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 2vkr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIDPNYRTSR QVVGEHQGHK VYGPVDPPKV LGIHGTIVGV DFDLCIADGS DATA SEQUENCE CITACPVNVF QWYDTPGHPA SEKKADPINE QACIFCMACV NVCPVAAIDV DATA SEQUENCE KPP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.913 174.900 0.021 0.000 0.946 1 G CA 0.000 45.112 45.100 0.020 0.000 0.502 2 I N 2.454 123.035 120.570 0.017 0.000 2.428 2 I HA 0.381 4.550 4.170 -0.001 0.000 0.289 2 I C -0.541 175.597 176.117 0.035 0.000 1.019 2 I CA -0.584 60.720 61.300 0.006 0.000 1.351 2 I CB 1.287 39.268 38.000 -0.031 0.000 1.412 2 I HN 0.060 nan 8.210 nan 0.000 0.513 3 D N 9.850 130.279 120.400 0.047 0.000 2.412 3 D HA 0.043 4.683 4.640 -0.001 0.000 0.257 3 D C -1.606 174.781 176.300 0.144 0.000 1.217 3 D CA -1.844 52.206 54.000 0.084 0.000 0.897 3 D CB 1.111 41.965 40.800 0.090 0.000 1.132 3 D HN 0.313 nan 8.370 nan 0.000 0.493 4 P HA -0.058 nan 4.420 nan 0.000 0.230 4 P C 0.137 177.459 177.300 0.036 0.000 1.158 4 P CA 0.516 63.668 63.100 0.087 0.000 0.769 4 P CB 0.384 32.109 31.700 0.042 0.000 0.807 5 N N -0.564 118.154 118.700 0.030 0.000 2.238 5 N HA 0.013 4.752 4.740 -0.001 0.000 0.222 5 N C 1.406 176.877 175.510 -0.065 0.000 1.133 5 N CA -0.220 52.804 53.050 -0.042 0.000 0.854 5 N CB -0.393 38.085 38.487 -0.015 0.000 1.041 5 N HN 0.322 nan 8.380 nan 0.000 0.510 6 Y N 1.205 121.451 120.300 -0.089 0.000 2.193 6 Y HA -0.103 4.447 4.550 -0.000 0.000 0.285 6 Y C 2.076 177.878 175.900 -0.163 0.000 1.166 6 Y CA 1.144 59.171 58.100 -0.122 0.000 1.181 6 Y CB -0.524 37.824 38.460 -0.187 0.000 0.976 6 Y HN -0.147 nan 8.280 nan 0.000 0.520 7 R N 0.185 120.067 120.500 -1.031 0.000 2.139 7 R HA -0.114 4.226 4.340 -0.001 0.000 0.243 7 R C 1.914 178.103 176.300 -0.185 0.000 1.145 7 R CA 2.142 57.812 56.100 -0.718 0.000 0.976 7 R CB -0.570 29.301 30.300 -0.714 0.000 0.866 7 R HN 0.683 nan 8.270 nan 0.000 0.449 8 T N -3.109 111.361 114.554 -0.142 0.000 3.022 8 T HA 0.067 4.417 4.350 -0.001 0.000 0.250 8 T C 1.565 176.269 174.700 0.007 0.000 1.060 8 T CA 0.415 62.492 62.100 -0.038 0.000 1.013 8 T CB 0.518 69.360 68.868 -0.044 0.000 0.982 8 T HN 0.186 nan 8.240 nan 0.000 0.508 9 S N 0.128 115.841 115.700 0.021 0.000 2.512 9 S HA 0.361 4.830 4.470 -0.001 0.000 0.216 9 S C 0.709 175.362 174.600 0.088 0.000 1.006 9 S CA -0.790 57.439 58.200 0.049 0.000 0.915 9 S CB 0.148 63.374 63.200 0.043 0.000 0.824 9 S HN 0.309 nan 8.310 nan 0.000 0.497 10 R N 1.328 121.914 120.500 0.143 0.000 2.664 10 R HA 0.489 4.829 4.340 -0.001 0.000 0.286 10 R C -0.772 175.651 176.300 0.205 0.000 0.967 10 R CA -0.669 55.544 56.100 0.188 0.000 0.933 10 R CB 1.243 31.703 30.300 0.268 0.000 1.146 10 R HN 0.317 nan 8.270 nan 0.000 0.468 11 Q N 1.403 121.281 119.800 0.131 0.000 2.327 11 Q HA 0.154 4.493 4.340 -0.001 0.000 0.254 11 Q C -0.931 175.085 176.000 0.026 0.000 0.952 11 Q CA -0.253 55.594 55.803 0.074 0.000 0.884 11 Q CB 1.319 30.080 28.738 0.037 0.000 1.224 11 Q HN 0.371 nan 8.270 nan 0.000 0.422 12 V N 6.032 125.898 119.914 -0.079 0.000 2.415 12 V HA 0.046 4.166 4.120 -0.001 0.000 0.267 12 V C 0.929 176.929 176.094 -0.156 0.000 1.042 12 V CA 0.365 62.505 62.300 -0.266 0.000 1.000 12 V CB 0.393 32.009 31.823 -0.346 0.000 1.015 12 V HN 0.841 nan 8.190 nan 0.000 0.478 13 V N 2.254 122.085 119.914 -0.138 0.000 3.590 13 V HA 0.702 4.822 4.120 -0.001 0.000 0.265 13 V C 0.801 176.843 176.094 -0.087 0.000 1.239 13 V CA 0.903 63.157 62.300 -0.077 