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 2qbj_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHAVTEAS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.341 176.300 0.068 0.000 1.140 1 M CA 0.000 55.328 55.300 0.046 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 R N 0.543 121.083 120.500 0.067 0.000 2.649 2 R HA 0.466 4.806 4.340 -0.000 0.000 0.270 2 R C -0.818 175.430 176.300 -0.087 0.000 1.105 2 R CA -0.152 55.961 56.100 0.022 0.000 1.193 2 R CB 0.725 30.936 30.300 -0.148 0.000 1.120 2 R HN 0.643 nan 8.270 nan 0.000 0.561 3 H N 0.484 119.285 119.070 -0.448 0.000 2.595 3 H HA 0.329 4.885 4.556 0.000 0.000 0.346 3 H C -1.143 173.775 175.328 -0.683 0.000 1.181 3 H CA -0.795 55.043 56.048 -0.350 0.000 1.242 3 H CB 1.544 31.250 29.762 -0.094 0.000 1.652 3 H HN 0.452 nan 8.280 nan 0.000 0.548 4 Y N -0.062 120.339 120.300 0.169 0.000 2.323 4 Y HA 0.047 4.597 4.550 0.000 0.000 0.322 4 Y C -0.153 175.813 175.900 0.111 0.000 1.133 4 Y CA -0.804 57.364 58.100 0.113 0.000 1.093 4 Y CB 1.517 40.024 38.460 0.078 0.000 1.203 4 Y HN 0.651 nan 8.280 nan 0.000 0.427 5 E N 4.276 124.612 120.200 0.227 0.000 1.852 5 E HA 0.260 4.610 4.350 -0.000 0.000 0.276 5 E C -0.569 176.125 176.600 0.156 0.000 1.163 5 E CA -0.524 55.980 56.400 0.174 0.000 1.117 5 E CB 0.025 29.803 29.700 0.130 0.000 1.124 5 E HN 0.588 nan 8.360 nan 0.000 0.458 6 I N 2.697 123.375 120.570 0.180 0.000 2.474 6 I HA 0.218 4.388 4.170 -0.000 0.000 0.287 6 I C -1.037 175.159 176.117 0.131 0.000 1.048 6 I CA -0.279 61.114 61.300 0.155 0.000 1.383 6 I CB 1.610 39.729 38.000 0.197 0.000 1.412 6 I HN 0.163 nan 8.210 nan 0.000 0.531 7 V N 9.117 129.061 119.914 0.050 0.000 2.439 7 V HA 0.516 4.636 4.120 -0.000 0.000 0.277 7 V C -1.278 174.752 176.094 -0.107 0.000 1.008 7 V CA -0.514 61.753 62.300 -0.055 0.000 0.846 7 V CB 0.724 32.462 31.823 -0.142 0.000 1.031 7 V HN 0.693 nan 8.190 nan 0.000 0.441 8 F N 6.445 126.231 119.950 -0.275 0.000 2.388 8 F HA 0.794 5.321 4.527 -0.000 0.000 0.358 8 F C -0.199 175.413 175.800 -0.313 0.000 1.122 8 F CA -1.141 56.608 58.000 -0.418 0.000 1.056 8 F CB 1.444 39.993 39.000 -0.752 0.000 1.155 8 F HN 0.508 nan 8.300 nan 0.000 0.461 9 M N 4.452 123.781 119.600 -0.452 0.000 2.157 9 M HA 0.751 5.231 4.480 -0.000 0.000 0.354 9 M C -1.537 174.581 176.300 -0.302 0.000 1.170 9 M CA -0.754 54.164 55.300 -0.637 0.000 1.060 9 M CB 1.541 33.396 32.600 -1.241 0.000 1.615 9 M HN 0.441 nan 8.290 nan 0.000 0.460 10 V N 1.806 121.618 119.914 -0.169 0.000 2.713 10 V HA 0.277 4.397 4.120 -0.000 0.000 0.307 10 V C 0.496 176.601 176.094 0.018 0.000 1.052 10 V CA -0.785 61.517 62.300 0.002 0.000 0.967 10 V CB 1.386 33.255 31.823 0.076 0.000 1.019 10 V HN 0.846 nan 8.190 nan 0.000 0.459 11 H N 6.124 125.179 119.070 -0.024 0.000 3.038 11 H HA 0.012 4.568 4.556 0.000 0.000 0.338 11 H C -1.538 173.792 175.328 0.003 0.000 1.041 11 H CA -0.783 55.254 56.048 -0.018 0.000 1.394 11 H CB 1.629 31.386 29.762 -0.008 0.000 1.357 11 H HN 0.389 nan 8.280 nan 0.000 0.600 12 P HA -0.161 nan 4.420 nan 0.000 0.214 12 P C 0.042 177.464 177.300 0.203 0.000 1.163 12 P CA 1.277 64.417 63.100 0.066 0.000 0.883 12 P CB 0.162 31.818 31.700 -0.072 0.000 0.788 13 D N 0.425 121.064 120.400 0.397 0.000 2.885 13 D HA 0.061 4.701 4.640 -0.000 0.000 0.234 13 D C 1.090 177.455 176.300 0.108 0.000 1.129 13 D CA 0.504 54.633 54.000 0.214 0.000 0.991 13 D CB -0.348 40.559 40.800 0.179 0.000 1.137 13 