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 3kg1_1_B DATA FIRST_RESID 11 DATA SEQUENCE ADEVTFVNRF TVHGAPAEFE SVFARTAAFF ARQPGFVRHT LLRERDKDNS DATA SEQUENCE YVAIAVWTDH 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 0.000 177.608 177.584 0.040 0.000 1.274 11 A CA 0.000 52.063 52.037 0.043 0.000 0.836 11 A CB 0.000 19.018 19.000 0.030 0.000 0.831 12 D N 0.871 121.299 120.400 0.047 0.000 2.248 12 D HA 0.340 4.981 4.640 0.001 0.000 0.246 12 D C -0.247 176.074 176.300 0.035 0.000 1.027 12 D CA -0.144 53.877 54.000 0.035 0.000 0.853 12 D CB 1.495 42.314 40.800 0.031 0.000 1.243 12 D HN 0.372 nan 8.370 nan 0.000 0.462 13 E N 1.554 121.768 120.200 0.023 0.000 2.415 13 E HA 0.121 4.472 4.350 0.001 0.000 0.260 13 E C -0.853 175.752 176.600 0.008 0.000 1.016 13 E CA -0.109 56.302 56.400 0.017 0.000 0.924 13 E CB 0.744 30.441 29.700 -0.005 0.000 0.961 13 E HN 0.138 nan 8.360 nan 0.000 0.459 14 V N 4.576 124.495 119.914 0.007 0.000 2.472 14 V HA 0.367 4.488 4.120 0.001 0.000 0.290 14 V C -0.638 175.440 176.094 -0.026 0.000 1.037 14 V CA -0.195 62.077 62.300 -0.047 0.000 0.908 14 V CB 1.980 33.697 31.823 -0.178 0.000 0.985 14 V HN 0.743 nan 8.190 nan 0.000 0.454 15 T N 7.967 122.519 114.554 -0.003 0.000 2.791 15 T HA 0.427 4.778 4.350 0.001 0.000 0.288 15 T C -0.897 173.860 174.700 0.095 0.000 0.999 15 T CA 0.010 62.126 62.100 0.027 0.000 0.952 15 T CB 0.736 69.613 68.868 0.014 0.000 0.938 15 T HN 0.552 nan 8.240 nan 0.000 0.444 16 F N 4.870 124.732 119.950 -0.145 0.000 2.405 16 F HA 0.623 5.151 4.527 0.001 0.000 0.355 16 F C -0.720 175.100 175.800 0.034 0.000 1.121 16 F CA -0.931 56.978 58.000 -0.152 0.000 1.112 16 F CB 0.688 39.416 39.000 -0.454 0.000 1.126 16 F HN 0.237 nan 8.300 nan 0.000 0.481 17 V N 6.412 126.092 119.914 -0.391 0.000 2.444 17 V HA 0.335 4.456 4.120 0.001 0.000 0.294 17 V C -0.799 175.038 176.094 -0.427 0.000 1.022 17 V CA -0.877 61.247 62.300 -0.294 0.000 0.850 17 V CB 1.665 33.354 31.823 -0.224 0.000 0.992 17 V HN 0.785 nan 8.190 nan 0.000 0.426 18 N N 3.386 121.919 118.700 -0.278 0.000 2.448 18 N HA 0.515 5.256 4.740 0.001 0.000 0.279 18 N C -0.648 174.769 175.510 -0.154 0.000 1.025 18 N CA -0.782 52.113 53.050 -0.258 0.000 0.898 18 N CB 1.456 39.898 38.487 -0.076 0.000 1.303 18 N HN 0.546 nan 8.380 nan 0.000 0.495 19 R N 2.526 122.905 120.500 -0.201 0.000 2.221 19 R HA 0.337 4.678 4.340 0.001 0.000 0.327 19 R C -1.084 175.095 176.300 -0.203 0.000 1.033 19 R CA -0.040 56.001 56.100 -0.098 0.000 0.887 19 R CB 0.556 30.823 30.300 -0.055 0.000 1.057 19 R HN 0.372 nan 8.270 nan 0.000 0.455 20 F N 0.427 120.452 119.950 0.125 0.000 2.480 20 F HA 0.400 4.928 4.527 0.002 0.000 0.329 20 F C 0.446 176.238 175.800 -0.014 0.000 1.091 20 F CA -0.665 57.388 58.000 0.088 0.000 0.972 20 F CB 2.262 41.302 39.000 0.066 0.000 1.150 20 F HN 0.272 nan 8.300 nan 0.000 0.467 21 T N 2.486 117.134 114.554 0.157 0.000 2.786 21 T HA 0.510 4.861 4.350 0.001 0.000 0.283 21 T C -0.599 174.000 174.700 -0.169 0.000 0.992 21 T CA -0.637 61.448 62.100 -0.025 0.000 0.954 21 T CB 1.349 70.219 68.868 0.002 0.000 0.934 21 T HN 0.236 nan 8.240 nan 0.000 0.440 22 V N 4.262 123.988 119.914 -0.314 0.000 2.407 22 V HA 0.276 4.397 4.120 0.001 0.000 0.278 22 V C 0.544 176.397 176.094 -0.402 0.000 1.037 22 V CA -0.519 61.587 62.300 -0.323 0.000 0.900 22 V CB 0.898 32.495 31.823 -0.376 0.000 0.983 22 V HN 0.939 nan 8.190 nan 0.000 0.459 23 H N 2.809 121.899 119.070 0.034 0.000 2.893 23 H HA 0.313 4.870 4.556 0.001 0.000 0.270 23 H C 0.975 176.331 175.328 0.047 0.000 1.095 23 H CA 0.631 56.704 56.048 0.043 0.000 1.186 23 H CB 1.411 31.204 29.762 0.051 0.000 1.562 23 H HN 0.746 nan 8.280 nan 0.000 0.536 24 G N 0.369 109.246 108.800 0.129 0.000 2.782 24 G HA2 0.492 4.453 3.960 0.001 0.000 0.201 24 G HA3 0.492 4.453 3.960 0.001 0.000 0.201 24 G C -0.455 174.489 174.900 0.073 0.000 1.374 24 G CA -0.100 45.060 45.100 0.100 0.000 1.039 24 G HN 0.258 nan 8.290 nan 0.000 0.576 25 A N 0.110 122.974 122.820 0.073 0.000 2.454 25 A HA 0.542 4.863 4.320 0.001 0.000 0.260 25 A C -1.250 176.388 177.584 0.090 0.000 1.106 25 A CA -0.828 51.250 52.037 0.068 0.000 0.780 25 A CB 0.670 19.706 19.000 0.059 0.000 1.044 25 A HN 0.293 nan 8.150 nan 0.000 0.498 26 P HA -0.143 nan 4.420 nan 0.000 0.217 26 P C 1.708 179.101 177.300 0.156 0.000 1.150 26 P CA 1.952 65.138 63.100 0.142 0.000 0.832 26 P CB 0.182 31.986 31.700 0.173 0.000 0.787 27 A N 0.091 122.978 122.820 0.111 0.000 1.917 27 A HA -0.279 4.042 4.320 0.001 0.000 0.219 27 A C 2.325 179.952 177.584 0.072 0.000 1.182 27 A CA 1.920 54.009 52.037 0.086 0.000 0.633 27 A CB -1.341 17.695 19.000 0.061 0.000 0.819 27 A HN 0.197 nan 8.150 nan 0.000 0.448 28 E N -1.557 118.687 120.200 0.073 0.000 2.106 28 E HA -0.162 4.189 4.350 0.001 0.000 0.192 28 E C 1.743 178.373 176.600 0.050 0.000 0.984 28 E CA 1.082 57.514 56.400 0.053 0.000 0.806 28 E CB -0.198 29.535 29.700 0.054 0.000 0.750 28 E HN 0.680 nan 8.360 nan 0.000 0.458 29 F N 1.861 121.764 119.950 -0.078 0.000 2.146 29 F HA -0.124 4.404 4.527 0.002 0.000 0.298 29 F C 1.908 177.607 175.800 -0.169 0.000 1.096 29 F CA 1.505 59.413 58.000 -0.154 0.000 1.275 29 F CB 0.055 38.894 39.000 -0.269 0.000 1.008 29 F HN -0.029 nan 8.300 nan 0.000 0.480 30 E N -0.520 119.643 120.200 -0.061 0.000 2.110 30 E HA -0.201 4.150 4.350 0.001 0.000 0.193 30 E C 2.365 178.905 176.600 -0.101 0.000 0.988 30 E CA 1.161 57.494 56.400 -0.112 0.000 0.804 30 E CB -0.333 29.392 29.700 0.043 0.000 0.745 30 E HN 0.366 nan 8.360 nan 0.000 0.458 31 S N 0.259 115.917 115.700 -0.069 0.000 2.348 31 S HA -0.137 4.334 4.470 0.001 0.000 0.221 31 S C 2.139 176.684 174.600 -0.092 0.000 1.033 31 S CA 0.983 59.150 58.200 -0.055 0.000 1.010 31 S CB -0.085 63.098 63.200 -0.029 0.000 0.891 31 S HN 0.063 nan 8.310 nan 0.000 0.442 32 V N 0.968 120.796 119.914 -0.143 0.000 2.343 32 V HA -0.110 4.011 4.120 0.001 0.000 0.247 32 V C 1.953 177.913 176.094 -0.224 0.000 1.051 32 V CA 1.954 64.160 62.300 -0.156 0.000 1.036 32 V CB -0.762 30.964 31.823 -0.161 0.000 0.654 32 V HN 0.545 nan 8.190 nan 0.000 0.451 33 F N 1.180 120.814 119.950 -0.526 0.000 2.102 33 F HA -0.174 4.354 4.527 0.001 0.000 0.298 33 F C 2.361 177.987 175.800 -0.290 0.000 1.105 33 F CA 1.529 59.232 58.000 -0.494 0.000 1.239 33 F CB -0.470 38.073 39.000 -0.762 0.000 0.991 33 F HN 0.087 nan 8.300 nan 0.000 0.474 34 A N 0.219 123.016 122.820 -0.039 0.000 1.948 34 A HA -0.237 4.084 4.320 0.001 0.000 0.220 34 A C 2.301 179.805 177.584 -0.132 0.000 1.177 34 A CA 1.924 53.933 52.037 -0.047 0.000 0.636 34 A CB -0.708 18.283 19.000 -0.016 0.000 0.815 34 A HN 0.439 nan 8.150 nan 0.000 0.449 35 R N -1.315 119.101 120.500 -0.139 0.000 2.090 35 R HA -0.055 