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 1ic5_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGPS LVKPSQTLSL TcSVTGDSIT SDYWSWIRKF PGNRLEYMGY DATA SEQUENCE VSYSGSTYYN PSLKSRISIT RDTSKNQYYL DLNSVTTEDT ATYYcANWAG DATA SEQUENCE DYWGQGTLVT VSAA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.242 176.300 -0.097 0.000 2.045 1 D CA 0.000 53.975 54.000 -0.041 0.000 0.868 1 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 2 V N 1.869 121.648 119.914 -0.225 0.000 2.583 2 V HA 0.361 4.481 4.120 0.001 0.000 0.287 2 V C 0.234 176.207 176.094 -0.201 0.000 1.051 2 V CA 0.084 62.201 62.300 -0.305 0.000 1.010 2 V CB 1.364 32.748 31.823 -0.733 0.000 0.988 2 V HN 0.424 nan 8.190 nan 0.000 0.478 3 Q N 2.894 122.634 119.800 -0.100 0.000 2.372 3 Q HA 0.603 4.943 4.340 0.001 0.000 0.273 3 Q C -1.953 174.045 176.000 -0.003 0.000 1.078 3 Q CA -0.850 54.938 55.803 -0.025 0.000 0.806 3 Q CB 2.286 31.022 28.738 -0.003 0.000 1.332 3 Q HN 0.529 nan 8.270 nan 0.000 0.435 4 L N 2.427 123.679 121.223 0.048 0.000 2.346 4 L HA 0.498 4.839 4.340 0.001 0.000 0.274 4 L C -0.824 176.063 176.870 0.028 0.000 1.007 4 L CA -0.340 54.521 54.840 0.035 0.000 0.818 4 L CB 1.864 43.979 42.059 0.093 0.000 1.284 4 L HN 0.544 nan 8.230 nan 0.000 0.424 5 Q N 1.408 121.198 119.800 -0.016 0.000 2.263 5 Q HA 0.499 4.839 4.340 0.001 0.000 0.266 5 Q C -1.467 174.531 176.000 -0.003 0.000 1.002 5 Q CA -0.533 55.275 55.803 0.008 0.000 0.790 5 Q CB 1.638 30.380 28.738 0.007 0.000 1.272 5 Q HN 0.506 nan 8.270 nan 0.000 0.435 6 E N 1.057 121.283 120.200 0.043 0.000 2.343 6 E HA 0.666 5.016 4.350 0.001 0.000 0.269 6 E C -0.819 175.819 176.600 0.063 0.000 1.047 6 E CA -0.081 56.373 56.400 0.089 0.000 0.874 6 E CB 1.266 31.063 29.700 0.163 0.000 1.033 6 E HN 0.607 nan 8.360 nan 0.000 0.409 7 S N 0.263 116.001 115.700 0.064 0.000 2.556 7 S HA 0.933 5.403 4.470 0.001 0.000 0.271 7 S C -0.113 174.495 174.600 0.013 0.000 1.135 7 S CA -0.463 57.756 58.200 0.031 0.000 0.858 7 S CB 2.018 65.232 63.200 0.023 0.000 1.114 7 S HN 0.885 nan 8.310 nan 0.000 0.468 8 G N 0.823 109.616 108.800 -0.012 0.000 2.368 8 G HA2 0.408 4.368 3.960 0.001 0.000 0.302 8 G HA3 0.408 4.368 3.960 0.001 0.000 0.302 8 G C -3.379 171.489 174.900 -0.053 0.000 1.329 8 G CA -0.517 44.555 45.100 -0.046 0.000 0.935 8 G HN 0.804 nan 8.290 nan 0.000 0.590 9 P HA 0.378 nan 4.420 nan 0.000 0.274 9 P C 0.659 177.925 177.300 -0.058 0.000 1.246 9 P CA 0.368 63.433 63.100 -0.057 0.000 0.795 9 P CB 1.589 33.251 31.700 -0.065 0.000 1.006 10 S N -0.068 115.609 115.700 -0.038 0.000 2.540 10 S HA 0.209 4.679 4.470 0.001 0.000 0.222 10 S C 0.428 175.015 174.600 -0.021 0.000 1.008 10 S CA -0.362 57.821 58.200 -0.027 0.000 0.939 10 S CB 0.111 63.303 63.200 -0.013 0.000 0.865 10 S HN 0.429 nan 8.310 nan 0.000 0.499 11 L N 2.722 123.929 121.223 -0.026 0.000 2.438 11 L HA 0.738 5.079 4.340 0.001 0.000 0.270 11 L C -1.332 175.521 176.870 -0.028 0.000 0.972 11 L CA -0.796 54.033 54.840 -0.018 0.000 0.831 11 L CB 2.066 44.119 42.059 -0.011 0.000 1.273 11 L HN 0.265 nan 8.230 nan 0.000 0.405 12 V N 1.340 121.237 119.914 -0.027 0.000 3.102 12 V HA 0.661 4.781 4.120 0.001 0.000 0.312 12 V C -0.894 175.188 176.094 -0.020 0.000 1.135 12 V CA -1.013 61.266 62.300 -0.034 0.000 1.022 12 V CB 2.271 34.061 31.823 -0.055 0.000 1.056 12 V HN 0.631 nan 8.190 nan 0.000 0.436 13 K N 1.354 121.741 120.400 -0.022 0.000 2.123 13 K HA 0.603 4.923 4.320 0.001 0.000 0.248 13 K C -2.829 173.764 176.600 -0.012 0.000 0.969 13 K CA -2.100 54.179 56.287 -0.014 0.000 0.882 13 K CB 1.455 33.946 32.500 -0.016 0.000 1.080 13 K HN 0.527 nan 8.250 nan 0.000 0.441 14 P HA 0.040 nan 4.420 nan 0.000 0.266 14 P C -0.228 177.067 177.300 -0.009 0.000 1.195 14 P CA 0.376 63.474 63.100 -0.002 0.000 0.768 14 P CB 0.516 32.218 31.700 0.002 0.000 0.838 15 S N -1.490 114.204 115.700 -0.010 0.000 2.857 15 S HA -0.204 4.266 4.470 0.001 0.000 0.268 