D HN 0.155 nan 8.370 nan 0.000 0.459 14 Q N -1.122 118.736 119.800 0.096 0.000 1.752 14 Q HA 0.042 4.382 4.340 -0.000 0.000 0.169 14 Q C 1.208 177.197 176.000 -0.018 0.000 0.747 14 Q CA 0.073 55.892 55.803 0.026 0.000 0.814 14 Q CB 0.205 28.962 28.738 0.032 0.000 1.218 14 Q HN 0.120 nan 8.270 nan 0.000 0.384 15 S N 1.788 117.470 115.700 -0.031 0.000 2.428 15 S HA -0.199 4.271 4.470 -0.000 0.000 0.240 15 S C 1.516 176.041 174.600 -0.125 0.000 1.036 15 S CA 1.725 59.834 58.200 -0.153 0.000 1.009 15 S CB 0.009 63.188 63.200 -0.035 0.000 0.803 15 S HN 0.413 nan 8.310 nan 0.000 0.486 16 E N 1.497 121.666 120.200 -0.052 0.000 2.265 16 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 16 E C 1.670 178.244 176.600 -0.043 0.000 0.996 16 E CA 0.783 57.162 56.400 -0.036 0.000 0.832 16 E CB -0.427 29.262 29.700 -0.017 0.000 0.756 16 E HN 0.617 nan 8.360 nan 0.000 0.491 17 Q N 0.513 120.284 119.800 -0.048 0.000 2.302 17 Q HA 0.014 4.354 4.340 -0.000 0.000 0.202 17 Q C 2.333 178.305 176.000 -0.046 0.000 0.936 17 Q CA 0.375 56.157 55.803 -0.036 0.000 0.886 17 Q CB 0.229 28.963 28.738 -0.008 0.000 0.986 17 Q HN 0.107 nan 8.270 nan 0.000 0.487 18 V N 2.532 122.389 119.914 -0.094 0.000 2.233 18 V HA -0.296 3.824 4.120 -0.000 0.000 0.252 18 V C -0.605 175.473 176.094 -0.027 0.000 1.063 18 V CA 2.611 64.849 62.300 -0.104 0.000 1.032 18 V CB -1.827 29.771 31.823 -0.375 0.000 0.645 18 V HN 0.390 nan 8.190 nan 0.000 0.446 19 P HA -0.139 nan 4.420 nan 0.000 0.215 19 P C 1.823 179.099 177.300 -0.040 0.000 1.157 19 P CA 2.297 65.391 63.100 -0.009 0.000 0.863 19 P CB -0.413 31.284 31.700 -0.004 0.000 0.787 20 G N 0.499 109.265 108.800 -0.056 0.000 2.491 20 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 20 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 20 G C 1.733 176.528 174.900 -0.174 0.000 1.180 20 G CA 1.767 46.816 45.100 -0.084 0.000 0.774 20 G HN 0.198 nan 8.290 nan 0.000 0.562 21 M N 0.133 119.597 119.600 -0.226 0.000 2.110 21 M HA -0.086 4.394 4.480 -0.000 0.000 0.257 21 M C 2.634 178.414 176.300 -0.866 0.000 1.071 21 M CA 1.617 56.566 55.300 -0.585 0.000 1.096 21 M CB -0.696 31.704 32.600 -0.333 0.000 1.300 21 M HN 0.202 nan 8.290 nan 0.000 0.411 22 I N -0.055 120.320 120.570 -0.325 0.000 2.113 22 I HA -0.366 3.804 4.170 -0.000 0.000 0.242 22 I C 2.598 178.663 176.117 -0.086 0.000 1.057 22 I CA 1.901 63.157 61.300 -0.073 0.000 1.314 22 I CB -0.770 37.290 38.000 0.100 0.000 1.022 22 I HN 0.457 nan 8.210 nan 0.000 0.408 23 E N 1.254 121.398 120.200 -0.093 0.000 2.070 23 E HA -0.287 4.063 4.350 -0.000 0.000 0.197 23 E C 2.354 178.924 176.600 -0.050 0.000 1.004 23 E CA 1.637 58.009 56.400 -0.046 0.000 0.805 23 E CB 0.041 29.715 29.700 -0.043 0.000 0.744 23 E HN 0.381 nan 8.360 nan 0.000 0.451 24 R N -0.511 119.913 120.500 -0.126 0.000 2.073 24 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 24 R C 2.392 178.742 176.300 0.085 0.000 1.134 24 R CA 1.972 58.041 56.100 -0.052 0.000 0.952 24 R CB -0.627 29.621 30.300 -0.087 0.000 0.850 24 R HN 0.418 nan 8.270 nan 0.000 0.433 25 Y N 0.369 120.652 120.300 -0.028 0.000 2.114 25 Y HA -0.274 4.276 4.550 -0.000 0.000 0.284 25 Y C 2.895 178.788 175.900 -0.010 0.000 1.143 25 Y CA 1.038 59.109 58.100 -0.048 0.000 1.135 25 Y CB -0.740 37.700 38.460 -0.034 0.000 0.980 25 Y HN 0.287 nan 8.280 nan 0.000 0.499 26 T N -1.259 113.407 114.554 0.187 0.000 2.684 26 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 