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 3kng_1_A DATA FIRST_RESID 11 DATA SEQUENCE ADEVTFVNRF TVHGAPAEFE SVFARTAAFF ARQPGFVRHT LLRERDKDNS DATA SEQUENCE YVNIAVWTDH DAFRRALAQP GFLPHATALR ALSTSEHGLF TARQTLPE 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.602 177.584 0.029 0.000 1.274 11 A CA 0.000 52.050 52.037 0.021 0.000 0.836 11 A CB 0.000 19.011 19.000 0.019 0.000 0.831 12 D N 1.158 121.579 120.400 0.036 0.000 2.277 12 D HA 0.074 4.714 4.640 -0.001 0.000 0.208 12 D C 0.150 176.492 176.300 0.070 0.000 0.962 12 D CA 0.488 54.519 54.000 0.052 0.000 0.865 12 D CB -0.023 40.810 40.800 0.055 0.000 0.939 12 D HN 0.562 nan 8.370 nan 0.000 0.510 13 E N 0.725 120.963 120.200 0.063 0.000 2.502 13 E HA 0.094 4.443 4.350 -0.001 0.000 0.261 13 E C 0.058 176.711 176.600 0.089 0.000 0.974 13 E CA 0.066 56.514 56.400 0.078 0.000 0.936 13 E CB 1.367 31.095 29.700 0.047 0.000 0.926 13 E HN -0.041 nan 8.360 nan 0.000 0.459 14 V N 0.266 120.256 119.914 0.126 0.000 2.715 14 V HA 0.588 4.707 4.120 -0.001 0.000 0.310 14 V C -0.215 175.964 176.094 0.143 0.000 1.054 14 V CA -0.749 61.615 62.300 0.106 0.000 0.928 14 V CB 2.148 34.004 31.823 0.056 0.000 1.007 14 V HN 0.513 nan 8.190 nan 0.000 0.437 15 T N 4.940 119.583 114.554 0.147 0.000 2.809 15 T HA 0.524 4.873 4.350 -0.001 0.000 0.284 15 T C -0.976 173.887 174.700 0.270 0.000 0.992 15 T CA 0.055 62.266 62.100 0.185 0.000 0.957 15 T CB 0.928 69.862 68.868 0.109 0.000 0.942 15 T HN 0.681 nan 8.240 nan 0.000 0.439 16 F N 4.697 124.714 119.950 0.112 0.000 2.405 16 F HA 0.605 5.132 4.527 -0.000 0.000 0.355 16 F C -0.622 175.295 175.800 0.194 0.000 1.121 16 F CA -0.930 57.141 58.000 0.119 0.000 1.112 16 F CB 0.690 39.751 39.000 0.101 0.000 1.126 16 F HN 0.240 nan 8.300 nan 0.000 0.481 17 V N 6.075 125.831 119.914 -0.263 0.000 2.409 17 V HA 0.367 4.487 4.120 -0.001 0.000 0.291 17 V C -0.911 174.930 176.094 -0.421 0.000 1.020 17 V CA -0.848 61.302 62.300 -0.249 0.000 0.848 17 V CB 1.575 33.252 31.823 -0.244 0.000 0.990 17 V HN 0.706 nan 8.190 nan 0.000 0.430 18 N N 3.216 121.732 118.700 -0.307 0.000 2.372 18 N HA 0.531 5.270 4.740 -0.001 0.000 0.291 18 N C -0.556 174.802 175.510 -0.253 0.000 1.024 18 N CA -0.739 52.111 53.050 -0.334 0.000 0.873 18 N CB 1.856 40.110 38.487 -0.389 0.000 1.206 18 N HN 0.609 nan 8.380 nan 0.000 0.486 19 R N 3.108 123.457 120.500 -0.253 0.000 2.265 19 R HA 0.362 4.702 4.340 -0.001 0.000 0.328 19 R C -1.284 174.904 176.300 -0.187 0.000 0.969 19 R CA -0.401 55.622 56.100 -0.129 0.000 0.832 19 R CB 0.276 30.542 30.300 -0.057 0.000 1.139 19 R HN 0.417 nan 8.270 nan 0.000 0.457 20 F N 1.715 121.728 119.950 0.105 0.000 2.404 20 F HA 0.303 4.830 4.527 -0.000 0.000 0.339 20 F C 0.544 176.315 175.800 -0.048 0.000 1.105 20 F CA -0.380 57.653 58.000 0.055 0.000 1.087 20 F CB 2.252 41.261 39.000 0.014 0.000 1.143 20 F HN 0.298 nan 8.300 nan 0.000 0.491 21 T N 3.249 117.858 114.554 0.091 0.000 2.772 21 T HA 0.411 4.760 4.350 -0.001 0.000 0.288 21 T C -0.440 174.038 174.700 -0.369 0.000 0.994 21 T CA -0.569 61.457 62.100 -0.123 0.000 0.951 21 T CB 0.945 69.750 68.868 -0.105 0.000 0.933 21 T HN 0.211 nan 8.240 nan 0.000 0.447 22 V N 5.137 124.797 119.914 -0.423 0.000 2.406 22 V HA 0.208 4.327 4.120 -0.001 0.000 0.272 22 V C 0.899 176.731 176.094 -0.436 0.000 1.043 22 V CA -0.397 61.627 62.300 -0.461 0.000 0.915 22 V CB 0.594 32.106 