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 3i1q_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 0.000 176.165 176.300 -0.225 0.000 1.140 1 M CA 0.000 55.229 55.300 -0.119 0.000 0.988 1 M CB 0.000 32.536 32.600 -0.107 0.000 1.302 2 R N 2.021 122.349 120.500 -0.286 0.000 2.608 2 R HA 0.627 4.967 4.340 -0.001 0.000 0.255 2 R C -0.457 175.419 176.300 -0.708 0.000 1.086 2 R CA -0.753 55.094 56.100 -0.420 0.000 1.125 2 R CB 1.062 31.142 30.300 -0.366 0.000 1.193 2 R HN 0.630 nan 8.270 nan 0.000 0.553 3 H N -0.149 118.619 119.070 -0.503 0.000 2.544 3 H HA 0.346 4.902 4.556 -0.000 0.000 0.342 3 H C -0.741 174.188 175.328 -0.665 0.000 1.185 3 H CA -0.180 55.613 56.048 -0.425 0.000 1.264 3 H CB 1.185 30.872 29.762 -0.126 0.000 1.607 3 H HN 0.395 nan 8.280 nan 0.000 0.550 4 Y N -0.846 119.545 120.300 0.152 0.000 2.689 4 Y HA 0.173 4.722 4.550 -0.001 0.000 0.333 4 Y C -0.030 175.918 175.900 0.081 0.000 1.190 4 Y CA -0.990 57.158 58.100 0.080 0.000 1.063 4 Y CB 1.583 40.061 38.460 0.029 0.000 1.294 4 Y HN 0.577 nan 8.280 nan 0.000 0.466 5 E N 1.794 122.141 120.200 0.244 0.000 3.108 5 E HA 0.441 4.791 4.350 -0.001 0.000 0.228 5 E C -1.589 175.076 176.600 0.107 0.000 1.176 5 E CA -0.104 56.383 56.400 0.144 0.000 0.881 5 E CB 0.134 29.899 29.700 0.108 0.000 1.354 5 E HN 0.531 nan 8.360 nan 0.000 0.400 6 I N 2.090 122.731 120.570 0.117 0.000 2.496 6 I HA 0.152 4.322 4.170 -0.001 0.000 0.285 6 I C 0.222 176.393 176.117 0.090 0.000 1.080 6 I CA -0.478 60.895 61.300 0.122 0.000 1.404 6 I CB 1.427 39.516 38.000 0.149 0.000 1.403 6 I HN 0.180 nan 8.210 nan 0.000 0.539 7 V N 8.175 128.123 119.914 0.056 0.000 2.786 7 V HA 0.246 4.366 4.120 -0.001 0.000 0.326 7 V C -0.009 175.949 176.094 -0.226 0.000 1.185 7 V CA -0.568 61.642 62.300 -0.151 0.000 1.355 7 V CB -0.388 31.272 31.823 -0.272 0.000 1.275 7 V HN 0.608 nan 8.190 nan 0.000 0.611 8 F N 2.472 122.239 119.950 -0.305 0.000 2.521 8 F HA 0.639 5.165 4.527 -0.000 0.000 0.298 8 F C 0.093 175.625 175.800 -0.446 0.000 1.289 8 F CA -0.045 57.699 58.000 -0.426 0.000 1.315 8 F CB 0.375 38.940 39.000 -0.725 0.000 1.257 8 F HN 0.344 nan 8.300 nan 0.000 0.541 9 M N 0.605 119.967 119.600 -0.397 0.000 2.325 9 M HA 0.678 5.158 4.480 -0.001 0.000 0.285 9 M C -2.385 173.849 176.300 -0.109 0.000 1.119 9 M CA -0.833 54.198 55.300 -0.447 0.000 0.959 9 M CB 1.676 33.786 32.600 -0.818 0.000 1.737 9 M HN 0.443 nan 8.290 nan 0.000 0.486 10 V N 1.120 121.044 119.914 0.016 0.000 2.881 10 V HA 0.440 4.559 4.120 -0.001 0.000 0.316 10 V C 0.037 176.234 176.094 0.172 0.000 1.070 10 V CA -0.646 61.721 62.300 0.112 0.000 0.976 10 V CB 1.856 33.756 31.823 0.127 0.000 1.038 10 V HN 0.949 nan 8.190 nan 0.000 0.446 11 H N 5.432 124.536 119.070 0.057 0.000 2.964 11 H HA 0.069 4.624 4.556 -0.001 0.000 0.328 11 H C -1.493 173.872 175.328 0.062 0.000 1.030 11 H CA -1.291 54.788 56.048 0.053 0.000 1.445 11 H CB 1.797 31.577 29.762 0.031 0.000 1.449 11 H HN 0.390 nan 8.280 nan 0.000 0.581 12 P HA -0.188 nan 4.420 nan 0.000 0.218 12 P C 0.836 177.955 177.300 -0.303 0.000 1.146 12 P CA 1.040 63.997 63.100 -0.239 0.000 0.813 12 P CB 0.408 31.973 31.700 -0.226 0.000 0.778 13 D N -0.582 119.463 120.400 -0.592 0.000 2.117 13 D HA -0.111 4.529 4.640 -0.001 0.000 0.198 13 D C 1.788 178.046 176.300 -0.069 0.000 0.982 13 D CA 1.072 54.922 54.000 -0.249 0.000 0.828 13 D CB -0.201 40.529 40.800 -0.117 0.000 0.967 13 D HN 0.140 nan 