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 2dqi_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGPS LVKPSQTLSL TcSVTGDSIT SDYWSWIRKF PGNRLEYMGY DATA SEQUENCE VSYSGSTYYN PSLKSRISIT RDTSKNQYYL DLNSVTTEDT ATYYcANWDG 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 0.000 176.246 176.300 -0.090 0.000 2.045 1 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 1 D CB 0.000 40.803 40.800 0.006 0.000 0.688 2 V N 1.452 121.236 119.914 -0.217 0.000 2.583 2 V HA 0.400 4.520 4.120 0.001 0.000 0.287 2 V C -0.089 175.838 176.094 -0.279 0.000 1.051 2 V CA 0.092 62.179 62.300 -0.355 0.000 1.010 2 V CB 1.021 32.365 31.823 -0.798 0.000 0.988 2 V HN 0.363 nan 8.190 nan 0.000 0.478 3 Q N 3.695 123.406 119.800 -0.149 0.000 2.331 3 Q HA 0.634 4.975 4.340 0.001 0.000 0.272 3 Q C -1.733 174.250 176.000 -0.029 0.000 1.062 3 Q CA -0.817 54.956 55.803 -0.049 0.000 0.806 3 Q CB 2.693 31.419 28.738 -0.021 0.000 1.312 3 Q HN 0.473 nan 8.270 nan 0.000 0.431 4 L N 2.020 123.262 121.223 0.031 0.000 2.334 4 L HA 0.545 4.885 4.340 0.001 0.000 0.273 4 L C -0.904 175.972 176.870 0.010 0.000 1.013 4 L CA -0.346 54.500 54.840 0.011 0.000 0.816 4 L CB 1.898 44.001 42.059 0.073 0.000 1.278 4 L HN 0.555 nan 8.230 nan 0.000 0.431 5 Q N 1.439 121.213 119.800 -0.042 0.000 2.275 5 Q HA 0.461 4.802 4.340 0.001 0.000 0.258 5 Q C -1.511 174.472 176.000 -0.029 0.000 0.960 5 Q CA -0.486 55.309 55.803 -0.013 0.000 0.801 5 Q CB 1.490 30.221 28.738 -0.011 0.000 1.302 5 Q HN 0.532 nan 8.270 nan 0.000 0.433 6 E N 1.068 121.280 120.200 0.022 0.000 2.349 6 E HA 0.722 5.073 4.350 0.001 0.000 0.265 6 E C -0.762 175.872 176.600 0.056 0.000 1.064 6 E CA -0.092 56.354 56.400 0.076 0.000 0.886 6 E CB 1.312 31.108 29.700 0.160 0.000 1.036 6 E HN 0.617 nan 8.360 nan 0.000 0.413 7 S N -0.023 115.716 115.700 0.065 0.000 2.547 7 S HA 0.891 5.362 4.470 0.001 0.000 0.270 7 S C -0.226 174.383 174.600 0.015 0.000 1.150 7 S CA -0.393 57.825 58.200 0.030 0.000 0.850 7 S CB 1.820 65.034 63.200 0.024 0.000 1.118 7 S HN 0.971 nan 8.310 nan 0.000 0.461 8 G N 0.941 109.734 108.800 -0.013 0.000 2.359 8 G HA2 0.379 4.339 3.960 0.001 0.000 0.314 8 G HA3 0.379 4.339 3.960 0.001 0.000 0.314 8 G C -3.349 171.515 174.900 -0.059 0.000 1.364 8 G CA -0.461 44.613 45.100 -0.043 0.000 0.978 8 G HN 0.841 nan 8.290 nan 0.000 0.615 9 P HA 0.223 nan 4.420 nan 0.000 0.266 9 P C 0.886 178.138 177.300 -0.080 0.000 1.195 9 P CA 0.593 63.651 63.100 -0.070 0.000 0.768 9 P CB 1.338 32.993 31.700 -0.075 0.000 0.838 10 S N 1.574 117.241 115.700 -0.055 0.000 2.503 10 S HA 0.132 4.602 4.470 0.001 0.000 0.215 10 S C 0.497 175.074 174.600 -0.040 0.000 1.003 10 S CA -0.196 57.977 58.200 -0.046 0.000 0.910 10 S CB -0.088 63.097 63.200 -0.025 0.000 0.790 10 S HN 0.367 nan 8.310 nan 0.000 0.514 11 L N 2.714 123.913 121.223 -0.041 0.000 2.376 11 L HA 0.764 5.105 4.340 0.001 0.000 0.275 11 L C -0.849 175.996 176.870 -0.041 0.000 0.987 11 L CA -0.849 53.972 54.840 -0.031 0.000 0.828 11 L CB 2.020 44.067 42.059 -0.020 0.000 1.249 11 L HN 0.232 nan 8.230 nan 0.000 0.409 12 V N 1.483 121.373 119.914 -0.040 0.000 3.040 12 V HA 0.734 4.855 4.120 0.001 0.000 0.312 12 V C -0.696 175.381 176.094 -0.029 0.000 1.115 12 V CA -0.958 61.315 62.300 -0.045 0.000 0.998 12 V CB 2.045 33.827 31.823 -0.069 0.000 1.042 12 V HN 0.616 nan 8.190 nan 0.000 0.433 13 K N 1.746 122.129 120.400 -0.029 0.000 2.098 13 K HA 0.575 4.895 4.320 0.001 0.000 0.261 13 K C -2.737 173.853 176.600 -0.017 0.000 0.987 13 K CA -2.183 54.092 56.287 -0.019 0.000 0.916 13 K CB 1.315 33.803 32.500 -0.020 0.000 1.039 13 K HN 0.515 nan 8.250 nan 0.000 0.455 14 P HA -0.021 nan 4.420 nan 0.000 0.268 14 P C 0.363 177.657 177.300 -0.010 0.000 1.205 14 P CA 0.594 63.691 63.100 -0.005 0.000 0.771 14 P CB 0.710 32.410 31.700 0.000 0.000 0.858 15 S N -0.093 115.601 115.700 -0.010 0.000 2.427 15 S HA -0.208 4.263 4.470 0.001 0.000 0.253 15 S C 0.518 