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 2ja7_1_U DATA FIRST_RESID 2 DATA SEQUENCE TTFRFCRDCN NMLYPREDKE NNRLLFECRT CSYVEEAGSP LVYRHELITN DATA SEQUENCE IGETAGVVQD IGSDPTLPRS DRECPKcHSR ENVFFQSQQR RKDTSMVLFF DATA SEQUENCE VcLSCSHIFT SDQKNK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.677 174.700 -0.039 0.000 1.109 2 T CA 0.000 62.106 62.100 0.011 0.000 1.349 2 T CB 0.000 68.899 68.868 0.052 0.000 0.612 3 T N 4.978 119.442 114.554 -0.151 0.000 2.465 3 T HA -0.142 4.208 4.350 -0.000 0.000 0.477 3 T C 0.337 174.903 174.700 -0.223 0.000 0.908 3 T CA 0.711 62.650 62.100 -0.269 0.000 3.930 3 T CB -1.482 67.281 68.868 -0.174 0.000 0.568 3 T HN 0.456 nan 8.240 nan 0.000 0.200 4 F N 0.286 120.149 119.950 -0.145 0.000 2.408 4 F HA 0.703 5.230 4.527 -0.000 0.000 0.303 4 F C 0.659 176.267 175.800 -0.320 0.000 1.268 4 F CA -1.801 56.062 58.000 -0.228 0.000 1.218 4 F CB 0.517 39.367 39.000 -0.251 0.000 1.283 4 F HN 0.263 nan 8.300 nan 0.000 0.545 5 R N -0.254 120.312 120.500 0.109 0.000 2.836 5 R HA 0.616 4.956 4.340 -0.000 0.000 0.269 5 R C -1.798 174.455 176.300 -0.079 0.000 1.010 5 R CA -0.827 55.200 56.100 -0.122 0.000 0.930 5 R CB 1.675 31.943 30.300 -0.053 0.000 1.218 5 R HN 0.727 nan 8.270 nan 0.000 0.473 6 F N 0.817 120.759 119.950 -0.014 0.000 2.541 6 F HA 0.441 4.968 4.527 -0.000 0.000 0.331 6 F C 0.850 176.543 175.800 -0.178 0.000 1.057 6 F CA -1.312 56.630 58.000 -0.096 0.000 0.975 6 F CB 1.304 40.279 39.000 -0.041 0.000 1.246 6 F HN 0.586 nan 8.300 nan 0.000 0.484 7 C N 0.639 119.884 119.300 -0.093 0.000 2.480 7 C HA 0.702 5.162 4.460 -0.000 0.000 0.344 7 C C 0.500 175.423 174.990 -0.112 0.000 1.380 7 C CA -1.011 57.723 59.018 -0.473 0.000 2.386 7 C CB 0.688 28.011 27.740 -0.696 0.000 2.210 7 C HN 0.985 nan 8.230 nan 0.000 0.640 8 R N 0.603 121.121 120.500 0.029 0.000 2.523 8 R HA 0.447 4.787 4.340 -0.000 0.000 0.229 8 R C 1.079 177.465 176.300 0.143 0.000 1.265 8 R CA 0.147 56.347 56.100 0.166 0.000 1.081 8 R CB 0.029 30.487 30.300 0.263 0.000 1.540 8 R HN 0.875 nan 8.270 nan 0.000 0.560 9 D N -0.288 120.188 120.400 0.126 0.000 4.583 9 D HA -0.368 4.272 4.640 -0.000 0.000 0.265 9 D C 0.811 177.149 176.300 0.064 0.000 0.609 9 D CA 2.264 56.320 54.000 0.093 0.000 1.649 9 D CB -1.336 39.526 40.800 0.105 0.000 0.984 9 D HN 0.678 nan 8.370 nan 0.000 0.385 10 C N 1.769 121.105 119.300 0.060 0.000 2.294 10 C HA 0.485 4.945 4.460 -0.000 0.000 0.348 10 C C 0.738 175.730 174.990 0.003 0.000 1.355 10 C CA -0.462 58.573 59.018 0.028 0.000 1.774 10 C CB -1.981 25.775 27.740 0.026 0.000 2.259 10 C HN 0.453 nan 8.230 nan 0.000 0.570 11 N N 2.723 121.431 118.700 0.014 0.000 2.220 11 N HA -0.185 4.555 4.740 -0.000 0.000 0.294 11 N C 0.054 175.503 175.510 -0.102 0.000 1.243 11 N CA 1.095 54.144 53.050 -0.001 0.000 0.936 11 N CB -0.576 37.932 38.487 0.035 0.000 1.228 11 N HN 0.871 nan 8.380 nan 0.000 0.527 12 N N 0.802 119.435 118.700 -0.111 0.000 3.364 12 N HA 0.413 5.153 4.740 -0.000 0.000 0.337 12 N C -0.553 174.810 175.510 -0.245 0.000 1.448 12 N CA -0.856 52.084 53.050 -0.184 0.000 0.645 12 N CB 0.383 38.828 38.487 -0.070 0.000 1.938 12 N HN 0.369 nan 8.380 nan 0.000 0.541 13 M N 1.406 120.929 119.600 -0.128 0.000 2.598 13 M HA 0.483 4.963 4.480 -0.000 0.000 0.317 13 M C -1.863 174.418 176.300 -0.031 0.000 1.201 13 M CA -0.375 54.831 55.300 -0.156 0.000 0.971 13 M CB 1.453 33.880 32.600 -0.289 0.000 1.657 13 M HN 0.259 nan 8.290 nan 0.000 0.470 14 L N 4.436 125.564 121.223 -0.159 0.000 2.343 14 L HA 0.452 4.792 4.340 -0.000 0.000 0.278 14 L C -1.585 175.218 176.870 -0.112 0.000 0.996 14 L CA -0.829 53.986 54.840 -0.042 0.000 0.831 14 L CB 0.928 42.921 42.059 -0.110 0.000 1.232 14 L HN 0.649 nan 8.230 nan 0.000 0.413 15 Y N 3.692 123.971 120.300 -0.035 0.000 2.334 15 Y HA 0.469 5.019 4.550 -0.000 0.000 0.328 15 Y C -2.054 173.960 175.900 0.190 0.000 1.130 15 Y CA -3.083 55.033 58.100 0.026 0.000 1.163 15 Y CB 0.539 39.007 38.460 0.013 0.000 1.207 15 Y HN 0.355 nan 8.280 nan 0.000 0.471 