15 S C 0.674 175.260 174.600 -0.023 0.000 1.297 15 S CA 1.554 59.745 58.200 -0.014 0.000 1.280 15 S CB -1.730 61.463 63.200 -0.013 0.000 1.562 15 S HN 0.847 nan 8.310 nan 0.000 0.661 16 Q N 0.160 119.943 119.800 -0.028 0.000 2.204 16 Q HA 0.665 5.005 4.340 0.001 0.000 0.175 16 Q C -0.359 175.610 176.000 -0.051 0.000 1.020 16 Q CA -0.572 55.208 55.803 -0.039 0.000 1.078 16 Q CB 0.420 29.133 28.738 -0.042 0.000 1.228 16 Q HN 0.145 nan 8.270 nan 0.000 0.550 17 T N 1.594 116.110 114.554 -0.065 0.000 2.756 17 T HA 0.342 4.693 4.350 0.001 0.000 0.290 17 T C -0.854 173.780 174.700 -0.109 0.000 0.985 17 T CA -0.599 61.451 62.100 -0.083 0.000 0.955 17 T CB 0.576 69.394 68.868 -0.082 0.000 0.930 17 T HN 0.421 nan 8.240 nan 0.000 0.451 18 L N 4.108 125.249 121.223 -0.138 0.000 2.367 18 L HA 0.515 4.856 4.340 0.001 0.000 0.275 18 L C -0.199 176.534 176.870 -0.228 0.000 1.129 18 L CA 0.549 55.271 54.840 -0.197 0.000 0.839 18 L CB 0.612 42.512 42.059 -0.265 0.000 1.133 18 L HN 0.493 nan 8.230 nan 0.000 0.453 19 S N 6.063 121.631 115.700 -0.220 0.000 2.605 19 S HA 0.716 5.187 4.470 0.001 0.000 0.308 19 S C -0.694 173.773 174.600 -0.220 0.000 1.113 19 S CA -0.574 57.500 58.200 -0.209 0.000 1.049 19 S CB 1.055 64.168 63.200 -0.145 0.000 1.001 19 S HN 0.559 nan 8.310 nan 0.000 0.480 20 L N 1.950 123.002 121.223 -0.285 0.000 2.333 20 L HA 0.758 5.098 4.340 0.001 0.000 0.263 20 L C 0.111 176.974 176.870 -0.012 0.000 1.014 20 L CA -0.745 53.962 54.840 -0.222 0.000 0.820 20 L CB 2.365 44.160 42.059 -0.440 0.000 1.352 20 L HN 0.615 nan 8.230 nan 0.000 0.421 21 T N -0.850 113.779 114.554 0.125 0.000 2.893 21 T HA 0.411 4.761 4.350 0.001 0.000 0.291 21 T C -1.226 173.544 174.700 0.117 0.000 1.028 21 T CA -0.483 61.732 62.100 0.192 0.000 0.995 21 T CB 1.594 70.623 68.868 0.268 0.000 1.051 21 T HN 0.656 nan 8.240 nan 0.000 0.470 22 c N 4.154 122.663 118.600 -0.152 0.000 2.293 22 c HA 0.736 5.307 4.570 0.001 0.000 0.323 22 c C 0.146 174.013 174.090 -0.371 0.000 1.240 22 c CA -0.388 55.698 56.329 -0.406 0.000 1.497 22 c CB -0.575 41.288 42.510 -1.078 0.000 2.171 22 c HN 0.957 nan 8.230 nan 0.000 0.465 23 S N 4.022 119.600 115.700 -0.204 0.000 2.475 23 S HA 0.496 4.967 4.470 0.001 0.000 0.281 23 S C -0.178 174.322 174.600 -0.167 0.000 1.198 23 S CA -0.418 57.684 58.200 -0.163 0.000 1.063 23 S CB 1.193 64.344 63.200 -0.082 0.000 0.972 23 S HN 0.665 nan 8.310 nan 0.000 0.486 24 V N 4.013 123.807 119.914 -0.199 0.000 2.472 24 V HA 0.623 4.743 4.120 0.001 0.000 0.290 24 V C 0.362 176.388 176.094 -0.113 0.000 1.037 24 V CA -0.588 61.598 62.300 -0.190 0.000 0.908 24 V CB 1.689 33.297 31.823 -0.359 0.000 0.985 24 V HN 1.019 nan 8.190 nan 0.000 0.454 25 T N 0.318 114.827 114.554 -0.076 0.000 2.907 25 T HA 0.731 5.082 4.350 0.001 0.000 0.292 25 T C 0.703 175.373 174.700 -0.051 0.000 1.043 25 T CA 0.017 62.086 62.100 -0.052 0.000 1.003 25 T CB 1.823 70.668 68.868 -0.037 0.000 1.084 25 T HN 1.498 nan 8.240 nan 0.000 0.483 26 G N 0.712 109.490 108.800 -0.037 0.000 2.234 26 G HA2 -0.091 3.869 3.960 0.001 0.000 0.235 26 G HA3 -0.091 3.869 3.960 0.001 0.000 0.235 26 G C -0.275 174.613 174.900 -0.020 0.000 0.997 26 G CA 0.321 45.401 45.100 -0.034 0.000 0.623 26 G HN 1.065 nan 8.290 nan 0.000 0.514 27 D N -0.773 119.625 120.400 -0.004 0.000 2.653 27 D HA 0.547 5.187 4.640 0.001 0.000 0.258 27 D C -0.112 176.219 176.300 0.052 0.000 1.252 27 D CA 0.529 54.548 54.000 0.031 0.000 0.777 27 D CB 1.131 41.960 40.800 0.049 0.000 1.339 27 D HN 0.396 nan 8.370 nan 0.000 0.422 28 S N 0.448 116.191 115.700 0.071 0.000 2.592 28 S HA 0.244 4.714 4.470 0.001 0.000 0.271 28 S C 1.991 176.676 174.600 0.143 0.000 1.326 28 S CA -0.356 57.885 58.200 0.070 0.000 1.024 28 S CB 0.276 63.514 63.200 0.065 0.000 0.921 28 S HN 0.425 nan 8.310 nan 0.000 0.527 29 I N 1.798 122.405 120.570 0.061 0.000 2.614 29 I HA -0.021 4.149 4.170 0.001 0.000 0.258 29 I C 2.048 178.384 176.117 