628 63 A CB -0.421 18.565 19.000 -0.024 0.000 0.816 63 A HN 0.296 nan 8.150 nan 0.000 0.444 64 A N 0.530 123.335 122.820 -0.026 0.000 1.858 64 A HA -0.206 4.114 4.320 0.000 0.000 0.216 64 A C 1.947 179.518 177.584 -0.021 0.000 1.190 64 A CA 1.710 53.729 52.037 -0.030 0.000 0.617 64 A CB -0.681 18.303 19.000 -0.026 0.000 0.827 64 A HN 0.531 nan 8.150 nan 0.000 0.443 65 N N -0.372 118.320 118.700 -0.013 0.000 2.223 65 N HA -0.119 4.622 4.740 0.000 0.000 0.185 65 N C 1.688 177.193 175.510 -0.009 0.000 1.016 65 N CA 0.945 53.990 53.050 -0.008 0.000 0.863 65 N CB -0.349 38.135 38.487 -0.005 0.000 0.983 65 N HN 0.466 nan 8.380 nan 0.000 0.429 66 R N 0.622 121.116 120.500 -0.011 0.000 2.280 66 R HA 0.066 4.406 4.340 0.000 0.000 0.207 66 R C 0.167 176.459 176.300 -0.012 0.000 1.043 66 R CA -0.010 56.084 56.100 -0.011 0.000 1.006 66 R CB 0.154 30.447 30.300 -0.011 0.000 0.885 66 R HN -0.019 nan 8.270 nan 0.000 0.467 67 V N 2.537 122.441 119.914 -0.016 0.000 2.843 67 V HA -0.068 4.052 4.120 0.000 0.000 0.305 67 V C 0.831 176.919 176.094 -0.010 0.000 1.065 67 V CA -0.099 62.190 62.300 -0.018 0.000 1.116 67 V CB 0.883 32.689 31.823 -0.028 0.000 0.968 67 V HN 0.318 nan 8.190 nan 0.000 0.487 68 N N 3.860 122.555 118.700 -0.008 0.000 3.063 68 N HA 0.086 4.826 4.740 0.000 0.000 0.327 68 N C 0.953 176.464 175.510 0.002 0.000 1.225 68 N CA 0.944 53.993 53.050 -0.002 0.000 1.184 68 N CB 0.288 38.775 38.487 0.000 0.000 1.438 68 N HN 1.065 nan 8.380 nan 0.000 0.555 69 G N -1.002 107.798 108.800 0.001 0.000 2.507 69 G HA2 -0.144 3.816 3.960 0.000 0.000 0.205 69 G HA3 -0.144 3.816 3.960 0.000 0.000 0.205 69 G C 0.393 175.296 174.900 0.004 0.000 0.996 69 G CA -0.400 44.704 45.100 0.006 0.000 0.776 69 G HN 0.548 nan 8.290 nan 0.000 0.532 70 G N 0.315 109.113 108.800 -0.003 0.000 2.299 70 G HA2 0.429 4.389 3.960 0.000 0.000 0.256 70 G HA3 0.429 4.389 3.960 0.000 0.000 0.256 70 G C -0.253 174.647 174.900 -0.000 0.000 1.259 70 G CA 0.226 45.322 45.100 -0.007 0.000 0.943 70 G HN 0.091 nan 8.290 nan 0.000 0.479 71 E N 2.605 122.807 120.200 0.004 0.000 2.873 71 E HA 0.155 4.505 4.350 0.000 0.000 0.232 71 E C -0.132 176.474 176.600 0.010 0.000 1.123 71 E CA -0.564 55.841 56.400 0.008 0.000 0.809 71 E CB 1.353 31.060 29.700 0.013 0.000 1.366 71 E HN 0.238 nan 8.360 nan 0.000 0.400 72 V N 5.390 125.309 119.914 0.007 0.000 2.452 72 V HA -0.068 4.052 4.120 0.000 0.000 0.286 72 V C 1.876 177.980 176.094 0.015 0.000 0.995 72 V CA 0.673 62.979 62.300 0.011 0.000 1.116 72 V CB 0.011 31.839 31.823 0.008 0.000 0.954 72 V HN 0.608 nan 8.190 nan 0.000 0.473 73 L N 3.799 125.034 121.223 0.020 0.000 2.071 73 L HA 0.102 4.442 4.340 