16 P HA 0.477 nan 4.420 nan 0.000 0.284 16 P C -0.772 176.652 177.300 0.207 0.000 1.258 16 P CA -0.557 62.785 63.100 0.404 0.000 0.824 16 P CB 2.016 33.977 31.700 0.435 0.000 1.038 17 R N 0.089 120.663 120.500 0.124 0.000 2.781 17 R HA 0.415 4.755 4.340 -0.000 0.000 0.269 17 R C -0.719 175.596 176.300 0.024 0.000 1.025 17 R CA -0.797 55.344 56.100 0.069 0.000 0.914 17 R CB 2.016 32.355 30.300 0.064 0.000 1.236 17 R HN 0.540 nan 8.270 nan 0.000 0.465 18 E N 1.113 121.322 120.200 0.016 0.000 2.183 18 E HA 0.090 4.440 4.350 -0.000 0.000 0.271 18 E C -1.253 175.345 176.600 -0.003 0.000 0.919 18 E CA -0.520 55.880 56.400 -0.001 0.000 0.781 18 E CB 1.519 31.221 29.700 0.003 0.000 1.140 18 E HN 0.362 nan 8.360 nan 0.000 0.402 19 D N 4.532 124.925 120.400 -0.012 0.000 2.393 19 D HA 0.064 4.704 4.640 -0.000 0.000 0.232 19 D C 0.563 176.858 176.300 -0.007 0.000 1.192 19 D CA 0.104 54.098 54.000 -0.009 0.000 0.882 19 D CB 0.816 41.607 40.800 -0.015 0.000 1.038 19 D HN 0.453 nan 8.370 nan 0.000 0.499 20 K N 2.439 122.837 120.400 -0.003 0.000 1.985 20 K HA -0.157 4.163 4.320 -0.000 0.000 0.210 20 K C 1.653 178.251 176.600 -0.003 0.000 1.047 20 K CA 0.814 57.100 56.287 -0.002 0.000 0.932 20 K CB 0.138 32.637 32.500 -0.000 0.000 0.716 20 K HN 0.454 nan 8.250 nan 0.000 0.439 21 E N 0.587 120.786 120.200 -0.003 0.000 2.204 21 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 21 E C 1.276 177.873 176.600 -0.004 0.000 0.990 21 E CA 0.818 57.216 56.400 -0.003 0.000 0.821 21 E CB 0.180 29.878 29.700 -0.003 0.000 0.750 21 E HN 0.243 nan 8.360 nan 0.000 0.477 22 N N 0.366 119.063 118.700 -0.006 0.000 2.184 22 N HA 0.001 4.741 4.740 -0.000 0.000 0.206 22 N C -0.738 174.767 175.510 -0.009 0.000 1.151 22 N CA 0.056 53.101 53.050 -0.007 0.000 0.878 22 N CB 0.551 39.032 38.487 -0.009 0.000 1.014 22 N HN 0.023 nan 8.380 nan 0.000 0.512 23 N N 1.375 120.070 118.700 -0.009 0.000 2.621 23 N HA -0.183 4.557 4.740 -0.000 0.000 0.269 23 N C -0.940 174.561 175.510 -0.016 0.000 1.154 23 N CA 0.748 53.792 53.050 -0.010 0.000 0.696 23 N CB -0.809 37.674 38.487 -0.007 0.000 0.878 23 N HN 0.562 nan 8.380 nan 0.000 0.550 24 R N -1.828 118.658 120.500 -0.023 0.000 2.728 24 R HA 0.661 5.001 4.340 -0.000 0.000 0.274 24 R C -1.696 174.569 176.300 -0.058 0.000 1.032 24 R CA -1.179 54.898 56.100 -0.038 0.000 0.866 24 R CB 0.822 31.100 30.300 -0.037 0.000 1.263 24 R HN 0.024 nan 8.270 nan 0.000 0.475 25 L N 1.488 122.653 121.223 -0.098 0.000 2.307 25 L HA 0.601 4.940 4.340 -0.000 0.000 0.282 25 L C -1.413 175.314 176.870 -0.237 0.000 1.051 25 L CA -0.482 54.258 54.840 -0.166 0.000 0.804 25 L CB 1.438 43.364 42.059 -0.222 0.000 1.197 25 L HN 0.628 nan 8.230 nan 0.000 0.431 26 L N 5.527 126.619 121.223 -0.218 0.000 2.438 26 L HA 0.460 4.800 4.340 -0.000 0.000 0.270 26 L C -0.593 176.223 176.870 -0.089 0.000 0.972 26 L CA -0.377 54.366 54.840 -0.162 0.000 0.831 26 L CB 1.676 43.719 42.059 -0.025 0.000 1.273 26 L HN 0.538 nan 8.230 nan 0.000 0.405 27 F N 1.541 121.555 119.950 0.107 0.000 2.284 27 F HA 0.496 5.023 4.527 -0.000 0.000 0.297 27 F C 0.731 176.613 175.800 0.136 0.000 1.215 27 F CA -0.101 57.965 58.000 0.110 0.000 1.120 27 F CB 1.079 40.135 39.000 0.093 0.000 1.426 27 F HN 0.598 nan 8.300 nan 0.000 0.514 28 E N -1.506 118.912 120.200 0.363 0.000 2.299 28 E HA 0.366 4.716 4.350 -0.000 0.000 0.260 28 E C -2.017 174.690 176.600 0.180 0.000 1.288 28 E CA -1.146 55.406 56.400 0.253 0.000 0.904 28 E CB 1.363 31.181 29.700 0.198 0.000 1.562 28 E HN 0.620 nan 8.360 nan 0.000 0.462 29 C N -0.025 119.348 119.300 0.121 0.000 2.707 29 C HA 0.723 5.183 4.460 -0.000 0.000 0.313 29 C C -0.445 174.523 174.990 -0.037 0.000 1.209 29 C CA -0.466 58.589 59.018 0.061 0.000 1.635 29 C CB 1.252 29.024 27.740 0.053 0.000 2.206 29 C HN 0.776 nan 8.230 nan 0.000 0.485 30 R N 2.677 123.101 120.500 -0.127 0.000 2.748 30 R HA 0.263 4.603 4.340 -0.000 0.000 0.395 30 R C 0.366 176.604 176.300 -0.102 0.000 1.128 30 R CA 0.006 55.989 56.100 -0.195 0.000 1.042 