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 2qbh_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 0.000 176.347 176.300 0.078 0.000 1.140 1 M CA 0.000 55.331 55.300 0.051 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 R N 0.565 121.109 120.500 0.074 0.000 2.649 2 R HA 0.450 4.791 4.340 0.000 0.000 0.270 2 R C -0.800 175.464 176.300 -0.059 0.000 1.105 2 R CA -0.091 56.028 56.100 0.032 0.000 1.193 2 R CB 0.701 30.913 30.300 -0.147 0.000 1.120 2 R HN 0.642 nan 8.270 nan 0.000 0.561 3 H N 0.277 119.079 119.070 -0.448 0.000 2.651 3 H HA 0.337 4.893 4.556 0.000 0.000 0.353 3 H C -1.163 173.754 175.328 -0.685 0.000 1.178 3 H CA -0.821 55.017 56.048 -0.349 0.000 1.224 3 H CB 1.581 31.287 29.762 -0.094 0.000 1.702 3 H HN 0.447 nan 8.280 nan 0.000 0.550 4 Y N -0.047 120.355 120.300 0.170 0.000 2.323 4 Y HA 0.046 4.596 4.550 0.000 0.000 0.322 4 Y C -0.174 175.793 175.900 0.111 0.000 1.133 4 Y CA -0.805 57.362 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 4.279 124.616 120.200 0.228 0.000 1.852 5 E HA 0.260 4.611 4.350 0.000 0.000 0.276 5 E C -0.555 176.139 176.600 0.157 0.000 1.163 5 E CA -0.523 55.982 56.400 0.175 0.000 1.117 5 E CB 0.029 29.808 29.700 0.131 0.000 1.124 5 E HN 0.590 nan 8.360 nan 0.000 0.458 6 I N 2.733 123.411 120.570 0.180 0.000 2.529 6 I HA 0.216 4.386 4.170 0.000 0.000 0.284 6 I C -1.040 175.156 176.117 0.132 0.000 1.082 6 I CA -0.262 61.131 61.300 0.155 0.000 1.406 6 I CB 1.606 39.724 38.000 0.196 0.000 1.405 6 I HN 0.168 nan 8.210 nan 0.000 0.548 7 V N 9.128 129.074 119.914 0.053 0.000 2.439 7 V HA 0.511 4.631 4.120 0.000 0.000 0.277 7 V C -1.278 174.755 176.094 -0.102 0.000 1.008 7 V CA -0.508 61.761 62.300 -0.051 0.000 0.846 7 V CB 0.725 32.465 31.823 -0.139 0.000 1.031 7 V HN 0.693 nan 8.190 nan 0.000 0.441 8 F N 6.419 126.206 119.950 -0.272 0.000 2.411 8 F HA 0.801 5.328 4.527 0.000 0.000 0.352 8 F C -0.203 175.409 175.800 -0.312 0.000 1.123 8 F CA -1.133 56.618 58.000 -0.415 0.000 1.044 8 F CB 1.462 40.012 39.000 -0.749 0.000 1.135 8 F HN 0.499 nan 8.300 nan 0.000 0.461 9 M N 4.439 123.771 119.600 -0.446 0.000 2.157 9 M HA 0.756 5.236 4.480 0.000 0.000 0.354 9 M C -1.536 174.583 176.300 -0.301 0.000 1.170 9 M CA -0.774 54.145 55.300 -0.635 0.000 1.060 9 M CB 1.556 33.420 32.600 -1.228 0.000 1.615 9 M HN 0.445 nan 8.290 nan 0.000 0.460 10 V N 1.722 121.533 119.914 -0.172 0.000 2.732 10 V HA 0.281 4.401 4.120 0.000 0.000 0.310 10 V C 0.479 176.582 176.094 0.015 0.000 1.053 10 V CA -0.787 61.512 62.300 -0.001 0.000 0.957 10 V CB 1.411 33.278 31.823 0.073 0.000 1.018 10 V HN 0.844 nan 8.190 nan 0.000 0.452 11 H N 6.086 125.141 119.070 -0.026 0.000 3.064 11 H HA 0.013 4.569 4.556 0.000 0.000 0.329 11 H C -1.538 173.791 175.328 0.001 0.000 1.020 11 H CA -0.779 55.257 56.048 -0.019 0.000 1.402 11 H CB 1.635 31.392 29.762 -0.009 0.000 1.379 11 H HN 0.389 nan 8.280 nan 0.000 0.594 12 P HA -0.161 nan 4.420 nan 0.000 0.214 12 P C 0.061 177.481 177.300 0.200 0.000 1.163 12 P CA 1.281 64.419 63.100 0.063 0.000 0.883 12 P CB 0.161 31.817 31.700 -0.073 0.000 0.788 13 D N 0.378 121.012 120.400 0.391 0.000 2.982 13 D HA 0.054 4.695 4.640 0.000 0.000 0.238 13 D C 1.098 177.463 176.300 0.109 0.000 1.168 13 D CA 0.514 54.641 54.000 0.213 0.000 0.947 13 D CB -0.363 40.545 40.800 0.180 0.000 1.147 13 D HN 0.160 nan 8.370 nan 0.000 0.450 14 Q N -1.150 118.708 