0.365 0.000 1.189 29 I CA 1.481 62.847 61.300 0.110 0.000 1.462 29 I CB -1.370 36.462 38.000 -0.280 0.000 1.092 29 I HN 0.765 nan 8.210 nan 0.000 0.442 30 T N -2.315 112.373 114.554 0.223 0.000 3.155 30 T HA 0.042 4.392 4.350 0.001 0.000 0.264 30 T C 1.449 176.273 174.700 0.207 0.000 1.160 30 T CA 1.007 63.236 62.100 0.216 0.000 1.075 30 T CB -0.465 68.487 68.868 0.139 0.000 0.921 30 T HN 0.371 nan 8.240 nan 0.000 0.533 31 S N 0.806 116.636 115.700 0.217 0.000 2.572 31 S HA 0.283 4.753 4.470 0.001 0.000 0.228 31 S C -0.184 174.451 174.600 0.059 0.000 0.963 31 S CA -0.551 57.722 58.200 0.122 0.000 0.939 31 S CB 0.041 63.301 63.200 0.101 0.000 0.804 31 S HN 0.576 nan 8.310 nan 0.000 0.480 32 D N -0.828 119.619 120.400 0.078 0.000 2.759 32 D HA 0.326 4.967 4.640 0.001 0.000 0.321 32 D C -1.757 174.360 176.300 -0.305 0.000 1.267 32 D CA -0.463 53.344 54.000 -0.321 0.000 0.933 32 D CB 1.016 41.306 40.800 -0.850 0.000 1.431 32 D HN -0.107 nan 8.370 nan 0.000 0.504 33 Y N -0.213 119.646 120.300 -0.736 0.000 2.420 33 Y HA 0.527 5.077 4.550 0.001 0.000 0.334 33 Y C -0.280 175.110 175.900 -0.850 0.000 1.094 33 Y CA -1.092 56.686 58.100 -0.536 0.000 1.126 33 Y CB 1.015 39.186 38.460 -0.482 0.000 1.217 33 Y HN 0.198 nan 8.280 nan 0.000 0.462 34 W N 1.005 122.320 121.300 0.024 0.000 2.819 34 W HA 0.643 5.304 4.660 0.001 0.000 0.337 34 W C -0.434 176.031 176.519 -0.089 0.000 1.077 34 W CA -0.664 56.509 57.345 -0.286 0.000 1.226 34 W CB 2.118 30.867 29.460 -1.184 0.000 1.419 34 W HN 0.479 nan 8.180 nan 0.000 0.502 35 S N 0.576 116.388 115.700 0.187 0.000 2.685 35 S HA 0.760 5.231 4.470 0.001 0.000 0.282 35 S C -1.921 172.668 174.600 -0.018 0.000 1.159 35 S CA -0.957 57.382 58.200 0.233 0.000 0.833 35 S CB 1.510 64.849 63.200 0.231 0.000 1.151 35 S HN 0.453 nan 8.310 nan 0.000 0.485 36 W N 0.270 121.672 121.300 0.171 0.000 2.683 36 W HA 0.751 5.412 4.660 0.001 0.000 0.329 36 W C -1.116 175.359 176.519 -0.072 0.000 1.037 36 W CA -0.435 56.982 57.345 0.121 0.000 1.232 36 W CB 1.588 31.178 29.460 0.217 0.000 1.390 36 W HN 0.583 nan 8.180 nan 0.000 0.465 37 I N 3.559 124.237 120.570 0.179 0.000 2.689 37 I HA 0.557 4.727 4.170 0.001 0.000 0.299 37 I C -0.262 175.970 176.117 0.192 0.000 1.059 37 I CA -1.186 60.155 61.300 0.069 0.000 1.055 37 I CB 2.009 39.991 38.000 -0.030 0.000 1.243 37 I HN 0.397 nan 8.210 nan 0.000 0.425 38 R N 3.736 124.230 120.500 -0.010 0.000 2.744 38 R HA 0.674 5.015 4.340 0.001 0.000 0.279 38 R C -1.329 174.786 176.300 -0.308 0.000 0.977 38 R CA -1.034 54.879 56.100 -0.311 0.000 0.906 38 R CB 2.072 31.837 30.300 -0.892 0.000 1.197 38 R HN 0.489 nan 8.270 nan 0.000 0.463 39 K N 3.436 123.671 120.400 -0.274 0.000 2.394 39 K HA 0.277 4.598 4.320 0.001 0.000 0.260 39 K C -1.275 175.147 176.600 -0.296 0.000 0.967 39 K CA -0.623 55.562 56.287 -0.171 0.000 0.855 39 K CB 0.806 33.373 32.500 0.112 0.000 1.101 39 K HN 0.413 nan 8.250 nan 0.000 0.433 40 F N 4.345 124.300 119.950 0.008 0.000 2.406 40 F HA 0.212 4.740 4.527 0.002 0.000 0.327 40 F C -0.995 174.816 175.800 0.018 0.000 1.153 40 F CA -1.934 56.067 58.000 0.002 0.000 1.218 40 F CB 0.305 39.311 39.000 0.009 0.000 1.215 40 F HN 0.558 nan 8.300 nan 0.000 0.570 41 P HA -0.116 nan 4.420 nan 0.000 0.219 41 P C 0.785 178.152 177.300 0.113 0.000 1.144 41 P CA 1.329 64.508 63.100 0.130 0.000 0.806 41 P CB -0.031 31.734 31.700 0.108 0.000 0.771 42 G N -0.438 108.435 108.800 0.121 0.000 4.178 42 G HA2 0.111 4.072 3.960 0.001 0.000 0.287 42 G HA3 0.111 4.072 3.960 0.001 0.000 0.287 42 G C 0.024 174.972 174.900 0.081 0.000 1.293 42 G CA -0.313 44.834 45.100 0.079 0.000 1.393 42 G HN -0.005 nan 8.290 nan 0.000 0.623 43 N N -0.402 118.349 118.700 0.085 0.000 2.782 43 N HA -0.163 4.577 4.740 0.001 0.000 0.251 43 N C 0.462 176.031 175.510 0.099 0.000 1.101 43 N CA 0.890 53.984 53.050 0.073 0.000 0.764 43 N CB -0.674 37.841 38.487 0.046 0.000 1.122 43 N HN 0.645 nan 