4.286 4.340 0.001 0.000 0.228 35 R C 2.225 178.318 176.300 -0.345 0.000 1.110 35 R CA 1.644 57.664 56.100 -0.133 0.000 0.973 35 R CB -0.526 29.770 30.300 -0.007 0.000 0.869 35 R HN 0.537 nan 8.270 nan 0.000 0.440 36 T N 0.773 115.037 114.554 -0.483 0.000 2.777 36 T HA -0.090 4.261 4.350 0.001 0.000 0.266 36 T C 1.900 176.251 174.700 -0.582 0.000 1.040 36 T CA 1.321 62.979 62.100 -0.736 0.000 1.141 36 T CB -0.140 68.391 68.868 -0.562 0.000 0.868 36 T HN 0.337 nan 8.240 nan 0.000 0.444 37 A N 1.428 123.942 122.820 -0.510 0.000 1.898 37 A HA 0.206 4.527 4.320 0.001 0.000 0.216 37 A C 2.622 180.054 177.584 -0.254 0.000 1.181 37 A CA 1.700 53.548 52.037 -0.315 0.000 0.620 37 A CB -1.020 17.749 19.000 -0.385 0.000 0.819 37 A HN 0.493 nan 8.150 nan 0.000 0.442 38 A N -1.102 121.569 122.820 -0.248 0.000 1.933 38 A HA -0.035 4.286 4.320 0.001 0.000 0.218 38 A C 2.040 179.481 177.584 -0.238 0.000 1.175 38 A CA 1.475 53.389 52.037 -0.206 0.000 0.628 38 A CB -0.712 18.214 19.000 -0.125 0.000 0.814 38 A HN 0.774 nan 8.150 nan 0.000 0.444 39 F N -0.425 119.263 119.950 -0.435 0.000 2.134 39 F HA -0.144 4.383 4.527 0.001 0.000 0.299 39 F C 1.713 177.310 175.800 -0.339 0.000 1.097 39 F CA 1.637 59.380 58.000 -0.429 0.000 1.264 39 F CB -0.203 38.392 39.000 -0.676 0.000 1.001 39 F HN 0.185 nan 8.300 nan 0.000 0.479 40 F N 0.831 120.462 119.950 -0.531 0.000 2.325 40 F HA 0.064 4.592 4.527 0.001 0.000 0.299 40 F C 2.554 177.785 175.800 -0.948 0.000 1.090 40 F CA 0.703 58.352 58.000 -0.584 0.000 1.392 40 F CB -1.524 37.362 39.000 -0.189 0.000 1.053 40 F HN 0.088 nan 8.300 nan 0.000 0.521 41 A N 0.072 122.351 122.820 -0.903 0.000 2.067 41 A HA -0.135 4.185 4.320 0.001 0.000 0.219 41 A C 2.187 179.535 177.584 -0.393 0.000 1.158 41 A CA 0.992 52.456 52.037 -0.955 0.000 0.661 41 A CB -0.561 18.116 19.000 -0.540 0.000 0.801 41 A HN 0.302 nan 8.150 nan 0.000 0.452 42 R N -0.365 119.938 120.500 -0.329 0.000 2.313 42 R HA 0.067 4.407 4.340 0.001 0.000 0.199 42 R C -0.248 175.966 176.300 -0.143 0.000 0.958 42 R CA 0.182 56.167 56.100 -0.191 0.000 1.047 42 R CB 0.102 30.298 30.300 -0.174 0.000 0.955 42 R HN 0.499 nan 8.270 nan 0.000 0.481 43 Q N 1.178 120.898 119.800 -0.133 0.000 2.230 43 Q HA 0.299 4.640 4.340 0.001 0.000 0.253 43 Q C -2.290 173.796 176.000 0.143 0.000 0.919 43 Q CA -2.603 53.211 55.803 0.018 0.000 0.908 43 Q CB 0.977 29.799 28.738 0.140 0.000 1.245 43 Q HN -0.042 nan 8.270 nan 0.000 0.437 44 P HA -0.011 nan 4.420 nan 0.000 0.262 44 P C 0.648 178.108 177.300 0.267 0.000 1.182 44 P CA 0.931 64.122 63.100 0.152 0.000 0.761 44 P CB 0.317 32.081 31.700 0.107 0.000 0.795 45 G N 2.142 111.074 108.800 0.221 0.000 2.175 45 G HA2 -0.278 3.683 3.960 0.001 0.000 0.244 45 G HA3 -0.278 3.683 3.960 0.001 0.000 0.244 45 G C -0.050 174.984 174.900 0.224 0.000 0.982 45 G CA -0.294 44.958 45.100 0.254 0.000 0.641 45 G HN 0.555 nan 8.290 nan 0.000 0.527 46 F N 1.615 121.502 119.950 -0.106 0.000 2.538 46 F HA 0.483 5.010 4.527 0.001 0.000 0.371 46 F C 1.265 176.837 175.800 -0.381 0.000 1.087 46 F CA 0.668 58.286 58.000 -0.636 0.000 1.250 46 F CB 1.136 39.750 39.000 -0.643 0.000 1.110 46 F HN -0.066 nan 8.300 nan 0.000 0.570 47 V N 5.432 124.647 119.914 -1.166 0.000 2.721 47 V HA 0.252 4.373 4.120 0.001 0.000 0.236 47 V C 0.354 175.898 176.094 -0.916 0.000 1.116 47 V CA 0.833 62.690 62.300 -0.740 