119.800 0.098 0.000 1.778 14 Q HA 0.050 4.390 4.340 0.000 0.000 0.170 14 Q C 1.196 177.185 176.000 -0.019 0.000 0.765 14 Q CA 0.072 55.891 55.803 0.026 0.000 0.842 14 Q CB 0.254 29.012 28.738 0.032 0.000 1.226 14 Q HN 0.114 nan 8.270 nan 0.000 0.387 15 S N 1.778 117.459 115.700 -0.031 0.000 2.428 15 S HA -0.197 4.273 4.470 0.000 0.000 0.240 15 S C 1.526 176.049 174.600 -0.128 0.000 1.036 15 S CA 1.710 59.818 58.200 -0.154 0.000 1.009 15 S CB 0.016 63.198 63.200 -0.031 0.000 0.803 15 S HN 0.416 nan 8.310 nan 0.000 0.486 16 E N 1.502 121.670 120.200 -0.053 0.000 2.204 16 E HA -0.163 4.187 4.350 0.000 0.000 0.195 16 E C 1.673 178.247 176.600 -0.045 0.000 0.990 16 E CA 0.784 57.161 56.400 -0.037 0.000 0.821 16 E CB -0.430 29.259 29.700 -0.018 0.000 0.750 16 E HN 0.614 nan 8.360 nan 0.000 0.477 17 Q N 0.538 120.309 119.800 -0.049 0.000 2.331 17 Q HA 0.011 4.351 4.340 0.000 0.000 0.203 17 Q C 2.331 178.302 176.000 -0.048 0.000 0.944 17 Q CA 0.375 56.156 55.803 -0.037 0.000 0.892 17 Q CB 0.220 28.953 28.738 -0.009 0.000 0.983 17 Q HN 0.108 nan 8.270 nan 0.000 0.482 18 V N 2.502 122.358 119.914 -0.097 0.000 2.233 18 V HA -0.293 3.827 4.120 0.000 0.000 0.252 18 V C -0.610 175.467 176.094 -0.028 0.000 1.063 18 V CA 2.594 64.830 62.300 -0.107 0.000 1.032 18 V CB -1.814 29.780 31.823 -0.381 0.000 0.645 18 V HN 0.391 nan 8.190 nan 0.000 0.446 19 P HA -0.138 nan 4.420 nan 0.000 0.215 19 P C 1.819 179.096 177.300 -0.039 0.000 1.157 19 P CA 2.288 65.383 63.100 -0.008 0.000 0.863 19 P CB -0.403 31.295 31.700 -0.003 0.000 0.787 20 G N 0.494 109.260 108.800 -0.057 0.000 2.491 20 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 20 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 20 G C 1.731 176.526 174.900 -0.175 0.000 1.180 20 G CA 1.740 46.789 45.100 -0.084 0.000 0.774 20 G HN 0.195 nan 8.290 nan 0.000 0.562 21 M N 0.139 119.602 119.600 -0.228 0.000 2.110 21 M HA -0.092 4.388 4.480 0.000 0.000 0.257 21 M C 2.633 178.411 176.300 -0.871 0.000 1.071 21 M CA 1.635 56.581 55.300 -0.590 0.000 1.096 21 M CB -0.709 31.692 32.600 -0.331 0.000 1.300 21 M HN 0.204 nan 8.290 nan 0.000 0.411 22 I N -0.061 120.315 120.570 -0.324 0.000 2.113 22 I HA -0.372 3.799 4.170 0.000 0.000 0.242 22 I C 2.595 178.661 176.117 -0.084 0.000 1.057 22 I CA 1.934 63.194 61.300 -0.067 0.000 1.314 22 I CB -0.781 37.282 38.000 0.105 0.000 1.022 22 I HN 0.457 nan 8.210 nan 0.000 0.408 23 E N 1.261 121.407 120.200 -0.090 0.000 2.049 23 E HA -0.293 4.057 4.350 0.000 0.000 0.198 23 E C 2.354 178.925 176.600 -0.049 0.000 1.007 23 E CA 1.697 58.070 56.400 -0.045 0.000 0.809 23 E CB 0.026 29.701 29.700 -0.042 0.000 0.749 23 E HN 0.378 nan 8.360 nan 0.000 0.450 24 R N -0.533 119.892 120.500 -0.125 0.000 2.081 24 R HA -0.128 4.212 4.340 0.000 0.000 0.235 24 R C 2.389 178.741 176.300 0.086 0.000 1.131 24 R CA 1.973 58.042 56.100 -0.052 0.000 0.960 24 R CB -0.607 29.640 30.300 -0.088 0.000 0.856 24 R HN 0.428 nan 8.270 nan 0.000 0.436 25 Y N 0.305 120.589 120.300 -0.027 0.000 2.114 25 Y HA -0.266 4.285 4.550 0.000 0.000 0.284 25 Y C 2.896 178.791 175.900 -0.009 0.000 1.143 25 Y CA 1.023 59.096 58.100 -0.046 0.000 1.135 25 Y CB -0.705 37.735 38.460 -0.032 0.000 0.980 25 Y HN 0.284 nan 8.280 nan 0.000 0.499 26 T N -1.261 113.406 114.554 0.188 0.000 2.684 26 T HA -0.234 4.117 4.350 0.000 0.000 0.267 26 T C 2.017 176.760 174.700 0.071 