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 3i1o_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 0.000 176.041 176.300 -0.432 0.000 1.140 1 M CA 0.000 55.186 55.300 -0.190 0.000 0.988 1 M CB 0.000 32.542 32.600 -0.097 0.000 1.302 2 R N 1.069 121.341 120.500 -0.381 0.000 2.309 2 R HA 0.305 4.645 4.340 0.000 0.000 0.331 2 R C -1.224 174.641 176.300 -0.725 0.000 1.116 2 R CA 0.405 56.163 56.100 -0.571 0.000 0.970 2 R CB -0.627 29.404 30.300 -0.449 0.000 1.024 2 R HN 0.396 nan 8.270 nan 0.000 0.472 3 H N 2.559 121.347 119.070 -0.470 0.000 2.745 3 H HA 0.243 4.799 4.556 0.000 0.000 0.373 3 H C -0.574 174.428 175.328 -0.543 0.000 1.226 3 H CA 0.229 56.045 56.048 -0.387 0.000 1.435 3 H CB 0.510 30.117 29.762 -0.258 0.000 1.461 3 H HN 0.461 nan 8.280 nan 0.000 0.616 4 Y N -1.071 119.310 120.300 0.136 0.000 2.638 4 Y HA 0.190 4.740 4.550 0.000 0.000 0.335 4 Y C -0.691 175.267 175.900 0.095 0.000 1.155 4 Y CA -1.203 56.953 58.100 0.094 0.000 1.046 4 Y CB 1.983 40.488 38.460 0.074 0.000 1.303 4 Y HN 0.683 nan 8.280 nan 0.000 0.460 5 E N 1.999 122.378 120.200 0.298 0.000 2.325 5 E HA 0.587 4.937 4.350 0.000 0.000 0.248 5 E C -1.755 174.950 176.600 0.176 0.000 0.912 5 E CA -0.462 56.060 56.400 0.202 0.000 0.782 5 E CB 0.596 30.391 29.700 0.159 0.000 1.264 5 E HN 0.482 nan 8.360 nan 0.000 0.417 6 I N 3.317 124.001 120.570 0.190 0.000 2.612 6 I HA 0.363 4.533 4.170 0.000 0.000 0.295 6 I C -0.358 175.854 176.117 0.159 0.000 1.011 6 I CA -0.734 60.687 61.300 0.202 0.000 1.326 6 I CB 1.678 39.862 38.000 0.306 0.000 1.427 6 I HN 0.371 nan 8.210 nan 0.000 0.537 7 V N 6.965 126.939 119.914 0.101 0.000 2.653 7 V HA 0.612 4.732 4.120 0.000 0.000 0.298 7 V C -1.490 174.517 176.094 -0.145 0.000 1.097 7 V CA -0.445 61.816 62.300 -0.065 0.000 0.908 7 V CB 1.093 32.858 31.823 -0.097 0.000 1.024 7 V HN 0.599 nan 8.190 nan 0.000 0.435 8 F N 4.665 124.444 119.950 -0.285 0.000 2.579 8 F HA 0.900 5.427 4.527 0.000 0.000 0.324 8 F C -0.691 174.842 175.800 -0.444 0.000 1.058 8 F CA -1.358 56.375 58.000 -0.444 0.000 0.944 8 F CB 2.158 40.774 39.000 -0.639 0.000 1.245 8 F HN 0.371 nan 8.300 nan 0.000 0.477 9 M N 3.518 122.989 119.600 -0.214 0.000 2.134 9 M HA 0.548 5.028 4.480 0.000 0.000 0.310 9 M C -1.529 174.769 176.300 -0.004 0.000 0.966 9 M CA -0.838 54.303 55.300 -0.265 0.000 0.922 9 M CB 2.000 34.377 32.600 -0.371 0.000 1.537 9 M HN 0.468 nan 8.290 nan 0.000 0.424 10 V N 1.326 121.306 119.914 0.110 0.000 2.435 10 V HA 0.278 4.398 4.120 0.000 0.000 0.290 10 V C 0.162 176.392 176.094 0.227 0.000 1.030 10 V CA -0.806 61.610 62.300 0.194 0.000 0.881 10 V CB 1.424 33.406 31.823 0.266 0.000 0.983 10 V HN 0.816 nan 8.190 nan 0.000 0.445 11 H N 7.456 126.573 119.070 0.079 0.000 3.107 11 H HA 0.023 4.579 4.556 0.000 0.000 0.301 11 H C -1.261 174.112 175.328 0.075 0.000 0.981 11 H CA -1.291 54.793 56.048 0.060 0.000 1.443 11 H CB 1.340 31.125 29.762 0.038 0.000 1.479 11 H HN 0.461 nan 8.280 nan 0.000 0.564 12 P HA -0.213 nan 4.420 nan 0.000 0.219 12 P C 0.815 178.015 177.300 -0.167 0.000 1.144 12 P CA 0.998 64.096 63.100 -0.002 0.000 0.806 12 P CB 0.375 32.101 31.700 0.044 0.000 0.771 13 D N -0.008 120.092 120.400 -0.501 0.000 2.092 13 D HA -0.132 4.508 4.640 0.000 0.000 0.193 13 D C 1.469 177.655 176.300 -0.190 0.000 0.994 13 D CA 1.245 54.979 54.000 -0.443 0.000 0.828 13 D CB -0.307 40.041 40.800 -0.752 0.000 0.963 13 