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 2dqf_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGPS LVKPSQTLSL TcSVTGDSIT SDAWSWIRKF PGNRLEYMGY DATA SEQUENCE VSASGSTYYN 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 0.000 176.269 176.300 -0.051 0.000 2.045 1 D CA 0.000 53.994 54.000 -0.009 0.000 0.868 1 D CB 0.000 40.803 40.800 0.004 0.000 0.688 2 V N 1.806 121.659 119.914 -0.101 0.000 2.465 2 V HA 0.670 4.790 4.120 0.000 0.000 0.279 2 V C -0.294 175.703 176.094 -0.162 0.000 1.045 2 V CA 0.042 62.193 62.300 -0.248 0.000 0.938 2 V CB 1.273 32.679 31.823 -0.695 0.000 0.986 2 V HN 0.296 nan 8.190 nan 0.000 0.467 3 Q N 4.092 123.817 119.800 -0.124 0.000 2.289 3 Q HA 0.609 4.949 4.340 0.000 0.000 0.270 3 Q C -1.958 174.023 176.000 -0.032 0.000 1.038 3 Q CA -0.481 55.299 55.803 -0.037 0.000 0.812 3 Q CB 1.877 30.604 28.738 -0.019 0.000 1.300 3 Q HN 0.584 nan 8.270 nan 0.000 0.427 4 L N 3.452 124.694 121.223 0.032 0.000 2.295 4 L HA 0.489 4.829 4.340 0.000 0.000 0.281 4 L C -0.767 176.111 176.870 0.012 0.000 1.018 4 L CA -0.266 54.582 54.840 0.014 0.000 0.841 4 L CB 1.487 43.603 42.059 0.096 0.000 1.218 4 L HN 0.623 nan 8.230 nan 0.000 0.424 5 Q N 2.764 122.544 119.800 -0.034 0.000 2.340 5 Q HA 0.386 4.726 4.340 0.000 0.000 0.259 5 Q C -0.870 175.119 176.000 -0.017 0.000 0.964 5 Q CA -0.112 55.683 55.803 -0.014 0.000 0.900 5 Q CB 1.013 29.738 28.738 -0.021 0.000 1.228 5 Q HN 0.508 nan 8.270 nan 0.000 0.449 6 E N 1.805 122.019 120.200 0.023 0.000 2.231 6 E HA 0.593 4.943 4.350 0.000 0.000 0.277 6 E C -0.952 175.672 176.600 0.039 0.000 0.999 6 E CA -0.548 55.888 56.400 0.060 0.000 0.827 6 E CB 1.495 31.260 29.700 0.110 0.000 1.101 6 E HN 0.738 nan 8.360 nan 0.000 0.393 7 S N 0.722 116.448 115.700 0.042 0.000 2.579 7 S HA 0.913 5.383 4.470 0.000 0.000 0.272 7 S C -0.270 174.328 174.600 -0.004 0.000 1.141 7 S CA -0.373 57.835 58.200 0.015 0.000 0.843 7 S CB 2.213 65.422 63.200 0.014 0.000 1.122 7 S HN 0.843 nan 8.310 nan 0.000 0.468 8 G N 0.845 109.628 108.800 -0.029 0.000 2.333 8 G HA2 0.358 4.318 3.960 0.000 0.000 0.330 8 G HA3 0.358 4.318 3.960 0.000 0.000 0.330 8 G C -3.439 171.418 174.900 -0.072 0.000 1.465 8 G CA -0.678 44.384 45.100 -0.063 0.000 0.996 8 G HN 0.779 nan 8.290 nan 0.000 0.655 9 P HA 0.235 nan 4.420 nan 0.000 0.264 9 P C 0.789 178.040 177.300 -0.081 0.000 1.229 9 P CA 0.350 63.406 63.100 -0.074 0.000 0.780 9 P CB 1.061 32.715 31.700 -0.078 0.000 0.808 10 S N 3.377 119.044 115.700 -0.055 0.000 2.859 10 S HA 0.255 4.725 4.470 0.000 0.000 0.245 10 S C 0.255 174.838 174.600 -0.029 0.000 1.008 10 S CA -0.380 57.794 58.200 -0.043 0.000 1.089 10 S CB -0.867 62.320 63.200 -0.023 0.000 0.798 10 S HN 0.457 nan 8.310 nan 0.000 0.477 11 L N 0.674 121.873 121.223 -0.040 0.000 2.949 11 L HA 0.436 4.776 4.340 0.000 0.000 0.258 11 L C -1.129 175.719 176.870 -0.037 0.000 0.941 11 L CA -0.426 54.399 54.840 -0.026 0.000 1.053 11 L CB 1.936 43.985 42.059 -0.016 0.000 1.550 11 L HN 0.168 nan 8.230 nan 0.000 0.493 12 V N 3.408 123.301 119.914 -0.036 0.000 2.960 12 V HA 0.605 4.725 4.120 0.000 0.000 0.315 12 V C -0.675 175.405 176.094 -0.024 0.000 1.087 12 V CA -0.524 61.751 62.300 -0.043 0.000 0.982 12 V CB 2.643 34.426 31.823 -0.067 0.000 1.039 12 V HN 0.633 nan 8.190 nan 0.000 0.437 13 K N 4.458 124.843 120.400 -0.025 0.000 2.098 13 K HA 0.522 4.842 4.320 0.000 0.000 0.258 13 K C -2.636 173.956 176.600 -0.013 0.000 0.973 13 K CA -1.732 54.546 56.287 -0.015 0.000 0.898 13 K CB 1.199 33.690 32.500 -0.015 0.000 1.057 13 K HN 0.456 nan 8.250 nan 0.000 0.447 14 P HA -0.077 nan 4.420 nan 0.000 0.264 14 P C -0.350 176.946 177.300 -0.007 0.000 1.179 14 P CA 0.810 63.910 63.100 -0.002 0.000 0.763 14 P CB 0.539 32.241 31.700 0.002 0.000 0.806 15 S N -0.988 114.708 115.700 -0.007 0.000 2.105 15 S HA -0.215 4.255 4.470 0.000 0.000 0.242 15 S C 0.399 174.987 174.600 -0.020 0.000 1.128 15 S CA 