175.105 174.600 -0.023 0.000 1.246 15 S CA 1.549 59.741 58.200 -0.014 0.000 1.421 15 S CB -1.818 61.375 63.200 -0.012 0.000 1.769 15 S HN 0.788 nan 8.310 nan 0.000 0.620 16 Q N 0.481 120.264 119.800 -0.029 0.000 2.222 16 Q HA 0.623 4.964 4.340 0.001 0.000 0.211 16 Q C -0.331 175.638 176.000 -0.051 0.000 1.013 16 Q CA -0.128 55.651 55.803 -0.039 0.000 0.993 16 Q CB 0.534 29.246 28.738 -0.043 0.000 1.151 16 Q HN 0.283 nan 8.270 nan 0.000 0.544 17 T N 1.729 116.245 114.554 -0.063 0.000 2.744 17 T HA 0.336 4.687 4.350 0.001 0.000 0.291 17 T C -0.556 174.079 174.700 -0.107 0.000 0.957 17 T CA -0.645 61.406 62.100 -0.081 0.000 1.002 17 T CB 0.454 69.274 68.868 -0.080 0.000 0.919 17 T HN 0.483 nan 8.240 nan 0.000 0.468 18 L N 3.507 124.649 121.223 -0.135 0.000 2.281 18 L HA 0.542 4.883 4.340 0.001 0.000 0.285 18 L C -0.370 176.358 176.870 -0.235 0.000 1.074 18 L CA -0.030 54.692 54.840 -0.196 0.000 0.817 18 L CB 0.613 42.525 42.059 -0.246 0.000 1.168 18 L HN 0.560 nan 8.230 nan 0.000 0.434 19 S N 5.920 121.484 115.700 -0.228 0.000 2.521 19 S HA 0.709 5.180 4.470 0.001 0.000 0.295 19 S C -0.714 173.746 174.600 -0.234 0.000 1.098 19 S CA -0.562 57.505 58.200 -0.222 0.000 0.999 19 S CB 1.842 64.950 63.200 -0.154 0.000 1.034 19 S HN 0.521 nan 8.310 nan 0.000 0.483 20 L N 1.636 122.694 121.223 -0.275 0.000 2.350 20 L HA 0.679 5.020 4.340 0.001 0.000 0.260 20 L C -0.531 176.354 176.870 0.025 0.000 1.015 20 L CA -0.692 54.024 54.840 -0.207 0.000 0.821 20 L CB 2.657 44.465 42.059 -0.417 0.000 1.370 20 L HN 0.504 nan 8.230 nan 0.000 0.416 21 T N 0.232 114.887 114.554 0.168 0.000 2.841 21 T HA 0.291 4.642 4.350 0.001 0.000 0.283 21 T C -1.183 173.591 174.700 0.123 0.000 1.000 21 T CA -0.321 61.925 62.100 0.244 0.000 0.977 21 T CB 1.675 70.691 68.868 0.247 0.000 0.979 21 T HN 0.576 nan 8.240 nan 0.000 0.446 22 c N 3.515 122.009 118.600 -0.176 0.000 2.281 22 c HA 0.684 5.254 4.570 0.001 0.000 0.323 22 c C 0.218 174.052 174.090 -0.427 0.000 1.270 22 c CA -0.399 55.650 56.329 -0.467 0.000 1.559 22 c CB -0.752 40.988 42.510 -1.283 0.000 2.239 22 c HN 0.880 nan 8.230 nan 0.000 0.488 23 S N 4.308 119.863 115.700 -0.242 0.000 2.438 23 S HA 0.487 4.958 4.470 0.001 0.000 0.293 23 S C -0.317 174.168 174.600 -0.192 0.000 1.141 23 S CA -0.434 57.653 58.200 -0.188 0.000 1.080 23 S CB 1.225 64.367 63.200 -0.096 0.000 0.978 23 S HN 0.668 nan 8.310 nan 0.000 0.479 24 V N 4.173 123.951 119.914 -0.227 0.000 2.394 24 V HA 0.479 4.600 4.120 0.001 0.000 0.282 24 V C 0.258 176.272 176.094 -0.133 0.000 1.031 24 V CA -0.310 61.859 62.300 -0.219 0.000 0.881 24 V CB 1.583 33.174 31.823 -0.387 0.000 0.982 24 V HN 0.871 nan 8.190 nan 0.000 0.451 25 T N 3.046 117.542 114.554 -0.096 0.000 2.876 25 T HA 0.667 5.017 4.350 0.001 0.000 0.289 25 T C 0.836 175.496 174.700 -0.067 0.000 1.014 25 T CA 0.448 62.508 62.100 -0.066 0.000 0.986 25 T CB 1.590 70.429 68.868 -0.049 0.000 1.021 25 T HN 1.187 nan 8.240 nan 0.000 0.458 26 G N 1.981 110.752 108.800 -0.048 0.000 2.232 26 G HA2 -0.119 3.841 3.960 0.001 0.000 0.226 26 G HA3 -0.119 3.841 3.960 0.001 0.000 0.226 26 G C -0.227 174.656 174.900 -0.029 0.000 0.996 26 G CA 0.246 45.318 45.100 -0.047 0.000 0.626 26 G HN 0.773 nan 8.290 nan 0.000 0.509 27 D N -1.106 119.286 120.400 -0.013 0.000 2.710 27 D HA 0.504 5.145 4.640 0.001 0.000 0.276 27 D C -0.630 175.698 176.300 0.046 0.000 1.267 27 D CA 0.471 54.488 54.000 0.028 0.000 0.772 27 D CB 1.043 41.875 40.800 0.053 0.000 1.299 27 D HN 0.271 nan 8.370 nan 0.000 0.421 28 S N 0.108 115.854 115.700 0.076 0.000 2.562 28 S HA 0.317 4.787 4.470 0.001 0.000 0.275 28 S C 1.884 176.587 174.600 0.172 0.000 1.281 28 S CA -0.578 57.670 58.200 0.081 0.000 1.045 28 S CB 0.315 63.560 63.200 0.075 0.000 0.962 28 S HN 0.388 nan 8.310 nan 0.000 0.503 29 I N 2.556 123.189 120.570 0.106 0.000 2.756 29 I HA 0.000 4.171 4.170 0.001 0.000 0.262 29 I C 1.858 178.230 176.117 0.425 0.000 1.225 