26 T C 2.021 176.763 174.700 0.070 0.000 1.036 26 T CA 1.141 63.311 62.100 0.117 0.000 1.148 26 T CB -0.820 68.107 68.868 0.100 0.000 0.863 26 T HN 0.353 nan 8.240 nan 0.000 0.436 27 A N 2.284 125.136 122.820 0.054 0.000 1.858 27 A HA 0.280 4.600 4.320 -0.000 0.000 0.216 27 A C 2.913 180.514 177.584 0.028 0.000 1.190 27 A CA 2.276 54.333 52.037 0.032 0.000 0.617 27 A CB -1.567 17.444 19.000 0.019 0.000 0.827 27 A HN 0.820 nan 8.150 nan 0.000 0.443 28 A N -0.136 122.705 122.820 0.035 0.000 1.883 28 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 28 A C 2.152 179.741 177.584 0.007 0.000 1.186 28 A CA 1.726 53.773 52.037 0.017 0.000 0.624 28 A CB -0.685 18.325 19.000 0.017 0.000 0.822 28 A HN 0.523 nan 8.150 nan 0.000 0.444 29 I N -0.616 119.964 120.570 0.017 0.000 2.113 29 I HA -0.235 3.935 4.170 -0.000 0.000 0.238 29 I C 2.684 178.803 176.117 0.004 0.000 1.070 29 I CA 1.868 63.172 61.300 0.006 0.000 1.332 29 I CB -0.831 37.181 38.000 0.019 0.000 1.044 29 I HN 0.275 nan 8.210 nan 0.000 0.402 30 T N 0.579 115.142 114.554 0.013 0.000 2.684 30 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 30 T C 1.966 176.671 174.700 0.007 0.000 1.036 30 T CA 1.540 63.646 62.100 0.010 0.000 1.148 30 T CB -1.036 67.843 68.868 0.019 0.000 0.863 30 T HN 0.603 nan 8.240 nan 0.000 0.436 31 G N 1.637 110.442 108.800 0.008 0.000 2.529 31 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.219 31 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.219 31 G C 1.312 176.213 174.900 0.001 0.000 1.177 31 G CA 0.774 45.877 45.100 0.005 0.000 0.773 31 G HN 0.689 nan 8.290 nan 0.000 0.573 32 A N 0.209 123.028 122.820 -0.002 0.000 2.604 32 A HA 0.402 4.722 4.320 -0.000 0.000 0.248 32 A C 0.877 178.460 177.584 -0.001 0.000 1.466 32 A CA 0.821 52.856 52.037 -0.003 0.000 1.222 32 A CB -0.467 18.529 19.000 -0.008 0.000 0.945 32 A HN 0.402 nan 8.150 nan 0.000 0.600 33 E N -1.757 118.443 120.200 0.001 0.000 2.722 33 E HA -0.203 4.147 4.350 -0.000 0.000 0.265 33 E C 0.793 177.390 176.600 -0.005 0.000 1.081 33 E CA 0.945 57.346 56.400 0.002 0.000 0.781 33 E CB -2.188 27.515 29.700 0.004 0.000 1.372 33 E HN 0.846 nan 8.360 nan 0.000 0.423 34 G N 0.633 109.427 108.800 -0.009 0.000 2.529 34 G HA2 0.290 4.250 3.960 -0.000 0.000 0.277 34 G HA3 0.290 4.250 3.960 -0.000 0.000 0.277 34 G C 0.005 174.879 174.900 -0.043 0.000 1.383 34 G CA 0.301 45.386 45.100 -0.026 0.000 1.050 34 G HN 0.067 nan 8.290 nan 0.000 0.526 35 K N -0.569 119.774 120.400 -0.095 0.000 2.604 35 K HA 0.180 4.500 4.320 -0.000 0.000 0.313 35 K C -0.961 175.478 176.600 -0.269 0.000 1.206 35 K CA -0.487 55.722 56.287 -0.129 0.000 1.059 35 K CB 0.613 33.045 32.500 -0.115 0.000 1.363 35 K HN 0.386 nan 8.250 nan 0.000 0.494 36 I N 4.385 124.898 120.570 -0.095 0.000 2.496 36 I HA 0.106 4.276 4.170 -0.000 0.000 0.285 36 I C 0.916 177.075 176.117 0.069 0.000 1.080 36 I CA -0.058 61.216 61.300 -0.045 0.000 1.404 36 I CB 0.831 38.863 38.000 0.053 0.000 1.403 36 I HN 0.740 nan 8.210 nan 0.000 0.539 37 H N 4.854 123.958 119.070 0.056 0.000 2.827 37 H HA 0.347 4.903 4.556 0.000 0.000 0.269 37 H C 0.418 175.793 175.328 0.079 0.000 1.031 37 H CA -0.320 55.763 56.048 0.059 0.000 1.202 37 H CB 0.939 30.737 29.762 0.059 0.000 1.511 37 H HN 0.505 nan 8.280 nan 0.000 0.517 38 R N 0.741 121.363 120.500 0.204 0.000 2.712 38 R HA 0.363 4.703 4.340 -0.000 0.000 0.272 38 R C -2.530 173.868 176.300 0.164 0.000 1.032 38 R CA -0.778 