D HN 0.203 nan 8.370 nan 0.000 0.450 14 Q N -0.142 119.587 119.800 -0.119 0.000 2.268 14 Q HA 0.156 4.496 4.340 0.000 0.000 0.289 14 Q C 0.706 176.739 176.000 0.056 0.000 0.893 14 Q CA -0.059 55.739 55.803 -0.008 0.000 1.057 14 Q CB 0.863 29.619 28.738 0.030 0.000 1.173 14 Q HN -0.001 nan 8.270 nan 0.000 0.449 15 S N 1.508 117.238 115.700 0.050 0.000 2.607 15 S HA -0.060 4.410 4.470 0.000 0.000 0.224 15 S C 1.253 175.925 174.600 0.121 0.000 0.969 15 S CA 0.251 58.528 58.200 0.129 0.000 0.927 15 S CB 0.274 63.484 63.200 0.018 0.000 0.772 15 S HN 0.391 nan 8.310 nan 0.000 0.533 16 E N 0.262 120.501 120.200 0.064 0.000 2.437 16 E HA 0.066 4.416 4.350 0.000 0.000 0.189 16 E C 0.952 177.588 176.600 0.061 0.000 1.054 16 E CA 0.115 56.548 56.400 0.054 0.000 0.874 16 E CB -0.168 29.546 29.700 0.023 0.000 1.011 16 E HN 0.585 nan 8.360 nan 0.000 0.474 17 Q N 0.001 119.850 119.800 0.082 0.000 2.350 17 Q HA 0.128 4.468 4.340 0.000 0.000 0.225 17 Q C 1.971 178.004 176.000 0.055 0.000 0.878 17 Q CA 0.042 55.879 55.803 0.057 0.000 0.935 17 Q CB 0.732 29.502 28.738 0.054 0.000 1.099 17 Q HN 0.069 nan 8.270 nan 0.000 0.527 18 V N 2.554 122.537 119.914 0.115 0.000 2.231 18 V HA -0.224 3.896 4.120 0.000 0.000 0.248 18 V C -0.859 175.262 176.094 0.044 0.000 1.054 18 V CA 2.378 64.743 62.300 0.107 0.000 1.015 18 V CB -1.257 30.631 31.823 0.108 0.000 0.638 18 V HN 0.325 nan 8.190 nan 0.000 0.444 19 P HA -0.144 nan 4.420 nan 0.000 0.218 19 P C 1.579 178.868 177.300 -0.018 0.000 1.146 19 P CA 2.110 65.225 63.100 0.025 0.000 0.813 19 P CB -0.267 31.456 31.700 0.039 0.000 0.778 20 G N -0.493 108.289 108.800 -0.031 0.000 2.408 20 G HA2 -0.127 3.833 3.960 0.000 0.000 0.215 20 G HA3 -0.127 3.833 3.960 0.000 0.000 0.215 20 G C 1.616 176.416 174.900 -0.166 0.000 1.156 20 G CA 0.400 45.461 45.100 -0.065 0.000 0.793 20 G HN 0.173 nan 8.290 nan 0.000 0.535 21 M N 0.369 119.830 119.600 -0.232 0.000 2.175 21 M HA 0.041 4.521 4.480 0.000 0.000 0.264 21 M C 2.365 178.182 176.300 -0.804 0.000 1.063 21 M CA 0.788 55.728 55.300 -0.600 0.000 1.119 21 M CB -0.230 32.096 32.600 -0.456 0.000 1.377 21 M HN 0.107 nan 8.290 nan 0.000 0.415 22 I N 1.034 121.433 120.570 -0.286 0.000 2.076 22 I HA -0.295 3.875 4.170 0.000 0.000 0.237 22 I C 2.442 178.510 176.117 -0.081 0.000 1.059 22 I CA 2.106 63.350 61.300 -0.094 0.000 1.317 22 I CB -1.797 36.220 38.000 0.029 0.000 1.037 22 I HN 0.456 nan 8.210 nan 0.000 0.398 23 E N 1.336 121.498 120.200 -0.064 0.000 2.171 23 E HA -0.289 4.061 4.350 0.000 0.000 0.197 23 E C 2.332 178.918 176.600 -0.023 0.000 0.997 23 E CA 1.506 57.892 56.400 -0.024 0.000 0.810 23 E CB -0.519 29.169 29.700 -0.019 0.000 0.738 23 E HN 0.430 nan 8.360 nan 0.000 0.467 24 R N -0.348 120.092 120.500 -0.100 0.000 2.148 24 R HA -0.055 4.285 4.340 0.000 0.000 0.223 24 R C 1.607 178.006 176.300 0.165 0.000 1.088 24 R CA 1.169 57.250 56.100 -0.031 0.000 0.985 24 R CB -0.015 30.216 30.300 -0.114 0.000 0.880 24 R HN 0.425 nan 8.270 nan 0.000 0.451 25 Y N -1.118 119.193 120.300 0.019 0.000 2.476 25 Y HA -0.044 4.506 4.550 0.000 0.000 0.283 25 Y C 2.613 178.533 175.900 0.034 0.000 1.109 25 Y CA 0.565 58.675 58.100 0.015 0.000 1.246 25 Y CB 0.266 38.745 38.460 0.032 0.000 1.068 25 Y HN 0.227 nan 8.280 nan 0.000 0.552 26 T N -1.468 113.196 114.554 0.184 0.000 2.777 26 T HA -0.108 4.242 4.350 0.000 0.000 0.266 26 T C 1.899 176.653 174.700 0.090 