1.526 59.719 58.200 -0.011 0.000 1.482 15 S CB -1.642 61.552 63.200 -0.010 0.000 1.865 15 S HN 0.840 nan 8.310 nan 0.000 0.577 16 Q N 1.254 121.039 119.800 -0.025 0.000 2.215 16 Q HA 0.714 5.054 4.340 0.000 0.000 0.256 16 Q C -0.469 175.501 176.000 -0.050 0.000 0.972 16 Q CA -0.643 55.138 55.803 -0.037 0.000 0.889 16 Q CB 0.736 29.450 28.738 -0.040 0.000 1.281 16 Q HN 0.124 nan 8.270 nan 0.000 0.456 17 T N 2.492 117.008 114.554 -0.063 0.000 2.934 17 T HA 0.057 4.407 4.350 0.000 0.000 0.306 17 T C -0.234 174.398 174.700 -0.113 0.000 1.042 17 T CA -0.257 61.792 62.100 -0.085 0.000 1.145 17 T CB 0.238 69.051 68.868 -0.091 0.000 0.982 17 T HN 0.415 nan 8.240 nan 0.000 0.544 18 L N 3.728 124.864 121.223 -0.144 0.000 2.257 18 L HA 0.477 4.817 4.340 0.000 0.000 0.290 18 L C -0.366 176.342 176.870 -0.270 0.000 1.044 18 L CA 0.060 54.771 54.840 -0.215 0.000 0.810 18 L CB 0.662 42.569 42.059 -0.254 0.000 1.193 18 L HN 0.573 nan 8.230 nan 0.000 0.425 19 S N 5.708 121.250 115.700 -0.263 0.000 2.502 19 S HA 0.768 5.238 4.470 0.000 0.000 0.304 19 S C -0.806 173.617 174.600 -0.295 0.000 1.097 19 S CA -0.479 57.561 58.200 -0.267 0.000 1.045 19 S CB 2.086 65.165 63.200 -0.202 0.000 1.019 19 S HN 0.475 nan 8.310 nan 0.000 0.481 20 L N 2.205 123.216 121.223 -0.353 0.000 2.371 20 L HA 0.677 5.017 4.340 0.000 0.000 0.262 20 L C -0.170 176.667 176.870 -0.054 0.000 1.006 20 L CA -0.104 54.543 54.840 -0.322 0.000 0.818 20 L CB 2.309 43.975 42.059 -0.656 0.000 1.354 20 L HN 0.613 nan 8.230 nan 0.000 0.415 21 T N 0.561 115.183 114.554 0.113 0.000 2.841 21 T HA 0.398 4.748 4.350 0.000 0.000 0.283 21 T C -1.174 173.623 174.700 0.162 0.000 1.000 21 T CA -0.340 61.916 62.100 0.260 0.000 0.977 21 T CB 1.357 70.381 68.868 0.260 0.000 0.979 21 T HN 0.620 nan 8.240 nan 0.000 0.446 22 c N 3.783 122.326 118.600 -0.094 0.000 2.437 22 c HA 0.587 5.157 4.570 0.000 0.000 0.307 22 c C 0.260 174.112 174.090 -0.397 0.000 1.093 22 c CA -0.539 55.577 56.329 -0.355 0.000 1.463 22 c CB -1.357 40.533 42.510 -1.032 0.000 1.926 22 c HN 0.901 nan 8.230 nan 0.000 0.420 23 S N 3.654 119.225 115.700 -0.215 0.000 2.505 23 S HA 0.431 4.901 4.470 0.000 0.000 0.276 23 S C -0.086 174.390 174.600 -0.207 0.000 1.274 23 S CA -0.342 57.745 58.200 -0.189 0.000 1.053 23 S CB 1.027 64.166 63.200 -0.101 0.000 0.919 23 S HN 0.665 nan 8.310 nan 0.000 0.490 24 V N 4.034 123.797 119.914 -0.250 0.000 2.398 24 V HA 0.462 4.582 4.120 0.000 0.000 0.286 24 V C 0.275 176.269 176.094 -0.167 0.000 1.026 24 V CA -0.503 61.639 62.300 -0.263 0.000 0.868 24 V CB 1.786 33.305 31.823 -0.505 0.000 0.982 24 V HN 0.868 nan 8.190 nan 0.000 0.443 25 T N 2.829 117.309 114.554 -0.124 0.000 2.856 25 T HA 0.619 4.969 4.350 0.000 0.000 0.283 25 T C 0.903 175.551 174.700 -0.087 0.000 1.008 25 T CA 0.479 62.527 62.100 -0.087 0.000 0.997 25 T CB 1.506 70.336 68.868 -0.063 0.000 0.992 25 T HN 1.304 nan 8.240 nan 0.000 0.454 26 G N 2.142 110.907 108.800 -0.059 0.000 2.162 26 G HA2 -0.180 3.780 3.960 0.000 0.000 0.260 26 G HA3 -0.180 3.780 3.960 0.000 0.000 0.260 26 G C -0.232 174.648 174.900 -0.034 0.000 0.976 26 G CA 0.345 45.415 45.100 -0.050 0.000 0.655 26 G HN 0.822 nan 8.290 nan 0.000 0.533 27 D N -0.305 120.087 120.400 -0.012 0.000 2.688 27 D HA 0.474 5.114 4.640 0.000 0.000 0.210 27 D C 0.238 176.598 176.300 0.100 0.000 1.333 27 D CA 0.403 54.447 54.000 0.072 0.000 0.920 27 D CB 0.817 41.699 40.800 0.136 0.000 1.554 27 D HN 0.546 nan 8.370 nan 0.000 0.579 28 S N 2.424 118.183 115.700 0.099 0.000 2.537 28 S HA 0.094 4.564 4.470 0.000 0.000 0.286 28 S C 1.772 176.478 174.600 0.178 0.000 1.299 28 S CA -0.541 57.707 58.200 0.079 0.000 1.067 28 S CB 0.411 63.648 63.200 0.063 0.000 0.864 28 S HN 0.423 nan 8.310 nan 0.000 0.494 29 I N 1.781 122.387 120.570 0.060 0.000 2.657 29 I HA -0.062 4.108 4.170 0.000 0.000 0.261 29 I C 2.050 178.377 176.117 0.350 0.000 1.212 29 I CA 1.360 62.731 61.300 