0.000 1.148 47 V CB -0.203 31.352 31.823 -0.445 0.000 0.886 47 V HN 0.828 nan 8.190 nan 0.000 0.490 48 R N -0.645 119.156 120.500 -1.165 0.000 2.829 48 R HA 0.623 4.963 4.340 0.001 0.000 0.267 48 R C -1.588 174.393 176.300 -0.530 0.000 1.051 48 R CA -0.762 54.902 56.100 -0.726 0.000 0.927 48 R CB 1.862 31.989 30.300 -0.288 0.000 1.292 48 R HN 0.284 nan 8.270 nan 0.000 0.445 49 H N -0.645 118.392 119.070 -0.055 0.000 3.026 49 H HA 0.400 4.956 4.556 0.001 0.000 0.352 49 H C -1.582 173.837 175.328 0.152 0.000 1.090 49 H CA -0.519 55.628 56.048 0.165 0.000 1.268 49 H CB 2.816 32.835 29.762 0.427 0.000 1.816 49 H HN 0.682 nan 8.280 nan 0.000 0.518 50 T N 4.222 119.000 114.554 0.374 0.000 2.861 50 T HA 0.304 4.655 4.350 0.001 0.000 0.287 50 T C -1.200 173.669 174.700 0.282 0.000 1.003 50 T CA -0.676 61.575 62.100 0.252 0.000 0.977 50 T CB 1.439 70.383 68.868 0.126 0.000 0.996 50 T HN 0.276 nan 8.240 nan 0.000 0.448 51 L N 4.448 125.770 121.223 0.165 0.000 2.280 51 L HA 0.607 4.948 4.340 0.001 0.000 0.287 51 L C -1.207 175.716 176.870 0.088 0.000 1.023 51 L CA -0.487 54.385 54.840 0.053 0.000 0.819 51 L CB 0.321 42.278 42.059 -0.170 0.000 1.212 51 L HN 0.574 nan 8.230 nan 0.000 0.420 52 L N 4.858 126.137 121.223 0.093 0.000 2.343 52 L HA 0.630 4.971 4.340 0.001 0.000 0.275 52 L C 0.072 176.953 176.870 0.018 0.000 1.056 52 L CA -0.690 54.178 54.840 0.046 0.000 0.804 52 L CB 1.350 43.418 42.059 0.015 0.000 1.203 52 L HN 0.578 nan 8.230 nan 0.000 0.440 53 R N 1.734 122.166 120.500 -0.112 0.000 2.494 53 R HA 0.272 4.613 4.340 0.001 0.000 0.305 53 R C -0.611 175.528 176.300 -0.269 0.000 0.959 53 R CA -0.664 55.195 56.100 -0.402 0.000 0.864 53 R CB 1.713 31.707 30.300 -0.511 0.000 1.159 53 R HN 0.687 nan 8.270 nan 0.000 0.446 54 E N 2.362 122.391 120.200 -0.285 0.000 2.413 54 E HA -0.051 4.300 4.350 0.001 0.000 0.263 54 E C 0.601 177.104 176.600 -0.162 0.000 1.015 54 E CA 0.157 56.451 56.400 -0.176 0.000 0.916 54 E CB 0.832 30.442 29.700 -0.150 0.000 0.947 54 E HN 0.495 nan 8.360 nan 0.000 0.440 55 R N 1.749 122.184 120.500 -0.108 0.000 2.148 55 R HA -0.102 4.239 4.340 0.001 0.000 0.223 55 R C 0.663 176.917 176.300 -0.078 0.000 1.088 55 R CA 1.560 57.608 56.100 -0.086 0.000 0.985 55 R CB 0.156 30.420 30.300 -0.061 0.000 0.880 55 R HN 0.570 nan 8.270 nan 0.000 0.451 56 D N -0.738 119.617 120.400 -0.076 0.000 2.479 56 D HA 0.067 4.708 4.640 0.001 0.000 0.218 56 D C -0.343 175.917 176.300 -0.066 0.000 1.177 56 D CA -0.045 53.919 54.000 -0.060 0.000 0.830 56 D CB 0.366 41.139 40.800 -0.046 0.000 1.014 56 D HN -0.074 nan 8.370 nan 0.000 0.503 57 K N 0.898 121.243 120.400 -0.093 0.000 2.443 57 K HA 0.134 4.455 4.320 0.001 0.000 0.252 57 K C -0.112 176.406 176.600 -0.136 0.000 0.933 57 K CA -0.582 55.646 56.287 -0.098 0.000 0.792 57 K CB 2.229 34.671 32.500 -0.098 0.000 1.185 57 K HN -0.194 nan 8.250 nan 0.000 0.425 58 D N 1.489 121.827 120.400 -0.103 0.000 2.347 58 D HA -0.142 4.499 4.640 0.001 0.000 0.215 58 D C 0.576 176.810 176.300 -0.111 0.000 0.976 58 D CA 0.982 54.922 54.000 -0.099 0.000 0.884 58 D CB 0.215 40.989 40.800 -0.043 0.000 0.915 58 D HN 0.561 nan 8.370 nan 0.000 0.526 59 N N -0.691 117.933 118.700 -0.128 0.000 2.159 59 N HA -0.007 4.734 4.740 0.001 0.000 0.217 59 N C -0.595 174.852 175.510 -0.104 0.000 1.223 59 N CA -0.342 52.653 53.050 -0.091 0.000 0.896 59 