30 R CB 0.666 30.699 30.300 -0.445 0.000 1.392 30 R HN 0.896 nan 8.270 nan 0.000 0.582 31 T N -1.863 112.665 114.554 -0.042 0.000 3.313 31 T HA 0.026 4.376 4.350 -0.000 0.000 0.266 31 T C 1.288 175.988 174.700 0.001 0.000 0.987 31 T CA 0.209 62.297 62.100 -0.020 0.000 1.086 31 T CB -0.061 68.801 68.868 -0.010 0.000 1.159 31 T HN 0.440 nan 8.240 nan 0.000 0.450 32 C N 0.716 120.031 119.300 0.025 0.000 2.033 32 C HA 0.810 5.270 4.460 -0.000 0.000 0.096 32 C C 1.655 176.677 174.990 0.053 0.000 2.772 32 C CA -0.087 58.959 59.018 0.047 0.000 1.919 32 C CB 0.237 28.026 27.740 0.083 0.000 2.721 32 C HN 0.311 nan 8.230 nan 0.000 0.300 33 S N -1.970 113.785 115.700 0.091 0.000 2.820 33 S HA 0.215 4.685 4.470 -0.000 0.000 0.265 33 S C -0.089 174.602 174.600 0.152 0.000 1.043 33 S CA -0.415 57.837 58.200 0.086 0.000 1.245 33 S CB -0.523 62.706 63.200 0.049 0.000 1.187 33 S HN 0.685 nan 8.310 nan 0.000 0.673 34 Y N 2.639 122.960 120.300 0.036 0.000 3.012 34 Y HA 0.076 4.626 4.550 -0.000 0.000 0.348 34 Y C -0.548 175.390 175.900 0.063 0.000 1.280 34 Y CA 0.649 58.780 58.100 0.051 0.000 1.492 34 Y CB 0.397 38.896 38.460 0.065 0.000 1.315 34 Y HN 0.000 nan 8.280 nan 0.000 0.651 35 V N 4.795 125.016 119.914 0.512 0.000 2.882 35 V HA 0.226 4.346 4.120 -0.000 0.000 0.295 35 V C -1.282 175.011 176.094 0.333 0.000 1.273 35 V CA -0.874 61.672 62.300 0.410 0.000 0.949 35 V CB 1.830 33.744 31.823 0.151 0.000 1.071 35 V HN 0.756 nan 8.190 nan 0.000 0.432 36 E N 2.952 123.425 120.200 0.454 0.000 2.288 36 E HA 0.625 4.974 4.350 -0.000 0.000 0.268 36 E C -0.441 176.251 176.600 0.153 0.000 0.885 36 E CA -0.946 55.651 56.400 0.328 0.000 0.767 36 E CB 2.502 32.520 29.700 0.530 0.000 1.220 36 E HN 0.787 nan 8.360 nan 0.000 0.427 37 E N 1.645 121.888 120.200 0.071 0.000 2.442 37 E HA 0.164 4.514 4.350 -0.000 0.000 0.260 37 E C -0.380 176.181 176.600 -0.065 0.000 1.148 37 E CA -0.467 55.926 56.400 -0.012 0.000 0.976 37 E CB 0.410 30.108 29.700 -0.002 0.000 0.967 37 E HN 0.570 nan 8.360 nan 0.000 0.454 38 A N 1.997 124.712 122.820 -0.175 0.000 2.492 38 A HA 0.278 4.598 4.320 -0.000 0.000 0.254 38 A C 1.186 178.737 177.584 -0.056 0.000 1.091 38 A CA 0.220 52.089 52.037 -0.280 0.000 0.768 38 A CB 0.354 19.185 19.000 -0.282 0.000 1.028 38 A HN 0.776 nan 8.150 nan 0.000 0.498 39 G N 1.383 110.232 108.800 0.082 0.000 2.421 39 G HA2 0.186 4.146 3.960 -0.000 0.000 0.216 39 G HA3 0.186 4.146 3.960 -0.000 0.000 0.216 39 G C 0.800 175.753 174.900 0.088 0.000 1.171 39 G CA 1.408 46.591 45.100 0.139 0.000 0.775 39 G HN 1.635 nan 8.290 nan 0.000 0.543 40 S N -1.077 114.682 115.700 0.098 0.000 2.588 40 S HA 0.523 4.993 4.470 -0.000 0.000 0.269 40 S C -2.309 172.328 174.600 0.061 0.000 1.157 40 S CA -0.419 57.822 58.200 0.069 0.000 0.824 40 S CB 1.904 65.153 63.200 0.081 0.000 1.126 40 S HN -0.045 nan 8.310 nan 0.000 0.464 41 P HA 0.146 nan 4.420 nan 0.000 0.237 41 P C 0.326 177.673 177.300 0.078 0.000 1.178 41 P CA 0.117 63.240 63.100 0.038 0.000 0.766 41 P CB -0.176 31.538 31.700 0.025 0.000 0.876 42 L N 1.175 122.457 121.223 0.100 0.000 2.385 42 L HA 0.086 4.426 4.340 -0.000 0.000 0.285 42 L C 1.119 178.095 176.870 0.178 0.000 1.125 42 L CA 0.158 55.066 54.840 0.115 0.000 0.890 42 L CB 0.128 42.238 42.059 0.085 0.000 1.251 42 L HN -0.311 nan 8.230 nan 0.000 0.445 43 V N 5.308 125.341 119.914 0.199 0.000 2.535 43 V HA 0.015 4.135 4.120 -0.000 0.000 0.246 43 V C 0.076 176.342 176.094 0.287 0.000 1.045 43 V CA 0.664 63.121 62.300 0.261 0.000 1.058 43 V CB -0.768 31.200 31.823 0.241 0.000 0.689 43 V HN 0.751 nan 8.190 nan 0.000 0.461 44 Y N 0.330 120.685 120.300 0.092 0.000 2.513 44 Y HA 0.682 5.232 4.550 -0.000 0.000 0.340 44 Y C -0.581 175.364 175.900 0.076 0.000 1.055 44 Y CA -1.596 56.551 58.100 0.078 0.000 1.020 44 Y CB 1.422 39.918 38.460 0.059 0.000 1.301 44 Y HN 0.052 nan 8.280 nan 0.000 0.453 45 R N 3.128 123.248 120.500 -0.634 0.000 2.744 45 R HA 0.350 4.690 4.340 -0.000 0.000 0.279 45 R C -0.997 174.824 176.300 -0.798 0.000 