0.000 1.040 26 T CA 0.912 63.086 62.100 0.122 0.000 1.141 26 T CB -0.473 68.448 68.868 0.088 0.000 0.868 26 T HN 0.237 nan 8.240 nan 0.000 0.444 27 A N 0.725 123.591 122.820 0.078 0.000 2.239 27 A HA 0.642 4.962 4.320 0.000 0.000 0.209 27 A C 2.355 179.975 177.584 0.059 0.000 1.171 27 A CA 1.045 53.116 52.037 0.056 0.000 0.768 27 A CB -0.852 18.173 19.000 0.042 0.000 0.790 27 A HN 0.761 nan 8.150 nan 0.000 0.478 28 A N -1.034 121.835 122.820 0.082 0.000 2.055 28 A HA 0.364 4.684 4.320 0.000 0.000 0.205 28 A C 1.661 179.270 177.584 0.042 0.000 1.235 28 A CA 0.625 52.696 52.037 0.057 0.000 0.822 28 A CB -0.126 18.914 19.000 0.066 0.000 0.903 28 A HN 0.314 nan 8.150 nan 0.000 0.473 29 I N -0.127 120.482 120.570 0.065 0.000 2.339 29 I HA -0.051 4.119 4.170 0.000 0.000 0.245 29 I C 2.066 178.219 176.117 0.059 0.000 1.096 29 I CA 1.784 63.123 61.300 0.065 0.000 1.408 29 I CB -0.502 37.555 38.000 0.094 0.000 1.092 29 I HN 0.165 nan 8.210 nan 0.000 0.423 30 T N -0.140 114.450 114.554 0.060 0.000 3.113 30 T HA 0.071 4.421 4.350 0.000 0.000 0.256 30 T C 1.656 176.377 174.700 0.035 0.000 1.131 30 T CA 0.837 62.964 62.100 0.046 0.000 1.074 30 T CB -0.352 68.541 68.868 0.042 0.000 0.944 30 T HN 0.445 nan 8.240 nan 0.000 0.516 31 G N 0.425 109.247 108.800 0.036 0.000 3.026 31 G HA2 0.371 4.331 3.960 0.000 0.000 0.208 31 G HA3 0.371 4.331 3.960 0.000 0.000 0.208 31 G C 0.807 175.718 174.900 0.019 0.000 1.169 31 G CA 0.414 45.530 45.100 0.027 0.000 0.788 31 G HN 0.514 nan 8.290 nan 0.000 0.533 32 A N -0.401 122.432 122.820 0.022 0.000 2.665 32 A HA 0.544 4.864 4.320 0.000 0.000 0.268 32 A C 0.291 177.888 177.584 0.021 0.000 1.044 32 A CA 0.078 52.125 52.037 0.016 0.000 0.993 32 A CB 0.486 19.493 19.000 0.011 0.000 1.229 32 A HN 0.102 nan 8.150 nan 0.000 0.576 33 E N -0.962 119.254 120.200 0.027 0.000 2.379 33 E HA -0.086 4.264 4.350 0.000 0.000 0.206 33 E C -0.041 176.584 176.600 0.041 0.000 1.297 33 E CA 1.148 57.565 56.400 0.029 0.000 0.676 33 E CB -1.682 28.031 29.700 0.021 0.000 1.164 33 E HN 1.196 nan 8.360 nan 0.000 0.402 34 G N 1.585 110.417 108.800 0.054 0.000 2.782 34 G HA2 0.454 4.414 3.960 0.000 0.000 0.280 34 G HA3 0.454 4.414 3.960 0.000 0.000 0.280 34 G C -0.572 174.386 174.900 0.097 0.000 1.526 34 G CA -1.062 44.083 45.100 0.076 0.000 1.083 34 G HN 0.023 nan 8.290 nan 0.000 0.552 35 K N 2.898 123.372 120.400 0.124 0.000 2.351 35 K HA 0.105 4.425 4.320 0.000 0.000 0.287 35 K C 0.285 177.014 176.600 0.215 0.000 1.068 35 K CA 0.130 56.502 56.287 0.141 0.000 0.998 35 K CB 1.040 33.658 32.500 0.197 0.000 0.968 35 K HN 0.425 nan 8.250 nan 0.000 0.464 36 I N 4.515 125.154 120.570 0.115 0.000 2.357 36 I HA -0.046 4.124 4.170 0.000 0.000 0.300 36 I C 0.801 176.969 176.117 0.086 0.000 1.159 36 I CA -0.143 61.230 61.300 0.123 0.000 1.339 36 I CB -0.227 37.828 38.000 0.091 0.000 1.458 36 I HN 0.604 nan 8.210 nan 0.000 0.577 37 H N 4.820 123.892 119.070 0.003 0.000 2.546 37 H HA 0.002 4.558 4.556 0.000 0.000 0.277 37 H C 0.380 175.702 175.328 -0.010 0.000 1.004 37 H CA 0.506 56.541 56.048 -0.023 0.000 1.231 37 H CB 0.033 29.749 29.762 -0.077 0.000 1.382 37 H HN 0.616 nan 8.280 nan 0.000 0.580 38 R N -1.216 119.346 120.500 0.104 0.000 2.774 38 R HA 0.458 4.798 4.340 0.000 0.000 0.279 38 R C -2.434 173.908 176.300 0.071 0.000 1.022 38 R CA -1.178 54.961 56.100 0.065 0.000 0.855 38 R CB 1.000 31.336 30.300 0.060 