29 I CA 1.290 62.718 61.300 0.214 0.000 1.472 29 I CB -1.165 36.694 38.000 -0.235 0.000 1.094 29 I HN 0.709 nan 8.210 nan 0.000 0.454 30 T N -2.648 112.049 114.554 0.238 0.000 3.163 30 T HA 0.105 4.456 4.350 0.001 0.000 0.260 30 T C 1.305 176.130 174.700 0.209 0.000 1.156 30 T CA 0.635 62.864 62.100 0.215 0.000 1.072 30 T CB -0.320 68.630 68.868 0.138 0.000 0.937 30 T HN 0.334 nan 8.240 nan 0.000 0.528 31 S N 1.024 116.859 115.700 0.225 0.000 2.574 31 S HA 0.340 4.810 4.470 0.001 0.000 0.242 31 S C -0.453 174.191 174.600 0.074 0.000 0.982 31 S CA -0.622 57.657 58.200 0.132 0.000 0.977 31 S CB 0.071 63.335 63.200 0.105 0.000 0.814 31 S HN 0.580 nan 8.310 nan 0.000 0.464 32 D N -0.742 119.717 120.400 0.098 0.000 2.725 32 D HA 0.275 4.915 4.640 0.001 0.000 0.292 32 D C -1.839 174.316 176.300 -0.243 0.000 1.288 32 D CA -0.428 53.426 54.000 -0.243 0.000 0.784 32 D CB 0.837 41.270 40.800 -0.613 0.000 1.308 32 D HN -0.112 nan 8.370 nan 0.000 0.429 33 Y N -0.202 119.666 120.300 -0.719 0.000 2.419 33 Y HA 0.566 5.116 4.550 0.001 0.000 0.328 33 Y C -0.223 175.141 175.900 -0.893 0.000 1.162 33 Y CA -1.014 56.767 58.100 -0.533 0.000 1.174 33 Y CB 1.032 39.209 38.460 -0.473 0.000 1.228 33 Y HN 0.198 nan 8.280 nan 0.000 0.473 34 W N 0.611 121.925 121.300 0.023 0.000 2.839 34 W HA 0.661 5.321 4.660 0.001 0.000 0.334 34 W C -0.658 175.793 176.519 -0.113 0.000 1.064 34 W CA -0.437 56.704 57.345 -0.341 0.000 1.236 34 W CB 1.946 30.652 29.460 -1.256 0.000 1.405 34 W HN 0.282 nan 8.180 nan 0.000 0.478 35 S N 0.829 116.627 115.700 0.164 0.000 2.677 35 S HA 0.645 5.116 4.470 0.001 0.000 0.304 35 S C -1.683 172.937 174.600 0.032 0.000 1.108 35 S CA -0.849 57.500 58.200 0.249 0.000 0.944 35 S CB 1.596 64.934 63.200 0.231 0.000 1.127 35 S HN 0.440 nan 8.310 nan 0.000 0.511 36 W N 0.676 122.081 121.300 0.175 0.000 2.839 36 W HA 0.713 5.374 4.660 0.001 0.000 0.334 36 W C -1.247 175.209 176.519 -0.105 0.000 1.064 36 W CA -0.372 57.038 57.345 0.107 0.000 1.236 36 W CB 1.127 30.722 29.460 0.226 0.000 1.405 36 W HN 0.357 nan 8.180 nan 0.000 0.478 37 I N 3.290 123.948 120.570 0.147 0.000 2.769 37 I HA 0.557 4.727 4.170 0.001 0.000 0.298 37 I C -0.442 175.771 176.117 0.161 0.000 1.128 37 I CA -1.221 60.088 61.300 0.015 0.000 1.031 37 I CB 2.144 40.088 38.000 -0.094 0.000 1.235 37 I HN 0.394 nan 8.210 nan 0.000 0.423 38 R N 2.973 123.447 120.500 -0.043 0.000 2.725 38 R HA 0.743 5.083 4.340 0.001 0.000 0.277 38 R C -1.287 174.835 176.300 -0.296 0.000 0.987 38 R CA -1.066 54.841 56.100 -0.322 0.000 0.901 38 R CB 2.185 31.885 30.300 -0.999 0.000 1.207 38 R HN 0.488 nan 8.270 nan 0.000 0.463 39 K N 2.933 123.197 120.400 -0.225 0.000 2.358 39 K HA 0.321 4.641 4.320 0.001 0.000 0.260 39 K C -1.302 175.148 176.600 -0.250 0.000 0.956 39 K CA -0.623 55.592 56.287 -0.120 0.000 0.834 39 K CB 0.888 33.484 32.500 0.161 0.000 1.102 39 K HN 0.402 nan 8.250 nan 0.000 0.431 40 F N 3.578 123.545 119.950 0.029 0.000 2.375 40 F HA 0.320 4.848 4.527 0.002 0.000 0.313 40 F C -1.681 174.139 175.800 0.034 0.000 1.176 40 F CA -2.330 55.683 58.000 0.021 0.000 1.142 40 F CB 0.317 39.329 39.000 0.020 0.000 1.275 40 F HN 0.439 nan 8.300 nan 0.000 0.544 41 P HA 0.263 nan 4.420 nan 0.000 0.269 41 P C 0.199 177.574 177.300 0.126 0.000 1.263 41 P CA 0.526 63.713 63.100 0.144 0.000 0.813 41 P CB 0.223 31.994 31.700 0.119 0.000 0.868 42 G N 2.984 111.847 108.800 0.104 0.000 2.456 42 G HA2 -0.152 3.808 3.960 0.001 0.000 0.208 42 G HA3 -0.152 3.808 3.960 0.001 0.000 0.208 42 G C 0.280 175.227 174.900 0.079 0.000 1.004 42 G CA -0.534 44.614 45.100 0.080 0.000 0.791 42 G HN 0.411 nan 8.290 nan 0.000 0.537 43 N N -0.852 117.899 118.700 0.085 0.000 2.776 43 N HA -0.157 4.583 4.740 0.001 0.000 0.249 43 N C 0.271 175.833 175.510 0.087 0.000 1.111 43 N CA 1.572 54.663 53.050 0.068 0.000 0.711 43 N CB -0.547 37.964 38.487 0.041 0.000 1.065 43 N HN 0.879 nan 8.380 nan 0.000 0.556 44 