0.000 1.036 26 T CA 1.135 63.305 62.100 0.117 0.000 1.148 26 T CB -0.808 68.120 68.868 0.100 0.000 0.863 26 T HN 0.349 nan 8.240 nan 0.000 0.436 27 A N 2.283 125.135 122.820 0.055 0.000 1.858 27 A HA 0.288 4.608 4.320 0.000 0.000 0.216 27 A C 2.916 180.517 177.584 0.028 0.000 1.190 27 A CA 2.261 54.318 52.037 0.033 0.000 0.617 27 A CB -1.571 17.440 19.000 0.020 0.000 0.827 27 A HN 0.817 nan 8.150 nan 0.000 0.443 28 A N -0.096 122.745 122.820 0.035 0.000 1.892 28 A HA -0.153 4.167 4.320 0.000 0.000 0.218 28 A C 2.154 179.742 177.584 0.008 0.000 1.188 28 A CA 1.749 53.797 52.037 0.017 0.000 0.631 28 A CB -0.704 18.307 19.000 0.018 0.000 0.822 28 A HN 0.524 nan 8.150 nan 0.000 0.447 29 I N -0.619 119.962 120.570 0.017 0.000 2.113 29 I HA -0.239 3.931 4.170 0.000 0.000 0.238 29 I C 2.687 178.806 176.117 0.004 0.000 1.070 29 I CA 1.878 63.181 61.300 0.006 0.000 1.332 29 I CB -0.854 37.157 38.000 0.018 0.000 1.044 29 I HN 0.279 nan 8.210 nan 0.000 0.402 30 T N 0.591 115.153 114.554 0.013 0.000 2.684 30 T HA -0.173 4.177 4.350 0.000 0.000 0.267 30 T C 1.966 176.670 174.700 0.007 0.000 1.036 30 T CA 1.552 63.658 62.100 0.010 0.000 1.148 30 T CB -1.041 67.838 68.868 0.019 0.000 0.863 30 T HN 0.605 nan 8.240 nan 0.000 0.436 31 G N 1.633 110.438 108.800 0.008 0.000 2.529 31 G HA2 -0.152 3.809 3.960 0.000 0.000 0.219 31 G HA3 -0.152 3.809 3.960 0.000 0.000 0.219 31 G C 1.320 176.221 174.900 0.002 0.000 1.177 31 G CA 0.774 45.877 45.100 0.005 0.000 0.773 31 G HN 0.690 nan 8.290 nan 0.000 0.573 32 A N 0.208 123.027 122.820 -0.001 0.000 2.426 32 A HA 0.397 4.717 4.320 0.000 0.000 0.247 32 A C 0.893 178.477 177.584 -0.001 0.000 1.389 32 A CA 0.856 52.891 52.037 -0.003 0.000 1.129 32 A CB -0.475 18.521 19.000 -0.008 0.000 0.928 32 A HN 0.408 nan 8.150 nan 0.000 0.557 33 E N -1.814 118.386 120.200 0.001 0.000 2.722 33 E HA -0.203 4.147 4.350 0.000 0.000 0.265 33 E C 0.799 177.396 176.600 -0.005 0.000 1.081 33 E CA 0.937 57.338 56.400 0.002 0.000 0.781 33 E CB -2.192 27.511 29.700 0.004 0.000 1.372 33 E HN 0.847 nan 8.360 nan 0.000 0.423 34 G N 0.646 109.440 108.800 -0.010 0.000 2.529 34 G HA2 0.286 4.246 3.960 0.000 0.000 0.277 34 G HA3 0.286 4.246 3.960 0.000 0.000 0.277 34 G C -0.000 174.873 174.900 -0.045 0.000 1.383 34 G CA 0.298 45.382 45.100 -0.027 0.000 1.050 34 G HN 0.064 nan 8.290 nan 0.000 0.526 35 K N -0.580 119.762 120.400 -0.097 0.000 2.604 35 K HA 0.187 4.507 4.320 0.000 0.000 0.313 35 K C -0.960 175.477 176.600 -0.271 0.000 1.206 35 K CA -0.491 55.716 56.287 -0.133 0.000 1.059 35 K CB 0.670 33.096 32.500 -0.122 0.000 1.363 35 K HN 0.384 nan 8.250 nan 0.000 0.494 36 I N 4.408 124.920 120.570 -0.098 0.000 2.496 36 I HA 0.107 4.277 4.170 0.000 0.000 0.285 36 I C 0.910 177.066 176.117 0.065 0.000 1.080 36 I CA -0.054 61.219 61.300 -0.046 0.000 1.404 36 I CB 0.833 38.864 38.000 0.051 0.000 1.403 36 I HN 0.744 nan 8.210 nan 0.000 0.539 37 H N 4.886 123.987 119.070 0.052 0.000 2.827 37 H HA 0.345 4.901 4.556 0.000 0.000 0.269 37 H C 0.420 175.793 175.328 0.076 0.000 1.031 37 H CA -0.315 55.765 56.048 0.055 0.000 1.202 37 H CB 0.937 30.730 29.762 0.052 0.000 1.511 37 H HN 0.504 nan 8.280 nan 0.000 0.517 38 R N 0.743 121.365 120.500 0.202 0.000 2.712 38 R HA 0.356 4.696 4.340 0.000 0.000 0.272 38 R C -2.537 173.861 176.300 0.163 0.000 1.032 38 R CA -0.772 55.428 56.100 0.167 0.000 0.874 38 R CB 