31.823 -0.518 0.000 0.988 22 V HN 0.933 nan 8.190 nan 0.000 0.466 23 H N 2.974 122.035 119.070 -0.015 0.000 2.654 23 H HA 0.246 4.802 4.556 -0.001 0.000 0.264 23 H C 1.254 176.596 175.328 0.023 0.000 0.954 23 H CA 0.690 56.747 56.048 0.014 0.000 1.199 23 H CB 0.957 30.737 29.762 0.030 0.000 1.446 23 H HN 0.717 nan 8.280 nan 0.000 0.516 24 G N 0.552 109.421 108.800 0.116 0.000 2.543 24 G HA2 0.456 4.415 3.960 -0.001 0.000 0.267 24 G HA3 0.456 4.415 3.960 -0.001 0.000 0.267 24 G C -0.370 174.571 174.900 0.068 0.000 1.406 24 G CA -0.072 45.085 45.100 0.095 0.000 1.048 24 G HN 0.304 nan 8.290 nan 0.000 0.548 25 A N -0.011 122.853 122.820 0.075 0.000 2.454 25 A HA 0.511 4.830 4.320 -0.001 0.000 0.260 25 A C -1.115 176.528 177.584 0.098 0.000 1.106 25 A CA -0.810 51.271 52.037 0.072 0.000 0.780 25 A CB 0.553 19.592 19.000 0.064 0.000 1.044 25 A HN 0.323 nan 8.150 nan 0.000 0.498 26 P HA -0.191 nan 4.420 nan 0.000 0.216 26 P C 1.677 179.080 177.300 0.171 0.000 1.150 26 P CA 2.142 65.335 63.100 0.154 0.000 0.837 26 P CB 0.192 32.002 31.700 0.183 0.000 0.786 27 A N -0.142 122.751 122.820 0.122 0.000 1.902 27 A HA -0.254 4.065 4.320 -0.001 0.000 0.217 27 A C 2.333 179.962 177.584 0.076 0.000 1.181 27 A CA 1.841 53.935 52.037 0.095 0.000 0.623 27 A CB -1.266 17.776 19.000 0.070 0.000 0.818 27 A HN 0.206 nan 8.150 nan 0.000 0.443 28 E N -1.424 118.824 120.200 0.080 0.000 2.106 28 E HA -0.167 4.183 4.350 -0.001 0.000 0.192 28 E C 1.752 178.388 176.600 0.060 0.000 0.984 28 E CA 1.083 57.520 56.400 0.062 0.000 0.806 28 E CB -0.238 29.500 29.700 0.064 0.000 0.750 28 E HN 0.609 nan 8.360 nan 0.000 0.458 29 F N 2.046 121.960 119.950 -0.060 0.000 2.095 29 F HA -0.183 4.344 4.527 -0.001 0.000 0.298 29 F C 1.933 177.649 175.800 -0.139 0.000 1.104 29 F CA 1.888 59.809 58.000 -0.132 0.000 1.232 29 F CB -0.086 38.765 39.000 -0.249 0.000 0.987 29 F HN 0.006 nan 8.300 nan 0.000 0.475 30 E N -0.672 119.437 120.200 -0.152 0.000 2.110 30 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 30 E C 2.383 178.925 176.600 -0.097 0.000 0.988 30 E CA 1.240 57.531 56.400 -0.182 0.000 0.804 30 E CB -0.350 29.361 29.700 0.019 0.000 0.745 30 E HN 0.405 nan 8.360 nan 0.000 0.458 31 S N 0.199 115.867 115.700 -0.052 0.000 2.355 31 S HA -0.114 4.356 4.470 -0.001 0.000 0.222 31 S C 2.131 176.703 174.600 -0.048 0.000 1.031 31 S CA 0.875 59.061 58.200 -0.023 0.000 0.993 31 S CB -0.050 63.149 63.200 -0.002 0.000 0.859 31 S HN 0.061 nan 8.310 nan 0.000 0.453 32 V N 1.262 121.122 119.914 -0.089 0.000 2.427 32 V HA -0.073 4.046 4.120 -0.001 0.000 0.248 32 V C 2.001 178.012 176.094 -0.138 0.000 1.051 32 V CA 1.959 64.204 62.300 -0.092 0.000 1.048 32 V CB -0.863 30.912 31.823 -0.080 0.000 0.666 32 V HN 0.617 nan 8.190 nan 0.000 0.456 33 F N 1.497 121.181 119.950 -0.444 0.000 2.134 33 F HA -0.176 4.350 4.527 -0.001 0.000 0.299 33 F C 2.319 177.993 175.800 -0.210 0.000 1.097 33 F CA 1.502 59.224 58.000 -0.464 0.000 1.264 33 F CB -0.425 38.060 39.000 -0.858 0.000 1.001 33 F HN 0.085 nan 8.300 nan 0.000 0.479 34 A N 0.683 123.510 122.820 0.012 0.000 1.940 34 A HA -0.216 4.104 4.320 -0.001 0.000 0.219 34 A C 2.336 179.882 177.584 -0.065 0.000 1.176 34 A CA 1.811 53.865 52.037 0.028 0.000 0.631 34 A CB -0.704 18.337 19.000 0.068 0.000 0.814 34 A HN 0.458 nan 8.150 nan 0.000 0.446 35 R N -1.053 119.414 120.500 -0.055 0.000 2.075 35 R HA -0.073 4.267 