0.000 1.117 13 V CB -0.220 31.582 31.823 -0.034 0.000 0.818 13 V HN 0.906 nan 8.190 nan 0.000 0.451 14 G N -0.617 108.103 108.800 -0.134 0.000 2.428 14 G HA2 0.568 4.528 3.960 -0.001 0.000 0.304 14 G HA3 0.568 4.528 3.960 -0.001 0.000 0.304 14 G C -2.001 172.810 174.900 -0.148 0.000 1.303 14 G CA -0.537 44.496 45.100 -0.113 0.000 0.825 14 G HN 0.185 nan 8.290 nan 0.000 0.484 15 E N -0.905 119.225 120.200 -0.117 0.000 2.312 15 E HA 0.633 4.983 4.350 -0.001 0.000 0.267 15 E C -1.343 175.190 176.600 -0.112 0.000 0.894 15 E CA -0.822 55.497 56.400 -0.134 0.000 0.773 15 E CB 1.950 31.581 29.700 -0.115 0.000 1.241 15 E HN 0.557 nan 8.360 nan 0.000 0.432 16 H N 3.397 122.238 119.070 -0.382 0.000 3.018 16 H HA 0.106 4.662 4.556 -0.001 0.000 0.334 16 H C -0.788 174.095 175.328 -0.743 0.000 0.983 16 H CA -0.522 55.255 56.048 -0.451 0.000 1.363 16 H CB 0.792 30.328 29.762 -0.376 0.000 1.668 16 H HN 0.461 nan 8.280 nan 0.000 0.513 17 Q N 3.345 122.748 119.800 -0.662 0.000 2.434 17 Q HA -0.204 4.135 4.340 -0.001 0.000 0.299 17 Q C 1.057 176.794 176.000 -0.439 0.000 1.286 17 Q CA 1.516 56.974 55.803 -0.574 0.000 0.872 17 Q CB -1.757 26.539 28.738 -0.736 0.000 1.193 17 Q HN 1.205 nan 8.270 nan 0.000 0.466 18 G N -0.520 108.088 108.800 -0.320 0.000 2.217 18 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.246 18 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.246 18 G C -0.023 174.812 174.900 -0.109 0.000 0.990 18 G CA 0.420 45.419 45.100 -0.168 0.000 0.627 18 G HN 0.869 nan 8.290 nan 0.000 0.522 19 H N -0.265 118.754 119.070 -0.085 0.000 2.670 19 H HA 0.800 5.356 4.556 -0.001 0.000 0.361 19 H C -0.197 175.085 175.328 -0.077 0.000 1.169 19 H CA -0.845 55.173 56.048 -0.050 0.000 1.198 19 H CB 1.527 31.278 29.762 -0.019 0.000 1.700 19 H HN 0.094 nan 8.280 nan 0.000 0.542 20 K N 0.806 121.256 120.400 0.084 0.000 2.168 20 K HA 0.359 4.679 4.320 -0.001 0.000 0.258 20 K C -0.686 175.843 176.600 -0.118 0.000 1.010 20 K CA -0.548 55.678 56.287 -0.101 0.000 0.929 20 K CB 1.303 33.656 32.500 -0.245 0.000 0.998 20 K HN 0.307 nan 8.250 nan 0.000 0.479 21 V N 3.210 122.946 119.914 -0.297 0.000 2.448 21 V HA 0.278 4.398 4.120 -0.001 0.000 0.295 21 V C -1.237 174.693 176.094 -0.273 0.000 1.025 21 V CA -0.779 61.345 62.300 -0.294 0.000 0.859 21 V CB 0.848 32.449 31.823 -0.371 0.000 0.988 21 V HN 0.564 nan 8.190 nan 0.000 0.431 22 Y N 2.695 122.970 120.300 -0.043 0.000 2.331 22 Y HA 0.637 5.186 4.550 -0.001 0.000 0.338 22 Y C 1.028 176.942 175.900 0.024 0.000 0.976 22 Y CA -0.301 57.820 58.100 0.035 0.000 1.137 22 Y CB 1.649 40.197 38.460 0.147 0.000 1.172 22 Y HN 0.754 nan 8.280 nan 0.000 0.478 23 G N 3.880 112.759 108.800 0.132 0.000 2.621 23 G HA2 0.412 4.371 3.960 -0.001 0.000 0.271 23 G HA3 0.412 4.371 3.960 -0.001 0.000 0.271 23 G C -2.649 172.317 174.900 0.110 0.000 1.236 23 G CA -1.389 43.768 45.100 0.095 0.000 0.958 23 G HN 0.350 nan 8.290 nan 0.000 0.512 24 P HA 0.328 nan 4.420 nan 0.000 0.276 24 P C -0.696 176.653 177.300 0.082 0.000 1.244 24 P CA -0.301 62.842 63.100 0.071 0.000 0.801 24 P CB 1.788 33.525 31.700 0.062 0.000 1.006 25 V N 0.669 120.628 119.914 0.074 0.000 2.531 25 V HA 0.551 4.671 4.120 -0.001 0.000 0.301 25 V C -1.396 174.746 176.094 0.080 0.000 1.034 25 V CA -0.495 61.860 62.300 0.092 0.000 0.865 25 V CB 1.488 33.368 31.823 0.094 0.000 0.995 25 V HN 0.451 nan 8.190 nan 0.000 0.424 26 D N 7.335 127.789 120.400 0.090 0.000 2.405 26 D HA 0.522 5.162 4.640 -0.001 0.000 