1.826 32.230 30.300 0.173 0.000 1.256 38 R HN -0.019 nan 8.270 nan 0.000 0.468 39 L N 2.427 123.745 121.223 0.159 0.000 2.787 39 L HA 0.381 4.721 4.340 0.000 0.000 0.260 39 L C -1.838 175.135 176.870 0.171 0.000 0.921 39 L CA -0.115 54.828 54.840 0.173 0.000 0.984 39 L CB 2.035 44.187 42.059 0.155 0.000 1.519 39 L HN 0.860 nan 8.230 nan 0.000 0.452 40 E N 2.549 122.883 120.200 0.223 0.000 2.274 40 E HA 0.217 4.567 4.350 0.000 0.000 0.269 40 E C -1.313 175.480 176.600 0.322 0.000 0.891 40 E CA -0.599 55.943 56.400 0.236 0.000 0.784 40 E CB 2.495 32.359 29.700 0.272 0.000 1.225 40 E HN 0.479 nan 8.360 nan 0.000 0.412 41 D N 2.703 123.230 120.400 0.212 0.000 2.558 41 D HA 0.103 4.743 4.640 0.000 0.000 0.221 41 D C 0.040 176.458 176.300 0.196 0.000 1.143 41 D CA -0.320 53.812 54.000 0.219 0.000 1.010 41 D CB 0.202 41.109 40.800 0.178 0.000 1.068 41 D HN 0.435 nan 8.370 nan 0.000 0.511 42 W N 3.378 124.645 121.300 -0.055 0.000 2.359 42 W HA 0.031 4.692 4.660 0.000 0.000 0.275 42 W C 1.743 178.137 176.519 -0.209 0.000 1.217 42 W CA 1.091 58.373 57.345 -0.105 0.000 1.196 42 W CB -0.921 28.489 29.460 -0.084 0.000 1.129 42 W HN 0.536 nan 8.180 nan 0.000 0.566 43 G N 0.095 108.777 108.800 -0.196 0.000 2.907 43 G HA2 -0.357 3.603 3.960 0.000 0.000 0.242 43 G HA3 -0.357 3.603 3.960 0.000 0.000 0.242 43 G C 0.075 174.630 174.900 -0.574 0.000 1.448 43 G CA -0.309 44.321 45.100 -0.784 0.000 0.911 43 G HN 0.243 nan 8.290 nan 0.000 0.553 44 R N 0.054 120.281 120.500 -0.456 0.000 2.538 44 R HA 0.225 4.565 4.340 0.000 0.000 0.273 44 R C 0.853 177.140 176.300 -0.022 0.000 0.967 44 R CA 1.232 57.282 56.100 -0.083 0.000 1.101 44 R CB 0.155 30.471 30.300 0.027 0.000 0.908 44 R HN 0.771 nan 8.270 nan 0.000 0.411 45 R N 2.246 122.778 120.500 0.052 0.000 2.692 45 R HA 0.061 4.401 4.340 0.000 0.000 0.269 45 R C -1.225 175.101 176.300 0.044 0.000 1.030 45 R CA -0.788 55.331 56.100 0.032 0.000 0.882 45 R CB 1.272 31.569 30.300 -0.004 0.000 1.250 45 R HN 0.599 nan 8.270 nan 0.000 0.465 46 Q N 1.578 121.384 119.800 0.011 0.000 2.651 46 Q HA 0.291 4.632 4.340 0.000 0.000 0.224 46 Q C -1.074 174.932 176.000 0.009 0.000 1.094 46 Q CA 0.558 56.370 55.803 0.016 0.000 1.018 46 Q CB 0.523 29.263 28.738 0.004 0.000 1.292 46 Q HN 0.529 nan 8.270 nan 0.000 0.588 47 L N 1.413 122.637 121.223 0.003 0.000 2.436 47 L HA 0.557 4.897 4.340 0.000 0.000 0.268 47 L C 0.377 177.204 176.870 -0.072 0.000 0.974 47 L CA -0.527 54.280 54.840 -0.055 0.000 0.826 47 L CB 1.895 43.910 42.059 -0.074 0.000 1.291 47 L HN 0.858 nan 8.230 nan 0.000 0.406 48 A N 3.245 126.003 122.820 -0.103 0.000 1.841 48 A HA -0.111 4.209 4.320 0.000 0.000 0.216 48 A C 0.396 178.012 177.584 0.053 0.000 1.199 48 A CA 1.620 53.658 52.037 0.002 0.000 0.621 48 A CB -0.418 18.642 19.000 0.101 0.000 0.835 48 A HN 0.668 nan 8.150 nan 0.000 0.445 49 Y N -2.288 118.024 120.300 0.020 0.000 2.446 49 Y HA 0.651 5.201 4.550 0.000 0.000 0.338 49 Y C -2.762 173.160 175.900 0.036 0.000 1.055 49 Y CA -3.864 54.244 58.100 0.013 0.000 1.101 49 Y CB 0.508 38.974 38.460 0.011 0.000 1.221 49 Y HN -0.005 nan 8.280 nan 0.000 0.460 50 P HA 0.079 nan 4.420 nan 0.000 0.252 50 P C -0.174 177.211 177.300 0.142 0.000 1.694 50 P CA 0.249 63.425 63.100 0.126 0.000 1.163 50 P CB -0.046 31.748 31.700 0.156 0.000 1.934 51 I N 2.559 123.160 120.570 0.051 0.000 2.725 51 I HA -0.092 4.078 4.170 0.000 