55.423 56.100 0.169 0.000 0.874 38 R CB 1.833 32.237 30.300 0.174 0.000 1.256 38 R HN -0.019 nan 8.270 nan 0.000 0.468 39 L N 2.377 123.696 121.223 0.160 0.000 2.787 39 L HA 0.372 4.712 4.340 -0.000 0.000 0.260 39 L C -1.853 175.120 176.870 0.172 0.000 0.921 39 L CA -0.106 54.838 54.840 0.174 0.000 0.984 39 L CB 2.022 44.174 42.059 0.155 0.000 1.519 39 L HN 0.861 nan 8.230 nan 0.000 0.452 40 E N 2.551 122.885 120.200 0.224 0.000 2.274 40 E HA 0.213 4.563 4.350 -0.000 0.000 0.269 40 E C -1.302 175.492 176.600 0.324 0.000 0.891 40 E CA -0.595 55.949 56.400 0.239 0.000 0.784 40 E CB 2.471 32.336 29.700 0.275 0.000 1.225 40 E HN 0.479 nan 8.360 nan 0.000 0.412 41 D N 2.720 123.248 120.400 0.213 0.000 2.558 41 D HA 0.097 4.737 4.640 -0.000 0.000 0.221 41 D C 0.062 176.482 176.300 0.199 0.000 1.143 41 D CA -0.304 53.828 54.000 0.220 0.000 1.010 41 D CB 0.190 41.097 40.800 0.180 0.000 1.068 41 D HN 0.435 nan 8.370 nan 0.000 0.511 42 W N 3.355 124.623 121.300 -0.054 0.000 2.336 42 W HA 0.016 4.676 4.660 -0.000 0.000 0.277 42 W C 1.743 178.137 176.519 -0.209 0.000 1.211 42 W CA 1.150 58.432 57.345 -0.105 0.000 1.187 42 W CB -0.929 28.479 29.460 -0.087 0.000 1.132 42 W HN 0.536 nan 8.180 nan 0.000 0.562 43 G N 0.016 108.701 108.800 -0.192 0.000 2.907 43 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.242 43 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.242 43 G C 0.065 174.620 174.900 -0.575 0.000 1.448 43 G CA -0.317 44.318 45.100 -0.776 0.000 0.911 43 G HN 0.247 nan 8.290 nan 0.000 0.553 44 R N 0.049 120.270 120.500 -0.464 0.000 2.538 44 R HA 0.224 4.564 4.340 -0.000 0.000 0.273 44 R C 0.849 177.134 176.300 -0.024 0.000 0.967 44 R CA 1.241 57.290 56.100 -0.085 0.000 1.101 44 R CB 0.157 30.474 30.300 0.028 0.000 0.908 44 R HN 0.777 nan 8.270 nan 0.000 0.411 45 R N 2.197 122.726 120.500 0.049 0.000 2.692 45 R HA 0.057 4.397 4.340 -0.000 0.000 0.269 45 R C -1.218 175.106 176.300 0.040 0.000 1.030 45 R CA -0.783 55.333 56.100 0.027 0.000 0.882 45 R CB 1.254 31.545 30.300 -0.014 0.000 1.250 45 R HN 0.607 nan 8.270 nan 0.000 0.465 46 Q N 1.554 121.359 119.800 0.008 0.000 2.651 46 Q HA 0.291 4.631 4.340 -0.000 0.000 0.224 46 Q C -1.060 174.945 176.000 0.009 0.000 1.094 46 Q CA 0.564 56.377 55.803 0.016 0.000 1.018 46 Q CB 0.509 29.248 28.738 0.003 0.000 1.292 46 Q HN 0.530 nan 8.270 nan 0.000 0.588 47 L N 1.316 122.541 121.223 0.003 0.000 2.436 47 L HA 0.551 4.891 4.340 -0.000 0.000 0.268 47 L C 0.350 177.178 176.870 -0.070 0.000 0.974 47 L CA -0.514 54.294 54.840 -0.053 0.000 0.826 47 L CB 1.904 43.920 42.059 -0.071 0.000 1.291 47 L HN 0.859 nan 8.230 nan 0.000 0.406 48 A N 3.271 126.031 122.820 -0.100 0.000 1.841 48 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 48 A C 0.388 178.004 177.584 0.053 0.000 1.199 48 A CA 1.624 53.663 52.037 0.004 0.000 0.621 48 A CB -0.412 18.650 19.000 0.103 0.000 0.835 48 A HN 0.666 nan 8.150 nan 0.000 0.445 49 Y N -2.275 118.037 120.300 0.019 0.000 2.446 49 Y HA 0.652 5.202 4.550 -0.000 0.000 0.338 49 Y C -2.765 173.155 175.900 0.034 0.000 1.055 49 Y CA -3.864 54.243 58.100 0.011 0.000 1.101 49 Y CB 0.507 38.972 38.460 0.009 0.000 1.221 49 Y HN -0.003 nan 8.280 nan 0.000 0.460 50 P HA 0.079 nan 4.420 nan 0.000 0.252 50 P C -0.180 177.204 177.300 0.140 0.000 1.694 50 P CA 0.250 63.423 63.100 0.122 0.000 1.163 50 P CB -0.039 31.750 31.700 0.149 0.000 1.934 51 I N 2.578 123.176 120.570 0.045 0.000 2.725 