R N 0.971 121.557 120.500 0.144 0.000 2.265 44 R HA 0.480 4.820 4.340 0.001 0.000 0.328 44 R C -0.330 176.099 176.300 0.216 0.000 0.969 44 R CA -0.401 55.810 56.100 0.186 0.000 0.832 44 R CB 0.618 31.057 30.300 0.233 0.000 1.139 44 R HN 0.102 nan 8.270 nan 0.000 0.457 45 L N 3.426 124.740 121.223 0.152 0.000 2.307 45 L HA 0.427 4.768 4.340 0.001 0.000 0.282 45 L C -0.138 176.840 176.870 0.179 0.000 1.051 45 L CA -0.345 54.570 54.840 0.125 0.000 0.804 45 L CB 1.703 43.813 42.059 0.084 0.000 1.197 45 L HN 0.661 nan 8.230 nan 0.000 0.431 46 E N 2.316 122.609 120.200 0.155 0.000 2.241 46 E HA 0.197 4.547 4.350 0.001 0.000 0.263 46 E C -1.732 174.992 176.600 0.207 0.000 0.882 46 E CA -0.743 55.789 56.400 0.221 0.000 0.769 46 E CB 1.565 31.451 29.700 0.310 0.000 1.185 46 E HN 0.400 nan 8.360 nan 0.000 0.415 47 Y N 5.342 125.743 120.300 0.168 0.000 2.436 47 Y HA 0.121 4.671 4.550 0.001 0.000 0.343 47 Y C 1.041 177.077 175.900 0.227 0.000 1.008 47 Y CA 0.321 58.535 58.100 0.190 0.000 1.241 47 Y CB 0.682 39.243 38.460 0.169 0.000 1.153 47 Y HN 0.716 nan 8.280 nan 0.000 0.521 48 M N 3.209 123.005 119.600 0.326 0.000 2.193 48 M HA 0.181 4.661 4.480 0.001 0.000 0.265 48 M C 1.012 177.609 176.300 0.496 0.000 1.071 48 M CA 1.305 56.822 55.300 0.362 0.000 1.140 48 M CB 0.028 32.807 32.600 0.299 0.000 1.369 48 M HN 0.806 nan 8.290 nan 0.000 0.423 49 G N -0.775 108.405 108.800 0.633 0.000 2.341 49 G HA2 0.338 4.298 3.960 0.001 0.000 0.293 49 G HA3 0.338 4.298 3.960 0.001 0.000 0.293 49 G C -2.191 173.153 174.900 0.741 0.000 1.298 49 G CA -0.805 44.693 45.100 0.663 0.000 0.868 49 G HN 0.347 nan 8.290 nan 0.000 0.540 50 Y N -2.677 117.919 120.300 0.492 0.000 2.638 50 Y HA 0.816 5.367 4.550 0.001 0.000 0.335 50 Y C -1.328 174.721 175.900 0.248 0.000 1.155 50 Y CA -1.534 56.810 58.100 0.408 0.000 1.046 50 Y CB 1.703 40.442 38.460 0.465 0.000 1.303 50 Y HN 1.171 nan 8.280 nan 0.000 0.460 51 V N 2.955 123.085 119.914 0.360 0.000 2.487 51 V HA 0.721 4.841 4.120 0.001 0.000 0.298 51 V C -0.470 175.685 176.094 0.101 0.000 1.028 51 V CA -0.034 62.345 62.300 0.132 0.000 0.860 51 V CB 1.310 33.226 31.823 0.155 0.000 0.991 51 V HN 1.170 nan 8.190 nan 0.000 0.427 52 S N 5.539 121.154 115.700 -0.143 0.000 2.707 52 S HA 0.342 4.812 4.470 0.001 0.000 0.276 52 S C 0.907 175.291 174.600 -0.361 0.000 1.179 52 S CA 0.155 57.981 58.200 -0.623 0.000 0.992 52 S CB 0.715 63.327 63.200 -0.981 0.000 1.030 52 S HN 1.148 nan 8.310 nan 0.000 0.554 53 Y N 0.620 120.671 120.300 -0.415 0.000 2.193 53 Y HA -0.150 4.401 4.550 0.001 0.000 0.285 53 Y C 2.204 178.065 175.900 -0.066 0.000 1.166 53 Y CA 1.620 59.672 58.100 -0.080 0.000 1.181 53 Y CB -1.416 37.071 38.460 0.045 0.000 0.976 53 Y HN 0.663 nan 8.280 nan 0.000 0.520 54 S N -0.542 114.460 115.700 -1.163 0.000 2.555 54 S HA 0.235 4.706 4.470 0.001 0.000 0.230 54 S C 1.861 176.230 174.600 -0.385 0.000 0.978 54 S CA 0.594 58.278 58.200 -0.861 0.000 0.934 54 S CB -0.713 61.968 63.200 -0.864 0.000 0.766 54 S HN 1.295 nan 8.310 nan 0.000 0.533 55 G N 1.110 109.737 108.800 -0.289 0.000 2.176 55 G HA2 -0.273 3.687 3.960 0.001 0.000 0.232 55 G HA3 -0.273 3.687 3.960 0.001 0.000 0.232 55 G C 0.207 174.995 174.900 -0.187 0.000 0.986 55 G CA 0.127 45.131 45.100 -0.159 0.000 0.643 55 G HN 1.399 nan 8.290 nan 0.000 0.522 56 S N 0.425 115.965 115.700 -0.268 0.000 2.572 56 S HA 0.620 5.090 4.470 0.001 0.000 0.279 56 S C 0.324 174.702 174.600 -0.370 0.000 1.341 56 S CA 0.886 58.897 58.200 -0.314 0.000 1.043 56 S CB 1.639 64.646 63.200 -0.322 0.000 0.887 56 S HN 1.683 nan 8.310 nan 0.000 0.516 57 T N -0.574 113.656 114.554 -0.539 0.000 2.916 57 T HA 0.644 4.995 4.350 0.001 0.000 0.292 57 T C -1.506 172.555 174.700 -1.065 0.000 1.055 57 T CA -0.719 60.960 62.100 -0.702 0.000 1.009 57 T CB 0.817 69.217 68.868 -0.780 0.000 1.118 57 T HN 0.627 nan 8.240 nan 0.000 0.497 58 Y N 0.601 120.379 120.300 -0.869 0.000 2.346 58 Y