0.000 0.000 0.201 73 L C 1.174 178.056 176.870 0.020 0.000 1.076 73 L CA 1.057 55.909 54.840 0.020 0.000 0.755 73 L CB -0.028 42.045 42.059 0.022 0.000 0.915 73 L HN 0.825 nan 8.230 nan 0.000 0.445 74 S N -2.271 113.444 115.700 0.025 0.000 2.697 74 S HA 0.703 5.173 4.470 0.000 0.000 0.289 74 S C -0.558 174.069 174.600 0.044 0.000 1.149 74 S CA -0.625 57.593 58.200 0.030 0.000 0.850 74 S CB 2.635 65.847 63.200 0.021 0.000 1.151 74 S HN -0.001 nan 8.310 nan 0.000 0.491 75 T N 0.777 115.372 114.554 0.067 0.000 3.097 75 T HA 0.675 5.025 4.350 0.000 0.000 0.332 75 T C -1.848 172.953 174.700 0.169 0.000 1.269 75 T CA -0.325 61.826 62.100 0.085 0.000 1.076 75 T CB 1.359 70.258 68.868 0.052 0.000 1.209 75 T HN 0.877 nan 8.240 nan 0.000 0.474 76 H N 0.831 119.904 119.070 0.004 0.000 2.967 76 H HA 0.796 5.352 4.556 0.000 0.000 0.318 76 H C -1.680 173.650 175.328 0.003 0.000 1.375 76 H CA -0.594 55.455 56.048 0.002 0.000 1.132 76 H CB 1.110 30.873 29.762 0.000 0.000 1.848 76 H HN 0.555 nan 8.280 nan 0.000 0.524 77 I N 2.792 123.135 120.570 -0.378 0.000 2.702 77 I HA 0.203 4.373 4.170 0.000 0.000 0.287 77 I C -1.279 174.719 176.117 -0.199 0.000 1.342 77 I CA -0.529 60.662 61.300 -0.182 0.000 1.063 77 I CB 1.611 39.523 38.000 -0.146 0.000 1.331 77 I HN 0.262 nan 8.210 nan 0.000 0.427 78 I N 4.060 124.610 120.570 -0.033 0.000 2.392 78 I HA 0.486 4.656 4.170 0.000 0.000 0.295 78 I C 1.151 177.259 176.117 -0.015 0.000 0.985 78 I CA 0.131 61.430 61.300 -0.002 0.000 1.221 78 I CB 1.830 39.864 38.000 0.057 0.000 1.366 78 I HN 0.716 nan 8.210 nan 0.000 0.467 79 A N 5.859 128.668 122.820 -0.018 0.000 1.843 79 A HA 0.123 4.443 4.320 0.000 0.000 0.213 79 A C 1.148 178.730 177.584 -0.002 0.000 1.202 79 A CA 1.099 53.128 52.037 -0.014 0.000 0.607 79 A CB 0.057 19.047 19.000 -0.017 0.000 0.847 79 A HN 0.522 nan 8.150 nan 0.000 0.445 80 R N 0.446 120.948 120.500 0.002 0.000 2.724 80 R HA 0.291 4.631 4.340 0.000 0.000 0.284 80 R C -2.985 173.322 176.300 0.013 0.000 1.481 80 R CA -2.289 53.812 56.100 0.002 0.000 1.652 80 R CB 0.135 30.431 30.300 -0.006 0.000 1.175 80 R HN 0.388 nan 8.270 nan 0.000 0.613 81 P HA -0.007 nan 4.420 nan 0.000 0.271 81 P C 0.090 177.432 177.300 0.070 0.000 1.226 81 P CA -0.126 63.001 63.100 0.045 0.000 0.765 81 P CB 0.485 32.205 31.700 0.034 0.000 0.835 82 H N 3.274 122.329 119.070 -0.025 0.000 3.134 82 H HA -0.096 4.460 4.556 0.000 0.000 0.326 82 H C 1.144 176.441 175.328 -0.051 0.000 1.017 82 H CA 1.128 57.155 56.048 -0.035 0.000 1.359 82 H CB 0.601 30.334 29.762 -0.048 0.000 1.300 82 H HN 0.509 nan 8.280 nan 0.000 0.596 83 E N 3.421 123.838 120.200 0.362 0.000 2.031 83 E HA -0.237 4.113 