8.370 nan 0.000 0.464 14 Q N 0.365 120.158 119.800 -0.013 0.000 2.222 14 Q HA 0.051 4.391 4.340 -0.001 0.000 0.206 14 Q C 0.482 176.478 176.000 -0.008 0.000 0.877 14 Q CA -0.062 55.757 55.803 0.026 0.000 0.958 14 Q CB 0.278 29.064 28.738 0.081 0.000 1.075 14 Q HN -0.071 nan 8.270 nan 0.000 0.483 15 S N 0.565 116.246 115.700 -0.032 0.000 3.120 15 S HA -0.011 4.459 4.470 -0.001 0.000 0.259 15 S C 0.288 174.836 174.600 -0.086 0.000 1.191 15 S CA 0.193 58.359 58.200 -0.058 0.000 1.257 15 S CB -0.008 63.228 63.200 0.061 0.000 0.964 15 S HN 0.280 nan 8.310 nan 0.000 0.473 16 E N -0.434 119.725 120.200 -0.068 0.000 2.505 16 E HA 0.183 4.533 4.350 -0.001 0.000 0.212 16 E C 1.386 177.956 176.600 -0.051 0.000 0.825 16 E CA -0.113 56.258 56.400 -0.049 0.000 1.333 16 E CB -0.251 29.437 29.700 -0.021 0.000 1.319 16 E HN 0.219 nan 8.360 nan 0.000 0.658 17 Q N 1.173 120.947 119.800 -0.043 0.000 2.466 17 Q HA 0.053 4.392 4.340 -0.001 0.000 0.210 17 Q C 1.428 177.396 176.000 -0.052 0.000 0.961 17 Q CA 0.164 55.947 55.803 -0.034 0.000 0.953 17 Q CB 0.268 29.001 28.738 -0.007 0.000 1.011 17 Q HN 0.165 nan 8.270 nan 0.000 0.516 18 V N 2.335 122.186 119.914 -0.105 0.000 2.223 18 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 18 V C -0.595 175.464 176.094 -0.059 0.000 1.045 18 V CA 2.456 64.667 62.300 -0.147 0.000 1.004 18 V CB -1.868 29.683 31.823 -0.453 0.000 0.641 18 V HN 0.338 nan 8.190 nan 0.000 0.457 19 P HA -0.116 nan 4.420 nan 0.000 0.221 19 P C 1.324 178.594 177.300 -0.050 0.000 1.145 19 P CA 1.972 65.062 63.100 -0.016 0.000 0.795 19 P CB -0.343 31.357 31.700 -0.001 0.000 0.775 20 G N -1.430 107.333 108.800 -0.063 0.000 3.155 20 G HA2 0.041 4.001 3.960 -0.001 0.000 0.213 20 G HA3 0.041 4.001 3.960 -0.001 0.000 0.213 20 G C 1.138 175.948 174.900 -0.149 0.000 1.196 20 G CA 0.101 45.151 45.100 -0.083 0.000 0.846 20 G HN 0.233 nan 8.290 nan 0.000 0.516 21 M N -1.078 118.391 119.600 -0.217 0.000 2.879 21 M HA 0.274 4.753 4.480 -0.001 0.000 0.241 21 M C 1.970 177.760 176.300 -0.851 0.000 1.523 21 M CA -0.052 54.922 55.300 -0.543 0.000 1.195 21 M CB 0.238 32.644 32.600 -0.323 0.000 1.277 21 M HN 0.109 nan 8.290 nan 0.000 0.557 22 I N 1.469 121.837 120.570 -0.336 0.000 2.113 22 I HA -0.329 3.840 4.170 -0.001 0.000 0.242 22 I C 2.385 178.411 176.117 -0.152 0.000 1.057 22 I CA 1.917 63.154 61.300 -0.105 0.000 1.314 22 I CB -0.698 37.329 38.000 0.045 0.000 1.022 22 I HN 0.322 nan 8.210 nan 0.000 0.408 23 E N 0.890 121.005 120.200 -0.142 0.000 2.086 23 E HA -0.277 4.072 4.350 -0.001 0.000 0.200 23 E C 2.284 178.808 176.600 -0.127 0.000 1.012 23 E CA 1.786 58.126 56.400 -0.100 0.000 0.812 23 E CB -0.180 29.469 29.700 -0.085 0.000 0.743 23 E HN 0.304 nan 8.360 nan 0.000 0.453 24 R N -0.730 119.623 120.500 -0.246 0.000 2.082 24 R HA -0.120 4.220 4.340 -0.001 0.000 0.234 24 R C 2.620 178.883 176.300 -0.060 0.000 1.136 24 R CA 2.175 58.155 56.100 -0.199 0.000 0.935 24 R CB -1.065 29.053 30.300 -0.302 0.000 0.842 24 R HN 0.446 nan 8.270 nan 0.000 0.430 25 Y N 0.085 120.387 120.300 0.002 0.000 2.224 25 Y HA -0.242 4.308 4.550 -0.001 0.000 0.289 25 Y C 2.669 178.568 175.900 -0.001 0.000 1.146 25 Y CA 1.047 59.145 58.100 -0.003 0.000 1.182 25 Y CB -0.664 37.810 38.460 0.023 0.000 0.983 25 Y HN 0.302 nan 8.280 nan 0.000 0.524 26 T N -1.772 112.865 114.554 0.139 0.000 2.770 26 T HA -0.123 4.227 4.350 -0.001 0.000 0.263 26 T C 2.131 176.854 174.700 0.038 