HA 0.579 5.130 4.550 0.001 0.000 0.332 58 Y C -1.213 174.449 175.900 -0.397 0.000 0.985 58 Y CA -1.000 56.721 58.100 -0.631 0.000 1.112 58 Y CB 1.628 39.687 38.460 -0.668 0.000 1.170 58 Y HN 0.641 nan 8.280 nan 0.000 0.447 59 Y N 1.299 121.652 120.300 0.087 0.000 2.429 59 Y HA 0.295 4.845 4.550 0.001 0.000 0.342 59 Y C 0.180 176.173 175.900 0.155 0.000 1.004 59 Y CA -2.027 56.152 58.100 0.131 0.000 1.075 59 Y CB 1.176 39.686 38.460 0.084 0.000 1.214 59 Y HN 0.518 nan 8.280 nan 0.000 0.455 60 N N 3.796 122.712 118.700 0.360 0.000 2.452 60 N HA 0.086 4.826 4.740 0.001 0.000 0.266 60 N C -2.014 173.622 175.510 0.209 0.000 1.175 60 N CA -1.447 51.762 53.050 0.265 0.000 0.945 60 N CB 1.285 39.935 38.487 0.271 0.000 1.063 60 N HN 0.331 nan 8.380 nan 0.000 0.472 61 P HA -0.128 nan 4.420 nan 0.000 0.221 61 P C 1.180 178.546 177.300 0.109 0.000 1.145 61 P CA 1.113 64.289 63.100 0.128 0.000 0.795 61 P CB 0.141 31.904 31.700 0.105 0.000 0.775 62 S N -0.916 114.856 115.700 0.121 0.000 2.442 62 S HA -0.101 4.369 4.470 0.001 0.000 0.236 62 S C 1.661 176.322 174.600 0.102 0.000 1.007 62 S CA 0.924 59.187 58.200 0.106 0.000 0.965 62 S CB -1.447 61.827 63.200 0.124 0.000 0.773 62 S HN 0.156 nan 8.310 nan 0.000 0.504 63 L N 0.252 121.543 121.223 0.115 0.000 2.599 63 L HA 0.181 4.521 4.340 0.001 0.000 0.230 63 L C 0.393 177.296 176.870 0.055 0.000 1.141 63 L CA -0.024 54.871 54.840 0.091 0.000 0.877 63 L CB -0.485 41.626 42.059 0.087 0.000 1.009 63 L HN 0.130 nan 8.230 nan 0.000 0.447 64 K N -0.040 120.396 120.400 0.059 0.000 3.077 64 K HA -0.240 4.081 4.320 0.001 0.000 0.264 64 K C 0.726 177.342 176.600 0.027 0.000 1.008 64 K CA 0.874 57.187 56.287 0.043 0.000 0.740 64 K CB -2.243 30.276 32.500 0.032 0.000 1.273 64 K HN 0.337 nan 8.250 nan 0.000 0.477 65 S N -1.423 114.295 115.700 0.029 0.000 3.641 65 S HA -0.233 4.237 4.470 0.001 0.000 0.346 65 S C 0.846 175.419 174.600 -0.044 0.000 1.074 65 S CA 1.551 59.754 58.200 0.004 0.000 1.026 65 S CB -0.536 62.681 63.200 0.028 0.000 0.908 65 S HN 0.557 nan 8.310 nan 0.000 0.479 66 R N -0.065 120.397 120.500 -0.063 0.000 2.397 66 R HA 0.418 4.758 4.340 0.001 0.000 0.241 66 R C 0.857 177.076 176.300 -0.136 0.000 0.914 66 R CA 0.267 56.324 56.100 -0.073 0.000 1.071 66 R CB 0.522 30.800 30.300 -0.035 0.000 1.116 66 R HN 0.633 nan 8.270 nan 0.000 0.524 67 I N 0.007 120.430 120.570 -0.245 0.000 2.525 67 I HA 0.302 4.473 4.170 0.001 0.000 0.301 67 I C -0.949 174.805 176.117 -0.606 0.000 0.992 67 I CA -0.468 60.608 61.300 -0.375 0.000 1.162 67 I CB 1.920 39.696 38.000 -0.374 0.000 1.332 67 I HN -0.134 nan 8.210 nan 0.000 0.458 68 S N 7.258 122.738 115.700 -0.366 0.000 2.571 68 S HA 0.631 5.101 4.470 0.001 0.000 0.284 68 S C -1.032 173.599 174.600 0.053 0.000 1.128 68 S CA -0.638 57.457 58.200 -0.176 0.000 0.970 68 S CB 1.092 64.261 63.200 -0.051 0.000 1.039 68 S HN 0.503 nan 8.310 nan 0.000 0.485 69 I N 4.474 125.237 120.570 0.322 0.000 2.418 69 I HA 0.440 4.610 4.170 0.001 0.000 0.287 69 I C 0.119 176.464 176.117 0.381 0.000 1.008 69 I CA -0.411 61.154 61.300 0.442 0.000 1.104 69 I CB 2.154 40.532 38.000 0.630 0.000 1.264 69 I HN 0.742 nan 8.210 nan 0.000 0.438 70 T N 2.981 117.772 114.554 0.395 0.000 2.864 70 T HA 0.759 5.110 4.350 0.001 0.000 0.289 70 T C -0.389 174.537 174.700 0.376 0.000 1.082 70 T CA -1.091 61.212 62.100 0.340 0.000 1.009 70 T CB 2.328 71.377 68.868 0.302 0.000 1.234 70 T HN 0.517 nan 8.240 nan 0.000 0.526 71 R N -0.382 120.288 120.500 0.284 0.000 2.855 71 R HA 0.707 5.047 4.340 0.001 0.000 0.266 71 R C -1.696 174.734 176.300 0.217 0.000 1.034 71 R CA -0.961 55.247 56.100 0.179 0.000 0.944 71 R CB 1.518 31.883 30.300 0.107 0.000 1.219 71 R HN 0.745 nan 8.270 nan 0.000 0.474 72 D N 0.209 120.688 120.400 0.132 0.000 2.375 72 D HA 0.130 4.770 4.640 0.001 0.000 0.241 72 D C -0.017 176.320 176.300 0.061 0.000 1.361 72 D CA -0.208 53.886 54.000 0.157 0.000 0.995 72 D CB 