0.264 26 D C -2.895 173.453 176.300 0.080 0.000 1.240 26 D CA -1.538 52.505 54.000 0.071 0.000 0.893 26 D CB 1.944 42.778 40.800 0.057 0.000 1.198 26 D HN 0.445 nan 8.370 nan 0.000 0.514 27 P HA 0.182 nan 4.420 nan 0.000 0.269 27 P C -1.897 175.439 177.300 0.059 0.000 1.215 27 P CA -0.985 62.168 63.100 0.089 0.000 0.780 27 P CB 0.435 32.185 31.700 0.083 0.000 0.898 28 P HA 0.109 nan 4.420 nan 0.000 0.261 28 P C 0.234 177.601 177.300 0.112 0.000 1.268 28 P CA 0.528 63.677 63.100 0.081 0.000 0.833 28 P CB 0.369 32.097 31.700 0.045 0.000 1.231 29 K N -0.616 119.820 120.400 0.061 0.000 2.262 29 K HA 0.152 4.472 4.320 -0.001 0.000 0.200 29 K C 0.695 177.346 176.600 0.085 0.000 1.049 29 K CA 0.582 56.858 56.287 -0.019 0.000 0.979 29 K CB -0.142 32.325 32.500 -0.055 0.000 0.773 29 K HN -0.055 nan 8.250 nan 0.000 0.474 30 V N 2.082 122.089 119.914 0.156 0.000 2.407 30 V HA 0.272 4.392 4.120 -0.001 0.000 0.291 30 V C 0.044 176.268 176.094 0.217 0.000 1.018 30 V CA -0.517 61.900 62.300 0.195 0.000 0.842 30 V CB 1.591 33.485 31.823 0.119 0.000 0.996 30 V HN 0.170 nan 8.190 nan 0.000 0.426 31 L N 3.632 125.012 121.223 0.261 0.000 2.920 31 L HA 0.521 4.861 4.340 -0.001 0.000 0.257 31 L C 1.289 178.295 176.870 0.228 0.000 1.150 31 L CA 0.552 55.548 54.840 0.261 0.000 0.959 31 L CB 0.431 42.676 42.059 0.311 0.000 1.321 31 L HN 0.945 nan 8.230 nan 0.000 0.555 32 G N 1.512 110.417 108.800 0.176 0.000 2.645 32 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.246 32 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.246 32 G C -0.475 174.451 174.900 0.044 0.000 1.322 32 G CA -0.442 44.727 45.100 0.116 0.000 0.898 32 G HN 0.058 nan 8.290 nan 0.000 0.573 33 I N 1.058 121.629 120.570 0.001 0.000 2.377 33 I HA 0.377 4.547 4.170 -0.001 0.000 0.293 33 I C 0.323 176.403 176.117 -0.062 0.000 0.987 33 I CA -0.564 60.645 61.300 -0.151 0.000 1.185 33 I CB 1.557 39.326 38.000 -0.385 0.000 1.341 33 I HN 0.451 nan 8.210 nan 0.000 0.455 34 H N 4.405 123.194 119.070 -0.467 0.000 2.476 34 H HA 0.572 5.128 4.556 -0.001 0.000 0.328 34 H C 0.229 175.437 175.328 -0.200 0.000 1.073 34 H CA -0.349 55.505 56.048 -0.325 0.000 1.229 34 H CB 1.811 31.185 29.762 -0.648 0.000 1.432 34 H HN 0.881 nan 8.280 nan 0.000 0.477 35 G N 1.897 110.753 108.800 0.093 0.000 2.629 35 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.686 35 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.686 35 G C 0.174 175.247 174.900 0.287 0.000 1.232 35 G CA -0.112 45.034 45.100 0.076 0.000 0.803 35 G HN 0.562 nan 8.290 nan 0.000 0.638 36 T N 0.677 115.377 114.554 0.244 0.000 3.138 36 T HA 0.231 4.580 4.350 -0.001 0.000 0.245 36 T C 2.571 177.357 174.700 0.144 0.000 0.982 36 T CA 1.126 63.367 62.100 0.235 0.000 1.134 36 T CB 0.006 69.015 68.868 0.235 0.000 1.032 36 T HN 0.444 nan 8.240 nan 0.000 0.442 37 I N 1.468 122.108 120.570 0.118 0.000 2.202 37 I HA -0.004 4.166 4.170 -0.001 0.000 0.242 37 I C 0.222 176.417 176.117 0.130 0.000 1.091 37 I CA 0.958 62.335 61.300 0.128 0.000 1.368 37 I CB 0.142 38.212 38.000 0.116 0.000 1.058 37 I HN 0.011 nan 8.210 nan 0.000 0.410 38 V N 1.421 121.375 119.914 0.067 0.000 2.326 38 V HA 0.514 4.633 4.120 -0.001 0.000 0.281 38 V C 0.231 176.366 176.094 0.069 0.000 1.015 38 V CA -0.692 61.641 62.300 0.055 0.000 0.823 38 V CB 0.823 32.597 31.823 -0.081 0.000 1.009 38 V HN 0.246 nan 8.190 nan 0.000 0.436 39 G N 3.517 112.382 108.800 0.108 0.000 2.335 39 G HA2 0.597 4.556 3.960 -0.001 0.000 0.316 