0.000 1.039 26 T CA 0.842 62.988 62.100 0.075 0.000 1.142 26 T CB -0.762 68.138 68.868 0.052 0.000 0.868 26 T HN 0.332 nan 8.240 nan 0.000 0.435 27 A N 2.226 125.058 122.820 0.020 0.000 1.948 27 A HA 0.126 4.445 4.320 -0.001 0.000 0.220 27 A C 2.793 180.382 177.584 0.010 0.000 1.177 27 A CA 2.301 54.341 52.037 0.005 0.000 0.636 27 A CB -1.501 17.492 19.000 -0.011 0.000 0.815 27 A HN 0.799 nan 8.150 nan 0.000 0.449 28 A N -0.111 122.724 122.820 0.024 0.000 1.841 28 A HA -0.079 4.241 4.320 -0.001 0.000 0.216 28 A C 2.025 179.613 177.584 0.007 0.000 1.199 28 A CA 1.795 53.841 52.037 0.015 0.000 0.621 28 A CB -0.762 18.253 19.000 0.026 0.000 0.835 28 A HN 0.429 nan 8.150 nan 0.000 0.445 29 I N 0.555 121.134 120.570 0.014 0.000 2.099 29 I HA -0.266 3.904 4.170 -0.001 0.000 0.239 29 I C 2.899 179.013 176.117 -0.005 0.000 1.066 29 I CA 2.326 63.627 61.300 0.002 0.000 1.324 29 I CB -0.917 37.083 38.000 -0.000 0.000 1.037 29 I HN 0.561 nan 8.210 nan 0.000 0.401 30 T N -1.454 113.099 114.554 -0.001 0.000 2.778 30 T HA -0.169 4.181 4.350 -0.001 0.000 0.269 30 T C 2.039 176.738 174.700 -0.002 0.000 1.050 30 T CA 1.341 63.440 62.100 -0.002 0.000 1.137 30 T CB -1.417 67.453 68.868 0.003 0.000 0.860 30 T HN 0.451 nan 8.240 nan 0.000 0.468 31 G N 0.915 109.714 108.800 -0.002 0.000 2.448 31 G HA2 0.258 4.218 3.960 -0.001 0.000 0.218 31 G HA3 0.258 4.218 3.960 -0.001 0.000 0.218 31 G C 1.485 176.381 174.900 -0.007 0.000 1.135 31 G CA 0.349 45.446 45.100 -0.005 0.000 0.784 31 G HN 0.790 nan 8.290 nan 0.000 0.543 32 A N -0.054 122.762 122.820 -0.008 0.000 2.370 32 A HA 0.438 4.758 4.320 -0.001 0.000 0.238 32 A C 0.857 178.435 177.584 -0.009 0.000 1.289 32 A CA 0.526 52.557 52.037 -0.010 0.000 0.885 32 A CB -0.313 18.680 19.000 -0.012 0.000 0.961 32 A HN 0.383 nan 8.150 nan 0.000 0.499 33 E N -1.669 118.527 120.200 -0.006 0.000 2.791 33 E HA -0.187 4.162 4.350 -0.001 0.000 0.271 33 E C 0.754 177.351 176.600 -0.005 0.000 1.044 33 E CA 0.403 56.801 56.400 -0.003 0.000 0.814 33 E CB -1.876 27.823 29.700 -0.002 0.000 1.400 33 E HN 0.748 nan 8.360 nan 0.000 0.423 34 G N 0.965 109.758 108.800 -0.012 0.000 2.531 34 G HA2 0.626 4.586 3.960 -0.001 0.000 0.281 34 G HA3 0.626 4.586 3.960 -0.001 0.000 0.281 34 G C -0.320 174.561 174.900 -0.031 0.000 1.382 34 G CA -0.195 44.890 45.100 -0.025 0.000 1.045 34 G HN 0.082 nan 8.290 nan 0.000 0.533 35 K N -0.612 119.738 120.400 -0.084 0.000 2.578 35 K HA 0.233 4.553 4.320 -0.001 0.000 0.263 35 K C -0.357 175.993 176.600 -0.417 0.000 0.973 35 K CA -0.725 55.481 56.287 -0.133 0.000 0.909 35 K CB 0.806 33.292 32.500 -0.023 0.000 1.326 35 K HN 0.745 nan 8.250 nan 0.000 0.440 36 I N -0.167 120.233 120.570 -0.283 0.000 2.993 36 I HA 0.111 4.281 4.170 -0.001 0.000 0.286 36 I C -0.465 175.388 176.117 -0.440 0.000 1.215 36 I CA 0.147 61.258 61.300 -0.315 0.000 1.393 36 I CB 0.190 38.148 38.000 -0.071 0.000 1.371 36 I HN 0.769 nan 8.210 nan 0.000 0.602 37 H N 2.686 121.814 119.070 0.096 0.000 2.750 37 H HA 0.518 5.074 4.556 -0.001 0.000 0.239 37 H C -0.488 174.888 175.328 0.080 0.000 1.210 37 H CA -0.609 55.491 56.048 0.087 0.000 0.936 37 H CB 0.428 30.250 29.762 0.099 0.000 2.074 37 H HN 0.671 nan 8.280 nan 0.000 0.622 38 R N 0.973 121.554 120.500 0.135 0.000 3.231 38 R HA 0.415 4.755 4.340 -0.001 0.000 0.279 38 R C -2.727 173.629 176.300 0.094 0.000 0.990 38 R CA -0.792 55.378 56.100 0.117 0.000 0.879 38 R CB 0.741 31.116 