0.977 45 R CA -0.419 55.352 56.100 -0.549 0.000 0.906 45 R CB 1.293 31.463 30.300 -0.216 0.000 1.197 45 R HN 0.946 nan 8.270 nan 0.000 0.463 46 H N 1.714 120.436 119.070 -0.580 0.000 2.373 46 H HA 0.289 4.845 4.556 -0.000 0.000 0.290 46 H C -0.823 174.413 175.328 -0.154 0.000 0.989 46 H CA 1.160 57.003 56.048 -0.342 0.000 1.250 46 H CB 0.422 30.093 29.762 -0.153 0.000 1.477 46 H HN 0.753 nan 8.280 nan 0.000 0.551 47 E N -0.062 120.035 120.200 -0.172 0.000 6.621 47 E HA -0.181 4.169 4.350 -0.000 0.000 0.289 47 E C -0.036 176.393 176.600 -0.285 0.000 1.257 47 E CA 0.413 56.703 56.400 -0.184 0.000 1.311 47 E CB -0.584 29.029 29.700 -0.146 0.000 0.936 47 E HN 0.518 nan 8.360 nan 0.000 0.298 48 L N 4.194 125.306 121.223 -0.185 0.000 2.185 48 L HA 0.220 4.560 4.340 -0.000 0.000 0.198 48 L C 1.373 178.183 176.870 -0.100 0.000 1.079 48 L CA 0.394 55.138 54.840 -0.160 0.000 0.780 48 L CB 0.086 42.105 42.059 -0.066 0.000 0.955 48 L HN 0.517 nan 8.230 nan 0.000 0.462 49 I N 1.064 121.596 120.570 -0.063 0.000 2.260 49 I HA 0.045 4.215 4.170 -0.000 0.000 0.297 49 I C -0.103 175.987 176.117 -0.045 0.000 1.143 49 I CA -0.143 61.132 61.300 -0.042 0.000 1.271 49 I CB 0.355 38.342 38.000 -0.022 0.000 1.461 49 I HN 0.150 nan 8.210 nan 0.000 0.530 50 T N 4.499 119.021 114.554 -0.053 0.000 2.868 50 T HA 0.154 4.504 4.350 -0.000 0.000 0.292 50 T C 0.780 175.466 174.700 -0.025 0.000 1.028 50 T CA -0.135 61.936 62.100 -0.049 0.000 1.059 50 T CB 1.004 69.835 68.868 -0.062 0.000 0.991 50 T HN 0.499 nan 8.240 nan 0.000 0.531 51 N N -0.060 118.630 118.700 -0.015 0.000 2.118 51 N HA 0.207 4.947 4.740 -0.000 0.000 0.226 51 N C -0.149 175.369 175.510 0.012 0.000 1.305 51 N CA -0.208 52.849 53.050 0.012 0.000 0.890 51 N CB 0.357 38.859 38.487 0.024 0.000 1.118 51 N HN 0.685 nan 8.380 nan 0.000 0.511 52 I N -1.901 118.661 120.570 -0.013 0.000 2.325 52 I HA 0.694 4.864 4.170 -0.000 0.000 0.291 52 I C 0.876 176.970 176.117 -0.038 0.000 1.019 52 I CA -0.133 61.157 61.300 -0.018 0.000 1.302 52 I CB 0.677 38.660 38.000 -0.028 0.000 1.401 52 I HN 0.118 nan 8.210 nan 0.000 0.485 53 G N 3.771 112.547 108.800 -0.041 0.000 2.227 53 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.168 53 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.168 53 G C 0.543 175.362 174.900 -0.134 0.000 1.006 53 G CA 0.088 45.138 45.100 -0.084 0.000 0.684 53 G HN 0.712 nan 8.290 nan 0.000 0.489 54 E N 0.016 120.166 120.200 -0.082 0.000 2.209 54 E HA -0.017 4.333 4.350 -0.000 0.000 0.196 54 E C 0.567 176.984 176.600 -0.305 0.000 0.993 54 E CA 1.380 57.685 56.400 -0.158 0.000 0.819 54 E CB -0.006 29.796 29.700 0.169 0.000 0.745 54 E HN 0.367 nan 8.360 nan 0.000 0.477 55 T N 0.524 115.025 114.554 -0.088 0.000 3.734 55 T HA 0.386 4.736 4.350 -0.000 0.000 0.238 55 T C -0.551 174.124 174.700 -0.043 0.000 1.205 55 T CA -0.368 61.715 62.100 -0.029 0.000 1.606 55 T CB 0.881 69.903 68.868 0.255 0.000 0.832 55 T HN 0.125 nan 8.240 nan 0.000 0.655 56 A N 0.822 123.553 122.820 -0.149 0.000 2.386 56 A HA 0.700 5.020 4.320 -0.000 0.000 0.248 56 A C 1.189 178.728 177.584 -0.074 0.000 1.082 56 A CA 0.231 52.206 52.037 -0.104 0.000 0.789 56 A CB -0.401 18.518 19.000 -0.135 0.000 1.025 56 A HN 1.172 nan 8.150 nan 0.000 0.490 57 G N -0.262 108.518 108.800 -0.034 0.000 2.528 57 G HA2 0.057 4.017 3.960 -0.000 0.000 0.231 57 G HA3 0.057 4.017 3.960 -0.000 0.000 0.231 57 G C -0.118 174.801 174.900 0.032 0.000 0.143 57 G CA 0.352 45.448 45.100 -0.006 0.000 1.122 57 G HN 1.569 nan 8.290 nan 0.000 0.525 58 V N 4.855 124.808 119.914 0.065 0.000 2.647 58 V HA 0.142 4.261 4.120 -0.000 0.000 0.305 58 V C 0.937 177.081 176.094 0.082 0.000 1.162 58 V CA -0.492 61.876 62.300 0.113 0.000 1.248 58 V CB 0.610 32.527 31.823 0.158 0.000 1.508 58 V HN 0.753 nan 8.190 nan 0.000 0.647 59 V N 0.878 120.828 119.914 0.060 0.000 3.098 59 V HA -0.163 3.957 4.120 -0.000 0.000 0.298 59 V C 1.806 177.932 176.094 0.052 0.000 1.200 59 V CA 0.500 62.828 62.300 0.047 0.000 1.321 59 V CB 0.282 32.126 