39 G HA3 0.597 4.556 3.960 -0.001 0.000 0.316 39 G C -0.889 173.977 174.900 -0.055 0.000 1.129 39 G CA -0.401 44.687 45.100 -0.020 0.000 0.899 39 G HN 0.526 nan 8.290 nan 0.000 0.448 40 V N 2.972 122.842 119.914 -0.074 0.000 2.444 40 V HA 0.218 4.338 4.120 -0.001 0.000 0.294 40 V C -0.594 175.468 176.094 -0.054 0.000 1.022 40 V CA -1.025 61.285 62.300 0.018 0.000 0.850 40 V CB 1.721 33.674 31.823 0.217 0.000 0.992 40 V HN 0.760 nan 8.190 nan 0.000 0.426 41 D N 4.050 124.429 120.400 -0.034 0.000 2.359 41 D HA 0.137 4.777 4.640 -0.001 0.000 0.250 41 D C 0.734 177.144 176.300 0.184 0.000 1.264 41 D CA -0.155 53.844 54.000 -0.002 0.000 0.911 41 D CB 0.645 41.430 40.800 -0.026 0.000 1.056 41 D HN 0.327 nan 8.370 nan 0.000 0.499 42 F N 1.734 121.653 119.950 -0.052 0.000 2.333 42 F HA -0.101 4.426 4.527 -0.001 0.000 0.300 42 F C 1.871 177.565 175.800 -0.177 0.000 1.083 42 F CA 0.573 58.493 58.000 -0.133 0.000 1.395 42 F CB -0.182 38.719 39.000 -0.165 0.000 1.056 42 F HN 0.419 nan 8.300 nan 0.000 0.529 43 D N -0.471 120.030 120.400 0.168 0.000 2.347 43 D HA -0.003 4.637 4.640 -0.001 0.000 0.215 43 D C 2.272 178.692 176.300 0.200 0.000 0.976 43 D CA 0.602 54.749 54.000 0.245 0.000 0.884 43 D CB 0.251 41.193 40.800 0.236 0.000 0.915 43 D HN 0.300 nan 8.370 nan 0.000 0.526 44 L N -0.267 121.030 121.223 0.124 0.000 2.467 44 L HA 0.148 4.487 4.340 -0.001 0.000 0.213 44 L C 1.208 178.121 176.870 0.071 0.000 1.053 44 L CA -0.152 54.742 54.840 0.090 0.000 0.847 44 L CB 0.351 42.445 42.059 0.058 0.000 1.075 44 L HN -0.031 nan 8.230 nan 0.000 0.479 45 C N 2.724 122.061 119.300 0.061 0.000 2.523 45 C HA 0.009 4.469 4.460 -0.001 0.000 0.406 45 C C 1.780 176.784 174.990 0.023 0.000 1.449 45 C CA -0.277 58.761 59.018 0.032 0.000 1.588 45 C CB -0.794 26.959 27.740 0.022 0.000 2.514 45 C HN 0.468 nan 8.230 nan 0.000 0.606 46 I N 4.206 124.793 120.570 0.028 0.000 3.941 46 I HA 0.432 4.602 4.170 -0.001 0.000 0.335 46 I C 1.094 177.218 176.117 0.012 0.000 1.402 46 I CA 0.390 61.703 61.300 0.022 0.000 1.112 46 I CB -0.500 37.512 38.000 0.021 0.000 1.043 46 I HN 0.936 nan 8.210 nan 0.000 0.395 47 A N 1.850 124.702 122.820 0.053 0.000 2.914 47 A HA -0.308 4.011 4.320 -0.001 0.000 0.280 47 A C 1.013 178.695 177.584 0.164 0.000 1.447 47 A CA 1.170 53.279 52.037 0.120 0.000 0.759 47 A CB -2.778 16.134 19.000 -0.146 0.000 1.034 47 A HN 0.777 nan 8.150 nan 0.000 0.529 48 D N -0.577 119.912 120.400 0.148 0.000 2.117 48 D HA 0.259 4.899 4.640 -0.001 0.000 0.198 48 D C 1.800 178.209 176.300 0.180 0.000 0.982 48 D CA 2.652 56.716 54.000 0.107 0.000 0.828 48 D CB -0.172 40.654 40.800 0.043 0.000 0.967 48 D HN 1.916 nan 8.370 nan 0.000 0.464 49 G N -1.093 107.835 108.800 0.212 0.000 2.175 49 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.244 49 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.244 49 G C 1.334 176.207 174.900 -0.046 0.000 0.982 49 G CA 0.704 45.889 45.100 0.141 0.000 0.641 49 G HN 0.325 nan 8.290 nan 0.000 0.527 50 S N -0.352 115.314 115.700 -0.056 0.000 2.387 50 S HA -0.149 4.320 4.470 -0.001 0.000 0.226 50 S C 2.824 177.343 174.600 -0.135 0.000 1.026 50 S CA 2.119 60.277 58.200 -0.070 0.000 0.972 50 S CB -0.550 62.620 63.200 -0.049 0.000 0.814 50 S HN 1.381 nan 8.310 nan 0.000 0.477 51 C N 1.423 120.572 119.300 -0.252 0.000 2.429 51 C HA 0.059 4.519 4.460 -0.001 0.000 0.277 51 C C 2.279 177.076 174.990 -0.322 0.000 1.262 51 C CA 0.133 58.915 59.018 -0.393 0.000 1.733 51 C CB -1.675 