8.380 nan 0.000 0.561 44 R N 0.857 121.454 120.500 0.162 0.000 2.265 44 R HA 0.385 4.726 4.340 0.001 0.000 0.319 44 R C -0.601 175.838 176.300 0.231 0.000 1.006 44 R CA -0.491 55.735 56.100 0.210 0.000 0.880 44 R CB 0.581 31.024 30.300 0.238 0.000 1.077 44 R HN -0.077 nan 8.270 nan 0.000 0.454 45 L N 3.027 124.354 121.223 0.173 0.000 2.331 45 L HA 0.467 4.807 4.340 0.001 0.000 0.275 45 L C -0.347 176.634 176.870 0.185 0.000 1.022 45 L CA -0.256 54.662 54.840 0.129 0.000 0.812 45 L CB 1.531 43.655 42.059 0.109 0.000 1.257 45 L HN 0.744 nan 8.230 nan 0.000 0.435 46 E N 2.020 122.308 120.200 0.148 0.000 2.274 46 E HA 0.173 4.523 4.350 0.001 0.000 0.269 46 E C -1.847 174.884 176.600 0.217 0.000 0.891 46 E CA -0.583 55.952 56.400 0.226 0.000 0.784 46 E CB 1.347 31.225 29.700 0.297 0.000 1.225 46 E HN 0.466 nan 8.360 nan 0.000 0.412 47 Y N 5.287 125.690 120.300 0.172 0.000 2.436 47 Y HA 0.119 4.670 4.550 0.001 0.000 0.343 47 Y C 1.093 177.137 175.900 0.240 0.000 1.008 47 Y CA 0.312 58.528 58.100 0.192 0.000 1.241 47 Y CB 0.726 39.286 38.460 0.167 0.000 1.153 47 Y HN 0.696 nan 8.280 nan 0.000 0.521 48 M N 3.429 123.219 119.600 0.316 0.000 2.325 48 M HA 0.235 4.716 4.480 0.001 0.000 0.265 48 M C 0.945 177.552 176.300 0.512 0.000 1.094 48 M CA 1.148 56.675 55.300 0.379 0.000 1.161 48 M CB 0.195 32.993 32.600 0.330 0.000 1.358 48 M HN 0.789 nan 8.290 nan 0.000 0.446 49 G N -0.750 108.420 108.800 0.616 0.000 2.313 49 G HA2 0.387 4.347 3.960 0.001 0.000 0.296 49 G HA3 0.387 4.347 3.960 0.001 0.000 0.296 49 G C -2.288 173.051 174.900 0.732 0.000 1.356 49 G CA -0.857 44.635 45.100 0.653 0.000 0.833 49 G HN 0.305 nan 8.290 nan 0.000 0.552 50 Y N -1.770 118.815 120.300 0.475 0.000 2.625 50 Y HA 0.793 5.344 4.550 0.001 0.000 0.338 50 Y C -0.638 175.404 175.900 0.236 0.000 1.123 50 Y CA -1.660 56.680 58.100 0.400 0.000 1.046 50 Y CB 1.380 40.140 38.460 0.500 0.000 1.299 50 Y HN 0.780 nan 8.280 nan 0.000 0.464 51 V N 1.615 121.738 119.914 0.348 0.000 2.483 51 V HA 0.764 4.884 4.120 0.001 0.000 0.295 51 V C 0.084 176.230 176.094 0.087 0.000 1.035 51 V CA -0.329 62.049 62.300 0.130 0.000 0.896 51 V CB 0.722 32.627 31.823 0.138 0.000 0.986 51 V HN 1.042 nan 8.190 nan 0.000 0.447 52 S N 3.003 118.611 115.700 -0.155 0.000 2.768 52 S HA 0.484 4.955 4.470 0.001 0.000 0.300 52 S C 0.777 175.175 174.600 -0.335 0.000 1.122 52 S CA -0.108 57.707 58.200 -0.641 0.000 0.995 52 S CB 0.902 63.514 63.200 -0.979 0.000 1.195 52 S HN 0.954 nan 8.310 nan 0.000 0.547 53 Y N 0.142 120.226 120.300 -0.360 0.000 2.352 53 Y HA 0.064 4.614 4.550 0.001 0.000 0.292 53 Y C 2.212 178.090 175.900 -0.037 0.000 1.136 53 Y CA 1.051 59.133 58.100 -0.029 0.000 1.227 53 Y CB -1.198 37.321 38.460 0.099 0.000 0.991 53 Y HN 0.639 nan 8.280 nan 0.000 0.545 54 S N -0.509 114.526 115.700 -1.107 0.000 2.561 54 S HA 0.287 4.757 4.470 0.001 0.000 0.225 54 S C 1.832 176.220 174.600 -0.353 0.000 0.977 54 S CA 0.499 58.212 58.200 -0.812 0.000 0.926 54 S CB -0.708 61.996 63.200 -0.827 0.000 0.769 54 S HN 1.128 nan 8.310 nan 0.000 0.533 55 G N 1.074 109.725 108.800 -0.249 0.000 2.213 55 G HA2 -0.272 3.689 3.960 0.001 0.000 0.236 55 G HA3 -0.272 3.689 3.960 0.001 0.000 0.236 55 G C 0.252 175.051 174.900 -0.168 0.000 0.991 55 G CA 0.135 45.153 45.100 -0.137 0.000 0.629 55 G HN 1.446 nan 8.290 nan 0.000 0.517 56 S N 0.533 116.089 115.700 -0.241 0.000 2.579 56 S HA 0.613 5.083 4.470 0.001 0.000 0.275 56 S C 0.279 174.679 174.600 -0.332 0.000 1.345 56 S CA 0.994 59.023 58.200 -0.285 0.000 1.031 56 S CB 1.548 64.573 63.200 -0.292 0.000 0.892 56 S HN 1.702 nan 8.310 nan 0.000 0.529 57 T N -0.274 113.977 114.554 -0.506 0.000 2.907 57 T HA 0.629 4.980 4.350 0.001 0.000 0.292 57 T C -1.489 172.601 174.700 -1.017 0.000 1.043 57 T CA -0.695 61.012 62.100 -0.654 0.000 1.003 57 T CB 0.804 69.257 68.868 -0.692 0.000 1.084 57 T HN 0.643 nan 8.240 nan 0.000 0.483 58 Y N 0.870 120.656 120.300 -0.855 0.000 2.329 58 Y HA 0.557 5.107 4.550 0.001 0.000 0.328 58 Y C -1.205 174.438 175.900 -0.428 0.000 0.992 58 Y CA -1.036 56.673 58.100 -0.652 0.000 1.151 58 Y CB 1.505 39.524 38.460 -0.735 0.000 1.150 58 Y HN 0.641 nan 8.280 nan 0.000 0.450 59 Y N 1.350 121.705 120.300 0.091 0.000 2.429 59 Y HA 0.299 4.849 4.550 0.001 0.000 0.342 59 Y C 0.196 176.192 175.900 0.160 0.000 1.004 59 Y CA -1.944 56.236 58.100 0.133 0.000 1.075 59 Y CB 1.218 39.729 38.460 0.084 0.000 1.214 59 Y HN 0.522 nan 8.280 nan 0.000 0.455 60 N N 3.864 122.791 118.700 0.380 0.000 2.497 60 N HA 0.105 4.846 4.740 0.001 0.000 0.268 60 N C -1.990 173.651 175.510 0.218 0.000 1.171 60 N CA -1.525 51.691 53.050 0.277 0.000 0.948 60 N CB 1.380 40.039 38.487 0.287 0.000 1.069 60 N HN 0.297 nan 8.380 nan 0.000 0.460 61 P HA -0.071 nan 4.420 nan 0.000 0.226 61 P C 1.144 178.510 177.300 0.111 0.000 1.153 61 P CA 0.853 64.031 63.100 0.129 0.000 0.777 61 P CB 0.060 31.823 31.700 0.105 0.000 0.794 62 S N -0.850 114.924 115.700 0.125 0.000 2.442 62 S HA -0.096 4.375 4.470 0.001 0.000 0.236 62 S C 1.660 176.323 174.600 0.105 0.000 1.007 62 S CA 0.858 59.123 58.200 0.108 0.000 0.965 62 S CB -1.161 62.114 63.200 0.125 0.000 0.773 62 S HN -0.043 nan 8.310 nan 0.000 0.504 63 L N 1.023 122.316 121.223 0.116 0.000 2.552 63 L HA 0.308 4.649 4.340 0.001 0.000 0.227 63 L C 1.122 178.023 176.870 0.052 0.000 1.146 63 L CA 0.796 55.690 54.840 0.090 0.000 0.858 63 L CB -1.459 40.652 42.059 0.087 0.000 0.969 63 L HN 0.370 nan 8.230 nan 0.000 0.451 64 K N -0.614 119.820 120.400 0.057 0.000 3.069 64 K HA -0.262 4.058 4.320 0.001 0.000 0.267 64 K C 0.709 177.321 176.600 0.019 0.000 1.082 64 K CA 0.592 56.902 56.287 0.038 0.000 0.782 64 K CB -1.715 30.803 32.500 0.029 0.000 1.230 64 K HN 0.211 nan 8.250 nan 0.000 0.488 65 S N -1.773 113.934 115.700 0.012 0.000 3.482 65 S HA -0.202 4.268 4.470 0.001 0.000 0.294 65 S C 0.701 175.260 174.600 -0.068 0.000 1.244 65 S CA 1.462 59.648 58.200 -0.023 0.000 0.911 65 S CB -0.581 62.622 63.200 0.004 0.000 1.070 65 S HN 0.523 nan 8.310 nan 0.000 0.614 66 R N 0.154 120.611 120.500 -0.073 0.000 2.334 66 R HA 0.389 4.729 4.340 0.001 0.000 0.216 66 R C 0.848 177.062 176.300 -0.144 0.000 0.905 66 R CA 0.258 56.309 56.100 -0.082 0.000 1.064 66 R CB 0.347 30.622 30.300 -0.042 0.000 1.046 66 R HN 0.637 nan 8.270 nan 0.000 0.508 67 I N -0.332 120.085 120.570 -0.255 0.000 2.577 67 I HA 0.329 4.500 4.170 0.001 0.000 0.305 67 I C -0.824 174.979 176.117 -0.525 0.000 0.986 67 I CA -0.501 60.586 61.300 -0.356 0.000 1.189 67 I CB 1.945 39.729 38.000 -0.360 0.000 1.355 67 I HN -0.114 nan 8.210 nan 0.000 0.476 68 S N 6.683 122.185 115.700 -0.329 0.000 2.546 68 S HA 0.631 5.102 4.470 0.001 0.000 0.272 68 S C -1.172 173.467 174.600 0.065 0.000 1.140 68 S CA -0.645 57.456 58.200 -0.163 0.000 0.920 68 S CB 1.308 64.473 63.200 -0.059 0.000 1.083 68 S HN 0.539 nan 8.310 nan 0.000 0.476 69 I N 4.002 124.765 120.570 0.321 0.000 2.418 69 I HA 0.473 4.643 4.170 0.001 0.000 0.287 69 I C -0.084 176.254 176.117 0.368 0.000 1.008 69 I CA -0.293 61.261 61.300 0.424 0.000 1.104 69 I CB 2.263 40.629 38.000 0.611 0.000 1.264 69 I HN 0.830 nan 8.210 nan 0.000 0.438 70 T N 3.336 118.117 114.554 0.377 0.000 2.865 70 T HA 0.778 5.129 4.350 0.001 0.000 0.294 70 T C -0.676 174.255 174.700 0.384 0.000 1.119 70 T CA -1.049 61.246 62.100 0.326 0.000 1.007 70 T CB 2.393 71.434 68.868 0.289 0.000 1.225 70 T HN 0.725 nan 8.240 nan 0.000 0.515 71 R N -0.052 120.623 120.500 0.291 0.000 2.774 71 R HA 0.674 5.014 4.340 0.001 0.000 0.272 71 R C -2.081 174.346 176.300 0.211 0.000 1.000 71 R CA -0.812 55.405 56.100 0.195 0.000 0.906 71 R CB 1.818 32.185 30.300 0.111 0.000 1.227 71 R HN 0.613 nan 8.270 nan 0.000 0.468 72 D N 1.197 121.686 120.400 0.150 0.000 2.420 72 D HA 0.192 4.832 4.640 0.001 0.000 0.255 72 D C 0.002 176.342 176.300 0.067 0.000 1.185 72 D CA -0.403 53.700 54.000 