51 I HA -0.087 4.083 4.170 -0.000 0.000 0.296 51 I C 0.432 176.589 176.117 0.068 0.000 1.155 51 I CA 0.451 61.821 61.300 0.117 0.000 1.450 51 I CB -1.047 36.957 38.000 0.007 0.000 1.478 51 I HN 0.276 nan 8.210 nan 0.000 0.642 52 N N 6.026 124.782 118.700 0.094 0.000 2.681 52 N HA -0.250 4.490 4.740 -0.000 0.000 0.259 52 N C -0.463 175.079 175.510 0.054 0.000 1.066 52 N CA 1.235 54.326 53.050 0.069 0.000 0.717 52 N CB -0.432 38.090 38.487 0.059 0.000 0.885 52 N HN 0.741 nan 8.380 nan 0.000 0.547 53 K N -1.118 119.326 120.400 0.073 0.000 1.016 53 K HA -0.176 4.144 4.320 -0.000 0.000 0.786 53 K C 0.000 176.593 176.600 -0.012 0.000 1.947 53 K CA 0.688 57.012 56.287 0.062 0.000 1.330 53 K CB -1.147 31.377 32.500 0.041 0.000 2.468 53 K HN 0.837 nan 8.250 nan 0.000 0.366 54 L N 0.930 122.066 121.223 -0.145 0.000 3.271 54 L HA -0.166 4.174 4.340 -0.000 0.000 0.625 54 L C 1.101 177.869 176.870 -0.170 0.000 1.016 54 L CA 0.953 55.622 54.840 -0.286 0.000 1.256 54 L CB -1.757 40.105 42.059 -0.329 0.000 1.457 54 L HN 0.785 nan 8.230 nan 0.000 0.754 55 H N 1.766 120.802 119.070 -0.056 0.000 2.682 55 H HA 0.288 4.844 4.556 -0.000 0.000 0.293 55 H C 0.560 175.859 175.328 -0.049 0.000 1.080 55 H CA 0.214 56.232 56.048 -0.051 0.000 1.189 55 H CB 0.175 29.921 29.762 -0.027 0.000 1.311 55 H HN 0.471 nan 8.280 nan 0.000 0.599 56 K N 0.504 120.884 120.400 -0.032 0.000 2.565 56 K HA 0.670 4.990 4.320 -0.000 0.000 0.251 56 K C -1.145 175.426 176.600 -0.049 0.000 0.956 56 K CA -0.495 55.783 56.287 -0.015 0.000 0.809 56 K CB 2.823 35.310 32.500 -0.021 0.000 1.267 56 K HN 0.167 nan 8.250 nan 0.000 0.438 57 A N 1.967 124.807 122.820 0.034 0.000 2.414 57 A HA 0.453 4.773 4.320 -0.000 0.000 0.306 57 A C -1.666 175.965 177.584 0.079 0.000 1.054 57 A CA -0.652 51.364 52.037 -0.034 0.000 0.724 57 A CB 0.862 19.743 19.000 -0.199 0.000 1.267 57 A HN 0.847 nan 8.150 nan 0.000 0.418 58 H N 0.896 119.919 119.070 -0.078 0.000 2.668 58 H HA 0.530 5.086 4.556 -0.000 0.000 0.303 58 H C -1.234 174.002 175.328 -0.153 0.000 1.074 58 H CA 0.690 56.737 56.048 -0.003 0.000 1.406 58 H CB 0.180 29.933 29.762 -0.016 0.000 1.442 58 H HN 0.575 nan 8.280 nan 0.000 0.482 59 Y N 3.166 123.387 120.300 -0.131 0.000 2.453 59 Y HA 0.504 5.054 4.550 -0.000 0.000 0.326 59 Y C -0.306 175.461 175.900 -0.223 0.000 1.186 59 Y CA -0.697 57.264 58.100 -0.233 0.000 1.200 59 Y CB 1.473 39.733 38.460 -0.333 0.000 1.247 59 Y HN 0.327 nan 8.280 nan 0.000 0.482 60 V N 2.471 122.188 119.914 -0.329 0.000 3.147 60 V HA 0.426 4.546 4.120 -0.000 0.000 0.306 60 V C -1.008 174.941 176.094 -0.242 0.000 1.209 60 V CA -0.902 61.212 62.300 -0.310 0.000 1.023 60 V CB 2.424 33.772 31.823 -0.792 0.000 1.059 60 V HN 0.525 nan 8.190 nan 0.000 0.435 61 L N 0.764 122.003 121.223 0.027 0.000 2.343 61 L HA 0.720 5.060 4.340 -0.000 0.000 0.264 61 L C 0.144 177.144 176.870 0.216 0.000 1.050 61 L CA -0.185 54.721 54.840 0.110 0.000 0.956 61 L CB 2.038 44.234 42.059 0.228 0.000 1.576 61 L HN 0.922 nan 8.230 nan 0.000 0.521 62 M N -0.602 119.125 119.600 0.212 0.000 1.425 62 M HA 0.177 4.657 4.480 -0.000 0.000 0.168 62 M C -0.241 176.172 176.300 0.188 0.000 1.303 62 M CA 0.608 56.042 55.300 0.224 0.000 0.640 62 M CB -0.099 32.657 32.600 0.259 0.000 1.660 62 M HN 0.544 nan 8.290 nan 0.000 0.639 63 N N -0.262 118.551 118.700 0.187 0.000 2.778 63 N HA -0.128 4.612 4.740 -0.000 0.000 0.249 63 N C -0.640 174.955 175.510 0.141 0.000 1.069 63 N