25.564 27.740 -0.835 0.000 2.010 51 C HN 0.496 nan 8.230 nan 0.000 0.483 52 I N 1.521 121.866 120.570 -0.375 0.000 2.315 52 I HA -0.139 4.031 4.170 -0.001 0.000 0.248 52 I C 2.723 178.779 176.117 -0.101 0.000 1.117 52 I CA 1.823 62.991 61.300 -0.220 0.000 1.404 52 I CB -0.857 36.852 38.000 -0.484 0.000 1.071 52 I HN 0.375 nan 8.210 nan 0.000 0.419 53 T N 0.598 115.091 114.554 -0.101 0.000 2.995 53 T HA 0.009 4.358 4.350 -0.001 0.000 0.269 53 T C 1.848 176.537 174.700 -0.019 0.000 1.091 53 T CA 1.244 63.319 62.100 -0.041 0.000 1.128 53 T CB 0.017 68.872 68.868 -0.022 0.000 0.891 53 T HN 0.454 nan 8.240 nan 0.000 0.492 54 A N -0.128 122.680 122.820 -0.021 0.000 2.044 54 A HA 0.162 4.482 4.320 -0.001 0.000 0.213 54 A C 1.425 179.029 177.584 0.034 0.000 1.169 54 A CA -0.146 51.893 52.037 0.003 0.000 0.724 54 A CB -0.528 18.469 19.000 -0.006 0.000 0.840 54 A HN 0.531 nan 8.150 nan 0.000 0.463 55 C N 2.752 122.099 119.300 0.078 0.000 2.651 55 C HA 0.311 4.771 4.460 -0.001 0.000 0.410 55 C C -0.483 174.521 174.990 0.024 0.000 1.372 55 C CA -0.984 58.089 59.018 0.092 0.000 1.707 55 C CB 0.163 28.016 27.740 0.188 0.000 2.501 55 C HN 0.473 nan 8.230 nan 0.000 0.598 56 P HA -0.020 nan 4.420 nan 0.000 0.233 56 P C 0.777 178.056 177.300 -0.034 0.000 1.167 56 P CA 1.154 64.245 63.100 -0.016 0.000 0.770 56 P CB 0.231 31.920 31.700 -0.018 0.000 0.837 57 V N -0.252 119.628 119.914 -0.056 0.000 3.346 57 V HA 0.190 4.310 4.120 -0.001 0.000 0.309 57 V C 0.239 176.279 176.094 -0.089 0.000 1.457 57 V CA -0.125 62.127 62.300 -0.080 0.000 1.069 57 V CB -0.923 30.831 31.823 -0.115 0.000 0.944 57 V HN 0.143 nan 8.190 nan 0.000 0.449 58 N N -0.127 118.532 118.700 -0.069 0.000 2.738 58 N HA -0.160 4.579 4.740 -0.001 0.000 0.249 58 N C 1.133 176.566 175.510 -0.128 0.000 1.047 58 N CA 0.816 53.830 53.050 -0.060 0.000 0.707 58 N CB -0.985 37.476 38.487 -0.044 0.000 0.937 58 N HN 0.335 nan 8.380 nan 0.000 0.545 59 V N -0.933 118.825 119.914 -0.260 0.000 2.392 59 V HA -0.161 3.958 4.120 -0.001 0.000 0.249 59 V C 1.036 176.833 176.094 -0.495 0.000 1.059 59 V CA 1.806 63.818 62.300 -0.479 0.000 1.051 59 V CB -0.267 31.059 31.823 -0.827 0.000 0.658 59 V HN 0.294 nan 8.190 nan 0.000 0.455 60 F N 0.317 120.202 119.950 -0.108 0.000 2.397 60 F HA 0.596 5.123 4.527 -0.001 0.000 0.331 60 F C 0.285 175.987 175.800 -0.163 0.000 1.090 60 F CA -0.851 57.069 58.000 -0.132 0.000 1.065 60 F CB 0.942 39.827 39.000 -0.192 0.000 1.184 60 F HN 0.118 nan 8.300 nan 0.000 0.499 61 Q N 0.724 120.559 119.800 0.059 0.000 2.345 61 Q HA 0.405 4.744 4.340 -0.001 0.000 0.275 61 Q C -1.862 174.178 176.000 0.067 0.000 1.063 61 Q CA -1.065 54.736 55.803 -0.004 0.000 0.819 61 Q CB 1.378 30.154 28.738 0.063 0.000 1.356 61 Q HN 0.679 nan 8.270 nan 0.000 0.418 62 W N 1.868 123.237 121.300 0.115 0.000 2.257 62 W HA 0.187 4.847 4.660 -0.000 0.000 0.337 62 W C -0.417 176.200 176.519 0.164 0.000 1.321 62 W CA 0.010 57.407 57.345 0.088 0.000 1.267 62 W CB 0.385 29.866 29.460 0.035 0.000 1.187 62 W HN 0.600 nan 8.180 nan 0.000 0.565 63 Y N 3.415 123.894 120.300 0.298 0.000 2.373 63 Y HA 0.197 4.747 4.550 -0.000 0.000 0.336 63 Y C -0.460 175.456 175.900 0.026 0.000 0.979 63 Y CA -1.355 56.836 58.100 0.153 0.000 1.080 63 Y CB 0.868 39.431 38.460 0.171 0.000 1.190 63 Y HN 0.257 nan 8.280 nan 0.000 0.446 64 D N 3.342 123.474 120.400 -0.447 0.000 2.351 64 D HA 0.195 4.835 4.640 -0.001 0.000 0.251 64 D C -0.141 175.750 176.300 -0.682 0.000 1.137 64 D CA 