4.340 -0.001 0.000 0.232 35 R C 2.213 178.459 176.300 -0.090 0.000 1.126 35 R CA 1.741 57.837 56.100 -0.007 0.000 0.963 35 R CB -0.765 29.580 30.300 0.076 0.000 0.858 35 R HN 0.556 nan 8.270 nan 0.000 0.435 36 T N 1.076 115.524 114.554 -0.177 0.000 2.777 36 T HA -0.087 4.263 4.350 -0.001 0.000 0.266 36 T C 1.999 176.562 174.700 -0.228 0.000 1.040 36 T CA 1.305 63.230 62.100 -0.292 0.000 1.141 36 T CB -0.179 68.581 68.868 -0.180 0.000 0.868 36 T HN 0.338 nan 8.240 nan 0.000 0.444 37 A N 1.583 124.149 122.820 -0.424 0.000 1.902 37 A HA 0.174 4.494 4.320 -0.001 0.000 0.217 37 A C 2.666 180.097 177.584 -0.254 0.000 1.181 37 A CA 1.764 53.559 52.037 -0.403 0.000 0.623 37 A CB -1.123 17.552 19.000 -0.541 0.000 0.818 37 A HN 0.503 nan 8.150 nan 0.000 0.443 38 A N -1.057 121.653 122.820 -0.183 0.000 1.902 38 A HA -0.072 4.247 4.320 -0.001 0.000 0.217 38 A C 2.053 179.519 177.584 -0.198 0.000 1.181 38 A CA 1.598 53.540 52.037 -0.158 0.000 0.623 38 A CB -0.757 18.198 19.000 -0.075 0.000 0.818 38 A HN 0.753 nan 8.150 nan 0.000 0.443 39 F N -0.456 119.271 119.950 -0.371 0.000 2.095 39 F HA -0.188 4.338 4.527 -0.001 0.000 0.298 39 F C 1.842 177.372 175.800 -0.450 0.000 1.104 39 F CA 1.940 59.656 58.000 -0.475 0.000 1.232 39 F CB -0.311 38.173 39.000 -0.861 0.000 0.987 39 F HN 0.200 nan 8.300 nan 0.000 0.475 40 F N 0.501 120.274 119.950 -0.294 0.000 2.259 40 F HA 0.029 4.556 4.527 -0.000 0.000 0.298 40 F C 2.541 177.969 175.800 -0.619 0.000 1.088 40 F CA 1.007 58.829 58.000 -0.297 0.000 1.358 40 F CB -1.252 37.743 39.000 -0.008 0.000 1.040 40 F HN 0.067 nan 8.300 nan 0.000 0.505 41 A N 0.134 122.490 122.820 -0.773 0.000 2.070 41 A HA -0.156 4.163 4.320 -0.001 0.000 0.220 41 A C 2.195 179.493 177.584 -0.477 0.000 1.159 41 A CA 1.182 52.526 52.037 -1.156 0.000 0.656 41 A CB -0.562 17.961 19.000 -0.795 0.000 0.800 41 A HN 0.338 nan 8.150 nan 0.000 0.453 42 R N -0.482 119.801 120.500 -0.362 0.000 2.275 42 R HA 0.043 4.382 4.340 -0.001 0.000 0.199 42 R C -0.063 176.129 176.300 -0.179 0.000 0.989 42 R CA 0.179 56.136 56.100 -0.239 0.000 1.016 42 R CB 0.007 30.147 30.300 -0.266 0.000 0.918 42 R HN 0.499 nan 8.270 nan 0.000 0.473 43 Q N 1.357 121.065 119.800 -0.154 0.000 2.327 43 Q HA 0.228 4.567 4.340 -0.001 0.000 0.254 43 Q C -2.284 173.808 176.000 0.154 0.000 0.952 43 Q CA -2.387 53.412 55.803 -0.007 0.000 0.884 43 Q CB 0.344 29.151 28.738 0.116 0.000 1.224 43 Q HN -0.059 nan 8.270 nan 0.000 0.422 44 P HA 0.046 nan 4.420 nan 0.000 0.265 44 P C 0.616 178.086 177.300 0.283 0.000 1.193 44 P CA 0.873 64.062 63.100 0.148 0.000 0.765 44 P CB 0.408 32.160 31.700 0.087 0.000 0.823 45 G N 2.036 110.979 108.800 0.239 0.000 2.199 45 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.254 45 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.254 45 G C 0.053 175.106 174.900 0.256 0.000 0.982 45 G CA -0.400 44.876 45.100 0.293 0.000 0.632 45 G HN 0.554 nan 8.290 nan 0.000 0.529 46 F N 1.554 121.445 119.950 -0.098 0.000 2.538 46 F HA 0.478 5.005 4.527 -0.001 0.000 0.371 46 F C 1.280 176.857 175.800 -0.371 0.000 1.087 46 F CA 0.645 58.226 58.000 -0.698 0.000 1.250 46 F CB 1.086 39.698 39.000 -0.646 0.000 1.110 46 F HN -0.073 nan 8.300 nan 0.000 0.570 47 V N 5.514 124.717 119.914 -1.186 0.000 2.602 47 V HA 0.239 4.358 4.120 -0.001 0.000 0.235 47 V C 0.128 175.663 176.094 -0.932 0.000 1.087 47 V CA 0.928 62.780 62.300 -0.748 0.000 1.117 47 V CB -0.138 31.422 31.823 -0.438 0.000 0.820 47 V HN 0.837 nan 8.190 nan 0.000 0.490 48 R N 0.561 120.334 120.500 -1.211 0.000 2.728 48 R HA 0.561 4.900 4.340 -0.001 0.000 0.274 48 R C -1.307 174.776 176.300 -0.361 0.000 1.032 48 R CA -0.703 55.008 56.100 -0.648 0.000 0.866 48 R CB 1.463 31.599 30.300 -0.272 0.000 1.263 48 R HN 0.521 nan 8.270 nan 0.000 0.475 49 H N -1.142 117.944 119.070 0.027 0.000 3.016 49 H HA 0.655 5.211 4.556 -0.001 0.000 0.362 49 H C -1.689 173.740 175.328 0.169 0.000 1.233 49 H CA -0.692 55.455 56.048 0.165 0.000 1.124 49 H CB 2.869 32.863 29.762 0.386 0.000 1.850 49 H HN 0.699 nan 8.280 nan 0.000 0.549 50 T N 3.220 117.785 114.554 0.018 0.000 2.937 50 T HA 0.283 4.632 4.350 -0.001 0.000 0.297 50 T C -1.111 173.716 174.700 0.213 0.000 0.991 50 T CA -0.664 61.402 62.100 -0.057 0.000 0.990 50 T CB 1.091 69.946 68.868 -0.021 0.000 0.991 50 T HN 0.617 nan 8.240 nan 0.000 0.440 51 L N 4.935 126.295 121.223 0.228 0.000 2.281 51 L HA 0.617 4.956 4.340 -0.001 0.000 0.285 51 L C -1.200 175.755 176.870 0.141 0.000 1.074 51 L CA -0.205 54.749 54.840 0.190 0.000 0.817 51 L CB 0.149 42.226 42.059 0.030 0.000 1.168 51 L HN 0.577 nan 8.230 nan 0.000 0.434 52 L N 5.455 126.767 121.223 0.148 0.000 2.334 52 L HA 0.624 4.964 4.340 -0.001 0.000 0.276 52 L C -0.148 176.734 176.870 0.018 0.000 1.014 52 L CA -0.695 54.189 54.840 0.074 0.000 0.815 52 L CB 1.718 43.801 42.059 0.040 0.000 1.268 52 L HN 0.592 nan 8.230 nan 0.000 0.428 53 R N 1.930 122.341 120.500 -0.149 0.000 2.445 53 R HA 0.274 4.613 4.340 -0.001 0.000 0.308 53 R C -0.482 175.641 176.300 -0.295 0.000 0.961 53 R CA -0.634 55.171 56.100 -0.492 0.000 0.862 53 R CB 1.505 31.438 30.300 -0.611 0.000 1.144 53 R HN 0.638 nan 8.270 nan 0.000 0.447 54 E N 3.451 123.474 120.200 -0.296 0.000 2.366 54 E HA -0.014 4.335 4.350 -0.001 0.000 0.266 54 E C -0.467 176.043 176.600 -0.150 0.000 1.015 54 E CA -0.056 56.242 56.400 -0.170 0.000 0.906 54 E CB 0.644 30.264 29.700 -0.133 0.000 0.979 54 E HN 0.389 nan 8.360 nan 0.000 0.443 55 R N 3.391 123.830 120.500 -0.101 0.000 2.585 55 R HA -0.080 4.260 4.340 -0.001 0.000 0.275 55 R C -0.144 176.113 176.300 -0.071 0.000 1.018 55 R CA 0.517 56.570 56.100 -0.079 0.000 1.072 55 R CB 0.267 30.534 30.300 -0.056 0.000 0.953 55 R HN 0.722 nan 8.270 nan 0.000 0.419 56 D N 0.761 121.124 120.400 -0.062 0.000 3.059 56 D HA -0.176 4.463 4.640 -0.001 0.000 0.220 56 D C -0.745 175.521 176.300 -0.055 0.000 1.169 56 D CA 1.521 55.491 54.000 -0.049 0.000 0.902 56 D CB -0.408 40.370 40.800 -0.038 0.000 1.116 56 D HN 0.511 nan 8.370 nan 0.000 0.417 57 K N -0.280 120.072 120.400 -0.079 0.000 2.426 57 K HA 0.314 4.633 4.320 -0.001 0.000 0.251 57 K C 0.301 176.840 176.600 -0.103 0.000 0.941 57 K CA -0.837 55.400 56.287 -0.083 0.000 0.808 57 K CB 1.907 34.351 32.500 -0.094 0.000 1.265 57 K HN -0.298 nan 8.250 nan 0.000 0.432 58 D N 0.243 120.600 120.400 -0.070 0.000 2.338 58 D HA 0.003 4.643 4.640 -0.001 0.000 0.208 58 D C 0.288 176.573 176.300 -0.024 0.000 0.997 58 D CA 0.765 54.738 54.000 -0.044 0.000 0.880 58 D CB 0.428 41.223 40.800 -0.008 0.000 0.980 58 D HN 0.393 nan 8.370 nan 0.000 0.509 59 N N -0.030 118.639 118.700 -0.051 0.000 2.235 59 N HA 0.023 4.763 4.740 -0.001 0.000 0.231 59 N C -0.464 175.022 175.510 -0.040 0.000 1.177 59 N CA 0.066 53.093 53.050 -0.038 0.000 0.874 59 N CB 1.621 