N CB 0.270 38.675 38.487 -0.135 0.000 1.064 59 N HN -0.018 nan 8.380 nan 0.000 0.518 60 S N 0.535 116.112 115.700 -0.204 0.000 2.422 60 S HA 0.473 4.943 4.470 0.001 0.000 0.298 60 S C -1.523 172.918 174.600 -0.265 0.000 1.118 60 S CA -0.432 57.681 58.200 -0.145 0.000 1.083 60 S CB -0.055 63.072 63.200 -0.122 0.000 0.971 60 S HN 0.202 nan 8.310 nan 0.000 0.478 61 Y N 2.386 122.642 120.300 -0.073 0.000 2.524 61 Y HA 0.620 5.171 4.550 0.001 0.000 0.344 61 Y C -0.122 175.839 175.900 0.103 0.000 1.012 61 Y CA -0.985 57.112 58.100 -0.005 0.000 1.068 61 Y CB 1.833 40.271 38.460 -0.038 0.000 1.249 61 Y HN 0.298 nan 8.280 nan 0.000 0.468 62 V N 2.417 122.466 119.914 0.225 0.000 2.444 62 V HA 0.758 4.879 4.120 0.001 0.000 0.294 62 V C -0.468 175.752 176.094 0.211 0.000 1.022 62 V CA -0.929 61.479 62.300 0.179 0.000 0.850 62 V CB 1.322 33.177 31.823 0.053 0.000 0.992 62 V HN 0.876 nan 8.190 nan 0.000 0.426 63 A N 6.467 129.473 122.820 0.310 0.000 2.292 63 A HA 0.902 5.222 4.320 0.001 0.000 0.319 63 A C -0.604 177.162 177.584 0.304 0.000 1.206 63 A CA -0.408 51.872 52.037 0.405 0.000 0.835 63 A CB 0.476 19.961 19.000 0.808 0.000 1.164 63 A HN 0.794 nan 8.150 nan 0.000 0.505 64 I N 2.389 123.127 120.570 0.280 0.000 2.521 64 I HA 0.455 4.626 4.170 0.001 0.000 0.277 64 I C 0.213 176.339 176.117 0.015 0.000 1.054 64 I CA -0.131 61.227 61.300 0.097 0.000 1.117 64 I CB 1.612 39.622 38.000 0.017 0.000 1.217 64 I HN 0.657 nan 8.210 nan 0.000 0.469 65 A N 6.250 129.027 122.820 -0.071 0.000 2.303 65 A HA 0.821 5.142 4.320 0.001 0.000 0.320 65 A C -0.482 176.966 177.584 -0.227 0.000 1.192 65 A CA -0.504 51.322 52.037 -0.351 0.000 0.821 65 A CB 1.159 19.913 19.000 -0.410 0.000 1.188 65 A HN 0.392 nan 8.150 nan 0.000 0.492 66 V N 1.859 121.501 119.914 -0.453 0.000 2.472 66 V HA 0.526 4.647 4.120 0.001 0.000 0.290 66 V C -0.641 175.072 176.094 -0.635 0.000 1.037 66 V CA -0.329 61.754 62.300 -0.361 0.000 0.908 66 V CB 0.932 32.572 31.823 -0.305 0.000 0.985 66 V HN 0.939 nan 8.190 nan 0.000 0.454 67 W N 1.011 122.166 121.300 -0.241 0.000 2.882 67 W HA 0.522 5.183 4.660 0.002 0.000 0.345 67 W C 1.468 177.922 176.519 -0.109 0.000 1.125 67 W CA -0.330 56.920 57.345 -0.157 0.000 1.167 67 W CB 1.510 30.915 29.460 -0.092 0.000 1.431 67 W HN 0.680 nan 8.180 nan 0.000 0.543 68 T N -2.532 112.129 114.554 0.177 0.000 2.867 68 T HA -0.030 4.321 4.350 0.001 0.000 0.268 68 T C -0.017 174.747 174.700 0.108 0.000 1.057 68 T CA 1.774 63.932 62.100 0.096 0.000 1.136 68 T CB -0.339 68.580 68.868 0.085 0.000 0.874 68 T HN 0.499 nan 8.240 nan 0.000 0.466 69 D N -2.037 118.457 120.400 0.157 0.000 2.713 69 D HA 0.217 4.858 4.640 0.001 0.000 0.306 69 D C 0.446 176.835 176.300 0.148 0.000 1.299 69 D CA -0.832 53.243 54.000 0.126 0.000 0.823 69 D CB 0.055 40.918 40.800 0.106 0.000 1.353 69 D HN -0.144 nan 8.370 nan 0.000 0.447 70 H N -0.430 118.668 119.070 0.048 0.000 2.403 70 H HA 0.028 4.584 4.556 0.001 0.000 0.298 70 H C 0.494 175.819 175.328 -0.003 0.000 1.059 70 H CA 1.546 57.619 56.048 0.042 0.000 1.363 70 H CB 0.136 29.916 29.762 0.031 0.000 1.410 70 H HN 0.403 nan 8.280 nan 0.000 0.528 71 D N 0.314 120.799 120.400 0.142 0.000 2.144 71 D HA -0.075 4.566 4.640 0.001 0.000 0.200 71 D C 2.205 178.493 176.300 -0.020 0.000 0.978 71 D CA 1.154 55.166 54.000 0.020 0.000 0.833 71 D CB -0.376 40.427 40.800 0.004 