0.000 1.279 38 R HN 0.004 nan 8.270 nan 0.000 0.485 39 L N -0.305 120.948 121.223 0.050 0.000 2.982 39 L HA 0.523 4.863 4.340 0.000 0.000 0.262 39 L C -1.635 175.249 176.870 0.023 0.000 0.932 39 L CA -0.189 54.685 54.840 0.057 0.000 1.058 39 L CB 2.086 44.187 42.059 0.069 0.000 1.665 39 L HN 0.833 nan 8.230 nan 0.000 0.499 40 E N 2.419 122.628 120.200 0.015 0.000 2.355 40 E HA 0.549 4.899 4.350 0.000 0.000 0.261 40 E C -1.378 175.217 176.600 -0.008 0.000 0.943 40 E CA -0.613 55.766 56.400 -0.036 0.000 0.806 40 E CB 2.236 31.856 29.700 -0.134 0.000 1.286 40 E HN 0.572 nan 8.360 nan 0.000 0.424 41 D N 0.167 120.555 120.400 -0.022 0.000 2.405 41 D HA 0.126 4.766 4.640 0.000 0.000 0.264 41 D C 0.113 176.482 176.300 0.114 0.000 1.240 41 D CA -0.455 53.566 54.000 0.036 0.000 0.893 41 D CB -0.206 40.615 40.800 0.035 0.000 1.198 41 D HN 0.359 nan 8.370 nan 0.000 0.514 42 W N 3.445 124.756 121.300 0.019 0.000 2.280 42 W HA -0.118 4.542 4.660 0.000 0.000 0.332 42 W C 1.584 178.142 176.519 0.065 0.000 1.300 42 W CA 2.486 59.852 57.345 0.034 0.000 1.274 42 W CB -0.379 29.110 29.460 0.049 0.000 1.141 42 W HN 0.675 nan 8.180 nan 0.000 0.474 43 G N -0.760 108.298 108.800 0.430 0.000 3.434 43 G HA2 -0.162 3.798 3.960 0.000 0.000 0.686 43 G HA3 -0.162 3.798 3.960 0.000 0.000 0.686 43 G C -0.122 174.934 174.900 0.260 0.000 1.099 43 G CA -0.678 44.679 45.100 0.427 0.000 0.931 43 G HN 0.258 nan 8.290 nan 0.000 0.520 44 R N 0.959 121.573 120.500 0.189 0.000 2.876 44 R HA -0.165 4.175 4.340 0.000 0.000 0.165 44 R C 0.740 177.047 176.300 0.011 0.000 0.533 44 R CA 1.528 57.628 56.100 -0.000 0.000 0.615 44 R CB -0.350 29.823 30.300 -0.212 0.000 1.602 44 R HN 0.795 nan 8.270 nan 0.000 0.491 45 R N 1.536 122.030 120.500 -0.010 0.000 2.893 45 R HA 0.237 4.577 4.340 0.000 0.000 0.245 45 R C -0.681 175.536 176.300 -0.139 0.000 1.192 45 R CA -0.757 55.245 56.100 -0.164 0.000 1.077 45 R CB 0.926 30.907 30.300 -0.531 0.000 1.253 45 R HN 0.358 nan 8.270 nan 0.000 0.505 46 Q N 1.531 121.232 119.800 -0.164 0.000 2.278 46 Q HA 0.313 4.653 4.340 0.000 0.000 0.257 46 Q C -1.011 174.917 176.000 -0.120 0.000 0.928 46 Q CA -0.169 55.577 55.803 -0.094 0.000 0.932 46 Q CB 1.079 29.778 28.738 -0.064 0.000 1.221 46 Q HN 0.482 nan 8.270 nan 0.000 0.434 47 L N 2.255 123.442 121.223 -0.060 0.000 2.466 47 L HA 0.373 4.713 4.340 0.000 0.000 0.257 47 L C 0.730 177.546 176.870 -0.090 0.000 1.189 47 L CA 0.124 54.905 54.840 -0.098 0.000 0.813 47 L CB 0.754 42.749 42.059 -0.107 0.000 1.118 47 L HN 0.913 nan 8.230 nan 0.000 0.471 48 A N 1.449 124.169 122.820 -0.166 0.000 2.220 48 A HA 0.177 4.497 4.320 0.000 0.000 0.211 48 A C -0.135 177.509 177.584 0.099 0.000 1.176 48 A CA 0.388 52.407 52.037 -0.031 0.000 0.834 48 A CB 0.084 19.101 19.000 0.027 0.000 0.868 48 A HN 0.706 nan 8.150 nan 0.000 0.488 49 Y N -3.980 116.339 120.300 0.031 0.000 2.662 49 Y HA 0.582 5.132 4.550 0.000 0.000 0.334 49 Y C -3.201 172.694 175.900 -0.009 0.000 1.185 49 Y CA -2.853 55.262 58.100 0.026 0.000 1.074 49 Y CB 0.247 38.713 38.460 0.009 0.000 1.330 49 Y HN -0.128 nan 8.280 nan 0.000 0.458 50 P HA 0.155 nan 4.420 nan 0.000 0.261 50 P C -0.606 176.710 177.300 0.027 0.000 1.183 50 P CA 0.743 63.826 63.100 -0.029 0.000 0.761 50 P CB 0.837 32.544 31.700 0.011 0.000 0.785 51 I N 3.471 123.976 120.570 -0.108 0.000 2.437 51 I HA 0.137 4.307 4.170 0.000 0.000 0.279 51 I C -0.026 