0.398 54.130 54.000 -0.448 0.000 0.879 64 D CB 1.388 42.033 40.800 -0.259 0.000 1.181 64 D HN 0.600 nan 8.370 nan 0.000 0.448 65 T N -1.008 113.290 114.554 -0.425 0.000 3.542 65 T HA 0.325 4.674 4.350 -0.001 0.000 0.276 65 T C -2.784 171.832 174.700 -0.141 0.000 1.412 65 T CA -1.798 60.123 62.100 -0.298 0.000 1.664 65 T CB 0.974 69.666 68.868 -0.293 0.000 0.863 65 T HN 0.036 nan 8.240 nan 0.000 0.661 66 P HA 0.304 nan 4.420 nan 0.000 0.264 66 P C 1.198 178.480 177.300 -0.029 0.000 1.193 66 P CA 1.008 64.063 63.100 -0.075 0.000 0.763 66 P CB 0.530 32.186 31.700 -0.073 0.000 0.810 67 G N 1.198 109.986 108.800 -0.019 0.000 2.176 67 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.253 67 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.253 67 G C 0.342 175.247 174.900 0.009 0.000 0.979 67 G CA -0.069 45.025 45.100 -0.010 0.000 0.641 67 G HN 0.847 nan 8.290 nan 0.000 0.530 68 H N 2.429 121.470 119.070 -0.049 0.000 2.803 68 H HA 0.230 4.785 4.556 -0.001 0.000 0.330 68 H C -0.676 174.632 175.328 -0.033 0.000 1.057 68 H CA -0.381 55.648 56.048 -0.032 0.000 1.458 68 H CB 1.658 31.395 29.762 -0.041 0.000 1.470 68 H HN 0.144 nan 8.280 nan 0.000 0.560 69 P HA -0.094 nan 4.420 nan 0.000 0.222 69 P C 0.764 177.987 177.300 -0.129 0.000 1.147 69 P CA 1.277 64.213 63.100 -0.272 0.000 0.790 69 P CB 0.239 31.760 31.700 -0.299 0.000 0.780 70 A N -0.533 122.288 122.820 0.003 0.000 2.014 70 A HA 0.285 4.605 4.320 -0.001 0.000 0.210 70 A C 0.936 178.600 177.584 0.133 0.000 1.188 70 A CA 1.049 53.180 52.037 0.156 0.000 0.731 70 A CB -0.148 19.022 19.000 0.283 0.000 0.858 70 A HN 0.401 nan 8.150 nan 0.000 0.464 71 S N -2.133 113.677 115.700 0.184 0.000 2.622 71 S HA 0.333 4.803 4.470 -0.001 0.000 0.275 71 S C -0.691 173.890 174.600 -0.032 0.000 1.112 71 S CA -0.561 57.645 58.200 0.011 0.000 0.837 71 S CB 0.581 63.750 63.200 -0.052 0.000 1.082 71 S HN 0.020 nan 8.310 nan 0.000 0.456 72 E N 0.882 121.018 120.200 -0.107 0.000 2.479 72 E HA 0.172 4.522 4.350 -0.001 0.000 0.193 72 E C 0.209 176.685 176.600 -0.208 0.000 1.049 72 E CA 0.433 56.754 56.400 -0.131 0.000 0.870 72 E CB 0.076 29.700 29.700 -0.127 0.000 0.944 72 E HN 0.731 nan 8.360 nan 0.000 0.492 73 K N -0.725 119.527 120.400 -0.247 0.000 2.533 73 K HA 0.664 4.983 4.320 -0.001 0.000 0.272 73 K C -0.904 175.579 176.600 -0.195 0.000 0.985 73 K CA -0.908 55.221 56.287 -0.263 0.000 0.876 73 K CB 2.330 34.625 32.500 -0.342 0.000 1.452 73 K HN -0.296 nan 8.250 nan 0.000 0.439 74 K N -0.213 120.147 120.400 -0.067 0.000 2.548 74 K HA 0.539 4.858 4.320 -0.001 0.000 0.282 74 K C -1.619 175.107 176.600 0.209 0.000 1.006 74 K CA -0.896 55.367 56.287 -0.040 0.000 0.892 74 K CB 2.353 34.435 32.500 -0.698 0.000 1.499 74 K HN 0.735 nan 8.250 nan 0.000 0.433 75 A N 1.486 124.366 122.820 0.099 0.000 2.376 75 A HA 0.184 4.504 4.320 -0.001 0.000 0.298 75 A C -0.902 176.854 177.584 0.287 0.000 1.271 75 A CA 0.190 52.238 52.037 0.019 0.000 0.926 75 A CB -0.413 18.434 19.000 -0.255 0.000 1.141 75 A HN 0.604 nan 8.150 nan 0.000 0.539 76 D N 3.495 124.087 120.400 0.321 0.000 2.232 76 D HA 0.394 5.034 4.640 -0.001 0.000 0.242 76 D C -2.145 174.288 176.300 0.221 0.000 1.093 76 D CA -1.741 52.494 54.000 0.392 0.000 0.845 76 D CB 1.372 42.408 40.800 0.394 0.000 1.124 76 D HN 0.252 nan 8.370 nan 0.000 0.467 77 P HA 0.100 nan 4.420 nan 0.000 0.226 77 P C 0.867 178.044 177.300 -0.205 0.000 1.783 77 P CA -0.023 62.961 63.100 -0.194 0.000 0.980 77 P CB -0.139 31.427 