0.000 0.961 71 D HN 0.403 nan 8.370 nan 0.000 0.470 72 A N 0.628 123.467 122.820 0.031 0.000 1.902 72 A HA -0.189 4.132 4.320 0.001 0.000 0.217 72 A C 2.070 179.513 177.584 -0.235 0.000 1.181 72 A CA 1.041 53.098 52.037 0.034 0.000 0.623 72 A CB -0.906 18.227 19.000 0.220 0.000 0.818 72 A HN 0.232 nan 8.150 nan 0.000 0.443 73 F N 0.868 120.476 119.950 -0.570 0.000 2.075 73 F HA -0.115 4.412 4.527 0.001 0.000 0.297 73 F C 2.229 177.565 175.800 -0.774 0.000 1.113 73 F CA 2.059 59.341 58.000 -1.197 0.000 1.218 73 F CB -0.449 37.932 39.000 -1.031 0.000 0.984 73 F HN 0.221 nan 8.300 nan 0.000 0.472 74 R N 0.672 120.807 120.500 -0.609 0.000 2.148 74 R HA -0.042 4.299 4.340 0.001 0.000 0.227 74 R C 2.260 178.308 176.300 -0.421 0.000 1.103 74 R CA 1.295 57.050 56.100 -0.574 0.000 0.983 74 R CB -0.422 29.728 30.300 -0.250 0.000 0.874 74 R HN 0.292 nan 8.270 nan 0.000 0.451 75 R N -0.472 119.840 120.500 -0.313 0.000 2.075 75 R HA 0.021 4.362 4.340 0.001 0.000 0.232 75 R C 2.233 178.416 176.300 -0.195 0.000 1.126 75 R CA 1.372 57.358 56.100 -0.190 0.000 0.963 75 R CB -0.397 29.840 30.300 -0.104 0.000 0.858 75 R HN 0.281 nan 8.270 nan 0.000 0.435 76 A N 1.269 123.893 122.820 -0.327 0.000 1.898 76 A HA -0.080 4.241 4.320 0.001 0.000 0.216 76 A C 2.158 179.642 177.584 -0.167 0.000 1.181 76 A CA 0.977 52.898 52.037 -0.193 0.000 0.620 76 A CB -0.504 18.315 19.000 -0.300 0.000 0.819 76 A HN 0.162 nan 8.150 nan 0.000 0.442 77 L N -0.759 120.132 121.223 -0.552 0.000 2.191 77 L HA -0.189 4.152 4.340 0.001 0.000 0.212 77 L C 2.923 179.705 176.870 -0.148 0.000 1.103 77 L CA 0.914 55.412 54.840 -0.570 0.000 0.769 77 L CB -0.454 41.127 42.059 -0.796 0.000 0.908 77 L HN 0.471 nan 8.230 nan 0.000 0.438 78 A N -1.384 121.359 122.820 -0.128 0.000 2.066 78 A HA -0.063 4.258 4.320 0.001 0.000 0.218 78 A C 1.123 178.754 177.584 0.078 0.000 1.157 78 A CA 0.344 52.370 52.037 -0.017 0.000 0.670 78 A CB -0.155 18.808 19.000 -0.063 0.000 0.804 78 A HN 0.300 nan 8.150 nan 0.000 0.453 79 Q N -0.079 119.806 119.800 0.141 0.000 2.286 79 Q HA 0.047 4.388 4.340 0.001 0.000 0.290 79 Q C -1.628 174.488 176.000 0.193 0.000 1.049 79 Q CA -1.081 54.850 55.803 0.213 0.000 0.923 79 Q CB 0.234 29.215 28.738 0.405 0.000 1.183 79 Q HN 0.219 nan 8.270 nan 0.000 0.383 80 P HA -0.136 nan 4.420 nan 0.000 0.216 80 P C 1.140 178.424 177.300 -0.026 0.000 1.150 80 P CA 1.458 64.582 63.100 0.040 0.000 0.837 80 P CB 0.145 31.858 31.700 0.021 0.000 0.786 81 G N -1.182 107.606 108.800 -0.021 0.000 2.498 81 G HA2 -0.272 3.689 3.960 0.001 0.000 0.219 81 G HA3 -0.272 3.689 3.960 0.001 0.000 0.219 81 G C 1.250 175.797 174.900 -0.587 0.000 1.119 81 G CA 0.041 45.010 45.100 -0.217 0.000 0.766 81 G HN 0.194 nan 8.290 nan 0.000 0.552 82 F N 1.302 120.882 119.950 -0.616 0.000 2.186 82 F HA 0.107 4.634 4.527 0.001 0.000 0.299 82 F C 2.327 177.975 175.800 -0.253 0.000 1.090 82 F CA 0.569 58.245 58.000 -0.540 0.000 1.307 82 F CB -0.219 38.732 39.000 -0.081 0.000 1.019 82 F HN 0.059 nan 8.300 nan 0.000 0.489 83 L N 0.522 121.504 121.223 -0.402 0.000 2.043 83 L HA -0.192 4.149 4.340 0.001 0.000 0.212 83 L C -0.366 176.230 176.870 -0.456 0.000 1.075 83 L CA 1.473 56.048 54.840 -0.442 0.000 0.752 83 L CB -2.304 39.624 42.059 -0.219 0.000 0.891 83 L HN 0.127 nan 8.230 nan 0.000 0.432 84 P HA -0.144 nan 4.420 nan 0.000 0.218 84 P C 1.092 