0.117 0.000 1.453 29 I CB -2.209 35.624 38.000 -0.278 0.000 1.092 29 I HN 0.857 nan 8.210 nan 0.000 0.452 30 T N -2.252 112.410 114.554 0.180 0.000 3.107 30 T HA 0.144 4.494 4.350 0.000 0.000 0.249 30 T C 1.251 176.018 174.700 0.112 0.000 1.096 30 T CA 0.445 62.622 62.100 0.127 0.000 1.012 30 T CB -0.687 68.218 68.868 0.062 0.000 0.977 30 T HN 0.509 nan 8.240 nan 0.000 0.527 31 S N -0.019 115.775 115.700 0.157 0.000 2.574 31 S HA 0.396 4.867 4.470 0.000 0.000 0.242 31 S C -0.377 174.250 174.600 0.046 0.000 0.982 31 S CA -0.671 57.584 58.200 0.091 0.000 0.977 31 S CB -0.010 63.247 63.200 0.095 0.000 0.814 31 S HN 0.434 nan 8.310 nan 0.000 0.464 32 D N -0.108 120.297 120.400 0.009 0.000 2.728 32 D HA 0.463 5.103 4.640 0.000 0.000 0.249 32 D C -1.378 174.608 176.300 -0.523 0.000 1.225 32 D CA -0.298 53.519 54.000 -0.305 0.000 0.748 32 D CB 1.589 42.053 40.800 -0.559 0.000 1.326 32 D HN 0.254 nan 8.370 nan 0.000 0.426 33 A N 1.111 123.594 122.820 -0.562 0.000 2.316 33 A HA 0.683 5.003 4.320 0.000 0.000 0.284 33 A C -1.175 176.011 177.584 -0.663 0.000 1.115 33 A CA -0.257 51.554 52.037 -0.376 0.000 0.812 33 A CB 0.397 19.250 19.000 -0.245 0.000 1.064 33 A HN 0.388 nan 8.150 nan 0.000 0.489 34 W N 0.386 121.618 121.300 -0.112 0.000 2.936 34 W HA 0.599 5.259 4.660 -0.000 0.000 0.338 34 W C 0.270 176.674 176.519 -0.191 0.000 1.121 34 W CA -0.082 57.056 57.345 -0.345 0.000 1.209 34 W CB 2.080 30.889 29.460 -1.085 0.000 1.420 34 W HN 0.950 nan 8.180 nan 0.000 0.516 35 S N -0.038 115.701 115.700 0.064 0.000 2.732 35 S HA 0.772 5.242 4.470 0.000 0.000 0.293 35 S C -1.854 172.693 174.600 -0.088 0.000 1.159 35 S CA -1.011 57.257 58.200 0.113 0.000 0.847 35 S CB 1.675 64.925 63.200 0.084 0.000 1.169 35 S HN 0.488 nan 8.310 nan 0.000 0.501 36 W N 0.185 121.572 121.300 0.144 0.000 2.781 36 W HA 0.724 5.384 4.660 0.000 0.000 0.333 36 W C -1.028 175.459 176.519 -0.052 0.000 1.047 36 W CA -0.555 56.869 57.345 0.132 0.000 1.236 36 W CB 1.578 31.188 29.460 0.249 0.000 1.394 36 W HN 0.548 nan 8.180 nan 0.000 0.466 37 I N 4.264 124.964 120.570 0.216 0.000 2.545 37 I HA 0.532 4.702 4.170 0.000 0.000 0.292 37 I C -0.305 175.928 176.117 0.194 0.000 1.040 37 I CA -1.395 59.949 61.300 0.074 0.000 1.068 37 I CB 1.960 39.950 38.000 -0.016 0.000 1.251 37 I HN 0.388 nan 8.210 nan 0.000 0.424 38 R N 4.385 124.856 120.500 -0.049 0.000 2.670 38 R HA 0.603 4.943 4.340 0.000 0.000 0.289 38 R C -1.111 174.981 176.300 -0.347 0.000 0.965 38 R CA -1.044 54.853 56.100 -0.338 0.000 0.899 38 R CB 2.324 31.994 30.300 -1.050 0.000 1.173 38 R HN 0.431 nan 8.270 nan 0.000 0.456 39 K N 3.539 123.812 120.400 -0.211 0.000 2.240 39 K HA 0.260 4.580 4.320 0.000 0.000 0.271 39 K C -1.209 175.257 176.600 -0.223 0.000 1.018 39 K CA -0.559 55.653 56.287 -0.124 0.000 0.874 39 K CB 0.682 33.231 32.500 0.082 0.000 1.098 39 K HN 0.420 nan 8.250 nan 0.000 0.458 40 F N 4.115 124.069 119.950 0.007 0.000 2.370 40 F HA 0.332 4.859 4.527 -0.000 0.000 0.319 40 F C -1.683 174.129 175.800 0.019 0.000 1.129 40 F CA -2.296 55.706 58.000 0.004 0.000 1.109 40 F CB 0.332 39.335 39.000 0.005 0.000 1.262 40 F HN 0.452 nan 8.300 nan 0.000 0.534 41 P HA 0.200 nan 4.420 nan 0.000 0.265 41 P C 0.193 177.562 177.300 0.114 0.000 1.193 41 P CA 0.789 63.969 63.100 0.133 0.000 0.765 41 P CB 0.445 32.211 31.700 0.110 0.000 0.823 42 G N 2.829 111.677 108.800 0.080 0.000 2.141 42 G HA2 -0.231 3.729 3.960 0.000 0.000 0.195 42 G HA3 -0.231 3.729 3.960 0.000 0.000 0.195 42 G C 0.348 175.286 174.900 0.063 0.000 1.012 42 G CA -0.191 44.945 45.100 0.060 0.000 0.696 42 G HN 0.583 nan 8.290 nan 0.000 0.508 43 N N -1.311 117.429 118.700 0.066 0.000 2.708 43 N HA -0.195 4.545 4.740 0.000 0.000 0.249 43 N C 0.501 176.056 175.510 0.075 0.000 1.097 43 N CA 1.682 54.763 53.050 0.052 0.000 0.710 43 N CB -0.480 38.021 38.487 0.023 0.000 1.032 43 N HN 0.941 nan 8.380 nan 0.000 0.551 44 R N 1.103 