40.056 38.487 -0.087 0.000 1.097 59 N HN -0.147 nan 8.380 nan 0.000 0.518 60 S N 0.484 116.131 115.700 -0.088 0.000 2.498 60 S HA 0.585 5.054 4.470 -0.001 0.000 0.317 60 S C -1.458 173.054 174.600 -0.148 0.000 1.090 60 S CA -0.356 57.807 58.200 -0.062 0.000 1.089 60 S CB 0.462 63.612 63.200 -0.082 0.000 0.997 60 S HN 0.084 nan 8.310 nan 0.000 0.470 61 Y N 1.984 122.277 120.300 -0.011 0.000 2.545 61 Y HA 0.674 5.223 4.550 -0.001 0.000 0.348 61 Y C -0.376 175.624 175.900 0.167 0.000 1.002 61 Y CA -0.876 57.267 58.100 0.071 0.000 1.039 61 Y CB 2.065 40.574 38.460 0.082 0.000 1.271 61 Y HN 0.367 nan 8.280 nan 0.000 0.467 62 V N 2.178 122.272 119.914 0.299 0.000 2.638 62 V HA 0.379 4.498 4.120 -0.001 0.000 0.306 62 V C -1.115 175.137 176.094 0.264 0.000 1.052 62 V CA -0.978 61.458 62.300 0.227 0.000 0.885 62 V CB 1.956 33.827 31.823 0.080 0.000 0.999 62 V HN 0.753 nan 8.190 nan 0.000 0.424 63 N N 4.258 123.151 118.700 0.321 0.000 2.400 63 N HA 0.580 5.319 4.740 -0.001 0.000 0.288 63 N C -1.192 174.477 175.510 0.265 0.000 1.024 63 N CA -0.504 52.773 53.050 0.378 0.000 0.894 63 N CB 1.128 40.011 38.487 0.660 0.000 1.173 63 N HN 0.491 nan 8.380 nan 0.000 0.487 64 I N 2.210 122.938 120.570 0.264 0.000 2.382 64 I HA 0.535 4.704 4.170 -0.001 0.000 0.286 64 I C -0.465 175.808 176.117 0.260 0.000 1.002 64 I CA -0.842 60.565 61.300 0.177 0.000 1.135 64 I CB 0.657 38.701 38.000 0.073 0.000 1.288 64 I HN 0.574 nan 8.210 nan 0.000 0.448 65 A N 6.754 129.748 122.820 0.291 0.000 2.356 65 A HA 0.789 5.108 4.320 -0.001 0.000 0.310 65 A C -0.827 176.837 177.584 0.133 0.000 1.075 65 A CA -0.513 51.683 52.037 0.265 0.000 0.746 65 A CB 1.654 20.936 19.000 0.469 0.000 1.221 65 A HN 0.381 nan 8.150 nan 0.000 0.443 66 V N 1.561 121.369 119.914 -0.177 0.000 2.483 66 V HA 0.543 4.663 4.120 -0.001 0.000 0.295 66 V C -0.852 174.974 176.094 -0.447 0.000 1.035 66 V CA -0.312 61.883 62.300 -0.176 0.000 0.896 66 V CB 1.045 32.766 31.823 -0.170 0.000 0.986 66 V HN 0.907 nan 8.190 nan 0.000 0.447 67 W N 1.545 122.821 121.300 -0.040 0.000 2.761 67 W HA 0.492 5.151 4.660 -0.002 0.000 0.340 67 W C 1.548 178.072 176.519 0.008 0.000 1.072 67 W CA -0.348 57.002 57.345 0.008 0.000 1.215 67 W CB 1.846 31.374 29.460 0.113 0.000 1.420 67 W HN 0.742 nan 8.180 nan 0.000 0.519 68 T N -2.090 112.609 114.554 0.241 0.000 2.759 68 T HA -0.136 4.213 4.350 -0.001 0.000 0.269 68 T C 0.049 174.843 174.700 0.157 0.000 1.042 68 T CA 1.934 64.121 62.100 0.145 0.000 1.140 68 T CB -0.404 68.537 68.868 0.122 0.000 0.864 68 T HN 0.530 nan 8.240 nan 0.000 0.455 69 D N -2.628 117.899 120.400 0.212 0.000 2.665 69 D HA 0.214 4.853 4.640 -0.001 0.000 0.287 69 D C 0.624 177.051 176.300 0.211 0.000 1.266 69 D CA -0.830 53.278 54.000 0.179 0.000 0.830 69 D CB 0.129 41.009 40.800 0.133 0.000 1.356 69 D HN 0.005 nan 8.370 nan 0.000 0.437 70 H N -0.354 118.766 119.070 0.083 0.000 2.389 70 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 70 H C 0.355 175.734 175.328 0.084 0.000 1.081 70 H CA 1.633 57.726 56.048 0.076 0.000 1.345 70 H CB 0.367 30.156 29.762 0.045 0.000 1.393 70 H HN 0.402 nan 8.280 nan 0.000 0.520 71 D N 0.527 120.922 120.400 -0.008 0.000 2.117 71 D HA -0.098 4.541 4.640 -0.001 0.000 0.197 71 D C 2.238 178.478 176.300 -0.101 0.000 0.987 71 D CA 1.134 55.083 54.000 -0.085 0.000 0.829 71 D CB -0.365 40.435 40.800 -0.001 0.000 0.961 71 D HN 0.479 