178.082 177.300 -0.517 0.000 1.149 84 P CA 1.539 64.359 63.100 -0.466 0.000 0.817 84 P CB -0.029 31.343 31.700 -0.547 0.000 0.785 85 H N -0.993 117.816 119.070 -0.435 0.000 2.403 85 H HA 0.096 4.653 4.556 0.001 0.000 0.298 85 H C 2.043 177.154 175.328 -0.362 0.000 1.059 85 H CA 1.180 57.005 56.048 -0.371 0.000 1.363 85 H CB -0.602 28.940 29.762 -0.367 0.000 1.410 85 H HN 0.027 nan 8.280 nan 0.000 0.528 86 A N 0.342 122.834 122.820 -0.547 0.000 1.883 86 A HA -0.211 4.110 4.320 0.001 0.000 0.217 86 A C 2.327 179.811 177.584 -0.166 0.000 1.186 86 A CA 2.185 53.956 52.037 -0.444 0.000 0.624 86 A CB -1.036 17.494 19.000 -0.784 0.000 0.822 86 A HN 0.401 nan 8.150 nan 0.000 0.444 87 T N 0.239 114.670 114.554 -0.205 0.000 2.746 87 T HA -0.018 4.333 4.350 0.001 0.000 0.267 87 T C 2.185 176.847 174.700 -0.062 0.000 1.039 87 T CA 1.607 63.638 62.100 -0.115 0.000 1.142 87 T CB -0.420 68.361 68.868 -0.146 0.000 0.866 87 T HN 0.601 nan 8.240 nan 0.000 0.444 88 A N 1.005 123.772 122.820 -0.088 0.000 1.930 88 A HA 0.086 4.407 4.320 0.001 0.000 0.217 88 A C 2.276 179.872 177.584 0.020 0.000 1.175 88 A CA 1.018 53.026 52.037 -0.047 0.000 0.627 88 A CB -0.743 18.207 19.000 -0.083 0.000 0.815 88 A HN 0.464 nan 8.150 nan 0.000 0.443 89 L N -1.084 120.167 121.223 0.046 0.000 2.093 89 L HA -0.141 4.200 4.340 0.001 0.000 0.208 89 L C 2.784 179.789 176.870 0.227 0.000 1.085 89 L CA 1.151 56.085 54.840 0.158 0.000 0.755 89 L CB -0.393 41.813 42.059 0.245 0.000 0.904 89 L HN 0.328 nan 8.230 nan 0.000 0.435 90 R N -0.250 120.349 120.500 0.164 0.000 2.148 90 R HA -0.092 4.249 4.340 0.001 0.000 0.227 90 R C 2.283 178.664 176.300 0.135 0.000 1.103 90 R CA 1.131 57.328 56.100 0.161 0.000 0.983 90 R CB -0.292 30.068 30.300 0.100 0.000 0.874 90 R HN 0.344 nan 8.270 nan 0.000 0.451 91 A N 0.384 123.267 122.820 0.104 0.000 2.067 91 A HA 0.001 4.322 4.320 0.001 0.000 0.217 91 A C 1.902 179.560 177.584 0.124 0.000 1.156 91 A CA 0.799 52.889 52.037 0.088 0.000 0.683 91 A CB -0.002 19.030 19.000 0.053 0.000 0.808 91 A HN 0.170 nan 8.150 nan 0.000 0.455 92 L N -0.743 120.581 121.223 0.167 0.000 2.515 92 L HA 0.148 4.489 4.340 0.001 0.000 0.223 92 L C 0.666 177.682 176.870 0.244 0.000 1.079 92 L CA 0.666 55.626 54.840 0.200 0.000 0.857 92 L CB 0.194 42.392 42.059 0.232 0.000 1.050 92 L HN 0.485 nan 8.230 nan 0.000 0.476 93 S N -1.565 114.313 115.700 0.298 0.000 2.596 93 S HA 0.502 4.973 4.470 0.001 0.000 0.270 93 S C -0.324 174.497 174.600 0.368 0.000 1.155 93 S CA -0.661 57.746 58.200 0.345 0.000 0.827 93 S CB 1.821 65.269 63.200 0.413 0.000 1.130 93 S HN 0.096 nan 8.310 nan 0.000 0.467 94 T N -0.925 113.846 114.554 0.362 0.000 2.881 94 T HA 0.829 5.179 4.350 0.001 0.000 0.278 94 T C 0.112 174.964 174.700 0.253 0.000 0.982 94 T CA -0.141 62.121 62.100 0.271 0.000 0.989 94 T CB 0.976 69.979 68.868 0.224 0.000 1.058 94 T HN 1.847 nan 8.240 nan 0.000 0.529 95 S N -0.221 115.563 115.700 0.140 0.000 2.547 95 S HA 0.563 5.034 4.470 0.001 0.000 0.270 95 S C -1.768 172.815 174.600 -0.029 0.000 1.150 95 S CA -1.042 57.133 58.200 -0.041 0.000 0.850 95 S CB 1.832 64.899 63.200 -0.222 0.000 1.118 95 S HN 0.883 nan 8.310 nan 0.000 0.461 96 E N 1.005 121.142 120.200 -0.105 0.000 2.317 96 E HA 0.591 4.942 4.350 0.001 0.000 0.270 96 E C -1.219 175.325 176.600 -0.093 0.000 0.885 96 E CA -0.808 55.534 56.400 -0.096 0.000 