0.000 0.296 51 I C 0.435 176.593 176.117 0.069 0.000 1.155 51 I CA 0.460 61.833 61.300 0.122 0.000 1.450 51 I CB -1.033 36.977 38.000 0.016 0.000 1.478 51 I HN 0.275 nan 8.210 nan 0.000 0.642 52 N N 6.031 124.788 118.700 0.094 0.000 2.681 52 N HA -0.250 4.490 4.740 0.000 0.000 0.259 52 N C -0.467 175.075 175.510 0.053 0.000 1.066 52 N CA 1.232 54.323 53.050 0.068 0.000 0.717 52 N CB -0.428 38.094 38.487 0.059 0.000 0.885 52 N HN 0.738 nan 8.380 nan 0.000 0.547 53 K N -1.092 119.351 120.400 0.071 0.000 1.016 53 K HA -0.175 4.145 4.320 0.000 0.000 0.786 53 K C 0.005 176.595 176.600 -0.017 0.000 1.947 53 K CA 0.696 57.019 56.287 0.059 0.000 1.330 53 K CB -1.133 31.391 32.500 0.040 0.000 2.468 53 K HN 0.838 nan 8.250 nan 0.000 0.366 54 L N 0.904 122.037 121.223 -0.150 0.000 3.177 54 L HA -0.165 4.175 4.340 0.000 0.000 0.640 54 L C 1.097 177.860 176.870 -0.179 0.000 1.018 54 L CA 0.950 55.615 54.840 -0.292 0.000 1.288 54 L CB -1.773 40.087 42.059 -0.330 0.000 1.594 54 L HN 0.789 nan 8.230 nan 0.000 0.796 55 H N 1.732 120.768 119.070 -0.055 0.000 2.689 55 H HA 0.291 4.848 4.556 0.000 0.000 0.290 55 H C 0.566 175.865 175.328 -0.049 0.000 1.089 55 H CA 0.220 56.238 56.048 -0.050 0.000 1.194 55 H CB 0.171 29.917 29.762 -0.027 0.000 1.289 55 H HN 0.472 nan 8.280 nan 0.000 0.616 56 K N 0.476 120.855 120.400 -0.035 0.000 2.565 56 K HA 0.672 4.992 4.320 0.000 0.000 0.251 56 K C -1.158 175.411 176.600 -0.052 0.000 0.956 56 K CA -0.503 55.773 56.287 -0.017 0.000 0.809 56 K CB 2.844 35.331 32.500 -0.022 0.000 1.267 56 K HN 0.172 nan 8.250 nan 0.000 0.438 57 A N 1.918 124.757 122.820 0.031 0.000 2.435 57 A HA 0.458 4.778 4.320 0.000 0.000 0.304 57 A C -1.696 175.928 177.584 0.067 0.000 1.064 57 A CA -0.650 51.362 52.037 -0.040 0.000 0.727 57 A CB 0.894 19.770 19.000 -0.206 0.000 1.284 57 A HN 0.847 nan 8.150 nan 0.000 0.415 58 H N 0.847 119.864 119.070 -0.089 0.000 2.668 58 H HA 0.536 5.092 4.556 0.000 0.000 0.303 58 H C -1.255 173.972 175.328 -0.168 0.000 1.074 58 H CA 0.673 56.713 56.048 -0.013 0.000 1.406 58 H CB 0.186 29.935 29.762 -0.022 0.000 1.442 58 H HN 0.573 nan 8.280 nan 0.000 0.482 59 Y N 3.184 123.404 120.300 -0.132 0.000 2.453 59 Y HA 0.503 5.053 4.550 0.000 0.000 0.326 59 Y C -0.314 175.455 175.900 -0.219 0.000 1.186 59 Y CA -0.691 57.269 58.100 -0.232 0.000 1.200 59 Y CB 1.485 39.746 38.460 -0.330 0.000 1.247 59 Y HN 0.326 nan 8.280 nan 0.000 0.482 60 V N 2.546 122.266 119.914 -0.324 0.000 3.147 60 V HA 0.431 4.551 4.120 0.000 0.000 0.306 60 V C -1.000 174.955 176.094 -0.231 0.000 1.209 60 V CA -0.903 61.216 62.300 -0.301 0.000 1.023 60 V CB 2.431 33.789 31.823 -0.775 0.000 1.059 60 V HN 0.527 nan 8.190 nan 0.000 0.435 61 L N 0.742 121.986 121.223 0.036 0.000 2.343 61 L HA 0.717 5.057 4.340 0.000 0.000 0.264 61 L C 0.144 177.146 176.870 0.219 0.000 1.050 61 L CA -0.184 54.726 54.840 0.117 0.000 0.956 61 L CB 2.040 44.240 42.059 0.235 0.000 1.576 61 L HN 0.921 nan 8.230 nan 0.000 0.521 62 M N -0.576 119.152 119.600 0.213 0.000 1.425 62 M HA 0.178 4.659 4.480 0.000 0.000 0.168 62 M C -0.230 176.182 176.300 0.188 0.000 1.303 62 M CA 0.613 56.048 55.300 0.224 0.000 0.640 62 M CB -0.101 32.654 32.600 0.258 0.000 1.660 62 M HN 0.546 nan 8.290 nan 0.000 0.639 63 N N -0.228 118.584 118.700 0.186 0.000 2.778 63 N HA -0.129 4.612 4.740 0.000 0.000 0.249 63 N C -0.644 174.950 175.510 0.141 0.000 