31.823 0.035 0.000 0.947 59 V HN 0.828 nan 8.190 nan 0.000 0.513 60 Q N 1.180 121.007 119.800 0.045 0.000 2.561 60 Q HA -0.126 4.214 4.340 -0.000 0.000 0.217 60 Q C 1.095 177.119 176.000 0.041 0.000 0.980 60 Q CA 1.479 57.309 55.803 0.045 0.000 0.927 60 Q CB -0.075 28.686 28.738 0.038 0.000 0.980 60 Q HN 0.848 nan 8.270 nan 0.000 0.525 61 D N -0.525 119.899 120.400 0.039 0.000 2.379 61 D HA -0.003 4.637 4.640 -0.000 0.000 0.208 61 D C 1.206 177.529 176.300 0.039 0.000 1.065 61 D CA -0.028 53.993 54.000 0.035 0.000 0.848 61 D CB 0.138 40.955 40.800 0.028 0.000 0.949 61 D HN 0.373 nan 8.370 nan 0.000 0.509 62 I N 1.283 121.884 120.570 0.051 0.000 3.102 62 I HA -0.132 4.038 4.170 -0.000 0.000 0.278 62 I C 1.619 177.765 176.117 0.047 0.000 1.316 62 I CA 0.735 62.072 61.300 0.060 0.000 1.425 62 I CB 0.097 38.152 38.000 0.091 0.000 1.073 62 I HN -0.092 nan 8.210 nan 0.000 0.503 63 G N -0.516 108.310 108.800 0.042 0.000 2.796 63 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.210 63 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.210 63 G C 1.432 176.352 174.900 0.034 0.000 1.146 63 G CA 0.520 45.644 45.100 0.040 0.000 0.779 63 G HN 0.521 nan 8.290 nan 0.000 0.535 64 S N -0.090 115.628 115.700 0.030 0.000 2.593 64 S HA 0.062 4.532 4.470 -0.000 0.000 0.217 64 S C 0.483 175.095 174.600 0.020 0.000 0.966 64 S CA -0.122 58.092 58.200 0.024 0.000 0.914 64 S CB 0.156 63.369 63.200 0.022 0.000 0.776 64 S HN 0.239 nan 8.310 nan 0.000 0.523 65 D N 3.313 123.726 120.400 0.022 0.000 2.339 65 D HA 0.176 4.816 4.640 -0.000 0.000 0.241 65 D C -1.197 175.110 176.300 0.011 0.000 1.183 65 D CA -1.816 52.193 54.000 0.016 0.000 0.859 65 D CB 1.744 42.555 40.800 0.019 0.000 1.067 65 D HN 0.101 nan 8.370 nan 0.000 0.484 66 P HA -0.163 nan 4.420 nan 0.000 0.218 66 P C 1.293 178.591 177.300 -0.004 0.000 1.149 66 P CA 1.171 64.274 63.100 0.005 0.000 0.817 66 P CB -0.133 31.570 31.700 0.004 0.000 0.785 67 T N -2.621 111.927 114.554 -0.010 0.000 2.946 67 T HA -0.048 4.302 4.350 -0.000 0.000 0.271 67 T C 1.081 175.756 174.700 -0.041 0.000 1.104 67 T CA 0.448 62.534 62.100 -0.024 0.000 1.114 67 T CB -0.905 67.948 68.868 -0.025 0.000 0.867 67 T HN -0.006 nan 8.240 nan 0.000 0.513 68 L N 2.276 123.479 121.223 -0.034 0.000 2.439 68 L HA 0.458 4.798 4.340 -0.000 0.000 0.259 68 L C -1.851 174.977 176.870 -0.070 0.000 1.129 68 L CA -2.513 52.286 54.840 -0.068 0.000 0.803 68 L CB 0.599 42.635 42.059 -0.039 0.000 1.161 68 L HN 0.065 nan 8.230 nan 0.000 0.462 69 P HA 0.351 nan 4.420 nan 0.000 0.284 69 P C -1.477 175.975 177.300 0.253 0.000 1.258 69 P CA -0.727 62.341 63.100 -0.053 0.000 0.824 69 P CB 1.382 32.817 31.700 -0.442 0.000 1.038 70 R N 0.772 121.463 120.500 0.318 0.000 2.637 70 R HA 0.612 4.952 4.340 -0.000 0.000 0.291 70 R C 0.019 176.451 176.300 0.220 0.000 0.963 70 R CA -0.634 55.625 56.100 0.264 0.000 0.901 70 R CB 1.739 32.124 30.300 0.141 0.000 1.160 70 R HN 0.665 nan 8.270 nan 0.000 0.457 71 S N -0.736 115.020 115.700 0.093 0.000 2.599 71 S HA 0.323 4.793 4.470 -0.000 0.000 0.294 71 S C 0.026 174.650 174.600 0.039 0.000 1.094 71 S CA -0.843 57.352 58.200 -0.008 0.000 0.931 71 S CB 2.084 65.176 63.200 -0.180 0.000 1.093 71 S HN 0.625 nan 8.310 nan 0.000 0.488 72 D N -0.033 120.381 120.400 0.023 0.000 2.463 72 D HA 0.129 4.769 4.640 -0.000 0.000 0.224 72 D C 0.272 176.583 176.300 0.018 0.000 1.174 72 D CA -0.466 53.550 54.000 0.028 0.000 0.829 72 D CB 0.060 40.873 40.800 0.022 0.000 0.993 72 D HN 0.392 nan 8.370 nan 0.000 0.497 73 R N 0.806 121.314 120.500 0.014 0.000 2.652 73 R HA 0.348 4.688 4.340 -0.000 0.000 0.272 73 R C 0.499 176.807 176.300 0.013 0.000 1.162 73 R CA -0.445 55.653 56.100 -0.003 0.000 1.199 73 R CB 0.538 30.805 30.300 -0.055 0.000 1.166 73 R HN 0.276 nan 8.270 nan 0.000 0.597 74 E N -0.035 120.143 120.200 -0.036 0.000 2.199 74 E HA 0.307 4.657 4.350 -0.000 0.000 0.269 74 E C -0.494 175.872 176.600 -0.390 0.000 0.899 74 E CA -1.029 55.310 56.400 -0.102 0.000 0.772 74 E CB 1.144 30.854 