0.760 96 E CB 1.990 31.640 29.700 -0.082 0.000 1.227 96 E HN 0.907 nan 8.360 nan 0.000 0.434 97 H N -0.982 118.055 119.070 -0.055 0.000 2.949 97 H HA 0.853 5.410 4.556 0.002 0.000 0.356 97 H C -0.619 174.683 175.328 -0.043 0.000 1.212 97 H CA -1.042 54.926 56.048 -0.133 0.000 1.136 97 H CB 1.980 31.677 29.762 -0.109 0.000 1.869 97 H HN 0.641 nan 8.280 nan 0.000 0.556 98 G N 0.013 108.896 108.800 0.138 0.000 2.718 98 G HA2 0.479 4.439 3.960 0.001 0.000 0.295 98 G HA3 0.479 4.439 3.960 0.001 0.000 0.295 98 G C -1.809 173.129 174.900 0.063 0.000 1.421 98 G CA -1.112 44.034 45.100 0.077 0.000 0.902 98 G HN 0.628 nan 8.290 nan 0.000 0.501 99 L N 0.949 122.081 121.223 -0.151 0.000 2.272 99 L HA 0.618 4.959 4.340 0.001 0.000 0.289 99 L C -0.907 175.730 176.870 -0.388 0.000 1.032 99 L CA -0.564 54.211 54.840 -0.109 0.000 0.810 99 L CB 1.087 43.107 42.059 -0.064 0.000 1.205 99 L HN 0.378 nan 8.230 nan 0.000 0.422 100 F N 0.541 120.456 119.950 -0.058 0.000 2.579 100 F HA 0.507 5.035 4.527 0.001 0.000 0.324 100 F C 0.447 176.214 175.800 -0.056 0.000 1.058 100 F CA -0.727 57.244 58.000 -0.049 0.000 0.944 100 F CB 2.213 41.182 39.000 -0.051 0.000 1.245 100 F HN 0.160 nan 8.300 nan 0.000 0.477 101 T N 1.053 115.697 114.554 0.150 0.000 2.807 101 T HA 0.727 5.078 4.350 0.001 0.000 0.279 101 T C -0.783 173.960 174.700 0.073 0.000 0.993 101 T CA -0.613 61.532 62.100 0.075 0.000 0.970 101 T CB 0.770 69.662 68.868 0.039 0.000 0.950 101 T HN 0.816 nan 8.240 nan 0.000 0.441 102 A N 4.955 127.796 122.820 0.035 0.000 2.396 102 A HA 0.475 4.796 4.320 0.001 0.000 0.279 102 A C 1.248 178.838 177.584 0.011 0.000 1.165 102 A CA -0.374 51.671 52.037 0.013 0.000 0.824 102 A CB 0.235 19.227 19.000 -0.013 0.000 1.100 102 A HN 0.804 nan 8.150 nan 0.000 0.516 103 R N 0.668 121.175 120.500 0.012 0.000 2.225 103 R HA 0.173 4.514 4.340 0.001 0.000 0.194 103 R C 0.066 176.367 176.300 0.002 0.000 0.957 103 R CA 0.935 57.042 56.100 0.011 0.000 1.042 103 R CB 0.184 30.495 30.300 0.019 0.000 1.004 103 R HN 0.876 nan 8.270 nan 0.000 0.509 104 Q N -0.830 118.967 119.800 -0.004 0.000 2.377 104 Q HA 0.384 4.725 4.340 0.001 0.000 0.279 104 Q C -1.305 174.686 176.000 -0.015 0.000 1.049 104 Q CA -0.367 55.431 55.803 -0.008 0.000 0.825 104 Q CB 3.301 32.035 28.738 -0.007 0.000 1.401 104 Q HN -0.171 nan 8.270 nan 0.000 0.404 105 T N 1.744 116.288 114.554 -0.015 0.000 2.993 105 T HA 0.680 5.031 4.350 0.001 0.000 0.312 105 T C -1.786 172.904 174.700 -0.017 0.000 1.115 105 T CA -0.329 61.760 62.100 -0.019 0.000 1.027 105 T CB 0.792 69.647 68.868 -0.022 0.000 1.116 105 T HN 0.413 nan 8.240 nan 0.000 0.464 106 L N 4.977 126.189 121.223 -0.018 0.000 2.409 106 L HA 0.685 5.026 4.340 0.001 0.000 0.262 106 L C -1.801 175.059 176.870 -0.016 0.000 0.992 106 L CA -1.654 53.177 54.840 -0.015 0.000 0.817 106 L CB 2.403 44.454 42.059 -0.014 0.000 1.350 106 L HN 0.580 nan 8.230 nan 0.000 0.411 107 P HA 0.750 nan 4.420 nan 0.000 0.286 107 P C -1.114 176.178 177.300 -0.012 0.000 1.292 107 P CA -0.414 62.678 63.100 -0.012 0.000 0.842 107 P CB 2.101 33.795 31.700 -0.010 0.000 1.207 108 E N 0.000 120.193 120.200 -0.011 0.000 2.725 108 E HA 0.000 4.351 4.350 0.001 0.000 0.291 108 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 108 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 108 E HN 0.000 nan 8.360 nan 0.000 0.440