nan 8.370 nan 0.000 0.460 72 A N 0.429 123.245 122.820 -0.007 0.000 1.902 72 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 72 A C 2.109 179.559 177.584 -0.224 0.000 1.181 72 A CA 1.023 53.071 52.037 0.019 0.000 0.623 72 A CB -0.980 18.159 19.000 0.231 0.000 0.818 72 A HN 0.276 nan 8.150 nan 0.000 0.443 73 F N 0.666 120.298 119.950 -0.530 0.000 2.134 73 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 73 F C 2.358 177.695 175.800 -0.772 0.000 1.097 73 F CA 1.900 59.245 58.000 -1.092 0.000 1.264 73 F CB -0.232 38.238 39.000 -0.883 0.000 1.001 73 F HN 0.100 nan 8.300 nan 0.000 0.479 74 R N -0.021 120.120 120.500 -0.598 0.000 2.081 74 R HA -0.107 4.232 4.340 -0.001 0.000 0.235 74 R C 2.451 178.490 176.300 -0.434 0.000 1.131 74 R CA 1.532 57.296 56.100 -0.559 0.000 0.960 74 R CB -0.387 29.661 30.300 -0.420 0.000 0.856 74 R HN 0.290 nan 8.270 nan 0.000 0.436 75 R N 0.086 120.390 120.500 -0.328 0.000 2.096 75 R HA -0.068 4.271 4.340 -0.001 0.000 0.235 75 R C 2.277 178.438 176.300 -0.232 0.000 1.127 75 R CA 1.313 57.284 56.100 -0.215 0.000 0.968 75 R CB -0.243 29.977 30.300 -0.133 0.000 0.861 75 R HN 0.206 nan 8.270 nan 0.000 0.440 76 A N 1.119 123.735 122.820 -0.340 0.000 1.873 76 A HA -0.108 4.212 4.320 -0.001 0.000 0.215 76 A C 2.143 179.580 177.584 -0.244 0.000 1.186 76 A CA 0.951 52.826 52.037 -0.270 0.000 0.616 76 A CB -0.530 18.284 19.000 -0.309 0.000 0.823 76 A HN 0.193 nan 8.150 nan 0.000 0.442 77 L N -0.861 120.063 121.223 -0.499 0.000 2.187 77 L HA -0.199 4.140 4.340 -0.001 0.000 0.213 77 L C 2.800 179.562 176.870 -0.179 0.000 1.100 77 L CA 1.036 55.565 54.840 -0.519 0.000 0.765 77 L CB -0.364 41.224 42.059 -0.785 0.000 0.904 77 L HN 0.482 nan 8.230 nan 0.000 0.437 78 A N -1.708 121.017 122.820 -0.158 0.000 2.208 78 A HA -0.002 4.317 4.320 -0.001 0.000 0.209 78 A C 0.927 178.520 177.584 0.016 0.000 1.161 78 A CA -0.020 51.986 52.037 -0.052 0.000 0.782 78 A CB -0.061 18.888 19.000 -0.085 0.000 0.816 78 A HN 0.265 nan 8.150 nan 0.000 0.477 79 Q N 0.495 120.321 119.800 0.044 0.000 2.286 79 Q HA 0.046 4.385 4.340 -0.001 0.000 0.290 79 Q C -1.501 174.581 176.000 0.138 0.000 1.049 79 Q CA -1.350 54.520 55.803 0.112 0.000 0.923 79 Q CB 0.405 29.271 28.738 0.214 0.000 1.183 79 Q HN 0.305 nan 8.270 nan 0.000 0.383 80 P HA -0.148 nan 4.420 nan 0.000 0.218 80 P C 1.061 178.368 177.300 0.011 0.000 1.148 80 P CA 1.409 64.531 63.100 0.037 0.000 0.822 80 P CB 0.132 31.844 31.700 0.020 0.000 0.784 81 G N -0.626 108.215 108.800 0.068 0.000 2.470 81 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.220 81 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.220 81 G C 1.285 175.951 174.900 -0.390 0.000 1.121 81 G CA 0.060 45.138 45.100 -0.037 0.000 0.766 81 G HN 0.173 nan 8.290 nan 0.000 0.553 82 F N 1.342 120.979 119.950 -0.521 0.000 2.234 82 F HA 0.074 4.600 4.527 -0.001 0.000 0.299 82 F C 2.324 177.952 175.800 -0.287 0.000 1.087 82 F CA 0.658 58.287 58.000 -0.619 0.000 1.340 82 F CB -0.260 38.569 39.000 -0.285 0.000 1.031 82 F HN 0.066 nan 8.300 nan 0.000 0.500 83 L N 0.965 121.970 121.223 -0.364 0.000 2.012 83 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 83 L C -0.208 176.433 176.870 -0.381 0.000 1.073 83 L CA 1.645 56.248 54.840 -0.396 0.000 0.748 83 L CB -2.308 39.635 42.059 -0.194 0.000 0.891 83 L HN 0.117 nan 8.230 nan 0.000 0.431 84 P HA -0.157 nan 4.420 nan 0.000 0.221 