30.300 0.124 0.000 1.289 38 R HN 0.054 nan 8.270 nan 0.000 0.529 39 L N 2.099 123.379 121.223 0.095 0.000 3.349 39 L HA 0.379 4.718 4.340 -0.001 0.000 0.265 39 L C -1.697 175.235 176.870 0.104 0.000 0.964 39 L CA -0.013 54.880 54.840 0.089 0.000 1.103 39 L CB 1.948 44.062 42.059 0.091 0.000 1.838 39 L HN 0.920 nan 8.230 nan 0.000 0.527 40 E N 2.650 122.907 120.200 0.094 0.000 2.283 40 E HA 0.200 4.550 4.350 -0.001 0.000 0.258 40 E C -1.065 175.640 176.600 0.175 0.000 0.893 40 E CA -0.639 55.870 56.400 0.183 0.000 0.798 40 E CB 2.104 32.010 29.700 0.344 0.000 1.242 40 E HN 0.354 nan 8.360 nan 0.000 0.414 41 D N 3.060 123.574 120.400 0.191 0.000 2.671 41 D HA -0.020 4.619 4.640 -0.001 0.000 0.228 41 D C 0.263 176.711 176.300 0.247 0.000 1.102 41 D CA -0.183 53.936 54.000 0.198 0.000 1.044 41 D CB -0.095 40.816 40.800 0.184 0.000 1.113 41 D HN 0.512 nan 8.370 nan 0.000 0.480 42 W N 2.435 123.730 121.300 -0.009 0.000 2.285 42 W HA -0.111 4.548 4.660 -0.000 0.000 0.290 42 W C 1.702 178.118 176.519 -0.172 0.000 1.217 42 W CA 1.382 58.690 57.345 -0.062 0.000 1.207 42 W CB -1.012 28.439 29.460 -0.014 0.000 1.136 42 W HN 0.468 nan 8.180 nan 0.000 0.546 43 G N -0.362 108.381 108.800 -0.095 0.000 2.880 43 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.617 43 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.617 43 G C -0.097 174.556 174.900 -0.412 0.000 1.493 43 G CA -0.492 44.296 45.100 -0.520 0.000 0.916 43 G HN 0.224 nan 8.290 nan 0.000 0.553 44 R N 0.409 120.654 120.500 -0.425 0.000 2.513 44 R HA 0.139 4.479 4.340 -0.001 0.000 0.333 44 R C 1.145 177.340 176.300 -0.174 0.000 0.925 44 R CA 0.588 56.576 56.100 -0.187 0.000 1.072 44 R CB 0.245 30.491 30.300 -0.089 0.000 0.914 44 R HN 0.588 nan 8.270 nan 0.000 0.408 45 R N 2.535 122.898 120.500 -0.228 0.000 2.604 45 R HA 0.093 4.432 4.340 -0.001 0.000 0.287 45 R C -0.614 175.561 176.300 -0.207 0.000 0.970 45 R CA -0.912 55.015 56.100 -0.290 0.000 0.946 45 R CB 1.303 31.298 30.300 -0.508 0.000 1.127 45 R HN 0.399 nan 8.270 nan 0.000 0.473 46 Q N 3.084 122.795 119.800 -0.149 0.000 2.286 46 Q HA 0.061 4.401 4.340 -0.001 0.000 0.290 46 Q C -1.065 174.874 176.000 -0.100 0.000 1.049 46 Q CA 0.551 56.307 55.803 -0.078 0.000 0.923 46 Q CB 0.532 29.234 28.738 -0.060 0.000 1.183 46 Q HN 0.536 nan 8.270 nan 0.000 0.383 47 L N 3.553 124.753 121.223 -0.038 0.000 2.399 47 L HA 0.383 4.723 4.340 -0.001 0.000 0.266 47 L C 1.124 177.924 176.870 -0.117 0.000 1.114 47 L CA -0.060 54.736 54.840 -0.073 0.000 0.804 47 L CB 0.919 42.958 42.059 -0.034 0.000 1.146 47 L HN 0.943 nan 8.230 nan 0.000 0.451 48 A N 2.681 125.383 122.820 -0.198 0.000 2.015 48 A HA -0.038 4.282 4.320 -0.001 0.000 0.219 48 A C 0.279 177.849 177.584 -0.024 0.000 1.163 48 A CA 1.236 53.203 52.037 -0.117 0.000 0.646 48 A CB -0.328 18.631 19.000 -0.068 0.000 0.806 48 A HN 0.719 nan 8.150 nan 0.000 0.448 49 Y N -5.381 114.940 120.300 0.035 0.000 2.592 49 Y HA 0.602 5.152 4.550 -0.001 0.000 0.334 49 Y C -3.271 172.657 175.900 0.047 0.000 1.136 49 Y CA -3.097 55.015 58.100 0.020 0.000 1.042 49 Y CB 0.219 38.693 38.460 0.023 0.000 1.325 49 Y HN -0.183 nan 8.280 nan 0.000 0.457 50 P HA 0.113 nan 4.420 nan 0.000 0.254 50 P C -0.527 176.956 177.300 0.304 0.000 1.467 50 P CA 0.613 63.857 63.100 0.241 0.000 1.281 50 P CB -0.068 31.733 31.700 0.168 0.000 1.754 51 I N 1.869 122.623 120.570 0.307 0.000 2.342 51 I HA 0.157 4.327 4.170 -0.001 0.000 