0.173 0.000 0.904 72 D CB 2.076 43.061 40.800 0.308 0.000 1.102 72 D HN 0.571 nan 8.370 nan 0.000 0.534 73 T N 0.883 115.474 114.554 0.062 0.000 2.867 73 T HA -0.129 4.222 4.350 0.001 0.000 0.268 73 T C 1.831 176.550 174.700 0.032 0.000 1.057 73 T CA 1.827 63.950 62.100 0.039 0.000 1.136 73 T CB 0.190 69.089 68.868 0.052 0.000 0.874 73 T HN 0.495 nan 8.240 nan 0.000 0.466 74 S N 0.611 116.336 115.700 0.042 0.000 2.470 74 S HA 0.101 4.572 4.470 0.001 0.000 0.225 74 S C 1.710 176.327 174.600 0.029 0.000 1.006 74 S CA 0.374 58.594 58.200 0.033 0.000 0.934 74 S CB -0.127 63.094 63.200 0.035 0.000 0.778 74 S HN 0.448 nan 8.310 nan 0.000 0.517 75 K N 0.676 121.099 120.400 0.038 0.000 2.379 75 K HA 0.235 4.556 4.320 0.001 0.000 0.194 75 K C 0.045 176.636 176.600 -0.015 0.000 1.031 75 K CA 0.204 56.507 56.287 0.027 0.000 1.037 75 K CB -0.092 32.448 32.500 0.067 0.000 0.824 75 K HN 0.314 nan 8.250 nan 0.000 0.516 76 N N 2.037 120.716 118.700 -0.035 0.000 2.783 76 N HA -0.165 4.575 4.740 0.001 0.000 0.247 76 N C -1.360 174.058 175.510 -0.154 0.000 1.089 76 N CA 0.744 53.741 53.050 -0.089 0.000 0.690 76 N CB -0.789 37.655 38.487 -0.072 0.000 0.991 76 N HN 0.322 nan 8.380 nan 0.000 0.552 77 Q N -0.508 119.183 119.800 -0.183 0.000 2.496 77 Q HA 0.670 5.010 4.340 0.001 0.000 0.286 77 Q C -0.775 174.983 176.000 -0.404 0.000 1.103 77 Q CA -0.985 54.625 55.803 -0.321 0.000 0.813 77 Q CB 1.974 30.482 28.738 -0.383 0.000 1.444 77 Q HN 0.385 nan 8.270 nan 0.000 0.443 78 Y N -2.192 117.700 120.300 -0.680 0.000 2.644 78 Y HA 0.749 5.299 4.550 0.001 0.000 0.338 78 Y C -1.737 173.862 175.900 -0.501 0.000 1.119 78 Y CA -1.225 56.521 58.100 -0.591 0.000 1.060 78 Y CB 1.217 39.536 38.460 -0.236 0.000 1.294 78 Y HN 0.513 nan 8.280 nan 0.000 0.472 79 Y N 1.436 121.969 120.300 0.389 0.000 2.512 79 Y HA 0.629 5.179 4.550 0.001 0.000 0.348 79 Y C -1.230 174.781 175.900 0.186 0.000 0.990 79 Y CA -1.273 56.970 58.100 0.239 0.000 1.033 79 Y CB 2.151 40.667 38.460 0.093 0.000 1.259 79 Y HN 0.726 nan 8.280 nan 0.000 0.461 80 L N 3.191 124.342 121.223 -0.120 0.000 2.313 80 L HA 0.627 4.968 4.340 0.001 0.000 0.283 80 L C -1.334 175.355 176.870 -0.300 0.000 1.013 80 L CA -0.335 54.197 54.840 -0.514 0.000 0.816 80 L CB 1.047 42.239 42.059 -1.445 0.000 1.236 80 L HN 0.560 nan 8.230 nan 0.000 0.419 81 D N 5.068 125.350 120.400 -0.196 0.000 2.375 81 D HA 0.454 5.095 4.640 0.001 0.000 0.247 81 D C -1.272 174.917 176.300 -0.185 0.000 1.061 81 D CA -0.076 53.817 54.000 -0.177 0.000 0.834 81 D CB 2.618 43.349 40.800 -0.116 0.000 1.247 81 D HN 0.389 nan 8.370 nan 0.000 0.489 82 L N 3.273 124.389 121.223 -0.177 0.000 2.415 82 L HA 0.329 4.670 4.340 0.001 0.000 0.268 82 L C -0.752 176.059 176.870 -0.097 0.000 0.984 82 L CA -0.540 54.222 54.840 -0.130 0.000 0.853 82 L CB 0.998 42.986 42.059 -0.118 0.000 1.215 82 L HN 0.123 nan 8.230 nan 0.000 0.419 83 N N 1.998 120.650 118.700 -0.079 0.000 2.483 83 N HA 0.247 4.987 4.740 0.001 0.000 0.269 83 N C 0.207 175.693 175.510 -0.040 0.000 1.209 83 N CA 0.023 53.037 53.050 -0.061 0.000 0.969 83 N CB 1.111 39.564 38.487 -0.057 0.000 1.173 83 N HN 0.598 nan 8.380 nan 0.000 0.475 84 S N -1.117 114.563 115.700 -0.033 0.000 3.477 84 S HA -0.125 4.345 4.470 0.001 0.000 0.371 84 S C 0.477 175.072 174.600 -0.008 0.000 0.965 84 S CA 0.376 58.564 58.200 -0.019 0.000 1.239 84 S CB -1.791 61.400 63.200 -0.014 0.000 0.918 84 S HN 0.503 nan 8.310 nan 0.000 0.498 85 V N -0.256 119.652 119.914 -0.010 0.000 2.963 85 V HA 0.752 4.872 4.120 0.001 0.000 0.306 85 V C 0.808 176.913 176.094 0.018 0.000 1.077 85 V CA 0.204 62.511 62.300 0.010 0.000 1.124 85 V CB 1.305 33.131 31.823 0.005 0.000 0.987 85 V HN 0.707 nan 8.190 nan 0.000 0.487 86 T N -0.494 114.082 114.554 0.037 0.000 2.807 86 T HA 0.438 4.788 4.350 0.001 0.000 0.277 86 T C 1.178 175.907 174.700 0.050 0.000 1.006 86 T CA 0.122 62.242 62.100 0.033 0.000 1.006 86 T CB 1.153 