1.799 42.771 40.800 0.285 0.000 1.312 72 D HN 0.459 nan 8.370 nan 0.000 0.576 73 T N 0.893 115.479 114.554 0.054 0.000 2.746 73 T HA -0.160 4.190 4.350 0.001 0.000 0.267 73 T C 1.966 176.682 174.700 0.027 0.000 1.039 73 T CA 1.945 64.065 62.100 0.033 0.000 1.142 73 T CB -0.029 68.867 68.868 0.046 0.000 0.866 73 T HN 0.526 nan 8.240 nan 0.000 0.444 74 S N 1.521 117.244 115.700 0.039 0.000 2.440 74 S HA -0.074 4.397 4.470 0.001 0.000 0.238 74 S C 1.687 176.304 174.600 0.027 0.000 1.010 74 S CA 0.872 59.091 58.200 0.032 0.000 0.972 74 S CB -0.315 62.907 63.200 0.036 0.000 0.774 74 S HN 0.516 nan 8.310 nan 0.000 0.501 75 K N 0.903 121.324 120.400 0.034 0.000 2.358 75 K HA 0.236 4.557 4.320 0.001 0.000 0.200 75 K C 0.131 176.720 176.600 -0.019 0.000 1.030 75 K CA -0.046 56.257 56.287 0.026 0.000 1.097 75 K CB -0.071 32.473 32.500 0.075 0.000 0.862 75 K HN 0.440 nan 8.250 nan 0.000 0.534 76 N N 2.622 121.299 118.700 -0.038 0.000 2.714 76 N HA -0.198 4.543 4.740 0.001 0.000 0.253 76 N C -1.270 174.138 175.510 -0.170 0.000 1.024 76 N CA 0.590 53.585 53.050 -0.092 0.000 0.726 76 N CB -0.460 37.982 38.487 -0.075 0.000 0.908 76 N HN 0.447 nan 8.380 nan 0.000 0.542 77 Q N -0.187 119.492 119.800 -0.202 0.000 2.534 77 Q HA 0.577 4.918 4.340 0.001 0.000 0.290 77 Q C -1.257 174.474 176.000 -0.449 0.000 0.991 77 Q CA -1.041 54.560 55.803 -0.338 0.000 0.783 77 Q CB 1.127 29.672 28.738 -0.322 0.000 1.470 77 Q HN 0.269 nan 8.270 nan 0.000 0.406 78 Y N -1.642 118.227 120.300 -0.718 0.000 2.634 78 Y HA 0.810 5.361 4.550 0.001 0.000 0.340 78 Y C -1.610 173.941 175.900 -0.581 0.000 1.058 78 Y CA -1.323 56.405 58.100 -0.621 0.000 1.081 78 Y CB 1.200 39.513 38.460 -0.245 0.000 1.295 78 Y HN 0.659 nan 8.280 nan 0.000 0.487 79 Y N 0.927 121.488 120.300 0.435 0.000 2.605 79 Y HA 0.711 5.261 4.550 0.001 0.000 0.343 79 Y C -1.252 174.819 175.900 0.284 0.000 1.036 79 Y CA -1.392 56.893 58.100 0.309 0.000 1.065 79 Y CB 2.068 40.600 38.460 0.120 0.000 1.288 79 Y HN 0.726 nan 8.280 nan 0.000 0.481 80 L N 2.009 123.211 121.223 -0.035 0.000 2.409 80 L HA 0.665 5.005 4.340 0.001 0.000 0.272 80 L C -1.775 174.912 176.870 -0.306 0.000 0.980 80 L CA -0.394 54.163 54.840 -0.472 0.000 0.826 80 L CB 1.553 42.686 42.059 -1.543 0.000 1.268 80 L HN 0.571 nan 8.230 nan 0.000 0.407 81 D N 4.938 125.216 120.400 -0.202 0.000 2.505 81 D HA 0.531 5.172 4.640 0.001 0.000 0.249 81 D C -1.400 174.794 176.300 -0.177 0.000 1.082 81 D CA -0.026 53.871 54.000 -0.172 0.000 0.839 81 D CB 2.745 43.479 40.800 -0.109 0.000 1.317 81 D HN 0.423 nan 8.370 nan 0.000 0.497 82 L N 3.078 124.203 121.223 -0.162 0.000 2.415 82 L HA 0.332 4.673 4.340 0.001 0.000 0.268 82 L C -0.826 175.990 176.870 -0.089 0.000 0.984 82 L CA -0.520 54.251 54.840 -0.116 0.000 0.853 82 L CB 1.022 43.029 42.059 -0.087 0.000 1.215 82 L HN 0.143 nan 8.230 nan 0.000 0.419 83 N N 2.155 120.810 118.700 -0.074 0.000 2.483 83 N HA 0.226 4.966 4.740 0.001 0.000 0.269 83 N C 0.110 175.599 175.510 -0.035 0.000 1.209 83 N CA -0.038 52.979 53.050 -0.056 0.000 0.969 83 N CB 1.028 39.483 38.487 -0.052 0.000 1.173 83 N HN 0.594 nan 8.380 nan 0.000 0.475 84 S N -1.060 114.622 115.700 -0.031 0.000 3.405 84 S HA -0.124 4.346 4.470 0.001 0.000 0.373 84 S C 0.572 175.168 174.600 -0.007 0.000 0.939 84 S CA 0.287 58.476 58.200 -0.018 0.000 1.295 84 S CB -1.807 61.385 63.200 -0.013 0.000 0.919 84 S HN 0.501 nan 8.310 nan 0.000 0.535 85 V N -0.335 119.574 119.914 -0.009 0.000 3.051 85 V HA 0.812 4.933 4.120 0.001 0.000 0.306 85 V C 0.739 176.844 176.094 0.018 0.000 1.083 85 V CA 0.154 62.461 62.300 0.011 0.000 1.104 85 V CB 1.367 33.192 31.823 0.003 0.000 1.027 85 V HN 0.778 nan 8.190 nan 0.000 0.483 86 T N -1.421 113.155 114.554 0.038 0.000 2.831 86 T HA 0.424 4.775 4.350 0.001 0.000 0.287 86 T C 1.010 175.741 174.700 0.051 0.000 1.070 86 T CA 0.091 62.211 62.100 0.033 0.000 1.010 86 T CB 1.099 69.984 68.868 0.027 0.000 1.264 