176.019 176.117 -0.119 0.000 1.028 51 I CA -0.805 60.452 61.300 -0.072 0.000 1.142 51 I CB 0.601 38.538 38.000 -0.105 0.000 1.266 51 I HN 0.302 nan 8.210 nan 0.000 0.461 52 N N 6.359 125.007 118.700 -0.087 0.000 2.688 52 N HA -0.243 4.497 4.740 0.000 0.000 0.258 52 N C 0.895 176.325 175.510 -0.133 0.000 1.016 52 N CA 0.786 53.776 53.050 -0.100 0.000 0.747 52 N CB -0.650 37.767 38.487 -0.118 0.000 0.895 52 N HN 0.799 nan 8.380 nan 0.000 0.543 53 K N -2.310 118.005 120.400 -0.142 0.000 3.443 53 K HA -0.246 4.074 4.320 0.000 0.000 0.323 53 K C 0.218 176.558 176.600 -0.432 0.000 0.757 53 K CA 1.029 57.202 56.287 -0.189 0.000 1.417 53 K CB -0.936 31.520 32.500 -0.074 0.000 1.338 53 K HN 0.444 nan 8.250 nan 0.000 0.459 54 L N 2.210 123.247 121.223 -0.310 0.000 2.529 54 L HA -0.093 4.247 4.340 0.000 0.000 0.287 54 L C 1.566 178.179 176.870 -0.429 0.000 1.241 54 L CA 1.416 56.098 54.840 -0.263 0.000 0.857 54 L CB 0.154 42.113 42.059 -0.167 0.000 1.113 54 L HN 0.307 nan 8.230 nan 0.000 0.504 55 H N 2.213 121.291 119.070 0.012 0.000 3.233 55 H HA 0.255 4.811 4.556 0.000 0.000 0.263 55 H C -0.046 175.280 175.328 -0.003 0.000 1.168 55 H CA -0.120 55.927 56.048 -0.002 0.000 1.159 55 H CB 1.333 31.099 29.762 0.005 0.000 1.593 55 H HN 0.451 nan 8.280 nan 0.000 0.580 56 K N 0.450 120.915 120.400 0.110 0.000 2.283 56 K HA 0.790 5.110 4.320 0.000 0.000 0.257 56 K C -1.288 175.387 176.600 0.125 0.000 1.066 56 K CA -0.596 55.746 56.287 0.091 0.000 0.891 56 K CB 2.988 35.538 32.500 0.083 0.000 1.438 56 K HN 0.117 nan 8.250 nan 0.000 0.464 57 A N 0.393 123.317 122.820 0.174 0.000 2.601 57 A HA 0.332 4.652 4.320 0.000 0.000 0.303 57 A C -2.062 175.751 177.584 0.382 0.000 1.004 57 A CA -0.734 51.454 52.037 0.251 0.000 0.742 57 A CB 0.418 19.547 19.000 0.215 0.000 1.250 57 A HN 0.638 nan 8.150 nan 0.000 0.406 58 H N 1.367 120.555 119.070 0.197 0.000 2.767 58 H HA 0.543 5.099 4.556 0.000 0.000 0.316 58 H C -1.317 174.135 175.328 0.207 0.000 1.059 58 H CA 0.571 56.731 56.048 0.188 0.000 1.461 58 H CB 0.011 29.846 29.762 0.121 0.000 1.475 58 H HN 0.437 nan 8.280 nan 0.000 0.531 59 Y N 3.342 123.678 120.300 0.059 0.000 2.342 59 Y HA 0.394 4.944 4.550 0.000 0.000 0.334 59 Y C -0.197 175.531 175.900 -0.287 0.000 1.067 59 Y CA -0.730 57.269 58.100 -0.169 0.000 1.128 59 Y CB 1.469 39.855 38.460 -0.124 0.000 1.200 59 Y HN 0.314 nan 8.280 nan 0.000 0.464 60 V N 5.376 124.996 119.914 -0.491 0.000 2.525 60 V HA 0.286 4.406 4.120 0.000 0.000 0.299 60 V C -0.733 175.206 176.094 -0.259 0.000 1.034 60 V CA -0.920 61.096 62.300 -0.474 0.000 0.863 60 V CB 1.974 33.212 31.823 -0.976 0.000 0.999 60 V HN 0.520 nan 8.190 nan 0.000 0.423 61 L N 4.035 125.304 121.223 0.075 0.000 2.399 61 L HA 0.553 4.893 4.340 0.000 0.000 0.265 61 L C 0.219 177.160 176.870 0.118 0.000 1.089 61 L CA 0.401 55.330 54.840 0.148 0.000 0.802 61 L CB 1.767 43.983 42.059 0.263 0.000 1.180 61 L HN 0.860 nan 8.230 nan 0.000 0.454 62 M N 1.671 121.363 119.600 0.154 0.000 3.091 62 M HA 0.346 4.826 4.480 0.000 0.000 0.175 62 M C -0.870 175.527 176.300 0.160 0.000 1.971 62 M CA 0.109 55.519 55.300 0.182 0.000 1.514 62 M CB 0.222 32.973 32.600 0.251 0.000 1.093 62 M HN 0.694 nan 8.290 nan 0.000 0.602 63 N N -0.308 118.496 118.700 0.174 0.000 4.111 63 N HA -0.003 4.737 4.740 0.000 0.000 0.311 63 N C -0.972 174.637 175.510 0.165 0.000 2.201 63 N CA 0.793 53.938 53.050 0.158 