70.038 68.868 0.027 0.000 1.274 86 T HN 1.172 nan 8.240 nan 0.000 0.569 87 T N -1.619 112.960 114.554 0.043 0.000 2.881 87 T HA -0.061 4.289 4.350 0.001 0.000 0.270 87 T C 1.439 176.183 174.700 0.073 0.000 1.068 87 T CA 1.345 63.476 62.100 0.051 0.000 1.131 87 T CB -0.677 68.212 68.868 0.035 0.000 0.871 87 T HN 0.603 nan 8.240 nan 0.000 0.479 88 E N 1.502 121.741 120.200 0.065 0.000 2.401 88 E HA -0.049 4.302 4.350 0.001 0.000 0.199 88 E C 1.378 178.087 176.600 0.182 0.000 1.023 88 E CA 0.614 57.056 56.400 0.070 0.000 0.859 88 E CB -0.336 29.373 29.700 0.016 0.000 0.780 88 E HN 0.608 nan 8.360 nan 0.000 0.523 89 D N -0.470 120.047 120.400 0.195 0.000 2.328 89 D HA 0.001 4.641 4.640 0.001 0.000 0.221 89 D C -0.221 176.260 176.300 0.302 0.000 1.072 89 D CA 0.230 54.403 54.000 0.288 0.000 0.850 89 D CB 0.177 41.112 40.800 0.224 0.000 0.922 89 D HN -0.015 nan 8.370 nan 0.000 0.516 90 T N 1.568 116.263 114.554 0.236 0.000 2.784 90 T HA 0.420 4.770 4.350 0.001 0.000 0.291 90 T C 0.226 175.039 174.700 0.189 0.000 0.942 90 T CA 0.069 62.285 62.100 0.194 0.000 1.161 90 T CB 0.778 69.727 68.868 0.134 0.000 0.885 90 T HN 0.163 nan 8.240 nan 0.000 0.534 91 A N 3.456 126.348 122.820 0.120 0.000 2.483 91 A HA 0.665 4.986 4.320 0.001 0.000 0.294 91 A C -0.568 176.960 177.584 -0.094 0.000 1.077 91 A CA -1.007 50.965 52.037 -0.109 0.000 0.633 91 A CB 0.888 19.541 19.000 -0.577 0.000 1.318 91 A HN 0.527 nan 8.150 nan 0.000 0.455 92 T N 1.207 115.623 114.554 -0.229 0.000 2.771 92 T HA 0.598 4.948 4.350 0.001 0.000 0.281 92 T C -1.339 173.131 174.700 -0.384 0.000 0.982 92 T CA 0.315 62.290 62.100 -0.209 0.000 0.978 92 T CB 0.166 68.899 68.868 -0.225 0.000 0.930 92 T HN 0.339 nan 8.240 nan 0.000 0.447 93 Y N 2.200 122.346 120.300 -0.257 0.000 2.330 93 Y HA 0.516 5.067 4.550 0.001 0.000 0.336 93 Y C -0.322 175.512 175.900 -0.111 0.000 1.036 93 Y CA -0.844 57.212 58.100 -0.074 0.000 1.125 93 Y CB 0.919 39.383 38.460 0.007 0.000 1.194 93 Y HN 0.586 nan 8.280 nan 0.000 0.469 94 Y N 1.351 121.877 120.300 0.377 0.000 2.485 94 Y HA 0.556 5.107 4.550 0.001 0.000 0.345 94 Y C -0.030 175.955 175.900 0.141 0.000 0.998 94 Y CA -1.383 56.903 58.100 0.310 0.000 1.059 94 Y CB 1.394 40.090 38.460 0.394 0.000 1.234 94 Y HN 0.680 nan 8.280 nan 0.000 0.461 95 c N 0.740 119.335 118.600 -0.007 0.000 2.366 95 c HA 1.028 5.598 4.570 0.001 0.000 0.345 95 c C 0.011 173.956 174.090 -0.241 0.000 1.209 95 c CA -0.700 55.286 56.329 -0.571 0.000 2.050 95 c CB 0.192 42.038 42.510 -1.107 0.000 2.359 95 c HN 1.025 nan 8.230 nan 0.000 0.527 96 A N 2.390 125.043 122.820 -0.277 0.000 2.610 96 A HA 0.768 5.088 4.320 0.001 0.000 0.291 96 A C -0.613 176.904 177.584 -0.112 0.000 1.086 96 A CA -0.603 51.197 52.037 -0.395 0.000 0.677 96 A CB 0.954 19.149 19.000 -1.341 0.000 1.278 96 A HN 1.153 nan 8.150 nan 0.000 0.414 97 N N -0.443 118.183 118.700 -0.124 0.000 2.381 97 N HA 0.073 4.813 4.740 0.001 0.000 0.254 97 N C 0.714 176.101 175.510 -0.204 0.000 1.264 97 N CA -0.153 52.758 53.050 -0.232 0.000 0.942 97 N CB 0.167 38.429 38.487 -0.375 0.000 1.190 97 N HN 0.915 nan 8.380 nan 0.000 0.495 98 W N 1.299 122.373 121.300 -0.376 0.000 2.321 98 W HA -0.082 4.578 4.660 0.001 0.000 0.306 98 W C 1.876 178.260 176.519 -0.225 0.000 1.217 98 W CA 2.749 59.935 57.345 -0.264 0.000 1.257 98 W CB -0.476 28.790 29.460 -0.324 0.000 1.145 98 W HN 0.695 nan 8.180 nan 0.000 0.509 99 A N -0.307 122.343 122.820 -0.284 0.000 2.208 99 A HA 0.360 4.680 4.320 0.001 0.000 0.209 99 A C 1.806 179.206 177.584 -0.306 0.000 1.161 99 A CA 1.236 52.995 52.037 -0.464 0.000 0.782 99 A CB -1.011 17.828 19.000 -0.268 0.000 0.816 99 A HN 1.009 nan 8.150 nan 0.000 0.477 100 G N -0.637 108.000 108.800 -0.270 0.000 2.157 100 G HA2 -0.249 3.712 3.960 0.001 0.000 0.239 100 G HA3 -0.249 3.712 3.960 0.001 0.000 0.239 100 G C 0.475 175.365 174.900 -0.016 0.000 0.982 100 G CA 0.548 45.582 45.100 -0.110 0.000 0.650 