CA 0.767 53.928 53.050 0.184 0.000 0.831 63 N CB -1.545 37.059 38.487 0.194 0.000 1.142 63 N HN 0.274 nan 8.380 nan 0.000 0.573 64 V N 0.785 120.761 119.914 0.104 0.000 3.209 64 V HA -0.090 4.030 4.120 -0.000 0.000 0.305 64 V C 1.229 177.254 176.094 -0.114 0.000 1.127 64 V CA 0.671 62.955 62.300 -0.026 0.000 1.235 64 V CB 1.064 32.905 31.823 0.030 0.000 0.987 64 V HN 0.215 nan 8.190 nan 0.000 0.499 65 E N 2.242 122.211 120.200 -0.386 0.000 3.170 65 E HA 0.522 4.872 4.350 -0.000 0.000 0.212 65 E C -0.420 176.032 176.600 -0.247 0.000 1.143 65 E CA -0.257 55.844 56.400 -0.499 0.000 1.139 65 E CB 0.794 29.894 29.700 -1.000 0.000 1.346 65 E HN 0.789 nan 8.360 nan 0.000 0.432 66 A N 2.982 125.781 122.820 -0.036 0.000 2.350 66 A HA 0.735 5.055 4.320 -0.000 0.000 0.318 66 A C -2.596 175.062 177.584 0.123 0.000 1.132 66 A CA -1.630 50.419 52.037 0.020 0.000 0.811 66 A CB 1.088 20.099 19.000 0.019 0.000 1.313 66 A HN 0.274 nan 8.150 nan 0.000 0.454 67 P HA 0.021 nan 4.420 nan 0.000 0.271 67 P C 0.362 177.736 177.300 0.123 0.000 1.216 67 P CA 0.068 63.232 63.100 0.108 0.000 0.776 67 P CB 0.750 32.481 31.700 0.052 0.000 0.881 68 Q N 2.256 122.162 119.800 0.176 0.000 2.118 68 Q HA -0.302 4.038 4.340 -0.000 0.000 0.211 68 Q C 1.740 177.718 176.000 -0.037 0.000 0.998 68 Q CA 1.573 57.422 55.803 0.076 0.000 0.872 68 Q CB -0.784 28.026 28.738 0.119 0.000 0.925 68 Q HN 0.504 nan 8.270 nan 0.000 0.414 69 E N 1.141 121.336 120.200 -0.008 0.000 2.055 69 E HA -0.271 4.079 4.350 -0.000 0.000 0.209 69 E C 2.194 178.756 176.600 -0.064 0.000 1.036 69 E CA 2.782 59.163 56.400 -0.032 0.000 0.849 69 E CB -0.228 29.463 29.700 -0.014 0.000 0.767 69 E HN 0.445 nan 8.360 nan 0.000 0.461 70 V N 0.725 120.605 119.914 -0.056 0.000 2.255 70 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 70 V C 2.819 178.831 176.094 -0.137 0.000 1.051 70 V CA 2.250 64.502 62.300 -0.080 0.000 1.018 70 V CB -1.463 30.329 31.823 -0.053 0.000 0.641 70 V HN 0.514 nan 8.190 nan 0.000 0.445 71 I N 0.363 120.838 120.570 -0.157 0.000 2.423 71 I HA -0.238 3.932 4.170 -0.000 0.000 0.254 71 I C 2.120 178.074 176.117 -0.271 0.000 1.151 71 I CA 2.591 63.742 61.300 -0.247 0.000 1.421 71 I CB -0.799 36.962 38.000 -0.399 0.000 1.079 71 I HN 0.422 nan 8.210 nan 0.000 0.431 72 D N 1.250 121.520 120.400 -0.217 0.000 2.097 72 D HA -0.213 4.427 4.640 -0.000 0.000 0.197 72 D C 2.143 178.334 176.300 -0.180 0.000 0.984 72 D CA 1.495 55.388 54.000 -0.179 0.000 0.826 72 D CB 0.013 40.741 40.800 -0.121 0.000 0.973 72 D HN 0.424 nan 8.370 nan 0.000 0.460 73 E N 0.065 120.166 120.200 -0.165 0.000 2.114 73 E HA -0.220 4.130 4.350 -0.000 0.000 0.199 73 E C 2.234 178.678 176.600 -0.261 0.000 1.008 73 E CA 0.700 57.003 56.400 -0.161 0.000 0.810 73 E CB -0.429 29.190 29.700 -0.134 0.000 0.739 73 E HN 0.366 nan 8.360 nan 0.000 0.456 74 L N 1.459 122.457 121.223 -0.376 0.000 2.072 74 L HA -0.087 4.253 4.340 -0.000 0.000 0.205 74 L C 2.052 178.425 176.870 -0.828 0.000 1.079 74 L CA 1.590 56.006 54.840 -0.705 0.000 0.752 74 L CB -0.241 41.363 42.059 -0.757 0.000 0.906 74 L HN -0.027 nan 8.230 nan 0.000 0.436 75 E N -0.852 119.092 120.200 -0.427 0.000 2.171 75 E HA -0.253 4.097 4.350 -0.000 0.000 0.197 75 E C 1.934 178.449 176.600 -0.142 0.000 0.997 75 E CA 1.859 58.155 56.400 -0.173 0.000 0.810 75 E CB -0.215 29.413 29.700 -0.119 0.000 0.738 75 E HN 0.765 nan 8.360 nan 0.000 0.467 76 T N -1.745 112.691 114.554 -0.197 0.000 