29.700 0.018 0.000 1.155 74 E HN 0.596 nan 8.360 nan 0.000 0.408 75 C N 1.823 120.748 119.300 -0.625 0.000 2.700 75 C HA 0.178 4.638 4.460 -0.000 0.000 0.397 75 C C -1.144 173.367 174.990 -0.798 0.000 1.301 75 C CA -1.174 57.135 59.018 -1.182 0.000 2.219 75 C CB -0.090 27.186 27.740 -0.772 0.000 2.699 75 C HN 0.709 nan 8.230 nan 0.000 0.669 76 P HA -0.082 nan 4.420 nan 0.000 0.219 76 P C 0.922 177.902 177.300 -0.534 0.000 1.146 76 P CA 1.814 64.638 63.100 -0.461 0.000 0.808 76 P CB 0.099 31.635 31.700 -0.273 0.000 0.779 77 K N -1.813 118.257 120.400 -0.551 0.000 2.537 77 K HA 0.071 4.391 4.320 -0.000 0.000 0.216 77 K C 2.069 178.415 176.600 -0.422 0.000 1.349 77 K CA 0.711 56.715 56.287 -0.471 0.000 0.841 77 K CB -1.174 31.116 32.500 -0.350 0.000 1.659 77 K HN 0.060 nan 8.250 nan 0.000 0.435 78 c N 2.593 121.017 118.600 -0.294 0.000 2.389 78 c HA -0.163 4.407 4.570 -0.000 0.000 0.294 78 c C 1.025 175.065 174.090 -0.083 0.000 1.318 78 c CA 0.853 57.089 56.329 -0.155 0.000 1.822 78 c CB -1.643 40.799 42.510 -0.113 0.000 1.938 78 c HN 0.567 nan 8.230 nan 0.000 0.531 79 H N 0.467 119.444 119.070 -0.154 0.000 3.012 79 H HA -0.158 4.398 4.556 -0.000 0.000 0.292 79 H C 0.950 176.220 175.328 -0.097 0.000 1.074 79 H CA 1.332 57.300 56.048 -0.132 0.000 1.187 79 H CB -1.675 28.026 29.762 -0.101 0.000 1.329 79 H HN 0.719 nan 8.280 nan 0.000 0.343 80 S N -0.428 115.276 115.700 0.006 0.000 2.624 80 S HA 0.364 4.834 4.470 -0.000 0.000 0.263 80 S C 1.320 175.929 174.600 0.016 0.000 1.287 80 S CA -0.459 57.750 58.200 0.014 0.000 0.990 80 S CB 1.143 64.351 63.200 0.015 0.000 0.950 80 S HN 0.337 nan 8.310 nan 0.000 0.561 81 R N 0.682 121.200 120.500 0.030 0.000 2.816 81 R HA 0.259 4.599 4.340 -0.000 0.000 0.382 81 R C -0.793 175.541 176.300 0.056 0.000 1.140 81 R CA 0.021 56.144 56.100 0.038 0.000 1.050 81 R CB 0.414 30.730 30.300 0.025 0.000 1.396 81 R HN 0.547 nan 8.270 nan 0.000 0.583 82 E N 1.364 121.609 120.200 0.075 0.000 2.460 82 E HA 0.250 4.600 4.350 -0.000 0.000 0.249 82 E C -1.065 175.613 176.600 0.131 0.000 0.962 82 E CA -0.531 55.922 56.400 0.088 0.000 0.787 82 E CB 1.190 30.931 29.700 0.068 0.000 1.341 82 E HN 0.184 nan 8.360 nan 0.000 0.407 83 N N 1.436 120.231 118.700 0.157 0.000 2.272 83 N HA 0.388 5.128 4.740 -0.000 0.000 0.305 83 N C -1.316 174.303 175.510 0.180 0.000 1.103 83 N CA -0.606 52.572 53.050 0.213 0.000 0.791 83 N CB 2.888 41.566 38.487 0.319 0.000 1.356 83 N HN 0.158 nan 8.380 nan 0.000 0.486 84 V N 3.520 123.520 119.914 0.144 0.000 2.439 84 V HA 0.471 4.591 4.120 -0.000 0.000 0.277 84 V C -0.940 175.131 176.094 -0.039 0.000 1.008 84 V CA -0.697 61.674 62.300 0.119 0.000 0.846 84 V CB -0.397 31.449 31.823 0.038 0.000 1.031 84 V HN 0.612 nan 8.190 nan 0.000 0.441 85 F N 6.163 125.844 119.950 -0.448 0.000 2.410 85 F HA 0.985 5.512 4.527 -0.000 0.000 0.324 85 F C -0.394 175.115 175.800 -0.485 0.000 1.093 85 F CA -0.758 56.795 58.000 -0.745 0.000 1.028 85 F CB 1.130 39.495 39.000 -1.057 0.000 1.309 85 F HN 0.483 nan 8.300 nan 0.000 0.499 86 F N -1.708 118.111 119.950 -0.218 0.000 3.461 86 F HA 0.590 5.117 4.527 -0.000 0.000 0.328 86 F C -1.605 174.057 175.800 -0.229 0.000 1.160 86 F CA -1.926 55.900 58.000 -0.291 0.000 0.879 86 F CB 0.582 39.441 39.000 -0.235 0.000 1.559 86 F HN 0.547 nan 8.300 nan 0.000 0.510 87 Q N -0.222 119.622 119.800 0.073 0.000 2.416 87 Q HA 0.510 4.849 4.340 -0.000 0.000 0.279 87 Q C -0.809 174.937 176.000 -0.422 0.000 1.101 87 Q CA -1.371 54.365 55.803 -0.112 0.000 0.830 87 Q CB 2.273 30.953 28.738 -0.096 0.000 1.402 87 Q HN 0.781 nan 8.270 nan 0.000 0.445 88 S N 1.125 116.556 115.700 -0.449 0.000 2.737 88 S HA -0.095 4.375 4.470 -0.000 0.000 0.315 88 S C 0.731 175.084 174.600 -0.412 0.000 1.236 88 S CA 0.106 57.986 58.200 -0.532 0.000 1.093 88 S CB 0.281 63.328 63.200 -0.254 0.000 0.832 88 S HN 0.447 nan 8.310 nan 0.000 0.507 89 Q N 2.853 122.362 119.800 -0.485 0.000 2.515 89 Q HA -0.012 4.328 4.340 -0.000 0.000 0.212 89 Q C 0.625 176.483 176.000 -0.237 