0.000 2.853 63 N CB -0.802 37.753 38.487 0.114 0.000 0.348 63 N HN 0.580 nan 8.380 nan 0.000 0.660 64 V N -1.107 118.916 119.914 0.182 0.000 3.189 64 V HA 0.774 4.894 4.120 0.000 0.000 0.312 64 V C -0.599 175.592 176.094 0.162 0.000 1.452 64 V CA -0.557 61.852 62.300 0.180 0.000 1.006 64 V CB 2.321 34.260 31.823 0.193 0.000 1.083 64 V HN 0.548 nan 8.190 nan 0.000 0.481 65 E N 0.518 120.812 120.200 0.156 0.000 4.230 65 E HA 0.540 4.890 4.350 0.000 0.000 0.218 65 E C -0.257 176.395 176.600 0.086 0.000 1.140 65 E CA -0.092 56.373 56.400 0.109 0.000 1.405 65 E CB 1.262 31.044 29.700 0.136 0.000 1.193 65 E HN 1.071 nan 8.360 nan 0.000 0.423 66 A N 2.799 125.708 122.820 0.148 0.000 2.492 66 A HA 0.224 4.544 4.320 0.000 0.000 0.254 66 A C -2.042 175.604 177.584 0.103 0.000 1.091 66 A CA -0.943 51.183 52.037 0.148 0.000 0.768 66 A CB -0.279 18.852 19.000 0.218 0.000 1.028 66 A HN 0.058 nan 8.150 nan 0.000 0.498 67 P HA -0.065 nan 4.420 nan 0.000 0.263 67 P C 0.961 178.296 177.300 0.058 0.000 1.276 67 P CA 0.055 63.173 63.100 0.029 0.000 0.986 67 P CB 0.548 32.257 31.700 0.016 0.000 1.105 68 Q N 4.500 124.356 119.800 0.093 0.000 2.410 68 Q HA -0.347 3.993 4.340 0.000 0.000 0.227 68 Q C 1.138 177.176 176.000 0.063 0.000 1.099 68 Q CA 2.400 58.287 55.803 0.139 0.000 0.988 68 Q CB -1.794 27.000 28.738 0.093 0.000 1.051 68 Q HN 0.487 nan 8.270 nan 0.000 0.518 69 E N 0.492 120.706 120.200 0.023 0.000 2.233 69 E HA -0.228 4.122 4.350 0.000 0.000 0.210 69 E C 2.119 178.701 176.600 -0.030 0.000 1.046 69 E CA 2.417 58.812 56.400 -0.009 0.000 0.844 69 E CB -0.442 29.251 29.700 -0.012 0.000 0.741 69 E HN 0.645 nan 8.360 nan 0.000 0.465 70 V N -1.408 118.495 119.914 -0.017 0.000 3.235 70 V HA 0.004 4.124 4.120 0.000 0.000 0.259 70 V C 2.013 178.057 176.094 -0.084 0.000 1.133 70 V CA 0.614 62.886 62.300 -0.047 0.000 1.128 70 V CB -0.078 31.731 31.823 -0.023 0.000 0.757 70 V HN 0.074 nan 8.190 nan 0.000 0.469 71 I N 2.628 123.163 120.570 -0.059 0.000 2.614 71 I HA -0.117 4.053 4.170 0.000 0.000 0.258 71 I C 1.707 177.688 176.117 -0.227 0.000 1.189 71 I CA 1.657 62.862 61.300 -0.157 0.000 1.462 71 I CB -0.413 37.442 38.000 -0.241 0.000 1.092 71 I HN 0.362 nan 8.210 nan 0.000 0.442 72 D N 0.127 120.427 120.400 -0.166 0.000 2.117 72 D HA -0.155 4.485 4.640 0.000 0.000 0.198 72 D C 2.050 178.220 176.300 -0.217 0.000 0.982 72 D CA 0.941 54.840 54.000 -0.170 0.000 0.828 72 D CB -0.224 40.508 40.800 -0.114 0.000 0.967 72 D HN 0.267 nan 8.370 nan 0.000 0.464 73 E N 0.560 120.636 120.200 -0.206 0.000 2.026 73 E HA -0.207 4.143 4.350 0.000 0.000 0.206 73 E C 2.194 178.565 176.600 -0.381 0.000 1.028 73 E CA 0.560 56.815 56.400 -0.241 0.000 0.845 73 E CB -0.799 28.786 29.700 -0.192 0.000 0.772 73 E HN 0.185 nan 8.360 nan 0.000 0.462 74 L N 1.877 122.821 121.223 -0.465 0.000 2.030 74 L HA -0.275 4.065 4.340 0.000 0.000 0.222 74 L C 2.245 178.471 176.870 -1.073 0.000 1.082 74 L CA 2.025 56.386 54.840 -0.800 0.000 0.785 74 L CB -0.468 41.196 42.059 -0.658 0.000 0.895 74 L HN 0.165 nan 8.230 nan 0.000 0.439 75 E N -1.098 118.692 120.200 -0.683 0.000 2.023 75 E HA -0.256 4.094 4.350 0.000 0.000 0.196 75 E C 2.049 178.447 176.600 -0.337 0.000 1.003 75 E CA 2.272 58.375 56.400 -0.494 0.000 0.809 75 E CB -0.354 29.207 29.700 -0.231 0.000 0.755 75 E HN 0.771 nan 8.360 nan 0.000 0.449 76 T N -1.302 113.094 114.554 -0.263 0.000 2.881 76 T HA -0.100 4.250 4.350 0.000 0.000 0.270 76 T C 1.938 176.543 174.700 -0.160 0.000 1.068 76 T CA 1.657 63.659 62.100 -0.164 0.000 1.131 76 T CB -0.508 68.239 68.868 -0.201 0.000 0.871 76 T HN -0.028 nan 8.240 nan 0.000 0.479 77 T N 1.556 115.926 114.554 -0.308 0.000 2.833 77 T HA 0.025 4.375 4.350 0.000 0.000 0.269 77 T C 1.330 176.002 174.700 -0.046 0.000 1.054 77 T CA 1.074 63.028 62.100 -0.242 0.000 1.135 77 T CB -0.467 68.152 68.868 -0.414 0.000 0.869 77 T HN 0.351 nan 8.240 nan 0.000 0.466 78 F N 1.943 121.841 119.950 -0.086 0.000 2.084 78 F HA 0.049 4.576 4.527 0.000 0.000 0.296 78 F C 2.466 178.293 175.800 0.045 0.000 1.111 78 F CA 0.485 58.457 58.000 -0.048 0.000 1.224 78 F CB -1.033 37.922 39.000 -0.075 0.000 0.991 78 F HN 0.042 nan 8.300 nan 0.000 0.471 79 R N -0.699 119.982 120.500 0.302 0.000 2.140 79 R HA -0.215 4.125 4.340 0.000 0.000 0.250 79 R C 0.969 177.429 176.300 0.266 0.000 1.150 79 R CA 1.631 57.903 56.100 0.287 0.000 0.966 79 R CB -0.807 29.730 30.300 0.395 0.000 0.869 79 R HN 0.182 nan 8.270 nan 0.000 0.445 80 F N 0.291 120.258 119.950 0.028 0.000 2.986 80 F HA 0.232 4.759 4.527 0.000 0.000 0.297 80 F C 0.288 176.109 175.800 0.035 0.000 1.210 80 F CA -0.609 57.403 58.000 0.021 0.000 1.346 80 F CB -0.242 38.760 39.000 0.003 0.000 1.007 80 F HN 0.016 nan 8.300 nan 0.000 0.512 81 N N 0.477 119.282 118.700 0.175 0.000 2.703 81 N HA -0.021 4.719 4.740 0.000 0.000 0.283 81 N C 0.908 176.469 175.510 0.085 0.000 1.851 81 N CA 0.043 53.172 53.050 0.131 0.000 0.826 81 N CB 0.218 38.801 38.487 0.160 0.000 1.239 81 N HN 0.065 nan 8.380 nan 0.000 0.495 82 D N 1.773 122.200 120.400 0.045 0.000 5.512 82 D HA -0.360 4.280 4.640 0.000 0.000 0.218 82 D C 1.586 177.914 176.300 0.046 0.000 1.637 82 D CA 2.254 56.268 54.000 0.023 0.000 0.824 82 D CB -0.181 40.632 40.800 0.022 0.000 0.855 82 D HN 0.636 nan 8.370 nan 0.000 0.741 83 A N 0.441 123.310 122.820 0.080 0.000 1.940 83 A HA -0.202 4.118 4.320 0.000 0.000 0.221 83 A C 1.685 179.328 177.584 0.098 0.000 1.190 83 A CA 1.758 53.864 52.037 0.115 0.000 0.647 83 A CB -0.687 18.380 19.000 0.112 0.000 0.821 83 A HN 0.312 nan 8.150 nan 0.000 0.457 84 V N 1.366 121.314 119.914 0.057 0.000 2.530 84 V HA 0.404 4.524 4.120 0.000 0.000 0.282 84 V C 0.602 176.677 176.094 -0.031 0.000 1.048 84 V CA -0.055 62.247 62.300 0.003 0.000 0.997 84 V CB 0.502 32.268 31.823 -0.094 0.000 0.987 84 V HN 0.432 nan 8.190 nan 0.000 0.477 85 I N 4.926 125.461 120.570 -0.058 0.000 6.440 85 I HA 0.514 4.684 4.170 0.000 0.000 0.230 85 I C 0.773 176.830 176.117 -0.100 0.000 0.774 85 I CA -0.934 60.319 61.300 -0.077 0.000 2.122 85 I CB -0.269 37.678 38.000 -0.088 0.000 1.362 85 I HN 0.300 nan 8.210 nan 0.000 0.483 86 R N 2.543 122.975 120.500 -0.113 0.000 2.502 86 R HA 0.123 4.463 4.340 0.000 0.000 0.292 86 R C -0.620 175.580 176.300 -0.166 0.000 0.998 86 R CA 0.273 56.303 56.100 -0.116 0.000 1.056 86 R CB -0.010 30.220 30.300 -0.116 0.000 0.939 86 R HN 0.754 nan 8.270 nan 0.000 0.411 87 S N 2.967 118.586 115.700 -0.135 0.000 2.542 87 S HA 0.714 5.184 4.470 0.000 0.000 0.293 87 S C -0.400 174.166 174.600 -0.057 0.000 1.089 87 S CA -1.003 57.098 58.200 -0.166 0.000 0.961 87 S CB 2.618 65.642 63.200 -0.293 0.000 1.062 87 S HN 0.629 nan 8.310 nan 0.000 0.483 88 M N 2.695 122.277 119.600 -0.030 0.000 2.277 88 M HA 0.525 5.005 4.480 0.000 0.000 0.282 88 M C -2.163 174.165 176.300 0.047 