31.700 -0.224 0.000 1.967 78 I N 0.709 121.258 120.570 -0.035 0.000 2.676 78 I HA -0.086 4.084 4.170 -0.001 0.000 0.259 78 I C 0.389 176.501 176.117 -0.009 0.000 1.194 78 I CA 0.864 62.211 61.300 0.079 0.000 1.473 78 I CB 0.208 38.239 38.000 0.051 0.000 1.096 78 I HN -0.021 nan 8.210 nan 0.000 0.443 79 N N 1.379 120.016 118.700 -0.106 0.000 2.538 79 N HA 0.027 4.767 4.740 -0.001 0.000 0.291 79 N C 0.860 176.262 175.510 -0.180 0.000 1.323 79 N CA 0.060 53.036 53.050 -0.122 0.000 0.934 79 N CB 0.296 38.709 38.487 -0.124 0.000 1.255 79 N HN 0.558 nan 8.380 nan 0.000 0.509 80 E N -0.227 119.873 120.200 -0.168 0.000 2.204 80 E HA -0.147 4.203 4.350 -0.001 0.000 0.194 80 E C 0.983 177.496 176.600 -0.145 0.000 0.989 80 E CA 0.825 57.109 56.400 -0.193 0.000 0.824 80 E CB 0.053 29.671 29.700 -0.137 0.000 0.756 80 E HN 0.062 nan 8.360 nan 0.000 0.477 81 Q N 0.434 120.178 119.800 -0.093 0.000 2.291 81 Q HA -0.034 4.306 4.340 -0.001 0.000 0.206 81 Q C 1.973 177.904 176.000 -0.116 0.000 0.976 81 Q CA 1.386 57.146 55.803 -0.072 0.000 0.875 81 Q CB -0.035 28.679 28.738 -0.039 0.000 0.927 81 Q HN 0.509 nan 8.270 nan 0.000 0.450 82 A N -0.024 122.705 122.820 -0.151 0.000 2.208 82 A HA -0.020 4.300 4.320 -0.001 0.000 0.209 82 A C 1.092 178.525 177.584 -0.252 0.000 1.161 82 A CA -0.150 51.787 52.037 -0.166 0.000 0.782 82 A CB -0.392 18.523 19.000 -0.142 0.000 0.816 82 A HN 0.413 nan 8.150 nan 0.000 0.477 83 C N 1.893 120.985 119.300 -0.348 0.000 2.538 83 C HA 0.213 4.672 4.460 -0.001 0.000 0.408 83 C C 1.537 176.064 174.990 -0.772 0.000 1.421 83 C CA 0.226 58.930 59.018 -0.524 0.000 1.642 83 C CB -0.721 26.669 27.740 -0.584 0.000 2.553 83 C HN 0.621 nan 8.230 nan 0.000 0.604 84 I N 3.639 123.863 120.570 -0.578 0.000 3.914 84 I HA 0.354 4.523 4.170 -0.001 0.000 0.333 84 I C 0.341 176.299 176.117 -0.264 0.000 1.449 84 I CA -0.303 60.735 61.300 -0.437 0.000 1.135 84 I CB -1.582 36.328 38.000 -0.151 0.000 1.073 84 I HN 0.711 nan 8.210 nan 0.000 0.401 85 F N 0.633 120.578 119.950 -0.008 0.000 3.067 85 F HA -0.270 4.257 4.527 -0.001 0.000 0.279 85 F C 2.082 177.887 175.800 0.008 0.000 0.945 85 F CA 0.720 58.721 58.000 0.002 0.000 0.948 85 F CB -2.630 36.370 39.000 -0.000 0.000 0.898 85 F HN 0.554 nan 8.300 nan 0.000 0.746 86 C N -1.808 117.542 119.300 0.082 0.000 2.432 86 C HA 0.004 4.464 4.460 -0.001 0.000 0.282 86 C C 2.137 177.174 174.990 0.078 0.000 1.388 86 C CA 0.545 59.604 59.018 0.069 0.000 1.777 86 C CB -0.114 27.644 27.740 0.030 0.000 1.882 86 C HN 0.721 nan 8.230 nan 0.000 0.520 87 M N -0.442 119.215 119.600 0.095 0.000 2.899 87 M HA -0.257 4.223 4.480 -0.001 0.000 0.195 87 M C 1.285 177.626 176.300 0.068 0.000 0.603 87 M CA 1.035 56.390 55.300 0.092 0.000 0.712 87 M CB -2.647 30.004 32.600 0.086 0.000 2.569 87 M HN 0.742 nan 8.290 nan 0.000 0.406 88 A N 0.082 122.938 122.820 0.060 0.000 1.877 88 A HA -0.199 4.121 4.320 -0.001 0.000 0.216 88 A C 2.281 179.889 177.584 0.040 0.000 1.186 88 A CA 2.568 54.631 52.037 0.043 0.000 0.620 88 A CB -1.096 17.926 19.000 0.037 0.000 0.822 88 A HN 1.005 nan 8.150 nan 0.000 0.443 89 C N -1.486 117.856 119.300 0.070 0.000 2.398 89 C HA -0.087 4.372 4.460 -0.001 0.000 0.276 89 C C 2.366 177.361 174.990 0.008 0.000 1.222 89 C CA 0.945 59.983 59.018 0.034 0.000 1.746 89 C CB -1.762 26.077 27.740 0.165 0.000 2.039 89 C HN 0.319 nan 8.230 nan 0.000 0.470 90 V N 2.584 122.529 119.914 0.053 0.000 2.295 90 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 90 