86 T HN 1.182 nan 8.240 nan 0.000 0.532 87 T N -1.378 113.202 114.554 0.043 0.000 2.946 87 T HA -0.070 4.281 4.350 0.001 0.000 0.271 87 T C 1.237 175.984 174.700 0.079 0.000 1.104 87 T CA 0.983 63.116 62.100 0.055 0.000 1.114 87 T CB -0.507 68.383 68.868 0.037 0.000 0.867 87 T HN 0.631 nan 8.240 nan 0.000 0.513 88 E N 1.371 121.611 120.200 0.068 0.000 2.418 88 E HA -0.035 4.315 4.350 0.001 0.000 0.197 88 E C 1.030 177.746 176.600 0.194 0.000 1.026 88 E CA 0.540 56.978 56.400 0.064 0.000 0.862 88 E CB -0.102 29.602 29.700 0.006 0.000 0.799 88 E HN 0.661 nan 8.360 nan 0.000 0.518 89 D N 0.535 121.066 120.400 0.217 0.000 2.349 89 D HA 0.011 4.652 4.640 0.001 0.000 0.214 89 D C -0.044 176.459 176.300 0.339 0.000 1.063 89 D CA 0.202 54.394 54.000 0.319 0.000 0.847 89 D CB 0.399 41.332 40.800 0.222 0.000 0.933 89 D HN -0.065 nan 8.370 nan 0.000 0.513 90 T N 1.447 116.162 114.554 0.268 0.000 2.834 90 T HA 0.485 4.835 4.350 0.001 0.000 0.298 90 T C 0.246 175.090 174.700 0.240 0.000 0.966 90 T CA -0.037 62.198 62.100 0.225 0.000 1.141 90 T CB 1.240 70.199 68.868 0.153 0.000 0.905 90 T HN 0.157 nan 8.240 nan 0.000 0.535 91 A N 2.989 125.919 122.820 0.184 0.000 2.456 91 A HA 0.621 4.941 4.320 0.001 0.000 0.294 91 A C -0.576 176.996 177.584 -0.020 0.000 1.057 91 A CA -1.007 51.000 52.037 -0.050 0.000 0.623 91 A CB 0.677 19.345 19.000 -0.555 0.000 1.338 91 A HN 0.536 nan 8.150 nan 0.000 0.464 92 T N 1.628 116.081 114.554 -0.168 0.000 2.733 92 T HA 0.556 4.906 4.350 0.001 0.000 0.294 92 T C -1.239 173.247 174.700 -0.357 0.000 0.956 92 T CA 0.470 62.457 62.100 -0.189 0.000 0.987 92 T CB -0.314 68.419 68.868 -0.225 0.000 0.920 92 T HN 0.321 nan 8.240 nan 0.000 0.470 93 Y N 2.826 122.965 120.300 -0.268 0.000 2.313 93 Y HA 0.479 5.029 4.550 0.001 0.000 0.332 93 Y C -0.204 175.648 175.900 -0.079 0.000 1.071 93 Y CA -0.952 57.101 58.100 -0.078 0.000 1.169 93 Y CB 0.629 39.082 38.460 -0.012 0.000 1.192 93 Y HN 0.553 nan 8.280 nan 0.000 0.487 94 Y N 1.279 121.795 120.300 0.360 0.000 2.499 94 Y HA 0.584 5.135 4.550 0.001 0.000 0.347 94 Y C -0.155 175.820 175.900 0.125 0.000 0.987 94 Y CA -1.681 56.593 58.100 0.289 0.000 1.044 94 Y CB 1.346 40.031 38.460 0.374 0.000 1.245 94 Y HN 0.680 nan 8.280 nan 0.000 0.461 95 c N 0.647 119.235 118.600 -0.020 0.000 2.411 95 c HA 1.043 5.613 4.570 0.001 0.000 0.330 95 c C -0.089 173.818 174.090 -0.305 0.000 1.224 95 c CA -0.741 55.265 56.329 -0.537 0.000 1.770 95 c CB 0.257 42.065 42.510 -1.171 0.000 2.297 95 c HN 1.080 nan 8.230 nan 0.000 0.507 96 A N 2.659 125.262 122.820 -0.362 0.000 2.606 96 A HA 0.781 5.102 4.320 0.001 0.000 0.293 96 A C -0.581 176.909 177.584 -0.156 0.000 1.082 96 A CA -0.714 51.025 52.037 -0.496 0.000 0.685 96 A CB 0.828 18.847 19.000 -1.636 0.000 1.284 96 A HN 1.161 nan 8.150 nan 0.000 0.408 97 N N -0.323 118.325 118.700 -0.086 0.000 2.424 97 N HA 0.178 4.919 4.740 0.001 0.000 0.257 97 N C 0.739 176.121 175.510 -0.214 0.000 1.250 97 N CA -0.220 52.678 53.050 -0.253 0.000 0.946 97 N CB 0.555 38.824 38.487 -0.364 0.000 1.175 97 N HN 0.810 nan 8.380 nan 0.000 0.477 98 W N 1.064 122.116 121.300 -0.415 0.000 2.305 98 W HA -0.249 4.411 4.660 0.001 0.000 0.308 98 W C 1.463 177.831 176.519 -0.252 0.000 1.226 98 W CA 1.717 58.876 57.345 -0.310 0.000 1.253 98 W CB -0.253 28.975 29.460 -0.386 0.000 1.146 98 W HN 0.673 nan 8.180 nan 0.000 0.507 99 D N -1.221 119.046 120.400 -0.221 0.000 2.355 99 D HA 0.062 4.703 4.640 0.001 0.000 0.218 99 D C 1.872 178.011 176.300 -0.268 0.000 1.004 99 D CA 1.471 55.231 54.000 -0.400 0.000 0.880 99 D CB -0.390 40.292 40.800 -0.196 0.000 0.911 99 D HN 0.277 nan 8.370 nan 0.000 0.528 100 G N 0.770 109.457 108.800 -0.188 0.000 2.157 100 G HA2 -0.255 3.705 3.960 0.001 0.000 0.248 100 G HA3 -0.255 3.705 3.960 0.001 0.000 0.248 100 G C 0.865 175.827 174.900 0.105 0.000 0.979 100 G CA 0.406 45.521 45.100 0.025 0.000 0.650 100 G HN 0.325 nan 8.290 nan 