0.291 51 I C 0.954 177.167 176.117 0.160 0.000 1.010 51 I CA -0.226 61.247 61.300 0.289 0.000 1.308 51 I CB 0.336 38.523 38.000 0.312 0.000 1.400 51 I HN 0.337 nan 8.210 nan 0.000 0.488 52 N N 5.256 124.025 118.700 0.115 0.000 2.741 52 N HA -0.252 4.488 4.740 -0.001 0.000 0.251 52 N C -0.234 175.309 175.510 0.056 0.000 1.112 52 N CA 1.497 54.581 53.050 0.057 0.000 0.750 52 N CB -0.557 37.945 38.487 0.025 0.000 1.119 52 N HN 0.841 nan 8.380 nan 0.000 0.561 53 K N -0.533 119.923 120.400 0.094 0.000 6.951 53 K HA -0.144 4.176 4.320 -0.001 0.000 0.575 53 K C -0.322 176.351 176.600 0.122 0.000 2.580 53 K CA 0.749 57.097 56.287 0.103 0.000 2.030 53 K CB -0.406 32.131 32.500 0.063 0.000 2.303 53 K HN 0.452 nan 8.250 nan 0.000 0.183 54 L N 2.334 123.647 121.223 0.150 0.000 0.626 54 L HA -0.177 4.163 4.340 -0.001 0.000 0.357 54 L C -0.590 176.347 176.870 0.112 0.000 1.004 54 L CA 1.294 56.161 54.840 0.046 0.000 1.223 54 L CB -0.303 41.770 42.059 0.024 0.000 0.120 54 L HN 1.021 nan 8.230 nan 0.000 0.114 55 H N 5.486 124.592 119.070 0.061 0.000 2.570 55 H HA 0.678 5.234 4.556 -0.001 0.000 0.342 55 H C -0.066 175.283 175.328 0.036 0.000 1.245 55 H CA -0.339 55.734 56.048 0.042 0.000 1.318 55 H CB 0.791 30.565 29.762 0.020 0.000 1.694 55 H HN 0.486 nan 8.280 nan 0.000 0.592 56 K N -0.580 119.897 120.400 0.128 0.000 6.703 56 K HA 0.072 4.392 4.320 -0.001 0.000 0.800 56 K C -1.294 175.357 176.600 0.084 0.000 2.378 56 K CA 0.642 56.962 56.287 0.056 0.000 1.724 56 K CB -0.747 31.756 32.500 0.005 0.000 2.267 56 K HN 1.012 nan 8.250 nan 0.000 0.261 57 A N 2.933 125.838 122.820 0.141 0.000 2.532 57 A HA 0.602 4.922 4.320 -0.001 0.000 0.290 57 A C -1.546 176.201 177.584 0.271 0.000 1.143 57 A CA -0.592 51.574 52.037 0.214 0.000 0.728 57 A CB 1.324 20.482 19.000 0.263 0.000 1.317 57 A HN 0.699 nan 8.150 nan 0.000 0.414 58 H N 0.428 119.597 119.070 0.165 0.000 2.741 58 H HA 0.528 5.084 4.556 -0.001 0.000 0.282 58 H C -1.171 174.234 175.328 0.129 0.000 1.122 58 H CA 0.057 56.189 56.048 0.139 0.000 1.293 58 H CB -0.059 29.735 29.762 0.052 0.000 1.415 58 H HN 0.520 nan 8.280 nan 0.000 0.472 59 Y N 3.071 123.345 120.300 -0.044 0.000 2.314 59 Y HA 0.291 4.841 4.550 -0.000 0.000 0.334 59 Y C 0.087 175.836 175.900 -0.252 0.000 1.266 59 Y CA -0.595 57.432 58.100 -0.122 0.000 1.391 59 Y CB 1.140 39.670 38.460 0.117 0.000 1.306 59 Y HN 0.358 nan 8.280 nan 0.000 0.558 60 V N 4.326 123.922 119.914 -0.530 0.000 2.818 60 V HA 0.096 4.216 4.120 -0.001 0.000 0.256 60 V C -0.537 175.200 176.094 -0.596 0.000 0.925 60 V CA -0.770 61.177 62.300 -0.588 0.000 0.908 60 V CB 0.841 32.125 31.823 -0.898 0.000 1.052 60 V HN 0.544 nan 8.190 nan 0.000 0.498 61 L N 3.132 123.948 121.223 -0.679 0.000 2.461 61 L HA 0.515 4.855 4.340 -0.001 0.000 0.259 61 L C 0.632 177.408 176.870 -0.156 0.000 1.248 61 L CA 1.159 55.691 54.840 -0.513 0.000 0.823 61 L CB 0.961 42.629 42.059 -0.652 0.000 1.111 61 L HN 0.708 nan 8.230 nan 0.000 0.516 62 M N 0.646 120.219 119.600 -0.045 0.000 2.053 62 M HA 0.353 4.832 4.480 -0.001 0.000 0.171 62 M C -0.877 175.472 176.300 0.082 0.000 2.019 62 M CA 0.010 55.347 55.300 0.063 0.000 0.997 62 M CB 0.081 32.757 32.600 0.126 0.000 1.529 62 M HN 0.648 nan 8.290 nan 0.000 0.630 63 N N -0.002 118.762 118.700 0.107 0.000 2.372 63 N HA -0.025 4.715 4.740 -0.001 0.000 0.282 63 N C -1.860 173.735 175.510 0.140 0.000 1.425 63 N CA 0.541 53.675 53.050 0.140 0.000 