0.000 1.074 88 M CA -0.584 54.721 55.300 0.008 0.000 0.954 88 M CB 1.976 34.566 32.600 -0.017 0.000 1.672 88 M HN 0.737 nan 8.290 nan 0.000 0.471 89 V N 7.546 127.489 119.914 0.047 0.000 2.376 89 V HA 0.594 4.714 4.120 0.000 0.000 0.287 89 V C -0.650 175.470 176.094 0.043 0.000 1.015 89 V CA -0.553 61.769 62.300 0.036 0.000 0.834 89 V CB 1.524 33.324 31.823 -0.039 0.000 1.001 89 V HN 0.960 nan 8.190 nan 0.000 0.428 90 M N 6.107 125.768 119.600 0.101 0.000 2.513 90 M HA 0.611 5.091 4.480 0.000 0.000 0.291 90 M C 0.267 176.713 176.300 0.244 0.000 1.190 90 M CA -0.649 54.731 55.300 0.134 0.000 0.960 90 M CB 0.813 33.482 32.600 0.114 0.000 1.517 90 M HN 0.711 nan 8.290 nan 0.000 0.499 91 R N -0.342 120.286 120.500 0.213 0.000 2.531 91 R HA 0.451 4.791 4.340 0.000 0.000 0.260 91 R C 0.458 176.846 176.300 0.147 0.000 1.144 91 R CA -0.510 55.733 56.100 0.238 0.000 1.171 91 R CB -0.365 30.024 30.300 0.148 0.000 1.199 91 R HN 0.628 nan 8.270 nan 0.000 0.594 92 T N 1.218 115.786 114.554 0.023 0.000 2.341 92 T HA -0.283 4.067 4.350 0.000 0.000 0.231 92 T C 0.394 175.165 174.700 0.118 0.000 1.443 92 T CA 2.802 64.909 62.100 0.013 0.000 1.212 92 T CB -0.594 68.217 68.868 -0.095 0.000 0.862 92 T HN 0.892 nan 8.240 nan 0.000 0.398 93 K N 1.140 121.608 120.400 0.112 0.000 3.069 93 K HA -0.311 4.009 4.320 0.000 0.000 0.267 93 K C -0.162 176.559 176.600 0.203 0.000 1.082 93 K CA 1.370 57.734 56.287 0.128 0.000 0.782 93 K CB -2.781 29.776 32.500 0.095 0.000 1.230 93 K HN 0.901 nan 8.250 nan 0.000 0.488 94 H N -2.164 117.001 119.070 0.157 0.000 4.358 94 H HA -0.058 4.498 4.556 0.000 0.000 0.268 94 H C 0.162 175.352 175.328 -0.229 0.000 0.606 94 H CA 0.886 56.982 56.048 0.079 0.000 0.739 94 H CB -0.509 29.257 29.762 0.005 0.000 1.122 94 H HN 0.798 nan 8.280 nan 0.000 0.308 95 A N 4.035 126.049 122.820 -1.343 0.000 2.520 95 A HA 0.483 4.803 4.320 0.000 0.000 0.235 95 A C 0.086 177.410 177.584 -0.433 0.000 1.065 95 A CA 0.322 51.731 52.037 -1.047 0.000 0.764 95 A CB 0.442 18.526 19.000 -1.526 0.000 1.002 95 A HN 0.744 nan 8.150 nan 0.000 0.502 96 V N 0.913 120.707 119.914 -0.200 0.000 3.019 96 V HA 0.732 4.852 4.120 0.000 0.000 0.317 96 V C 0.102 176.209 176.094 0.023 0.000 1.094 96 V CA -0.566 61.712 62.300 -0.037 0.000 1.000 96 V CB 2.203 34.032 31.823 0.010 0.000 1.060 96 V HN 0.922 nan 8.190 nan 0.000 0.443 97 T N 1.794 116.373 114.554 0.041 0.000 2.937 97 T HA 0.561 4.911 4.350 0.000 0.000 0.297 97 T C -0.435 174.281 174.700 0.026 0.000 0.991 97 T CA -0.432 61.697 62.100 0.048 0.000 0.990 97 T CB 1.378 70.279 68.868 0.055 0.000 0.991 97 T HN 1.170 nan 8.240 nan 0.000 0.440 98 E N 3.587 123.798 120.200 0.017 0.000 6.948 98 E HA -0.035 4.315 4.350 0.000 0.000 0.167 98 E C 0.370 176.962 176.600 -0.013 0.000 1.490 98 E CA 0.845 57.242 56.400 -0.005 0.000 2.589 98 E CB -1.240 28.452 29.700 -0.013 0.000 1.795 98 E HN 2.083 nan 8.360 nan 0.000 0.425 99 A N -1.359 121.440 122.820 -0.036 0.000 5.997 99 A HA 0.313 4.633 4.320 0.000 0.000 0.222 99 A C 0.780 178.317 177.584 -0.079 0.000 2.407 99 A CA 1.452 53.462 52.037 -0.045 0.000 0.697 99 A CB -2.091 16.899 19.000 -0.017 0.000 0.841 99 A HN 2.549 nan 8.150 nan 0.000 0.335 100 S N 0.000 115.661 115.700 -0.065 0.000 2.498 100 S HA 0.000 4.470 4.470 0.000 0.000 0.327 100 S CA 0.000 58.151 58.200 -0.081 0.000 1.107 100 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517