1.069 63 N CA 0.763 53.924 53.050 0.184 0.000 0.831 63 N CB -1.516 37.088 38.487 0.194 0.000 1.142 63 N HN 0.273 nan 8.380 nan 0.000 0.573 64 V N 0.768 120.744 119.914 0.103 0.000 3.209 64 V HA -0.086 4.035 4.120 0.000 0.000 0.305 64 V C 1.214 177.240 176.094 -0.114 0.000 1.127 64 V CA 0.646 62.930 62.300 -0.026 0.000 1.235 64 V CB 1.095 32.935 31.823 0.029 0.000 0.987 64 V HN 0.212 nan 8.190 nan 0.000 0.499 65 E N 2.276 122.246 120.200 -0.384 0.000 3.170 65 E HA 0.528 4.878 4.350 0.000 0.000 0.212 65 E C -0.446 176.010 176.600 -0.240 0.000 1.143 65 E CA -0.261 55.844 56.400 -0.491 0.000 1.139 65 E CB 0.802 29.909 29.700 -0.990 0.000 1.346 65 E HN 0.788 nan 8.360 nan 0.000 0.432 66 A N 3.139 125.940 122.820 -0.031 0.000 2.350 66 A HA 0.738 5.058 4.320 0.000 0.000 0.318 66 A C -2.606 175.053 177.584 0.125 0.000 1.132 66 A CA -1.631 50.420 52.037 0.023 0.000 0.811 66 A CB 1.134 20.146 19.000 0.021 0.000 1.313 66 A HN 0.286 nan 8.150 nan 0.000 0.454 67 P HA 0.021 nan 4.420 nan 0.000 0.271 67 P C 0.374 177.749 177.300 0.124 0.000 1.216 67 P CA 0.069 63.235 63.100 0.109 0.000 0.776 67 P CB 0.752 32.484 31.700 0.053 0.000 0.881 68 Q N 2.257 122.162 119.800 0.175 0.000 2.118 68 Q HA -0.303 4.038 4.340 0.000 0.000 0.211 68 Q C 1.736 177.715 176.000 -0.035 0.000 0.998 68 Q CA 1.574 57.423 55.803 0.077 0.000 0.872 68 Q CB -0.781 28.027 28.738 0.118 0.000 0.925 68 Q HN 0.505 nan 8.270 nan 0.000 0.414 69 E N 1.132 121.328 120.200 -0.007 0.000 2.055 69 E HA -0.274 4.077 4.350 0.000 0.000 0.209 69 E C 2.193 178.755 176.600 -0.063 0.000 1.036 69 E CA 2.798 59.180 56.400 -0.031 0.000 0.849 69 E CB -0.235 29.457 29.700 -0.013 0.000 0.767 69 E HN 0.443 nan 8.360 nan 0.000 0.461 70 V N 0.744 120.625 119.914 -0.055 0.000 2.255 70 V HA -0.276 3.844 4.120 0.000 0.000 0.247 70 V C 2.826 178.838 176.094 -0.136 0.000 1.051 70 V CA 2.286 64.538 62.300 -0.079 0.000 1.018 70 V CB -1.485 30.306 31.823 -0.052 0.000 0.641 70 V HN 0.519 nan 8.190 nan 0.000 0.445 71 I N 0.436 120.913 120.570 -0.155 0.000 2.315 71 I HA -0.254 3.917 4.170 0.000 0.000 0.251 71 I C 2.128 178.084 176.117 -0.269 0.000 1.125 71 I CA 2.626 63.779 61.300 -0.244 0.000 1.392 71 I CB -0.818 36.947 38.000 -0.391 0.000 1.065 71 I HN 0.432 nan 8.210 nan 0.000 0.424 72 D N 1.221 121.492 120.400 -0.215 0.000 2.097 72 D HA -0.214 4.426 4.640 0.000 0.000 0.197 72 D C 2.141 178.333 176.300 -0.180 0.000 0.984 72 D CA 1.501 55.394 54.000 -0.178 0.000 0.826 72 D CB 0.010 40.738 40.800 -0.120 0.000 0.973 72 D HN 0.431 nan 8.370 nan 0.000 0.460 73 E N 0.061 120.162 120.200 -0.166 0.000 2.114 73 E HA -0.217 4.133 4.350 0.000 0.000 0.199 73 E C 2.230 178.672 176.600 -0.263 0.000 1.008 73 E CA 0.688 56.991 56.400 -0.162 0.000 0.810 73 E CB -0.432 29.187 29.700 -0.134 0.000 0.739 73 E HN 0.364 nan 8.360 nan 0.000 0.456 74 L N 1.472 122.468 121.223 -0.378 0.000 2.072 74 L HA -0.088 4.252 4.340 0.000 0.000 0.205 74 L C 2.057 178.429 176.870 -0.830 0.000 1.079 74 L CA 1.594 56.008 54.840 -0.710 0.000 0.752 74 L CB -0.256 41.346 42.059 -0.762 0.000 0.906 74 L HN -0.022 nan 8.230 nan 0.000 0.436 75 E N -0.860 119.084 120.200 -0.427 0.000 2.171 75 E HA -0.260 4.091 4.350 0.000 0.000 0.197 75 E C 1.943 178.456 176.600 -0.146 0.000 0.997 75 E CA 1.905 58.201 56.400 -0.174 0.000 0.810 75 E CB -0.224 29.404 29.700 -0.121 0.000 0.738 75 E HN 0.763 nan 8.360 nan 0.000 0.467 