0.663 63 N CB -0.506 38.062 38.487 0.136 0.000 0.903 63 N HN 0.251 nan 8.380 nan 0.000 0.495 64 V N 0.823 120.832 119.914 0.158 0.000 3.078 64 V HA 0.544 4.664 4.120 -0.001 0.000 0.311 64 V C -0.093 176.038 176.094 0.061 0.000 1.138 64 V CA -0.830 61.510 62.300 0.066 0.000 1.007 64 V CB 2.334 34.197 31.823 0.066 0.000 1.045 64 V HN 0.485 nan 8.190 nan 0.000 0.432 65 E N 1.499 121.654 120.200 -0.076 0.000 2.129 65 E HA 0.737 5.087 4.350 -0.001 0.000 0.268 65 E C -0.813 175.724 176.600 -0.106 0.000 0.900 65 E CA -0.317 55.983 56.400 -0.167 0.000 0.755 65 E CB 1.535 31.150 29.700 -0.141 0.000 1.117 65 E HN 0.967 nan 8.360 nan 0.000 0.410 66 A N 5.082 127.860 122.820 -0.070 0.000 2.606 66 A HA 0.605 4.925 4.320 -0.001 0.000 0.293 66 A C -2.792 174.813 177.584 0.035 0.000 1.082 66 A CA -1.393 50.650 52.037 0.011 0.000 0.685 66 A CB 1.674 20.717 19.000 0.071 0.000 1.284 66 A HN 0.503 nan 8.150 nan 0.000 0.408 67 P HA 0.096 nan 4.420 nan 0.000 0.269 67 P C -0.773 176.563 177.300 0.059 0.000 1.209 67 P CA 0.104 63.215 63.100 0.018 0.000 0.776 67 P CB 0.545 32.244 31.700 -0.002 0.000 0.876 68 Q N 2.455 122.292 119.800 0.063 0.000 2.546 68 Q HA -0.003 4.336 4.340 -0.001 0.000 0.237 68 Q C 0.301 176.303 176.000 0.002 0.000 1.333 68 Q CA 0.686 56.528 55.803 0.065 0.000 0.877 68 Q CB 0.158 28.932 28.738 0.061 0.000 1.629 68 Q HN 0.610 nan 8.270 nan 0.000 0.549 69 E N 1.360 121.545 120.200 -0.024 0.000 2.713 69 E HA -0.145 4.205 4.350 -0.001 0.000 0.289 69 E C 1.289 177.841 176.600 -0.080 0.000 1.103 69 E CA 1.007 57.378 56.400 -0.049 0.000 2.118 69 E CB -0.446 29.234 29.700 -0.033 0.000 2.234 69 E HN 0.244 nan 8.360 nan 0.000 1.092 70 V N 1.585 121.459 119.914 -0.067 0.000 2.469 70 V HA -0.132 3.987 4.120 -0.001 0.000 0.251 70 V C 2.579 178.584 176.094 -0.148 0.000 1.064 70 V CA 1.973 64.219 62.300 -0.089 0.000 1.066 70 V CB -0.942 30.848 31.823 -0.055 0.000 0.667 70 V HN 0.355 nan 8.190 nan 0.000 0.461 71 I N 2.288 122.772 120.570 -0.144 0.000 2.208 71 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 71 I C 2.068 177.974 176.117 -0.352 0.000 1.097 71 I CA 2.389 63.526 61.300 -0.272 0.000 1.363 71 I CB -0.614 37.187 38.000 -0.331 0.000 1.051 71 I HN 0.536 nan 8.210 nan 0.000 0.413 72 D N -0.070 120.176 120.400 -0.256 0.000 2.123 72 D HA -0.257 4.382 4.640 -0.001 0.000 0.200 72 D C 2.188 178.343 176.300 -0.241 0.000 0.976 72 D CA 1.211 55.066 54.000 -0.240 0.000 0.831 72 D CB -0.322 40.384 40.800 -0.157 0.000 0.974 72 D HN 0.559 nan 8.370 nan 0.000 0.469 73 E N -0.583 119.498 120.200 -0.198 0.000 2.331 73 E HA -0.192 4.158 4.350 -0.001 0.000 0.199 73 E C 1.805 178.253 176.600 -0.253 0.000 1.008 73 E CA 0.531 56.822 56.400 -0.181 0.000 0.843 73 E CB -0.054 29.568 29.700 -0.130 0.000 0.761 73 E HN 0.343 nan 8.360 nan 0.000 0.507 74 L N 0.928 121.921 121.223 -0.383 0.000 2.168 74 L HA 0.013 4.353 4.340 -0.001 0.000 0.203 74 L C 1.773 178.008 176.870 -1.059 0.000 1.078 74 L CA 1.473 55.927 54.840 -0.642 0.000 0.780 74 L CB -0.078 41.568 42.059 -0.688 0.000 0.939 74 L HN 0.042 nan 8.230 nan 0.000 0.451 75 E N -0.673 119.023 120.200 -0.840 0.000 2.160 75 E HA -0.221 4.129 4.350 -0.001 0.000 0.195 75 E C 1.910 178.320 176.600 -0.317 0.000 0.991 75 E CA 1.656 57.644 56.400 -0.687 0.000 0.810 75 E CB -0.454 29.022 29.700 -0.372 0.000 0.742 75 E HN 0.728 nan 8.360 nan 0.000 0.466 76 T N 0.170 114.577 114.554 -0.245 0.000 2.588 76 T HA -0.224 4.126 