121.685 120.500 0.136 0.000 2.296 44 R HA 0.334 4.674 4.340 0.000 0.000 0.327 44 R C 0.090 176.541 176.300 0.251 0.000 1.137 44 R CA -0.320 55.896 56.100 0.193 0.000 1.020 44 R CB 0.196 30.631 30.300 0.225 0.000 1.110 44 R HN 0.128 nan 8.270 nan 0.000 0.499 45 L N 2.743 124.054 121.223 0.146 0.000 2.395 45 L HA 0.334 4.674 4.340 0.000 0.000 0.269 45 L C 0.222 177.197 176.870 0.175 0.000 1.133 45 L CA 0.058 54.959 54.840 0.102 0.000 0.812 45 L CB 1.162 43.255 42.059 0.058 0.000 1.125 45 L HN 0.595 nan 8.230 nan 0.000 0.452 46 E N 1.437 121.717 120.200 0.133 0.000 2.278 46 E HA 0.179 4.529 4.350 0.000 0.000 0.272 46 E C -1.752 174.967 176.600 0.199 0.000 0.890 46 E CA -0.747 55.784 56.400 0.218 0.000 0.770 46 E CB 1.444 31.346 29.700 0.336 0.000 1.212 46 E HN 0.413 nan 8.360 nan 0.000 0.415 47 Y N 5.890 126.289 120.300 0.165 0.000 2.585 47 Y HA 0.118 4.668 4.550 -0.000 0.000 0.354 47 Y C 1.142 177.188 175.900 0.243 0.000 1.024 47 Y CA 0.268 58.480 58.100 0.186 0.000 1.321 47 Y CB 0.492 39.037 38.460 0.143 0.000 1.151 47 Y HN 0.703 nan 8.280 nan 0.000 0.525 48 M N 3.057 122.834 119.600 0.296 0.000 2.156 48 M HA 0.125 4.605 4.480 0.000 0.000 0.264 48 M C 1.102 177.707 176.300 0.508 0.000 1.067 48 M CA 1.434 56.959 55.300 0.375 0.000 1.131 48 M CB -0.154 32.658 32.600 0.355 0.000 1.368 48 M HN 0.762 nan 8.290 nan 0.000 0.416 49 G N -0.886 108.264 108.800 0.584 0.000 2.324 49 G HA2 0.376 4.336 3.960 0.000 0.000 0.293 49 G HA3 0.376 4.336 3.960 0.000 0.000 0.293 49 G C -2.229 173.092 174.900 0.703 0.000 1.297 49 G CA -0.718 44.780 45.100 0.663 0.000 0.853 49 G HN 0.362 nan 8.290 nan 0.000 0.535 50 Y N -2.370 118.150 120.300 0.366 0.000 2.656 50 Y HA 0.776 5.326 4.550 -0.000 0.000 0.334 50 Y C -1.200 174.781 175.900 0.136 0.000 1.179 50 Y CA -1.626 56.648 58.100 0.289 0.000 1.050 50 Y CB 1.192 39.883 38.460 0.385 0.000 1.308 50 Y HN 0.728 nan 8.280 nan 0.000 0.456 51 V N 2.941 122.945 119.914 0.151 0.000 2.417 51 V HA 0.546 4.666 4.120 0.000 0.000 0.291 51 V C 0.141 176.274 176.094 0.065 0.000 1.024 51 V CA -0.379 61.907 62.300 -0.023 0.000 0.861 51 V CB 1.101 32.939 31.823 0.025 0.000 0.985 51 V HN 1.011 nan 8.190 nan 0.000 0.436 52 S N 3.968 119.637 115.700 -0.051 0.000 2.617 52 S HA 0.453 4.923 4.470 0.000 0.000 0.259 52 S C 1.404 175.980 174.600 -0.041 0.000 1.301 52 S CA 0.114 58.300 58.200 -0.024 0.000 0.984 52 S CB 1.233 64.394 63.200 -0.066 0.000 0.954 52 S HN 1.137 nan 8.310 nan 0.000 0.572 53 A N 0.686 123.455 122.820 -0.086 0.000 2.121 53 A HA 0.063 4.383 4.320 0.000 0.000 0.218 53 A C 1.974 179.543 177.584 -0.025 0.000 1.154 53 A CA 1.176 53.185 52.037 -0.046 0.000 0.679 53 A CB -1.033 17.917 19.000 -0.082 0.000 0.795 53 A HN 1.228 nan 8.150 nan 0.000 0.458 54 S N -2.807 112.865 115.700 -0.048 0.000 2.568 54 S HA 0.449 4.919 4.470 0.000 0.000 0.232 54 S C 1.189 175.761 174.600 -0.048 0.000 0.975 54 S CA 0.823 58.997 58.200 -0.042 0.000 0.949 54 S CB 0.001 63.170 63.200 -0.052 0.000 0.829 54 S HN 1.763 nan 8.310 nan 0.000 0.479 55 G N 0.921 109.692 108.800 -0.049 0.000 2.175 55 G HA2 -0.246 3.714 3.960 0.000 0.000 0.244 55 G HA3 -0.246 3.714 3.960 0.000 0.000 0.244 55 G C 0.098 174.924 174.900 -0.123 0.000 0.982 55 G CA 0.006 45.071 45.100 -0.059 0.000 0.641 55 G HN 0.635 nan 8.290 nan 0.000 0.527 56 S N 1.076 116.666 115.700 -0.182 0.000 2.565 56 S HA 0.624 5.094 4.470 0.000 0.000 0.276 56 S C 0.566 174.873 174.600 -0.489 0.000 1.326 56 S CA 0.450 58.452 58.200 -0.331 0.000 1.045 56 S CB 1.541 64.527 63.200 -0.356 0.000 0.918 56 S HN 1.174 nan 8.310 nan 0.000 0.505 57 T N 0.394 114.564 114.554 -0.640 0.000 2.912 57 T HA 0.715 5.065 4.350 0.000 0.000 0.288 57 T C -1.363 172.637 174.700 -1.166 0.000 1.030 57 T CA -0.628 61.010 62.100 -0.770 0.000 1.020 57 T CB 0.673 69.176 68.868 -0.608 0.000 1.056 57 T HN 0.429 nan 8.240 nan 0.000 0.480 58 Y N 0.407 120.199 120.300 -0.847 0.000 2.421 58 Y