76 T N -1.675 112.759 114.554 -0.200 0.000 2.894 76 T HA -0.103 4.247 4.350 0.000 0.000 0.258 76 T C 2.207 176.814 174.700 -0.155 0.000 1.043 76 T CA 1.380 63.391 62.100 -0.148 0.000 1.141 76 T CB -0.728 68.097 68.868 -0.070 0.000 0.873 76 T HN 0.182 nan 8.240 nan 0.000 0.449 77 T N 0.529 114.961 114.554 -0.203 0.000 2.737 77 T HA -0.110 4.240 4.350 0.000 0.000 0.269 77 T C 1.677 176.320 174.700 -0.095 0.000 1.040 77 T CA 1.153 63.175 62.100 -0.131 0.000 1.142 77 T CB -1.344 67.364 68.868 -0.268 0.000 0.861 77 T HN 0.467 nan 8.240 nan 0.000 0.456 78 F N 1.654 121.509 119.950 -0.158 0.000 2.236 78 F HA -0.094 4.433 4.527 0.000 0.000 0.302 78 F C 2.934 178.661 175.800 -0.122 0.000 1.073 78 F CA 0.416 58.326 58.000 -0.150 0.000 1.336 78 F CB -0.172 38.714 39.000 -0.189 0.000 1.040 78 F HN 0.014 nan 8.300 nan 0.000 0.507 79 R N -0.427 120.050 120.500 -0.038 0.000 2.119 79 R HA -0.040 4.300 4.340 0.000 0.000 0.222 79 R C 0.708 176.843 176.300 -0.276 0.000 1.088 79 R CA 0.772 56.731 56.100 -0.234 0.000 0.984 79 R CB -0.740 29.276 30.300 -0.473 0.000 0.884 79 R HN 0.212 nan 8.270 nan 0.000 0.447 80 F N 0.863 120.827 119.950 0.024 0.000 2.986 80 F HA 0.268 4.795 4.527 0.000 0.000 0.297 80 F C 0.613 176.429 175.800 0.027 0.000 1.210 80 F CA -0.789 57.219 58.000 0.013 0.000 1.346 80 F CB -0.231 38.763 39.000 -0.011 0.000 1.007 80 F HN -0.149 nan 8.300 nan 0.000 0.512 81 N N 0.803 119.611 118.700 0.179 0.000 2.733 81 N HA 0.035 4.776 4.740 0.000 0.000 0.271 81 N C 0.416 175.997 175.510 0.119 0.000 1.720 81 N CA 0.066 53.207 53.050 0.153 0.000 0.803 81 N CB 0.249 38.848 38.487 0.187 0.000 1.208 81 N HN 0.062 nan 8.380 nan 0.000 0.498 82 D N 1.224 121.682 120.400 0.097 0.000 2.360 82 D HA -0.262 4.378 4.640 0.000 0.000 0.192 82 D C 1.776 178.109 176.300 0.055 0.000 1.025 82 D CA 1.785 55.823 54.000 0.064 0.000 0.903 82 D CB -0.100 40.725 40.800 0.041 0.000 0.900 82 D HN 0.614 nan 8.370 nan 0.000 0.452 83 A N 0.396 123.251 122.820 0.060 0.000 1.917 83 A HA -0.124 4.197 4.320 0.000 0.000 0.219 83 A C 1.496 179.146 177.584 0.111 0.000 1.182 83 A CA 1.171 53.244 52.037 0.060 0.000 0.633 83 A CB -0.497 18.543 19.000 0.067 0.000 0.819 83 A HN 0.223 nan 8.150 nan 0.000 0.448 84 V N -0.013 119.980 119.914 0.130 0.000 2.785 84 V HA 0.411 4.531 4.120 0.000 0.000 0.300 84 V C 0.571 176.708 176.094 0.073 0.000 1.062 84 V CA -0.374 62.002 62.300 0.128 0.000 1.029 84 V CB 1.028 32.961 31.823 0.185 0.000 1.024 84 V HN 0.423 nan 8.190 nan 0.000 0.477 85 I N 3.825 124.407 120.570 0.019 0.000 5.919 85 I HA 0.458 4.628 4.170 0.000 0.000 0.200 85 I C 0.814 176.903 176.117 -0.047 0.000 0.707 85 I CA -0.956 60.339 61.300 -0.009 0.000 2.435 85 I CB -0.131 37.846 38.000 -0.037 0.000 1.363 85 I HN 0.413 nan 8.210 nan 0.000 0.496 86 R N 1.670 122.125 120.500 -0.075 0.000 2.623 86 R HA 0.181 4.521 4.340 0.000 0.000 0.271 86 R C -0.534 175.691 176.300 -0.124 0.000 1.043 86 R CA 0.424 56.480 56.100 -0.073 0.000 1.083 86 R CB 0.686 30.957 30.300 -0.048 0.000 0.974 86 R HN 0.556 nan 8.270 nan 0.000 0.436 87 S N 2.709 118.341 115.700 -0.113 0.000 2.599 87 S HA 0.707 5.177 4.470 0.000 0.000 0.287 87 S C -0.999 173.539 174.600 -0.103 0.000 1.105 87 S CA -0.804 57.292 58.200 -0.173 0.000 0.899 87 S CB 1.453 64.501 63.200 -0.253 0.000 1.100 87 S HN 0.626 nan 8.310 nan 0.000 0.482 88 M N 3.053 122.592 119.600 -0.102 0.000 2.644 88 