4.350 -0.001 0.000 0.261 76 T C 2.351 177.062 174.700 0.017 0.000 1.069 76 T CA 2.115 64.162 62.100 -0.087 0.000 1.172 76 T CB -1.313 67.498 68.868 -0.095 0.000 0.863 76 T HN 0.284 nan 8.240 nan 0.000 0.408 77 T N -0.245 114.302 114.554 -0.012 0.000 2.869 77 T HA -0.085 4.265 4.350 -0.001 0.000 0.270 77 T C 1.754 176.622 174.700 0.280 0.000 1.082 77 T CA 1.074 63.247 62.100 0.122 0.000 1.123 77 T CB -1.307 67.607 68.868 0.076 0.000 0.856 77 T HN 0.521 nan 8.240 nan 0.000 0.499 78 F N 1.234 121.129 119.950 -0.092 0.000 2.161 78 F HA -0.072 4.454 4.527 -0.000 0.000 0.300 78 F C 3.042 178.827 175.800 -0.024 0.000 1.089 78 F CA 0.336 58.271 58.000 -0.109 0.000 1.282 78 F CB -0.050 38.852 39.000 -0.163 0.000 1.010 78 F HN 0.060 nan 8.300 nan 0.000 0.485 79 R N -0.120 120.503 120.500 0.204 0.000 2.057 79 R HA -0.074 4.266 4.340 -0.001 0.000 0.224 79 R C 1.972 178.345 176.300 0.123 0.000 1.136 79 R CA 0.819 56.993 56.100 0.123 0.000 0.968 79 R CB -1.517 28.838 30.300 0.091 0.000 0.863 79 R HN 0.242 nan 8.270 nan 0.000 0.433 80 F N 2.238 122.205 119.950 0.029 0.000 2.087 80 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 80 F C 0.929 176.743 175.800 0.022 0.000 1.100 80 F CA 1.220 59.232 58.000 0.019 0.000 1.226 80 F CB -0.187 38.823 39.000 0.016 0.000 0.983 80 F HN -0.011 nan 8.300 nan 0.000 0.479 81 N N 1.463 120.308 118.700 0.241 0.000 2.497 81 N HA -0.063 4.677 4.740 -0.001 0.000 0.268 81 N C 0.140 175.652 175.510 0.003 0.000 1.171 81 N CA 0.340 53.463 53.050 0.122 0.000 0.948 81 N CB 0.734 39.328 38.487 0.179 0.000 1.069 81 N HN 0.281 nan 8.380 nan 0.000 0.460 82 D N 2.480 122.851 120.400 -0.047 0.000 2.333 82 D HA 0.031 4.671 4.640 -0.001 0.000 0.208 82 D C 1.380 177.665 176.300 -0.025 0.000 0.984 82 D CA 0.305 54.269 54.000 -0.060 0.000 0.873 82 D CB 0.106 40.850 40.800 -0.094 0.000 0.935 82 D HN 0.608 nan 8.370 nan 0.000 0.521 83 A N 0.970 123.802 122.820 0.019 0.000 1.855 83 A HA -0.058 4.262 4.320 -0.001 0.000 0.215 83 A C 1.435 179.064 177.584 0.074 0.000 1.191 83 A CA 0.458 52.536 52.037 0.067 0.000 0.613 83 A CB -0.524 18.529 19.000 0.088 0.000 0.829 83 A HN 0.156 nan 8.150 nan 0.000 0.442 84 V N 1.949 121.893 119.914 0.051 0.000 2.740 84 V HA 0.406 4.525 4.120 -0.001 0.000 0.303 84 V C 0.020 176.109 176.094 -0.008 0.000 1.054 84 V CA 0.172 62.487 62.300 0.025 0.000 1.106 84 V CB 0.320 32.102 31.823 -0.068 0.000 0.957 84 V HN 0.447 nan 8.190 nan 0.000 0.486 85 I N 3.600 124.163 120.570 -0.012 0.000 3.516 85 I HA 0.637 4.807 4.170 -0.001 0.000 0.297 85 I C 0.418 176.513 176.117 -0.036 0.000 1.139 85 I CA -1.454 59.836 61.300 -0.016 0.000 1.020 85 I CB 0.954 38.959 38.000 0.007 0.000 1.341 85 I HN 0.366 nan 8.210 nan 0.000 0.490 86 R N 2.493 122.987 120.500 -0.010 0.000 3.757 86 R HA -0.123 4.217 4.340 -0.001 0.000 0.136 86 R C 0.021 176.295 176.300 -0.043 0.000 0.295 86 R CA 0.750 56.849 56.100 -0.001 0.000 0.703 86 R CB -1.307 29.014 30.300 0.035 0.000 1.355 86 R HN 0.918 nan 8.270 nan 0.000 0.436 87 S N 1.996 117.676 115.700 -0.033 0.000 2.647 87 S HA 0.766 5.236 4.470 -0.001 0.000 0.284 87 S C 0.371 174.993 174.600 0.037 0.000 1.134 87 S CA -0.698 57.481 58.200 -0.034 0.000 1.027 87 S CB 1.850 64.994 63.200 -0.094 0.000 1.180 87 S HN 0.574 nan 8.310 nan 0.000 0.521 88 M N 0.103 119.757 119.600 0.089 0.000 2.529 88 M HA 0.473 4.952 4.480 -0.001 0.000 0.291 88 M C -2.446 173.908 176.300 0.090 0.000 1.093 88 M CA -0.569 54.779 55.300 0.080 0.000 0.890 88 M CB 1.457 34.082 32.600 0.042 0.000 1.794 88 M HN 0.765 nan 8.290 nan 0.000 0.524 89 V N 5.135 125.073 119.914 0.040 0.000 2.914 89 V HA 0.815 4.934 4.120 -0.001 0.000 0.314 89 V C -1.032 175.068 176.094 0.011 0.000 1.084 89 V CA -0.382 61.914 62.300 -0.006 0.000 0.963 89 V CB 2.439 34.172 31.823 -0.151 0.000 1.025 89 V HN 1.128 nan 8.190 nan 0.000 0.432 90 M N 2.715 122.361 119.600 0.078 0.000 2.990 90 M HA 0.558 5.038 4.480 -0.001 0.000 0.462 90 M C -0.721 175.717 176.300 0.230 0.000 1.961 90 M CA -0.912 54.465 55.300 0.128 0.000 0.798 90 M CB 1.109 33.768 32.600 0.098 0.000 3.332 90 M HN 0.570 nan 8.290 nan 0.000 0.541 91 R N 0.294 120.887 120.500 0.154 0.000 2.582 91 R HA 0.336 4.676 4.340 -0.001 0.000 0.271 91 R C -0.082 176.274 176.300 0.093 0.000 1.078 91 R CA 0.649 56.819 56.100 0.117 0.000 1.127 91 R CB 0.775 31.117 30.300 0.070 0.000 1.038 91 R HN 0.615 nan 8.270 nan 0.000 0.500 92 T N 2.683 117.252 114.554 0.025 0.000 3.244 92 T HA 0.064 4.414 4.350 -0.001 0.000 0.186 92 T C -0.456 174.209 174.700 -0.058 0.000 0.768 92 T CA 0.434 62.516 62.100 -0.030 0.000 2.211 92 T CB -0.242 68.575 68.868 -0.086 0.000 2.114 92 T HN 0.718 nan 8.240 nan 0.000 0.420 93 K N 1.676 122.003 120.400 -0.122 0.000 3.278 93 K HA -0.248 4.072 4.320 -0.001 0.000 0.270 93 K C -1.126 175.369 176.600 -0.175 0.000 0.955 93 K CA 0.850 57.039 56.287 -0.165 0.000 0.723 93 K CB -2.944 29.527 32.500 -0.047 0.000 1.382 93 K HN 0.892 nan 8.250 nan 0.000 0.461 94 H N -2.421 116.490 119.070 -0.264 0.000 3.643 94 H HA -0.054 4.501 4.556 -0.001 0.000 0.298 94 H C 0.796 175.782 175.328 -0.569 0.000 0.802 94 H CA 0.429 56.129 56.048 -0.579 0.000 0.890 94 H CB -0.796 28.799 29.762 -0.278 0.000 1.436 94 H HN 0.782 nan 8.280 nan 0.000 0.324 95 A N 2.723 125.053 122.820 -0.816 0.000 2.504 95 A HA 0.489 4.809 4.320 -0.001 0.000 0.242 95 A C 0.976 178.505 177.584 -0.090 0.000 1.100 95 A CA 0.345 52.264 52.037 -0.196 0.000 0.786 95 A CB 0.324 19.454 19.000 0.216 0.000 1.050 95 A HN 1.037 nan 8.150 nan 0.000 0.512 96 V N -3.344 116.582 119.914 0.020 0.000 3.087 96 V HA 0.984 5.104 4.120 -0.001 0.000 0.311 96 V C -0.183 175.950 176.094 0.066 0.000 1.333 96 V CA -0.148 62.166 62.300 0.023 0.000 1.054 96 V CB 1.277 33.117 31.823 0.029 0.000 1.123 96 V HN 1.169 nan 8.190 nan 0.000 0.473 97 T N -0.056 114.533 114.554 0.058 0.000 2.821 97 T HA 0.626 4.975 4.350 -0.001 0.000 0.306 97 T C -0.419 174.323 174.700 0.070 0.000 1.313 97 T CA 0.200 62.344 62.100 0.075 0.000 1.012 97 T CB 1.842 70.750 68.868 0.066 0.000 1.298 97 T HN 1.786 nan 8.240 nan 0.000 0.502 98 E N 0.896 121.144 120.200 0.080 0.000 3.295 98 E HA -0.082 4.268 4.350 -0.001 0.000 0.276 98 E C 0.568 177.222 176.600 0.090 0.000 1.444 98 E CA 0.367 56.813 56.400 0.077 0.000 1.960 98 E CB -1.726 28.006 29.700 0.053 0.000 1.995 98 E HN 2.392 nan 8.360 nan 0.000 0.507 99 A N -0.011 122.851 122.820 0.069 0.000 6.088 99 A HA 0.092 4.412 4.320 -0.001 0.000 0.261 99 A C 0.727 178.362 177.584 0.086 0.000 2.138 99 A CA 2.760 54.840 52.037 0.071 0.000 0.708 99 A CB -2.178 16.871 19.000 0.081 0.000 1.068 99 A HN 2.391 nan 8.150 nan 0.000 0.364 100 S N 0.000 115.757 115.700 0.095 0.000 2.498 100 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 100 S CA 0.000 58.251 58.200 0.085 0.000 1.107 100 S CB 0.000 63.276 63.200 0.127 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517