HA 0.578 5.128 4.550 -0.000 0.000 0.339 58 Y C -1.217 174.429 175.900 -0.424 0.000 0.996 58 Y CA -1.238 56.515 58.100 -0.579 0.000 1.046 58 Y CB 1.865 40.043 38.460 -0.470 0.000 1.226 58 Y HN 0.668 nan 8.280 nan 0.000 0.445 59 Y N 1.334 121.778 120.300 0.239 0.000 2.409 59 Y HA 0.284 4.834 4.550 0.000 0.000 0.343 59 Y C 0.202 176.244 175.900 0.237 0.000 0.973 59 Y CA -1.814 56.426 58.100 0.233 0.000 1.064 59 Y CB 1.284 39.840 38.460 0.160 0.000 1.207 59 Y HN 0.536 nan 8.280 nan 0.000 0.452 60 N N 4.420 123.375 118.700 0.426 0.000 2.440 60 N HA 0.032 4.772 4.740 0.000 0.000 0.265 60 N C -1.965 173.696 175.510 0.252 0.000 1.239 60 N CA -1.115 52.124 53.050 0.315 0.000 0.909 60 N CB 1.220 39.896 38.487 0.315 0.000 1.066 60 N HN 0.363 nan 8.380 nan 0.000 0.474 61 P HA -0.170 nan 4.420 nan 0.000 0.219 61 P C 1.250 178.630 177.300 0.133 0.000 1.144 61 P CA 1.276 64.469 63.100 0.155 0.000 0.806 61 P CB 0.127 31.902 31.700 0.125 0.000 0.771 62 S N -1.598 114.188 115.700 0.144 0.000 2.419 62 S HA -0.114 4.356 4.470 0.000 0.000 0.233 62 S C 1.758 176.431 174.600 0.122 0.000 1.016 62 S CA 0.979 59.255 58.200 0.125 0.000 0.974 62 S CB -1.120 62.166 63.200 0.142 0.000 0.786 62 S HN -0.031 nan 8.310 nan 0.000 0.492 63 L N 0.556 121.863 121.223 0.140 0.000 2.068 63 L HA 0.275 4.615 4.340 0.000 0.000 0.204 63 L C 0.830 177.742 176.870 0.070 0.000 1.076 63 L CA 1.192 56.099 54.840 0.112 0.000 0.753 63 L CB -1.806 40.324 42.059 0.118 0.000 0.910 63 L HN 0.411 nan 8.230 nan 0.000 0.439 64 K N 0.621 121.065 120.400 0.074 0.000 6.228 64 K HA -0.193 4.127 4.320 0.000 0.000 0.581 64 K C 0.943 177.552 176.600 0.015 0.000 1.437 64 K CA 0.493 56.812 56.287 0.052 0.000 1.549 64 K CB -1.105 31.424 32.500 0.048 0.000 1.807 64 K HN 0.508 nan 8.250 nan 0.000 0.358 65 S N -0.796 114.900 115.700 -0.006 0.000 2.754 65 S HA -0.372 4.098 4.470 0.000 0.000 0.270 65 S C 1.120 175.669 174.600 -0.084 0.000 1.319 65 S CA 1.855 60.027 58.200 -0.047 0.000 1.426 65 S CB -0.861 62.331 63.200 -0.013 0.000 1.804 65 S HN 0.723 nan 8.310 nan 0.000 0.712 66 R N 0.474 120.935 120.500 -0.064 0.000 2.276 66 R HA 0.396 4.736 4.340 0.000 0.000 0.203 66 R C 1.056 177.290 176.300 -0.110 0.000 1.017 66 R CA 1.095 57.159 56.100 -0.061 0.000 1.010 66 R CB -0.037 30.255 30.300 -0.014 0.000 0.900 66 R HN 0.714 nan 8.270 nan 0.000 0.469 67 I N 0.085 120.533 120.570 -0.204 0.000 2.493 67 I HA 0.157 4.327 4.170 0.000 0.000 0.298 67 I C -0.955 174.804 176.117 -0.598 0.000 0.998 67 I CA -0.404 60.715 61.300 -0.301 0.000 1.137 67 I CB 1.883 39.759 38.000 -0.208 0.000 1.310 67 I HN -0.189 nan 8.210 nan 0.000 0.445 68 S N 7.916 123.426 115.700 -0.317 0.000 2.736 68 S HA 0.559 5.029 4.470 0.000 0.000 0.285 68 S C -0.987 173.707 174.600 0.157 0.000 1.163 68 S CA -0.615 57.491 58.200 -0.156 0.000 1.025 68 S CB 0.726 63.887 63.200 -0.065 0.000 1.030 68 S HN 0.496 nan 8.310 nan 0.000 0.486 69 I N 4.157 125.007 120.570 0.467 0.000 2.330 69 I HA 0.386 4.556 4.170 0.000 0.000 0.289 69 I C 0.431 176.788 176.117 0.400 0.000 1.001 69 I CA -0.293 61.319 61.300 0.519 0.000 1.193 69 I CB 1.840 40.228 38.000 0.647 0.000 1.345 69 I HN 0.542 nan 8.210 nan 0.000 0.461 70 T N 6.521 121.309 114.554 0.391 0.000 2.907 70 T HA 0.744 5.094 4.350 0.000 0.000 0.290 70 T C -0.967 173.924 174.700 0.319 0.000 1.066 70 T CA -0.718 61.570 62.100 0.314 0.000 1.012 70 T CB 1.570 70.613 68.868 0.293 0.000 1.184 70 T HN 0.772 nan 8.240 nan 0.000 0.522 71 R N 1.290 121.914 120.500 0.207 0.000 2.668 71 R HA 0.488 4.828 4.340 0.000 0.000 0.272 71 R C -1.695 174.643 176.300 0.064 0.000 1.019 71 R CA -0.943 55.207 56.100 0.083 0.000 0.894 71 R CB 1.329 31.654 30.300 0.041 0.000 1.228 71 R HN 0.457 nan 8.270 nan 0.000 0.460 72 D N 2.811 123.191 120.400 -0.034 0.000 2.456 72 D HA 0.032 4.672 4.640 0.000 0.000 0.219 72 D C 0.732 177.022 176.300 -0.017 0.000 1.126 72 D CA -0.125 53.892 54.000 0.029 0.000 