4.350 0.000 0.000 0.193 83 E C 1.971 178.638 176.600 0.110 0.000 0.994 83 E CA 1.202 57.740 56.400 0.230 0.000 0.800 83 E CB -0.082 29.728 29.700 0.183 0.000 0.752 83 E HN 0.772 nan 8.360 nan 0.000 0.447 84 N N 0.667 119.381 118.700 0.023 0.000 2.133 84 N HA -0.244 4.496 4.740 0.000 0.000 0.193 84 N C 2.009 177.006 175.510 -0.854 0.000 1.012 84 N CA 0.675 53.226 53.050 -0.831 0.000 0.871 84 N CB -0.062 38.014 38.487 -0.686 0.000 1.011 84 N HN 0.029 nan 8.380 nan 0.000 0.435 85 L N 1.578 122.550 121.223 -0.419 0.000 2.081 85 L HA -0.176 4.164 4.340 0.000 0.000 0.212 85 L C 1.765 178.522 176.870 -0.189 0.000 1.080 85 L CA 1.756 56.433 54.840 -0.273 0.000 0.754 85 L CB -0.466 41.511 42.059 -0.138 0.000 0.893 85 L HN 0.264 nan 8.230 nan 0.000 0.433 86 E N -1.465 118.664 120.200 -0.118 0.000 2.268 86 E HA -0.214 4.136 4.350 0.000 0.000 0.195 86 E C 1.030 177.653 176.600 0.039 0.000 0.995 86 E CA 1.246 57.626 56.400 -0.035 0.000 0.836 86 E CB -0.212 29.491 29.700 0.005 0.000 0.763 86 E HN 0.825 nan 8.360 nan 0.000 0.491 87 Y N -2.399 117.887 120.300 -0.024 0.000 2.625 87 Y HA 0.371 4.921 4.550 0.000 0.000 0.285 87 Y C 0.987 176.872 175.900 -0.024 0.000 1.168 87 Y CA -0.338 57.749 58.100 -0.022 0.000 1.250 87 Y CB 0.088 38.542 38.460 -0.010 0.000 1.130 87 Y HN -0.207 nan 8.280 nan 0.000 0.526 88 V N -0.562 119.356 119.914 0.006 0.000 3.294 88 V HA 0.231 4.351 4.120 0.000 0.000 0.255 88 V C 0.265 176.342 176.094 -0.027 0.000 1.528 88 V CA -0.250 62.042 62.300 -0.014 0.000 1.086 88 V CB 0.589 32.347 31.823 -0.109 0.000 0.906 88 V HN 0.200 nan 8.190 nan 0.000 0.433 89 L N 1.826 123.023 121.223 -0.043 0.000 2.322 89 L HA 0.500 4.840 4.340 0.000 0.000 0.269 89 L C -2.113 174.739 176.870 -0.029 0.000 1.012 89 L CA -1.701 53.116 54.840 -0.038 0.000 0.815 89 L CB 2.176 44.205 42.059 -0.050 0.000 1.295 89 L HN -0.039 nan 8.230 nan 0.000 0.438 90 P HA 0.093 nan 4.420 nan 0.000 0.235 90 P C 0.731 178.013 177.300 -0.029 0.000 1.725 90 P CA 0.178 63.264 63.100 -0.024 0.000 0.894 90 P CB -0.398 31.288 31.700 -0.024 0.000 1.704 91 I N -2.168 118.374 120.570 -0.047 0.000 3.578 91 I HA 0.052 4.222 4.170 0.000 0.000 0.295 91 I C 1.535 177.574 176.117 -0.130 0.000 1.280 91 I CA -0.341 60.923 61.300 -0.060 0.000 1.347 91 I CB -0.555 37.413 38.000 -0.053 0.000 1.051 91 I HN -0.050 nan 8.210 nan 0.000 0.460 92 R N 1.359 121.756 120.500 -0.171 0.000 2.523 92 R HA 0.349 4.689 4.340 0.000 0.000 0.216 92 R C -0.757 175.360 176.300 -0.305 0.000 1.279 92 R CA -0.604 55.267 56.100 -0.381 0.000 1.015 92 R CB -0.237 29.887 30.300 -0.293 0.000 1.756 92 R HN 0.054 nan 8.270 nan 0.000 0.528 93 Y N -0.442 119.882 120.300 0.040 