V C 2.640 178.747 176.094 0.022 0.000 1.049 90 V CA 2.595 64.920 62.300 0.043 0.000 1.024 90 V CB -0.894 30.968 31.823 0.065 0.000 0.648 90 V HN 0.535 nan 8.190 nan 0.000 0.447 91 N N 0.402 119.116 118.700 0.023 0.000 2.244 91 N HA -0.113 4.627 4.740 -0.001 0.000 0.183 91 N C 1.592 177.103 175.510 0.002 0.000 1.016 91 N CA 1.720 54.779 53.050 0.014 0.000 0.866 91 N CB -0.191 38.306 38.487 0.018 0.000 0.980 91 N HN 0.592 nan 8.380 nan 0.000 0.430 92 V N -2.774 117.135 119.914 -0.009 0.000 3.644 92 V HA 0.259 4.378 4.120 -0.001 0.000 0.267 92 V C 1.060 177.137 176.094 -0.028 0.000 1.277 92 V CA -0.553 61.737 62.300 -0.017 0.000 1.096 92 V CB -0.767 31.042 31.823 -0.023 0.000 0.828 92 V HN 0.150 nan 8.190 nan 0.000 0.446 93 C N 4.727 124.004 119.300 -0.038 0.000 2.633 93 C HA 0.351 4.810 4.460 -0.001 0.000 0.415 93 C C 0.276 175.255 174.990 -0.018 0.000 1.393 93 C CA -0.429 58.563 59.018 -0.043 0.000 1.700 93 C CB 0.651 28.359 27.740 -0.054 0.000 2.541 93 C HN 0.551 nan 8.230 nan 0.000 0.603 94 P HA -0.053 nan 4.420 nan 0.000 0.229 94 P C 0.741 178.042 177.300 0.002 0.000 1.160 94 P CA 1.511 64.609 63.100 -0.002 0.000 0.777 94 P CB -0.159 31.541 31.700 0.001 0.000 0.814 95 V N -5.173 114.742 119.914 0.002 0.000 3.319 95 V HA 0.685 4.805 4.120 -0.001 0.000 0.317 95 V C 0.984 177.083 176.094 0.009 0.000 1.411 95 V CA -0.344 61.961 62.300 0.009 0.000 1.112 95 V CB -0.928 30.905 31.823 0.016 0.000 1.031 95 V HN 0.092 nan 8.190 nan 0.000 0.448 96 A N 0.672 123.495 122.820 0.004 0.000 2.640 96 A HA -0.151 4.169 4.320 -0.001 0.000 0.300 96 A C 1.520 179.109 177.584 0.008 0.000 1.499 96 A CA 1.164 53.205 52.037 0.007 0.000 0.759 96 A CB -1.583 17.424 19.000 0.012 0.000 1.048 96 A HN 1.976 nan 8.150 nan 0.000 0.450 97 A N -0.867 121.955 122.820 0.003 0.000 2.251 97 A HA 0.537 4.857 4.320 -0.001 0.000 0.209 97 A C 0.748 178.331 177.584 -0.000 0.000 1.187 97 A CA 0.840 52.881 52.037 0.006 0.000 0.823 97 A CB -0.010 19.001 19.000 0.018 0.000 0.846 97 A HN 0.868 nan 8.150 nan 0.000 0.486 98 I N 0.015 120.589 120.570 0.008 0.000 2.474 98 I HA 0.329 4.499 4.170 -0.001 0.000 0.294 98 I C -1.146 175.006 176.117 0.057 0.000 1.005 98 I CA -0.686 60.635 61.300 0.036 0.000 1.113 98 I CB 1.944 39.972 38.000 0.046 0.000 1.289 98 I HN 0.068 nan 8.210 nan 0.000 0.436 99 D N 5.921 126.370 120.400 0.081 0.000 2.696 99 D HA 0.391 5.031 4.640 -0.001 0.000 0.251 99 D C -1.448 174.944 176.300 0.153 0.000 1.188 99 D CA -0.235 53.837 54.000 0.120 0.000 0.876 99 D CB 2.552 43.453 40.800 0.167 0.000 1.334 99 D HN 0.134 nan 8.370 nan 0.000 0.540 100 V N 3.454 123.454 119.914 0.143 0.000 2.547 100 V HA 0.522 4.642 4.120 -0.001 0.000 0.299 100 V C -0.048 176.131 176.094 0.141 0.000 1.040 100 V CA -0.611 61.792 62.300 0.171 0.000 0.913 100 V CB 1.868 33.814 31.823 0.205 0.000 0.992 100 V HN 0.523 nan 8.190 nan 0.000 0.449 101 K N 4.600 125.090 120.400 0.150 0.000 2.656 101 K HA 0.462 4.781 4.320 -0.001 0.000 0.253 101 K C -3.003 173.601 176.600 0.007 0.000 1.002 101 K CA -1.472 54.837 56.287 0.036 0.000 0.880 101 K CB 2.170 34.669 32.500 -0.003 0.000 1.232 101 K HN 0.353 nan 8.250 nan 0.000 0.456 102 P HA 0.002 nan 4.420 nan 0.000 0.262 102 P C -2.253 174.952 177.300 -0.157 0.000 1.182 102 P CA -0.566 62.218 63.100 -0.527 0.000 0.761 102 P CB -0.049 31.196 31.700 -0.759 0.000 0.795 103 P HA 0.000 nan 4.420 nan 0.000 0.216 103 P CA 0.000 63.107 63.100 0.012 0.000 0.800 103 P CB 0.000 31.745 31.700 0.075 0.000 0.726