2.894 76 T HA -0.098 4.252 4.350 -0.000 0.000 0.258 76 T C 2.203 176.818 174.700 -0.143 0.000 1.043 76 T CA 1.326 63.342 62.100 -0.140 0.000 1.141 76 T CB -0.693 68.137 68.868 -0.063 0.000 0.873 76 T HN 0.175 nan 8.240 nan 0.000 0.449 77 T N 0.447 114.883 114.554 -0.196 0.000 2.778 77 T HA -0.090 4.260 4.350 -0.000 0.000 0.269 77 T C 1.674 176.320 174.700 -0.090 0.000 1.050 77 T CA 1.067 63.092 62.100 -0.124 0.000 1.137 77 T CB -1.309 67.403 68.868 -0.261 0.000 0.860 77 T HN 0.465 nan 8.240 nan 0.000 0.468 78 F N 1.640 121.497 119.950 -0.156 0.000 2.236 78 F HA -0.084 4.443 4.527 -0.000 0.000 0.302 78 F C 2.930 178.658 175.800 -0.121 0.000 1.073 78 F CA 0.389 58.298 58.000 -0.151 0.000 1.336 78 F CB -0.156 38.730 39.000 -0.191 0.000 1.040 78 F HN 0.013 nan 8.300 nan 0.000 0.507 79 R N -0.427 120.054 120.500 -0.033 0.000 2.119 79 R HA -0.040 4.300 4.340 -0.000 0.000 0.222 79 R C 0.706 176.842 176.300 -0.273 0.000 1.088 79 R CA 0.770 56.732 56.100 -0.229 0.000 0.984 79 R CB -0.741 29.281 30.300 -0.463 0.000 0.884 79 R HN 0.213 nan 8.270 nan 0.000 0.447 80 F N 0.899 120.863 119.950 0.024 0.000 2.986 80 F HA 0.264 4.791 4.527 0.000 0.000 0.297 80 F C 0.630 176.446 175.800 0.026 0.000 1.210 80 F CA -0.762 57.245 58.000 0.013 0.000 1.346 80 F CB -0.232 38.762 39.000 -0.011 0.000 1.007 80 F HN -0.147 nan 8.300 nan 0.000 0.512 81 N N 0.785 119.592 118.700 0.178 0.000 2.733 81 N HA 0.034 4.774 4.740 -0.000 0.000 0.271 81 N C 0.439 176.019 175.510 0.118 0.000 1.720 81 N CA 0.063 53.204 53.050 0.152 0.000 0.803 81 N CB 0.225 38.824 38.487 0.186 0.000 1.208 81 N HN 0.062 nan 8.380 nan 0.000 0.498 82 D N 1.197 121.655 120.400 0.096 0.000 2.360 82 D HA -0.268 4.372 4.640 -0.000 0.000 0.192 82 D C 1.768 178.101 176.300 0.054 0.000 1.025 82 D CA 1.802 55.840 54.000 0.063 0.000 0.903 82 D CB -0.134 40.691 40.800 0.041 0.000 0.900 82 D HN 0.610 nan 8.370 nan 0.000 0.452 83 A N 0.419 123.274 122.820 0.059 0.000 1.917 83 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 83 A C 1.503 179.153 177.584 0.110 0.000 1.182 83 A CA 1.213 53.286 52.037 0.060 0.000 0.633 83 A CB -0.508 18.532 19.000 0.067 0.000 0.819 83 A HN 0.226 nan 8.150 nan 0.000 0.448 84 V N -0.059 119.932 119.914 0.130 0.000 2.785 84 V HA 0.413 4.533 4.120 -0.000 0.000 0.300 84 V C 0.584 176.721 176.094 0.072 0.000 1.062 84 V CA -0.362 62.014 62.300 0.127 0.000 1.029 84 V CB 1.040 32.972 31.823 0.183 0.000 1.024 84 V HN 0.424 nan 8.190 nan 0.000 0.477 85 I N 3.776 124.357 120.570 0.018 0.000 5.919 85 I HA 0.457 4.627 4.170 -0.000 0.000 0.200 85 I C 0.816 176.904 176.117 -0.048 0.000 0.707 85 I CA -0.946 60.349 61.300 -0.009 0.000 2.435 85 I CB -0.134 37.844 38.000 -0.037 0.000 1.363 85 I HN 0.413 nan 8.210 nan 0.000 0.496 86 R N 1.667 122.120 120.500 -0.077 0.000 2.679 86 R HA 0.197 4.537 4.340 -0.000 0.000 0.268 86 R C -0.543 175.680 176.300 -0.129 0.000 1.044 86 R CA 0.419 56.473 56.100 -0.077 0.000 1.105 86 R CB 0.724 30.993 30.300 -0.052 0.000 0.989 86 R HN 0.562 nan 8.270 nan 0.000 0.447 87 S N 2.689 118.318 115.700 -0.117 0.000 2.595 87 S HA 0.702 5.172 4.470 -0.000 0.000 0.281 87 S C -1.023 173.513 174.600 -0.107 0.000 1.117 87 S CA -0.813 57.280 58.200 -0.178 0.000 0.873 87 S CB 1.474 64.513 63.200 -0.268 0.000 1.108 87 S HN 0.628 nan 8.310 nan 0.000 0.477 88 M N 3.106 122.644 119.600 -0.104 0.000 2.644 88 M HA 0.748 5.228 4.480 -0.000 0.000 0.273 88 M C -2.223 174.074 176.300 -0.005 0.000 