0.000 0.970 89 Q CA 0.453 56.033 55.803 -0.372 0.000 0.941 89 Q CB -0.117 28.374 28.738 -0.410 0.000 0.998 89 Q HN 0.768 nan 8.270 nan 0.000 0.518 90 Q N 1.800 121.479 119.800 -0.202 0.000 2.348 90 Q HA 0.032 4.372 4.340 -0.000 0.000 0.251 90 Q C -0.397 175.534 176.000 -0.115 0.000 1.113 90 Q CA -0.296 55.427 55.803 -0.133 0.000 0.902 90 Q CB 0.428 29.105 28.738 -0.102 0.000 1.333 90 Q HN -0.082 nan 8.270 nan 0.000 0.457 91 R N 3.605 124.042 120.500 -0.105 0.000 4.045 91 R HA 0.061 4.401 4.340 -0.000 0.000 0.174 91 R C -0.116 176.145 176.300 -0.065 0.000 1.805 91 R CA 0.274 56.321 56.100 -0.087 0.000 1.368 91 R CB -0.924 29.327 30.300 -0.081 0.000 1.362 91 R HN 0.487 nan 8.270 nan 0.000 0.777 92 R N 0.243 120.707 120.500 -0.060 0.000 2.828 92 R HA 0.234 4.574 4.340 -0.000 0.000 0.264 92 R C 0.762 177.040 176.300 -0.037 0.000 1.022 92 R CA -0.619 55.455 56.100 -0.044 0.000 1.021 92 R CB 1.359 31.635 30.300 -0.040 0.000 1.163 92 R HN 0.087 nan 8.270 nan 0.000 0.494 93 K N 0.713 121.096 120.400 -0.028 0.000 1.995 93 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 93 K C 1.092 177.682 176.600 -0.017 0.000 1.041 93 K CA 1.643 57.917 56.287 -0.022 0.000 0.942 93 K CB -0.059 32.431 32.500 -0.017 0.000 0.731 93 K HN 0.697 nan 8.250 nan 0.000 0.439 94 D N 1.254 121.647 120.400 -0.013 0.000 2.354 94 D HA -0.099 4.541 4.640 -0.000 0.000 0.216 94 D C 0.170 176.467 176.300 -0.004 0.000 0.970 94 D CA 0.642 54.638 54.000 -0.007 0.000 0.905 94 D CB -0.705 40.092 40.800 -0.005 0.000 0.903 94 D HN 0.023 nan 8.370 nan 0.000 0.508 95 T N 1.409 115.957 114.554 -0.011 0.000 2.939 95 T HA 0.119 4.468 4.350 -0.000 0.000 0.319 95 T C 0.827 175.531 174.700 0.007 0.000 1.082 95 T CA 0.122 62.218 62.100 -0.007 0.000 1.133 95 T CB 0.980 69.832 68.868 -0.027 0.000 1.019 95 T HN 0.319 nan 8.240 nan 0.000 0.548 96 S N 1.954 117.670 115.700 0.027 0.000 2.681 96 S HA 0.458 4.928 4.470 -0.000 0.000 0.270 96 S C 0.403 175.034 174.600 0.053 0.000 1.209 96 S CA -1.001 57.225 58.200 0.043 0.000 0.988 96 S CB 0.674 63.911 63.200 0.062 0.000 1.006 96 S HN 0.648 nan 8.310 nan 0.000 0.558 97 M N 1.554 121.192 119.600 0.062 0.000 2.989 97 M HA 0.259 4.739 4.480 -0.000 0.000 0.307 97 M C -1.084 175.286 176.300 0.115 0.000 1.224 97 M CA -0.311 55.031 55.300 0.069 0.000 0.984 97 M CB 0.305 32.935 32.600 0.049 0.000 1.264 97 M HN 0.397 nan 8.290 nan 0.000 0.525 98 V N 1.229 121.246 119.914 0.171 0.000 2.686 98 V HA 0.386 4.506 4.120 -0.000 0.000 0.295 98 V C 0.272 176.569 176.094 0.339 0.000 1.057 98 V CA -0.830 61.600 62.300 0.218 0.000 1.012 98 V CB 1.199 33.137 31.823 0.192 0.000 1.006 98 V HN 0.372 nan 8.190 nan 0.000 0.477 99 L N 2.684 124.080 121.223 0.289 0.000 2.357 99 L HA 0.573 4.913 4.340 -0.000 0.000 0.273 99 L C -0.985 176.092 176.870 0.345 0.000 1.080 99 L CA -0.274 54.712 54.840 0.242 0.000 0.803 99 L CB 0.628 42.622 42.059 -0.108 0.000 1.174 99 L HN 0.396 nan 8.230 nan 0.000 0.443 100 F N 1.826 121.697 119.950 -0.133 0.000 2.427 100 F HA 0.546 5.073 4.527 -0.000 0.000 0.348 100 F C -0.111 175.428 175.800 -0.434 0.000 1.125 100 F CA -0.903 57.058 58.000 -0.064 0.000 0.989 100 F CB 0.997 40.136 39.000 0.232 0.000 1.165 100 F HN 0.135 nan 8.300 nan 0.000 0.442 101 F N 1.677 121.363 119.950 -0.439 0.000 2.411 101 F HA 0.789 5.316 4.527 -0.000 0.000 0.324 101 F C -0.037 175.589 175.800 -0.291 0.000 1.086 101 F CA -1.548 56.124 58.000 -0.546 0.000 1.028 101 F CB 0.946 39.292 39.000 -1.090 0.000 1.284 101 F HN -0.019 nan 8.300 nan 0.000 0.501 102 V N 0.678 120.659 119.914 0.111 0.000 2.668 102 V HA 0.183 4.303 4.120 -0.000 0.000 0.304 102 V C -0.901 175.342 176.094 0.249 0.000 1.071 102 V CA -1.144 61.260 62.300 0.172 0.000 0.894 102 V CB 1.788 33.633 31.823 0.035 0.000 1.008 102 V HN 0.990 nan 8.190 nan 0.000 0.425 103 c N 5.988 124.753 118.600 0.275 0.000 2.627 103 c HA 0.317 4.887 4.570 -0.000 0.000 0.404 103 c C 1.820 175.982 174.090 0.120 0.000 1.340 103 c CA -0.234 56.206 56.329 0.185 0.000 1.758 103 c CB -0.972 41.608 