100 G HN 0.488 nan 8.290 nan 0.000 0.527 101 D N -0.614 119.635 120.400 -0.251 0.000 2.103 101 D HA 0.030 4.670 4.640 0.001 0.000 0.199 101 D C 0.550 176.586 176.300 -0.439 0.000 0.978 101 D CA 1.230 54.966 54.000 -0.441 0.000 0.829 101 D CB 0.060 40.322 40.800 -0.897 0.000 0.981 101 D HN 0.567 nan 8.370 nan 0.000 0.464 102 Y N -1.143 119.193 120.300 0.060 0.000 2.364 102 Y HA 0.400 4.951 4.550 0.001 0.000 0.340 102 Y C -0.495 175.454 175.900 0.081 0.000 0.975 102 Y CA -1.299 56.888 58.100 0.145 0.000 1.089 102 Y CB 1.138 39.680 38.460 0.136 0.000 1.192 102 Y HN -0.189 nan 8.280 nan 0.000 0.454 103 W N 0.723 122.136 121.300 0.189 0.000 2.864 103 W HA 0.697 5.357 4.660 0.001 0.000 0.343 103 W C 0.334 176.939 176.519 0.143 0.000 1.109 103 W CA -1.112 56.307 57.345 0.124 0.000 1.192 103 W CB 1.599 31.072 29.460 0.022 0.000 1.426 103 W HN 0.711 nan 8.180 nan 0.000 0.529 104 G N 0.241 109.265 108.800 0.373 0.000 2.535 104 G HA2 0.256 4.216 3.960 0.001 0.000 0.282 104 G HA3 0.256 4.216 3.960 0.001 0.000 0.282 104 G C 0.444 175.550 174.900 0.342 0.000 1.350 104 G CA -0.414 44.844 45.100 0.263 0.000 1.039 104 G HN 0.618 nan 8.290 nan 0.000 0.509 105 Q N -1.217 118.730 119.800 0.245 0.000 2.378 105 Q HA 0.341 4.682 4.340 0.001 0.000 0.205 105 Q C 1.014 177.160 176.000 0.243 0.000 0.954 105 Q CA 0.427 56.365 55.803 0.226 0.000 0.901 105 Q CB 0.043 28.858 28.738 0.128 0.000 0.981 105 Q HN 1.318 nan 8.270 nan 0.000 0.483 106 G N 0.197 109.091 108.800 0.157 0.000 2.785 106 G HA2 -0.115 3.846 3.960 0.001 0.000 0.686 106 G HA3 -0.115 3.846 3.960 0.001 0.000 0.686 106 G C -0.907 173.910 174.900 -0.139 0.000 1.155 106 G CA -0.220 44.702 45.100 -0.296 0.000 0.760 106 G HN 0.168 nan 8.290 nan 0.000 0.624 107 T N 1.168 115.640 114.554 -0.137 0.000 3.011 107 T HA 0.533 4.883 4.350 0.001 0.000 0.303 107 T C -0.359 174.340 174.700 -0.002 0.000 0.997 107 T CA -0.389 61.694 62.100 -0.030 0.000 1.007 107 T CB 1.063 69.942 68.868 0.019 0.000 1.017 107 T HN 1.570 nan 8.240 nan 0.000 0.443 108 L N 6.992 128.214 121.223 -0.001 0.000 2.315 108 L HA 0.670 5.010 4.340 0.001 0.000 0.283 108 L C -0.873 176.027 176.870 0.049 0.000 1.089 108 L CA 0.112 54.968 54.840 0.028 0.000 0.833 108 L CB 0.543 42.610 42.059 0.014 0.000 1.170 108 L HN 0.434 nan 8.230 nan 0.000 0.442 109 V N 4.565 124.542 119.914 0.105 0.000 2.417 109 V HA 0.502 4.622 4.120 0.001 0.000 0.291 109 V C 0.184 176.325 176.094 0.079 0.000 1.024 109 V CA -0.467 61.868 62.300 0.058 0.000 0.861 109 V CB 1.687 33.501 31.823 -0.014 0.000 0.985 109 V HN 0.845 nan 8.190 nan 0.000 0.436 110 T N 4.312 118.891 114.554 0.042 0.000 2.797 110 T HA 0.556 4.906 4.350 0.001 0.000 0.279 110 T C -0.377 174.343 174.700 0.033 0.000 0.991 110 T CA -0.372 61.757 62.100 0.047 0.000 0.979 110 T CB 1.707 70.594 68.868 0.031 0.000 0.943 110 T HN 0.332 nan 8.240 nan 0.000 0.444 111 V N 3.936 123.878 119.914 0.046 0.000 2.370 111 V HA 0.771 4.891 4.120 0.001 0.000 0.283 111 V C 0.042 176.151 176.094 0.025 0.000 1.023 111 V CA -0.428 61.890 62.300 0.031 0.000 0.857 111 V CB 1.072 32.922 31.823 0.044 0.000 0.985 111 V HN 1.096 nan 8.190 nan 0.000 0.443 112 S N 3.772 119.480 115.700 0.013 0.000 2.565 112 S HA 0.749 5.219 4.470 0.001 0.000 0.269 112 S C -0.428 174.175 174.600 0.006 0.000 1.153 112 S CA -0.304 57.903 58.200 0.012 0.000 0.835 112 S CB 1.696 64.904 63.200 0.013 0.000 1.122 112 S HN 1.473 nan 8.310 nan 0.000 0.462 113 A N 1.779 124.602 122.820 0.005 0.000 2.507 113 A HA 0.612 4.932 4.320 0.001 0.000 0.281 113 A C 1.124 178.708 177.584 0.000 0.000 1.154 113 A CA 0.623 52.661 52.037 0.002 0.000 0.828 113 A CB -2.050 16.951 19.000 0.002 0.000 1.069 113 A HN 2.669 nan 8.150 nan 0.000 0.522 114 A N 0.000 122.818 122.820 -0.003 0.000 2.254 114 A HA 0.000 4.320 4.320 0.001 0.000 0.244 114 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 114 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486