1.253 88 M CA -0.601 54.676 55.300 -0.038 0.000 0.852 88 M CB 2.039 34.624 32.600 -0.024 0.000 1.708 88 M HN 0.706 nan 8.290 nan 0.000 0.471 89 V N 3.416 123.350 119.914 0.033 0.000 2.851 89 V HA 0.474 4.594 4.120 -0.000 0.000 0.290 89 V C -1.778 174.387 176.094 0.119 0.000 1.330 89 V CA -0.370 61.979 62.300 0.081 0.000 0.944 89 V CB 2.248 34.110 31.823 0.064 0.000 1.090 89 V HN 1.070 nan 8.190 nan 0.000 0.436 90 M N 5.228 124.923 119.600 0.160 0.000 2.623 90 M HA 0.721 5.201 4.480 -0.000 0.000 0.251 90 M C 0.446 176.896 176.300 0.250 0.000 1.009 90 M CA -0.529 54.865 55.300 0.158 0.000 1.155 90 M CB 1.335 33.994 32.600 0.098 0.000 1.428 90 M HN 0.840 nan 8.290 nan 0.000 0.640 91 R N -1.424 119.146 120.500 0.118 0.000 2.936 91 R HA 0.596 4.936 4.340 -0.000 0.000 0.218 91 R C 0.541 176.775 176.300 -0.111 0.000 1.528 91 R CA -0.624 55.458 56.100 -0.030 0.000 1.005 91 R CB -0.617 29.657 30.300 -0.045 0.000 2.099 91 R HN 0.489 nan 8.270 nan 0.000 0.527 92 T N 0.385 114.817 114.554 -0.203 0.000 2.504 92 T HA -0.041 4.309 4.350 -0.000 0.000 0.243 92 T C 0.016 174.606 174.700 -0.182 0.000 1.206 92 T CA 1.446 63.409 62.100 -0.228 0.000 1.356 92 T CB -0.519 68.131 68.868 -0.363 0.000 0.910 92 T HN 0.647 nan 8.240 nan 0.000 0.393 93 K N 0.237 120.505 120.400 -0.219 0.000 3.339 93 K HA -0.165 4.155 4.320 -0.000 0.000 0.299 93 K C -0.529 175.988 176.600 -0.139 0.000 1.270 93 K CA 0.554 56.723 56.287 -0.196 0.000 0.875 93 K CB -2.138 30.307 32.500 -0.092 0.000 1.298 93 K HN 0.817 nan 8.250 nan 0.000 0.485 94 H N -2.107 116.796 119.070 -0.278 0.000 4.445 94 H HA -0.069 4.487 4.556 -0.000 0.000 0.289 94 H C 0.228 175.511 175.328 -0.075 0.000 0.656 94 H CA -0.179 55.729 56.048 -0.232 0.000 0.800 94 H CB -0.289 29.416 29.762 -0.096 0.000 1.122 94 H HN 0.474 nan 8.280 nan 0.000 0.319 95 A N 4.317 127.270 122.820 0.220 0.000 2.500 95 A HA 0.176 4.496 4.320 -0.000 0.000 0.286 95 A C 0.769 178.486 177.584 0.223 0.000 1.170 95 A CA 0.563 52.882 52.037 0.470 0.000 0.951 95 A CB -0.519 18.704 19.000 0.371 0.000 0.965 95 A HN 0.406 nan 8.150 nan 0.000 0.551 96 V N 3.368 123.413 119.914 0.219 0.000 2.715 96 V HA 0.488 4.608 4.120 -0.000 0.000 0.299 96 V C 0.755 176.937 176.094 0.147 0.000 1.054 96 V CA 0.260 62.648 62.300 0.148 0.000 1.077 96 V CB 1.131 33.035 31.823 0.136 0.000 0.972 96 V HN 0.866 nan 8.190 nan 0.000 0.484 97 T N 4.338 118.953 114.554 0.102 0.000 3.097 97 T HA 0.520 4.870 4.350 -0.000 0.000 0.332 97 T C -0.689 174.052 174.700 0.068 0.000 1.269 97 T CA -0.292 61.863 62.100 0.093 0.000 1.076 97 T CB 1.652 70.557 68.868 0.062 0.000 1.209 97 T HN 1.169 nan 8.240 nan 0.000 0.474 98 E N 2.215 122.457 120.200 0.070 0.000 8.976 98 E HA 0.077 4.427 4.350 -0.000 0.000 0.525 98 E C -0.070 176.557 176.600 0.045 0.000 1.411 98 E CA 0.813 57.242 56.400 0.047 0.000 2.514 98 E CB -1.188 28.530 29.700 0.030 0.000 1.008 98 E HN 2.330 nan 8.360 nan 0.000 0.264 99 A N 0.295 123.127 122.820 0.019 0.000 6.343 99 A HA 0.067 4.387 4.320 -0.000 0.000 0.266 99 A C 0.790 178.382 177.584 0.014 0.000 2.062 99 A CA 3.223 55.263 52.037 0.004 0.000 0.719 99 A CB -2.163 16.846 19.000 0.015 0.000 1.093 99 A HN 2.523 nan 8.150 nan 0.000 0.380 100 S N 0.000 115.704 115.700 0.006 0.000 2.498 100 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 100 S CA 0.000 58.225 58.200 0.042 0.000 1.107 100 S CB 0.000 63.310 63.200 0.184 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517