M HA 0.732 5.212 4.480 0.000 0.000 0.273 88 M C -2.225 174.071 176.300 -0.006 0.000 1.253 88 M CA -0.601 54.677 55.300 -0.037 0.000 0.852 88 M CB 2.046 34.631 32.600 -0.024 0.000 1.708 88 M HN 0.678 nan 8.290 nan 0.000 0.471 89 V N 3.485 123.418 119.914 0.032 0.000 2.851 89 V HA 0.474 4.595 4.120 0.000 0.000 0.290 89 V C -1.787 174.377 176.094 0.118 0.000 1.330 89 V CA -0.366 61.982 62.300 0.080 0.000 0.944 89 V CB 2.251 34.111 31.823 0.061 0.000 1.090 89 V HN 1.063 nan 8.190 nan 0.000 0.436 90 M N 5.245 124.941 119.600 0.160 0.000 2.734 90 M HA 0.720 5.201 4.480 0.000 0.000 0.264 90 M C 0.440 176.893 176.300 0.254 0.000 1.080 90 M CA -0.552 54.843 55.300 0.159 0.000 0.981 90 M CB 1.371 34.030 32.600 0.098 0.000 1.514 90 M HN 0.836 nan 8.290 nan 0.000 0.569 91 R N -1.382 119.191 120.500 0.121 0.000 2.936 91 R HA 0.593 4.933 4.340 0.000 0.000 0.218 91 R C 0.535 176.768 176.300 -0.111 0.000 1.528 91 R CA -0.626 55.457 56.100 -0.028 0.000 1.005 91 R CB -0.632 29.642 30.300 -0.044 0.000 2.099 91 R HN 0.496 nan 8.270 nan 0.000 0.527 92 T N 0.369 114.799 114.554 -0.206 0.000 2.504 92 T HA -0.042 4.309 4.350 0.000 0.000 0.243 92 T C 0.019 174.611 174.700 -0.179 0.000 1.206 92 T CA 1.430 63.392 62.100 -0.229 0.000 1.356 92 T CB -0.514 68.130 68.868 -0.374 0.000 0.910 92 T HN 0.648 nan 8.240 nan 0.000 0.393 93 K N 0.240 120.507 120.400 -0.221 0.000 3.339 93 K HA -0.164 4.157 4.320 0.000 0.000 0.299 93 K C -0.543 175.975 176.600 -0.138 0.000 1.270 93 K CA 0.540 56.709 56.287 -0.197 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 -2.113 116.793 119.070 -0.273 0.000 4.445 94 H HA -0.071 4.485 4.556 0.000 0.000 0.289 94 H C 0.235 175.529 175.328 -0.057 0.000 0.656 94 H CA -0.177 55.738 56.048 -0.223 0.000 0.800 94 H CB -0.290 29.417 29.762 -0.092 0.000 1.122 94 H HN 0.475 nan 8.280 nan 0.000 0.319 95 A N 4.328 127.302 122.820 0.256 0.000 2.500 95 A HA 0.174 4.494 4.320 0.000 0.000 0.286 95 A C 0.781 178.501 177.584 0.227 0.000 1.170 95 A CA 0.564 52.894 52.037 0.488 0.000 0.951 95 A CB -0.531 18.691 19.000 0.370 0.000 0.965 95 A HN 0.407 nan 8.150 nan 0.000 0.551 96 V N 3.332 123.380 119.914 0.223 0.000 2.811 96 V HA 0.477 4.597 4.120 0.000 0.000 0.302 96 V C 0.765 176.947 176.094 0.146 0.000 1.063 96 V CA 0.282 62.671 62.300 0.149 0.000 1.088 96 V CB 1.123 33.028 31.823 0.137 0.000 0.982 96 V HN 0.866 nan 8.190 nan 0.000 0.485 97 T N 4.290 118.905 114.554 0.101 0.000 3.097 97 T HA 0.518 4.868 4.350 0.000 0.000 0.332 97 T C -0.672 174.069 174.700 0.067 0.000 1.269 97 T CA -0.286 61.869 62.100 0.091 0.000 1.076 97 T CB 1.665 70.569 68.868 0.059 0.000 1.209 97 T HN 1.169 nan 8.240 nan 0.000 0.474 98 E N 2.191 122.433 120.200 0.069 0.000 8.976 98 E HA 0.067 4.417 4.350 0.000 0.000 0.525 98 E C -0.061 176.566 176.600 0.045 0.000 1.411 98 E CA 0.852 57.280 56.400 0.047 0.000 2.514 98 E CB -1.193 28.524 29.700 0.029 0.000 1.008 98 E HN 2.344 nan 8.360 nan 0.000 0.264 99 A N 0.233 123.064 122.820 0.019 0.000 6.359 99 A HA 0.073 4.393 4.320 0.000 0.000 0.256 99 A C 0.789 178.381 177.584 0.013 0.000 2.122 99 A CA 3.200 55.240 52.037 0.005 0.000 0.707 99 A CB -2.164 16.845 19.000 0.015 0.000 1.048 99 A HN 2.523 nan 8.150 nan 0.000 0.373 100 S N 0.000 115.704 115.700 0.007 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 63.311 63.200 0.185 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517