0.000 2.354 93 Y HA 0.312 4.862 4.550 0.000 0.000 0.322 93 Y C 0.743 176.666 175.900 0.039 0.000 1.253 93 Y CA -0.760 57.363 58.100 0.038 0.000 1.272 93 Y CB 1.834 40.314 38.460 0.033 0.000 1.255 93 Y HN 0.529 nan 8.280 nan 0.000 0.500 94 T N -0.928 113.753 114.554 0.211 0.000 2.586 94 T HA 0.231 4.581 4.350 0.000 0.000 0.224 94 T C 0.134 174.901 174.700 0.113 0.000 0.878 94 T CA -0.300 61.878 62.100 0.130 0.000 1.153 94 T CB 0.486 69.417 68.868 0.106 0.000 1.777 94 T HN 0.692 nan 8.240 nan 0.000 0.522 95 E N 0.361 120.614 120.200 0.087 0.000 5.142 95 E HA -0.310 4.040 4.350 0.000 0.000 0.169 95 E C 1.420 178.059 176.600 0.064 0.000 1.322 95 E CA 2.270 58.712 56.400 0.069 0.000 2.174 95 E CB -1.251 28.483 29.700 0.058 0.000 1.883 95 E HN 0.739 nan 8.360 nan 0.000 0.358 96 E N -0.155 120.085 120.200 0.067 0.000 2.021 96 E HA -0.192 4.158 4.350 0.000 0.000 0.200 96 E C 1.825 178.462 176.600 0.061 0.000 1.015 96 E CA 2.151 58.585 56.400 0.057 0.000 0.824 96 E CB -0.252 29.484 29.700 0.059 0.000 0.762 96 E HN 0.431 nan 8.360 nan 0.000 0.454 97 V N -0.453 119.503 119.914 0.070 0.000 3.490 97 V HA 0.062 4.182 4.120 0.000 0.000 0.315 97 V C 1.422 177.592 176.094 0.126 0.000 1.284 97 V CA 0.471 62.826 62.300 0.092 0.000 1.233 97 V CB -0.037 31.835 31.823 0.082 0.000 1.101 97 V HN 0.007 nan 8.190 nan 0.000 0.425 98 E N 1.501 121.758 120.200 0.096 0.000 2.077 98 E HA -0.186 4.164 4.350 0.000 0.000 0.193 98 E C 2.228 178.881 176.600 0.088 0.000 0.989 98 E CA 1.736 58.185 56.400 0.083 0.000 0.800 98 E CB -0.316 29.423 29.700 0.064 0.000 0.746 98 E HN 0.780 nan 8.360 nan 0.000 0.452 99 Q N -1.259 118.602 119.800 0.101 0.000 2.124 99 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 99 Q C 1.885 177.969 176.000 0.140 0.000 0.977 99 Q CA 1.196 57.060 55.803 0.101 0.000 0.850 99 Q CB -0.209 28.591 28.738 0.104 0.000 0.901 99 Q HN 0.276 nan 8.270 nan 0.000 0.429 100 F N 1.154 121.111 119.950 0.011 0.000 2.206 100 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 100 F C 2.425 178.230 175.800 0.008 0.000 1.090 100 F CA 1.062 59.067 58.000 0.009 0.000 1.323 100 F CB -0.047 38.958 39.000 0.009 0.000 1.028 100 F HN -0.095 nan 8.300 nan 0.000 0.492 101 R N 0.241 120.786 120.500 0.075 0.000 2.082 101 R HA -0.115 4.226 4.340 0.000 0.000 0.234 101 R C 0.724 176.985 176.300 -0.065 0.000 1.136 101 R CA 1.699 57.798 56.100 -0.000 0.000 0.935 101 R CB -1.062 29.265 30.300 0.045 0.000 0.842 101 R HN 0.222 nan 8.270 nan 0.000 0.430 102 T N 0.000 114.533 114.554 -0.034 0.000 3.816 102 T HA 0.000 4.350 4.350 0.000 0.000 0.228 102 T CA 0.000 62.077 62.100 -0.038 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