0.890 72 D CB 1.514 42.344 40.800 0.051 0.000 1.025 72 D HN 0.707 nan 8.370 nan 0.000 0.511 73 T N -0.194 114.364 114.554 0.006 0.000 3.155 73 T HA -0.041 4.309 4.350 0.000 0.000 0.264 73 T C 1.506 176.203 174.700 -0.004 0.000 1.160 73 T CA 0.547 62.644 62.100 -0.004 0.000 1.075 73 T CB 0.287 69.162 68.868 0.011 0.000 0.921 73 T HN 0.080 nan 8.240 nan 0.000 0.533 74 S N 0.752 116.455 115.700 0.004 0.000 2.438 74 S HA 0.183 4.653 4.470 0.000 0.000 0.220 74 S C 1.867 176.463 174.600 -0.006 0.000 1.045 74 S CA 0.034 58.236 58.200 0.004 0.000 0.940 74 S CB 0.026 63.235 63.200 0.016 0.000 0.863 74 S HN 0.333 nan 8.310 nan 0.000 0.539 75 K N 1.822 122.220 120.400 -0.005 0.000 2.525 75 K HA 0.122 4.442 4.320 0.000 0.000 0.192 75 K C 0.062 176.630 176.600 -0.053 0.000 1.029 75 K CA 0.012 56.290 56.287 -0.016 0.000 1.029 75 K CB -0.376 32.129 32.500 0.008 0.000 0.814 75 K HN 0.345 nan 8.250 nan 0.000 0.503 76 N N 2.264 120.923 118.700 -0.069 0.000 2.681 76 N HA -0.190 4.550 4.740 0.000 0.000 0.259 76 N C -1.067 174.332 175.510 -0.185 0.000 1.066 76 N CA 0.755 53.737 53.050 -0.115 0.000 0.717 76 N CB -0.638 37.792 38.487 -0.094 0.000 0.885 76 N HN 0.531 nan 8.380 nan 0.000 0.547 77 Q N 0.052 119.718 119.800 -0.223 0.000 2.522 77 Q HA 0.549 4.889 4.340 0.000 0.000 0.285 77 Q C -1.463 174.288 176.000 -0.414 0.000 0.982 77 Q CA -1.016 54.594 55.803 -0.322 0.000 0.805 77 Q CB 1.177 29.733 28.738 -0.304 0.000 1.457 77 Q HN 0.239 nan 8.270 nan 0.000 0.394 78 Y N -1.090 118.844 120.300 -0.611 0.000 2.633 78 Y HA 0.826 5.376 4.550 0.000 0.000 0.339 78 Y C -1.601 174.056 175.900 -0.405 0.000 1.045 78 Y CA -1.224 56.547 58.100 -0.549 0.000 1.098 78 Y CB 1.139 39.451 38.460 -0.246 0.000 1.296 78 Y HN 0.675 nan 8.280 nan 0.000 0.494 79 Y N 0.578 121.125 120.300 0.412 0.000 2.665 79 Y HA 0.710 5.260 4.550 0.000 0.000 0.336 79 Y C -1.292 174.822 175.900 0.357 0.000 1.085 79 Y CA -1.488 56.798 58.100 0.310 0.000 1.096 79 Y CB 1.821 40.345 38.460 0.105 0.000 1.301 79 Y HN 0.683 nan 8.280 nan 0.000 0.493 80 L N 2.001 123.206 121.223 -0.030 0.000 2.404 80 L HA 0.592 4.932 4.340 0.000 0.000 0.272 80 L C -1.786 174.911 176.870 -0.289 0.000 0.980 80 L CA -0.498 54.066 54.840 -0.460 0.000 0.836 80 L CB 1.393 42.539 42.059 -1.521 0.000 1.238 80 L HN 0.571 nan 8.230 nan 0.000 0.408 81 D N 5.797 126.107 120.400 -0.150 0.000 2.462 81 D HA 0.337 4.977 4.640 0.000 0.000 0.245 81 D C -1.187 175.029 176.300 -0.139 0.000 1.122 81 D CA -0.098 53.816 54.000 -0.144 0.000 0.864 81 D CB 2.392 43.140 40.800 -0.086 0.000 1.098 81 D HN 0.371 nan 8.370 nan 0.000 0.541 82 L N 3.702 124.829 121.223 -0.159 0.000 2.295 82 L HA 0.313 4.653 4.340 0.000 0.000 0.281 82 L C -0.364 176.455 176.870 -0.085 0.000 1.018 82 L CA -0.604 54.171 54.840 -0.108 0.000 0.841 82 L CB 0.610 42.612 42.059 -0.096 0.000 1.218 82 L HN 0.072 nan 8.230 nan 0.000 0.424 83 N N 2.175 120.835 118.700 -0.066 0.000 2.415 83 N HA 0.064 4.804 4.740 0.000 0.000 0.248 83 N C 0.454 175.946 175.510 -0.029 0.000 1.271 83 N CA 0.617 53.637 53.050 -0.051 0.000 0.913 83 N CB 0.413 38.873 38.487 -0.046 0.000 1.129 83 N HN 0.671 nan 8.380 nan 0.000 0.444 84 S N -2.302 113.382 115.700 -0.027 0.000 3.237 84 S HA -0.162 4.308 4.470 0.000 0.000 0.329 84 S C 0.650 175.250 174.600 0.001 0.000 0.881 84 S CA 0.409 58.601 58.200 -0.013 0.000 1.297 84 S CB -2.434 60.760 63.200 -0.009 0.000 0.866 84 S HN 0.574 nan 8.310 nan 0.000 0.473 85 V N -0.714 119.201 119.914 0.001 0.000 3.747 85 V HA 0.776 4.896 4.120 0.000 0.000 0.299 85 V C 0.591 176.705 176.094 0.033 0.000 1.103 85 V CA 0.259 62.576 62.300 0.029 0.000 1.154 85 V CB 0.672 32.512 31.823 0.028 0.000 1.127 85 V HN 1.567 nan 8.190 nan 0.000 0.482 86 T N -3.884 110.703 114.554 0.055 0.000 2.739 86 T HA 0.314 4.664 4.350 0.000 0.000 0.303 86 T C 0.814 175.553 174.700 0.065 0.000 1.389 86 T CA 0.206 62.334 62.100 0.047 0.000 1.001 86 T CB 0.746 