84 P C 1.313 178.393 177.300 -0.366 0.000 1.150 84 P CA 1.496 64.411 63.100 -0.309 0.000 0.800 84 P CB -0.220 31.301 31.700 -0.299 0.000 0.787 85 H N 0.371 119.197 119.070 -0.407 0.000 2.321 85 H HA -0.016 4.539 4.556 -0.001 0.000 0.300 85 H C 2.086 177.224 175.328 -0.318 0.000 1.087 85 H CA 1.791 57.627 56.048 -0.354 0.000 1.319 85 H CB -0.635 28.878 29.762 -0.414 0.000 1.379 85 H HN 0.090 nan 8.280 nan 0.000 0.501 86 A N 0.536 123.079 122.820 -0.462 0.000 1.908 86 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 86 A C 2.647 180.129 177.584 -0.170 0.000 1.181 86 A CA 2.163 53.953 52.037 -0.411 0.000 0.627 86 A CB -0.955 17.538 19.000 -0.846 0.000 0.818 86 A HN 0.391 nan 8.150 nan 0.000 0.445 87 T N 0.312 114.746 114.554 -0.199 0.000 2.684 87 T HA -0.085 4.264 4.350 -0.001 0.000 0.267 87 T C 2.210 176.874 174.700 -0.059 0.000 1.036 87 T CA 1.805 63.838 62.100 -0.111 0.000 1.148 87 T CB -0.474 68.316 68.868 -0.130 0.000 0.863 87 T HN 0.620 nan 8.240 nan 0.000 0.436 88 A N 0.851 123.622 122.820 -0.082 0.000 1.898 88 A HA 0.025 4.344 4.320 -0.001 0.000 0.216 88 A C 2.226 179.823 177.584 0.022 0.000 1.181 88 A CA 1.162 53.172 52.037 -0.045 0.000 0.620 88 A CB -0.727 18.220 19.000 -0.088 0.000 0.819 88 A HN 0.389 nan 8.150 nan 0.000 0.442 89 L N -0.311 120.942 121.223 0.050 0.000 2.109 89 L HA -0.008 4.332 4.340 -0.001 0.000 0.207 89 L C 2.364 179.372 176.870 0.230 0.000 1.086 89 L CA 1.620 56.542 54.840 0.136 0.000 0.760 89 L CB -0.441 41.725 42.059 0.178 0.000 0.910 89 L HN 0.318 nan 8.230 nan 0.000 0.437 90 R N -0.919 119.692 120.500 0.185 0.000 2.235 90 R HA 0.059 4.398 4.340 -0.001 0.000 0.213 90 R C 2.102 178.497 176.300 0.158 0.000 1.059 90 R CA 0.717 56.938 56.100 0.202 0.000 0.997 90 R CB -0.381 30.010 30.300 0.152 0.000 0.884 90 R HN 0.411 nan 8.270 nan 0.000 0.462 91 A N 0.750 123.639 122.820 0.114 0.000 2.067 91 A HA -0.065 4.255 4.320 -0.001 0.000 0.219 91 A C 1.822 179.485 177.584 0.132 0.000 1.158 91 A CA 1.071 53.164 52.037 0.093 0.000 0.661 91 A CB -0.075 18.957 19.000 0.055 0.000 0.801 91 A HN 0.212 nan 8.150 nan 0.000 0.452 92 L N -0.873 120.462 121.223 0.187 0.000 2.701 92 L HA 0.187 4.526 4.340 -0.001 0.000 0.238 92 L C 0.431 177.445 176.870 0.241 0.000 1.106 92 L CA 0.497 55.466 54.840 0.215 0.000 0.898 92 L CB 0.407 42.620 42.059 0.256 0.000 1.188 92 L HN 0.414 nan 8.230 nan 0.000 0.508 93 S N -1.388 114.498 115.700 0.309 0.000 2.547 93 S HA 0.568 5.038 4.470 -0.001 0.000 0.270 93 S C -0.404 174.444 174.600 0.414 0.000 1.150 93 S CA -0.658 57.740 58.200 0.330 0.000 0.850 93 S CB 1.775 65.165 63.200 0.317 0.000 1.118 93 S HN 0.060 nan 8.310 nan 0.000 0.461 94 T N -0.723 114.085 114.554 0.423 0.000 2.945 94 T HA 0.893 5.243 4.350 -0.001 0.000 0.286 94 T C -0.047 174.821 174.700 0.279 0.000 1.025 94 T CA -0.411 61.891 62.100 0.336 0.000 1.039 94 T CB 1.252 70.314 68.868 0.324 0.000 1.068 94 T HN 1.711 nan 8.240 nan 0.000 0.497 95 S N 0.027 115.845 115.700 0.197 0.000 2.556 95 S HA 0.623 5.093 4.470 -0.001 0.000 0.271 95 S C -1.443 173.185 174.600 0.047 0.000 1.135 95 S CA -1.123 57.111 58.200 0.058 0.000 0.858 95 S CB 1.740 64.889 63.200 -0.086 0.000 1.114 95 S HN 1.065 nan 8.310 nan 0.000 0.468 96 E N 1.650 121.821 120.200 -0.049 0.000 2.199 96 E HA 0.636 4.985 4.350 -0.001 0.000 0.265 96 E C -0.898 175.618 176.600 -0.140 0.000 0.882 96 E CA -0.924 55.399 56.400 -0.128 0.000 0.759 96 E CB 1.419 31.066 29.700 -0.089 0.000 1.148 96 E HN 0.875 nan 8.360 nan 0.000 0.412 97 H N 0.828 119.858 119.070 -0.067 0.000 2.985 97 H HA 0.832 5.387 4.556 -0.000 0.000 0.360 97 H C -0.818 174.475 175.328 -0.058 0.000 1.221 97 H CA -1.269 54.678 56.048 -0.167 0.000 1.121 97 H CB 2.122 31.746 29.762 -0.230 0.000 1.854 97 H HN 0.738 nan 8.280 nan 0.000 0.551 98 G N 0.307 109.143 108.800 0.059 0.000 2.677 98 G HA2 0.418 4.377 3.960 -0.001 0.000 0.291 98 G HA3 0.418 4.377 3.960 -0.001 0.000 0.291 98 G C -2.154 172.795 174.900 0.082 0.000 1.435 98 G CA -0.818 44.308 45.100 0.044 0.000 0.826 98 G HN 0.505 nan 8.290 nan 0.000 0.491 99 L N 0.190 121.353 121.223 -0.100 0.000 2.322 99 L HA 0.890 5.229 4.340 -0.001 0.000 0.281 99 L C -1.377 175.305 176.870 -0.313 0.000 1.014 99 L CA -0.817 54.003 54.840 -0.033 0.000 0.815 99 L CB 1.017 43.041 42.059 -0.058 0.000 1.247 99 L HN 0.396 nan 8.230 nan 0.000 0.421 100 F N 1.263 121.195 119.950 -0.031 0.000 2.593 100 F HA 0.690 5.215 4.527 -0.003 0.000 0.320 100 F C 0.192 175.977 175.800 -0.025 0.000 1.060 100 F CA -0.625 57.358 58.000 -0.027 0.000 0.940 100 F CB 2.389 41.375 39.000 -0.023 0.000 1.268 100 F HN 0.295 nan 8.300 nan 0.000 0.475 101 T N 1.038 115.692 114.554 0.167 0.000 2.856 101 T HA 0.686 5.035 4.350 -0.001 0.000 0.283 101 T C -0.430 174.329 174.700 0.098 0.000 1.008 101 T CA -0.705 61.452 62.100 0.095 0.000 0.997 101 T CB 1.621 70.513 68.868 0.040 0.000 0.992 101 T HN 0.744 nan 8.240 nan 0.000 0.454 102 A N 2.518 125.376 122.820 0.063 0.000 2.450 102 A HA 0.443 4.762 4.320 -0.001 0.000 0.255 102 A C 1.184 178.787 177.584 0.030 0.000 1.096 102 A CA -0.347 51.714 52.037 0.039 0.000 0.778 102 A CB 0.310 19.323 19.000 0.021 0.000 1.031 102 A HN 0.750 nan 8.150 nan 0.000 0.494 103 R N 0.662 121.177 120.500 0.026 0.000 2.164 103 R HA 0.160 4.499 4.340 -0.001 0.000 0.198 103 R C -0.060 176.246 176.300 0.009 0.000 1.028 103 R CA 0.888 56.999 56.100 0.019 0.000 1.083 103 R CB 0.072 30.387 30.300 0.023 0.000 1.026 103 R HN 0.879 nan 8.270 nan 0.000 0.514 104 Q N -0.421 119.382 119.800 0.004 0.000 2.345 104 Q HA 0.405 4.745 4.340 -0.001 0.000 0.275 104 Q C -1.287 174.709 176.000 -0.007 0.000 1.063 104 Q CA -0.341 55.461 55.803 -0.001 0.000 0.819 104 Q CB 3.279 32.016 28.738 -0.003 0.000 1.356 104 Q HN -0.164 nan 8.270 nan 0.000 0.418 105 T N 1.700 116.250 114.554 -0.008 0.000 2.933 105 T HA 0.716 5.065 4.350 -0.001 0.000 0.305 105 T C -1.782 172.911 174.700 -0.011 0.000 1.092 105 T CA -0.384 61.709 62.100 -0.012 0.000 1.008 105 T CB 0.831 69.691 68.868 -0.013 0.000 1.102 105 T HN 0.426 nan 8.240 nan 0.000 0.469 106 L N 4.983 126.197 121.223 -0.014 0.000 2.408 106 L HA 0.596 4.935 4.340 -0.001 0.000 0.268 106 L C -1.787 175.075 176.870 -0.014 0.000 0.986 106 L CA -1.870 52.963 54.840 -0.012 0.000 0.820 106 L CB 2.301 44.353 42.059 -0.012 0.000 1.303 106 L HN 0.579 nan 8.230 nan 0.000 0.411 107 P HA 0.278 nan 4.420 nan 0.000 0.274 107 P C -0.705 176.589 177.300 -0.010 0.000 1.237 107 P CA -0.448 62.646 63.100 -0.011 0.000 0.793 107 P CB 1.215 32.908 31.700 -0.010 0.000 0.977 108 E N 0.000 120.195 120.200 -0.008 0.000 2.725 108 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 108 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 108 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 108 E HN 0.000 nan 8.360 nan 0.000 0.440