0.000 0.529 101 D N -0.848 119.447 120.400 -0.176 0.000 2.224 101 D HA 0.059 4.699 4.640 0.001 0.000 0.205 101 D C 0.186 176.266 176.300 -0.366 0.000 0.965 101 D CA 1.116 54.886 54.000 -0.384 0.000 0.852 101 D CB 0.130 40.468 40.800 -0.770 0.000 0.947 101 D HN 0.513 nan 8.370 nan 0.000 0.494 102 Y N -1.009 119.385 120.300 0.156 0.000 2.361 102 Y HA 0.367 4.918 4.550 0.001 0.000 0.337 102 Y C -0.612 175.384 175.900 0.159 0.000 0.965 102 Y CA -1.166 57.049 58.100 0.192 0.000 1.091 102 Y CB 0.882 39.433 38.460 0.151 0.000 1.182 102 Y HN -0.227 nan 8.280 nan 0.000 0.450 103 W N 0.914 122.334 121.300 0.200 0.000 2.844 103 W HA 0.721 5.381 4.660 0.001 0.000 0.340 103 W C 0.418 177.025 176.519 0.148 0.000 1.093 103 W CA -1.166 56.261 57.345 0.136 0.000 1.212 103 W CB 1.804 31.294 29.460 0.050 0.000 1.422 103 W HN 0.717 nan 8.180 nan 0.000 0.515 104 G N 0.327 109.340 108.800 0.355 0.000 2.588 104 G HA2 0.265 4.226 3.960 0.001 0.000 0.278 104 G HA3 0.265 4.226 3.960 0.001 0.000 0.278 104 G C 0.487 175.584 174.900 0.330 0.000 1.307 104 G CA -0.397 44.854 45.100 0.251 0.000 1.016 104 G HN 0.631 nan 8.290 nan 0.000 0.503 105 Q N -1.170 118.763 119.800 0.220 0.000 2.432 105 Q HA 0.345 4.686 4.340 0.001 0.000 0.205 105 Q C 0.996 177.120 176.000 0.206 0.000 0.945 105 Q CA 0.454 56.380 55.803 0.205 0.000 0.924 105 Q CB -0.022 28.786 28.738 0.117 0.000 1.016 105 Q HN 1.431 nan 8.270 nan 0.000 0.503 106 G N 0.124 109.012 108.800 0.147 0.000 2.722 106 G HA2 -0.159 3.802 3.960 0.001 0.000 0.686 106 G HA3 -0.159 3.802 3.960 0.001 0.000 0.686 106 G C -0.823 173.988 174.900 -0.148 0.000 1.282 106 G CA -0.151 44.809 45.100 -0.232 0.000 0.817 106 G HN 0.263 nan 8.290 nan 0.000 0.605 107 T N 1.143 115.607 114.554 -0.151 0.000 2.928 107 T HA 0.533 4.884 4.350 0.001 0.000 0.296 107 T C -0.231 174.456 174.700 -0.022 0.000 1.000 107 T CA -0.418 61.653 62.100 -0.049 0.000 0.989 107 T CB 1.095 69.965 68.868 0.003 0.000 1.005 107 T HN 1.600 nan 8.240 nan 0.000 0.442 108 L N 6.777 127.990 121.223 -0.017 0.000 2.361 108 L HA 0.624 4.964 4.340 0.001 0.000 0.278 108 L C -0.893 175.996 176.870 0.031 0.000 1.113 108 L CA 0.255 55.108 54.840 0.021 0.000 0.849 108 L CB 0.546 42.612 42.059 0.012 0.000 1.155 108 L HN 0.451 nan 8.230 nan 0.000 0.452 109 V N 4.757 124.718 119.914 0.079 0.000 2.409 109 V HA 0.448 4.569 4.120 0.001 0.000 0.291 109 V C 0.114 176.239 176.094 0.053 0.000 1.020 109 V CA -0.502 61.800 62.300 0.002 0.000 0.848 109 V CB 1.588 33.307 31.823 -0.172 0.000 0.990 109 V HN 0.854 nan 8.190 nan 0.000 0.430 110 T N 4.555 119.122 114.554 0.022 0.000 2.794 110 T HA 0.504 4.854 4.350 0.001 0.000 0.280 110 T C -0.213 174.500 174.700 0.021 0.000 0.987 110 T CA -0.348 61.774 62.100 0.037 0.000 0.993 110 T CB 1.567 70.452 68.868 0.028 0.000 0.939 110 T HN 0.338 nan 8.240 nan 0.000 0.449 111 V N 3.417 123.354 119.914 0.038 0.000 2.333 111 V HA 0.666 4.787 4.120 0.001 0.000 0.274 111 V C 0.178 176.285 176.094 0.022 0.000 1.028 111 V CA -0.407 61.907 62.300 0.024 0.000 0.851 111 V CB 1.017 32.863 31.823 0.039 0.000 1.000 111 V HN 0.909 nan 8.190 nan 0.000 0.456 112 S N 3.260 118.965 115.700 0.010 0.000 2.541 112 S HA 0.671 5.142 4.470 0.001 0.000 0.271 112 S C 0.878 175.480 174.600 0.002 0.000 1.133 112 S CA 0.176 58.382 58.200 0.009 0.000 0.876 112 S CB 2.097 65.303 63.200 0.010 0.000 1.105 112 S HN 0.915 nan 8.310 nan 0.000 0.470 113 A N 2.537 125.359 122.820 0.003 0.000 2.070 113 A HA 0.488 4.808 4.320 0.001 0.000 0.220 113 A C 1.122 178.705 177.584 -0.002 0.000 1.159 113 A CA 1.477 53.514 52.037 -0.000 0.000 0.656 113 A CB -0.713 18.287 19.000 0.001 0.000 0.800 113 A HN 1.229 nan 8.150 nan 0.000 0.453 114 A N 0.000 122.820 122.820 -0.001 0.000 2.254 114 A HA 0.000 4.321 4.320 0.001 0.000 0.244 114 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 114 A CB 0.000 19.000 19.000 0.000 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486