42.510 0.116 0.000 2.501 103 c HN 0.897 nan 8.230 nan 0.000 0.588 104 L N 4.497 125.779 121.223 0.098 0.000 2.478 104 L HA 0.075 4.415 4.340 -0.000 0.000 0.223 104 L C 1.386 178.290 176.870 0.056 0.000 1.140 104 L CA 0.743 55.626 54.840 0.072 0.000 0.842 104 L CB -0.450 41.648 42.059 0.065 0.000 0.953 104 L HN 0.705 nan 8.230 nan 0.000 0.452 105 S N -0.707 115.024 115.700 0.052 0.000 2.256 105 S HA 0.277 4.747 4.470 -0.000 0.000 0.210 105 S C 0.348 174.965 174.600 0.028 0.000 1.329 105 S CA -0.100 58.121 58.200 0.034 0.000 1.267 105 S CB 0.484 63.699 63.200 0.025 0.000 1.086 105 S HN 0.604 nan 8.310 nan 0.000 0.468 106 C N -1.652 117.672 119.300 0.041 0.000 5.973 106 C HA 0.132 4.592 4.460 -0.000 0.000 0.244 106 C C 0.340 175.372 174.990 0.070 0.000 0.534 106 C CA 0.382 59.423 59.018 0.038 0.000 2.353 106 C CB -0.819 26.930 27.740 0.015 0.000 1.534 106 C HN 0.631 nan 8.230 nan 0.000 0.311 107 S N 0.988 116.748 115.700 0.100 0.000 3.777 107 S HA -0.072 4.398 4.470 -0.000 0.000 0.296 107 S C -0.458 174.244 174.600 0.171 0.000 1.173 107 S CA 1.039 59.310 58.200 0.118 0.000 0.824 107 S CB -2.129 61.124 63.200 0.089 0.000 0.932 107 S HN 1.324 nan 8.310 nan 0.000 0.571 108 H N 0.536 119.657 119.070 0.086 0.000 2.496 108 H HA 0.699 5.255 4.556 -0.000 0.000 0.342 108 H C 0.237 175.690 175.328 0.209 0.000 1.170 108 H CA -0.438 55.672 56.048 0.104 0.000 1.274 108 H CB 0.547 30.331 29.762 0.037 0.000 1.538 108 H HN 0.344 nan 8.280 nan 0.000 0.542 109 I N 6.155 126.420 120.570 -0.508 0.000 2.523 109 I HA 0.146 4.316 4.170 -0.000 0.000 0.281 109 I C -0.677 175.343 176.117 -0.162 0.000 1.126 109 I CA -0.395 60.796 61.300 -0.181 0.000 1.187 109 I CB -0.475 37.480 38.000 -0.075 0.000 1.478 109 I HN 0.333 nan 8.210 nan 0.000 0.522 110 F N 1.632 121.470 119.950 -0.188 0.000 2.385 110 F HA 0.719 5.246 4.527 -0.000 0.000 0.336 110 F C 0.313 176.096 175.800 -0.029 0.000 1.100 110 F CA -0.503 57.429 58.000 -0.113 0.000 1.116 110 F CB 0.664 39.627 39.000 -0.061 0.000 1.166 110 F HN -0.002 nan 8.300 nan 0.000 0.511 111 T N 0.739 115.220 114.554 -0.121 0.000 2.910 111 T HA 0.210 4.560 4.350 -0.000 0.000 0.279 111 T C 0.257 174.913 174.700 -0.074 0.000 0.989 111 T CA -0.668 61.331 62.100 -0.168 0.000 0.968 111 T CB 1.576 70.211 68.868 -0.389 0.000 1.135 111 T HN 0.713 nan 8.240 nan 0.000 0.562 112 S N 0.230 115.985 115.700 0.090 0.000 2.574 112 S HA 0.106 4.575 4.470 -0.000 0.000 0.242 112 S C -0.191 174.435 174.600 0.043 0.000 0.982 112 S CA -0.510 57.734 58.200 0.074 0.000 0.977 112 S CB -0.495 62.858 63.200 0.255 0.000 0.814 112 S HN 0.475 nan 8.310 nan 0.000 0.464 113 D N 2.753 123.150 120.400 -0.006 0.000 2.479 113 D HA 0.015 4.654 4.640 -0.000 0.000 0.253 113 D C 1.084 177.384 176.300 0.001 0.000 1.278 113 D CA 0.330 54.327 54.000 -0.006 0.000 1.145 113 D CB 0.488 41.264 40.800 -0.040 0.000 1.118 113 D HN 0.574 nan 8.370 nan 0.000 0.513 114 Q N 0.834 120.643 119.800 0.015 0.000 2.439 114 Q HA -0.143 4.197 4.340 -0.000 0.000 0.211 114 Q C 1.387 177.391 176.000 0.007 0.000 0.978 114 Q CA 0.907 56.715 55.803 0.010 0.000 0.897 114 Q CB 0.252 29.000 28.738 0.017 0.000 0.956 114 Q HN 0.330 nan 8.270 nan 0.000 0.483 115 K N 0.070 120.474 120.400 0.008 0.000 2.314 115 K HA 0.026 4.346 4.320 -0.000 0.000 0.198 115 K C 0.133 176.733 176.600 0.001 0.000 1.045 115 K CA 0.156 56.446 56.287 0.006 0.000 0.988 115 K CB 0.396 32.902 32.500 0.009 0.000 0.783 115 K HN 0.129 nan 8.250 nan 0.000 0.484 116 N N 1.549 120.247 118.700 -0.003 0.000 2.776 116 N HA -0.158 4.582 4.740 -0.000 0.000 0.249 116 N C -0.765 174.742 175.510 -0.005 0.000 1.111 116 N CA 0.999 54.046 53.050 -0.006 0.000 0.711 116 N CB -1.135 37.349 38.487 -0.005 0.000 1.065 116 N HN 0.311 nan 8.380 nan 0.000 0.556 117 K N 0.000 120.397 120.400 -0.004 0.000 2.780 117 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 117 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 117 K CB 0.000 32.503 32.500 0.004 0.000 1.064 117 K HN 0.000 nan 8.250 nan 0.000 0.543