69.637 68.868 0.038 0.000 1.436 86 T HN 1.316 nan 8.240 nan 0.000 0.500 87 T N -0.378 114.206 114.554 0.050 0.000 2.714 87 T HA -0.257 4.093 4.350 0.000 0.000 0.268 87 T C 1.548 176.298 174.700 0.083 0.000 1.036 87 T CA 2.814 64.949 62.100 0.058 0.000 1.148 87 T CB -0.778 68.112 68.868 0.038 0.000 0.856 87 T HN 0.737 nan 8.240 nan 0.000 0.462 88 E N 1.052 121.294 120.200 0.069 0.000 2.070 88 E HA -0.130 4.220 4.350 0.000 0.000 0.197 88 E C 1.900 178.620 176.600 0.200 0.000 1.004 88 E CA 1.750 58.190 56.400 0.067 0.000 0.805 88 E CB -0.493 29.221 29.700 0.025 0.000 0.744 88 E HN 0.597 nan 8.360 nan 0.000 0.451 89 D N 0.022 120.557 120.400 0.224 0.000 2.392 89 D HA -0.064 4.576 4.640 0.000 0.000 0.228 89 D C -0.191 176.315 176.300 0.343 0.000 1.003 89 D CA 0.597 54.796 54.000 0.331 0.000 0.917 89 D CB -0.198 40.745 40.800 0.238 0.000 0.890 89 D HN 0.125 nan 8.370 nan 0.000 0.532 90 T N 1.317 116.037 114.554 0.275 0.000 2.769 90 T HA 0.440 4.790 4.350 0.000 0.000 0.293 90 T C 0.246 175.072 174.700 0.209 0.000 0.931 90 T CA -0.134 62.099 62.100 0.222 0.000 1.139 90 T CB 1.135 70.096 68.868 0.154 0.000 0.881 90 T HN 0.131 nan 8.240 nan 0.000 0.532 91 A N 2.974 125.857 122.820 0.105 0.000 2.483 91 A HA 0.729 5.049 4.320 0.000 0.000 0.294 91 A C -0.166 177.360 177.584 -0.098 0.000 1.077 91 A CA -1.059 50.907 52.037 -0.118 0.000 0.633 91 A CB 0.582 19.207 19.000 -0.624 0.000 1.318 91 A HN 0.695 nan 8.150 nan 0.000 0.455 92 T N -0.717 113.748 114.554 -0.149 0.000 2.733 92 T HA 0.625 4.975 4.350 0.000 0.000 0.294 92 T C -0.965 173.644 174.700 -0.151 0.000 0.956 92 T CA -0.063 61.993 62.100 -0.073 0.000 0.987 92 T CB -0.107 68.740 68.868 -0.035 0.000 0.920 92 T HN 0.397 nan 8.240 nan 0.000 0.470 93 Y N 2.743 122.975 120.300 -0.113 0.000 2.336 93 Y HA 0.486 5.036 4.550 -0.000 0.000 0.335 93 Y C -0.076 175.853 175.900 0.048 0.000 1.046 93 Y CA -0.919 57.200 58.100 0.031 0.000 1.198 93 Y CB 0.593 39.044 38.460 -0.014 0.000 1.182 93 Y HN 0.619 nan 8.280 nan 0.000 0.502 94 Y N 1.282 121.834 120.300 0.421 0.000 2.549 94 Y HA 0.618 5.168 4.550 -0.000 0.000 0.339 94 Y C -0.198 175.872 175.900 0.283 0.000 1.053 94 Y CA -1.487 56.848 58.100 0.392 0.000 1.105 94 Y CB 1.680 40.410 38.460 0.450 0.000 1.258 94 Y HN 0.680 nan 8.280 nan 0.000 0.478 95 c N 0.671 119.352 118.600 0.135 0.000 2.431 95 c HA 1.016 5.586 4.570 0.000 0.000 0.321 95 c C -0.511 173.437 174.090 -0.236 0.000 1.202 95 c CA -0.806 55.288 56.329 -0.392 0.000 1.398 95 c CB 0.006 41.838 42.510 -1.130 0.000 2.047 95 c HN 1.035 nan 8.230 nan 0.000 0.465 96 A N 3.617 126.194 122.820 -0.404 0.000 2.539 96 A HA 0.829 5.149 4.320 0.000 0.000 0.296 96 A C -0.456 176.966 177.584 -0.270 0.000 1.073 96 A CA -0.688 50.988 52.037 -0.603 0.000 0.700 96 A CB 0.952 18.753 19.000 -2.000 0.000 1.296 96 A HN 1.174 nan 8.150 nan 0.000 0.405 97 N N 0.099 118.693 118.700 -0.175 0.000 2.415 97 N HA 0.068 4.808 4.740 0.000 0.000 0.248 97 N C 0.724 176.044 175.510 -0.318 0.000 1.271 97 N CA -0.237 52.576 53.050 -0.395 0.000 0.913 97 N CB 0.560 38.639 38.487 -0.679 0.000 1.129 97 N HN 0.795 nan 8.380 nan 0.000 0.444 98 W N 1.615 122.631 121.300 -0.474 0.000 2.290 98 W HA -0.255 4.405 4.660 0.000 0.000 0.311 98 W C 1.259 177.594 176.519 -0.306 0.000 1.238 98 W CA 1.643 58.766 57.345 -0.369 0.000 1.255 98 W CB -0.269 28.942 29.460 -0.415 0.000 1.145 98 W HN 0.623 nan 8.180 nan 0.000 0.506 99 D N -0.829 119.461 120.400 -0.184 0.000 2.350 99 D HA -0.019 4.621 4.640 0.000 0.000 0.216 99 D C 2.046 178.167 176.300 -0.299 0.000 0.968 99 D CA 1.860 55.683 54.000 -0.294 0.000 0.894 99 D CB -0.536 40.160 40.800 -0.174 0.000 0.909 99 D HN 0.418 nan 8.370 nan 0.000 0.520 100 G N 1.145 109.779 108.800 -0.277 0.000 2.199 100 G HA2 -0.288 3.672 3.960 0.000 0.000 0.254 100 G HA3 -0.288 3.672 3.960 0.000 0.000 0.254 100 G C 0.826 175.747 174.900 0.035 0.000 0.982 100 G CA 0.476 45.535 45.100 -0.068 0.000 0.632 100 G HN 0.291 nan 8.290 nan 0.000 0.529 101 D N -0.576 119.668 120.400 -0.261 0.000 2.117 101 D HA -0.013 4.627 4.640 0.000 0.000 0.197 101 D C 0.491 176.654 176.300 -0.228 0.000 0.987 101 D CA 1.467 55.230 54.000 -0.395 0.000 0.829 101 D CB 0.029 40.276 40.800 -0.921 0.000 0.961 101 D HN 0.519 nan 8.370 nan 0.000 0.460 102 Y N -1.552 118.811 120.300 0.105 0.000 2.468 102 Y HA 0.452 5.002 4.550 -0.000 0.000 0.342 102 Y C -0.425 175.513 175.900 0.063 0.000 1.021 102 Y CA -1.223 56.983 58.100 0.178 0.000 1.079 102 Y CB 0.936 39.499 38.460 0.172 0.000 1.226 102 Y HN -0.172 nan 8.280 nan 0.000 0.460 103 W N -0.378 121.080 121.300 0.264 0.000 3.062 103 W HA 0.697 5.357 4.660 0.000 0.000 0.336 103 W C 0.053 176.686 176.519 0.189 0.000 1.224 103 W CA -1.399 56.067 57.345 0.203 0.000 1.159 103 W CB 1.583 31.134 29.460 0.151 0.000 1.454 103 W HN 0.749 nan 8.180 nan 0.000 0.569 104 G N 0.895 109.942 108.800 0.413 0.000 2.502 104 G HA2 0.318 4.278 3.960 0.000 0.000 0.305 104 G HA3 0.318 4.278 3.960 0.000 0.000 0.305 104 G C 0.691 175.773 174.900 0.304 0.000 1.190 104 G CA -0.349 44.905 45.100 0.257 0.000 0.933 104 G HN 0.486 nan 8.290 nan 0.000 0.503 105 Q N 0.069 119.973 119.800 0.174 0.000 2.135 105 Q HA 0.087 4.427 4.340 0.000 0.000 0.204 105 Q C 0.929 176.993 176.000 0.108 0.000 0.981 105 Q CA 1.440 57.329 55.803 0.144 0.000 0.856 105 Q CB -0.671 28.113 28.738 0.076 0.000 0.902 105 Q HN 1.959 nan 8.270 nan 0.000 0.425 106 G N 0.248 109.015 108.800 -0.055 0.000 3.367 106 G HA2 -0.070 3.890 3.960 0.000 0.000 0.686 106 G HA3 -0.070 3.890 3.960 0.000 0.000 0.686 106 G C -1.028 173.703 174.900 -0.282 0.000 1.146 106 G CA -0.088 44.683 45.100 -0.548 0.000 0.913 106 G HN 0.389 nan 8.290 nan 0.000 0.554 107 T N 2.171 116.582 114.554 -0.240 0.000 2.840 107 T HA 0.548 4.898 4.350 0.000 0.000 0.287 107 T C -0.076 174.600 174.700 -0.041 0.000 0.991 107 T CA -0.595 61.453 62.100 -0.087 0.000 0.964 107 T CB 1.020 69.871 68.868 -0.027 0.000 0.954 107 T HN 1.467 nan 8.240 nan 0.000 0.438 108 L N 7.046 128.256 121.223 -0.021 0.000 2.369 108 L HA 0.551 4.891 4.340 0.000 0.000 0.279 108 L C -0.763 176.137 176.870 0.049 0.000 1.108 108 L CA 0.194 55.050 54.840 0.027 0.000 0.852 108 L CB 0.563 42.633 42.059 0.019 0.000 1.169 108 L HN 0.466 nan 8.230 nan 0.000 0.452 109 V N 5.275 125.257 119.914 0.113 0.000 2.266 109 V HA 0.275 4.395 4.120 0.000 0.000 0.271 109 V C 0.500 176.653 176.094 0.098 0.000 1.032 109 V CA -0.465 61.872 62.300 0.062 0.000 0.806 109 V CB 0.751 32.548 31.823 -0.043 0.000 1.052 109 V HN 0.892 nan 8.190 nan 0.000 0.449 110 T N 3.459 118.050 114.554 0.062 0.000 2.849 110 T HA 0.484 4.834 4.350 0.000 0.000 0.284 110 T C -0.093 174.636 174.700 0.049 0.000 1.004 110 T CA -0.141 61.999 62.100 0.067 0.000 1.021 110 T CB 1.306 70.204 68.868 0.050 0.000 1.013 110 T HN 0.354 nan 8.240 nan 0.000 0.527 111 V N 4.155 124.103 119.914 0.057 0.000 2.502 111 V HA 0.270 4.390 4.120 0.000 0.000 0.261 111 V C 0.622 176.737 176.094 0.036 0.000 0.996 111 V CA -0.683 61.641 62.300 0.040 0.000 1.095 111 V CB -0.117 31.736 31.823 0.051 0.000 1.325 111 V HN 1.067 nan 8.190 nan 0.000 0.574 112 S N 1.675 117.392 115.700 0.028 0.000 2.633 112 S HA 0.598 5.068 4.470 0.000 0.000 0.257 112 S C 1.756 176.366 174.600 0.017 0.000 1.265 112 S CA 0.318 58.533 58.200 0.024 0.000 0.980 112 S CB 1.197 64.409 63.200 0.020 0.000 1.017 112 S HN 0.860 nan 8.310 nan 0.000 0.577 113 A N 1.411 124.239 122.820 0.014 0.000 1.862 113 A HA 0.268 4.588 4.320 0.000 0.000 0.217 113 A C 1.268 178.855 177.584 0.006 0.000 1.251 113 A CA 2.021 54.063 52.037 0.010 0.000 0.673 113 A CB -1.637 17.367 19.000 0.008 0.000 0.843 113 A HN 1.717 nan 8.150 nan 0.000 0.458 114 A N 0.000 122.823 122.820 0.004 0.000 2.254 114 A HA 0.000 4.320 4.320 0.000 0.000 0.244 114 A CA 0.000 52.038 52.037 0.001 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