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 2xbp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKIEAIIRP FKLDEVKIAL VNAGIVGMTV SEVRGFGRQK GQTERYRGSE DATA SEQUENCE YTVEFLQKLK LEIVVEDAQV DTVIDKIVAA ARTGENGDGK IFVSPVDQTI DATA SEQUENCE RIRTGEKNAD AIS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 K N 1.750 122.151 120.400 0.003 0.000 2.469 2 K HA 0.553 4.874 4.320 0.000 0.000 0.254 2 K C -1.428 175.176 176.600 0.007 0.000 0.939 2 K CA -0.791 55.500 56.287 0.006 0.000 0.812 2 K CB 2.976 35.480 32.500 0.008 0.000 1.301 2 K HN 0.640 nan 8.250 nan 0.000 0.433 3 K N 2.307 122.714 120.400 0.012 0.000 2.211 3 K HA 0.373 4.693 4.320 0.000 0.000 0.275 3 K C -0.703 175.911 176.600 0.024 0.000 1.024 3 K CA -0.536 55.760 56.287 0.015 0.000 0.887 3 K CB 0.519 33.029 32.500 0.016 0.000 1.084 3 K HN 0.411 nan 8.250 nan 0.000 0.463 4 I N 4.116 124.696 120.570 0.016 0.000 2.312 4 I HA 0.148 4.319 4.170 0.000 0.000 0.290 4 I C -0.281 175.847 176.117 0.019 0.000 1.008 4 I CA -0.050 61.258 61.300 0.013 0.000 1.226 4 I CB 1.549 39.545 38.000 -0.007 0.000 1.371 4 I HN 0.527 nan 8.210 nan 0.000 0.468 5 E N 5.778 126.005 120.200 0.046 0.000 2.129 5 E HA 0.692 5.042 4.350 0.000 0.000 0.268 5 E C -0.831 175.767 176.600 -0.003 0.000 0.900 5 E CA -0.750 55.687 56.400 0.061 0.000 0.755 5 E CB 1.815 31.614 29.700 0.164 0.000 1.117 5 E HN 0.633 nan 8.360 nan 0.000 0.410 6 A N 4.716 127.512 122.820 -0.040 0.000 2.318 6 A HA 0.537 4.857 4.320 0.000 0.000 0.317 6 A C -0.399 177.138 177.584 -0.079 0.000 1.159 6 A CA -0.636 51.340 52.037 -0.103 0.000 0.799 6 A CB 0.498 19.442 19.000 -0.093 0.000 1.194 6 A HN 0.614 nan 8.150 nan 0.000 0.479 7 I N 4.205 124.711 120.570 -0.107 0.000 2.331 7 I HA 0.456 4.627 4.170 0.000 0.000 0.292 7 I C -0.057 176.006 176.117 -0.090 0.000 0.998 7 I CA -0.310 60.950 61.300 -0.067 0.000 1.267 7 I CB 0.972 38.956 38.000 -0.027 0.000 1.386 7 I HN 0.714 nan 8.210 nan 0.000 0.476 8 I N 2.745 123.265 120.570 -0.084 0.000 3.145 8 I HA 0.590 4.761 4.170 0.000 0.000 0.313 8 I C -0.404 175.647 176.117 -0.110 0.000 1.122 8 I CA -1.299 59.937 61.300 -0.108 0.000 0.987 8 I CB 1.745 39.670 38.000 -0.125 0.000 1.236 8 I HN 0.428 nan 8.210 nan 0.000 0.453 9 R N 2.471 122.878 120.500 -0.154 0.000 2.537 9 R HA 0.209 4.549 4.340 0.000 0.000 0.280 9 R C -1.829 174.368 176.300 -0.171 0.000 1.058 9 R CA -1.061 54.947 56.100 -0.153 0.000 1.057 9 R CB 0.238 30.390 30.300 -0.246 0.000 0.973 9 R HN 0.474 nan 8.270 nan 0.000 0.438 10 P HA -0.193 nan 4.420 nan 0.000 0.216 10 P C 0.879 178.190 177.300 0.018 0.000 1.150 10 P CA 1.262 64.359 63.100 -0.004 0.000 0.837 10 P CB -0.000 31.730 31.700 0.051 0.000 0.786 11 F N -0.533 119.442 119.950 0.042 0.000 2.365 11 F HA 0.016 4.544 4.527 0.000 0.000 0.300 11 F C 1.424 177.239 175.800 0.025 0.000 1.090 11 F CA 1.031 59.054 58.000 0.039 0.000 1.408 11 F CB -1.127 37.903 39.000 0.051 0.000 1.060 11 F HN -0.282 nan 8.300 nan 0.000 0.534 12 K N 1.069 121.098 120.400 -0.617 0.000 2.486 12 K HA 0.015 4.335 4.320 0.000 0.000 0.194 12 K C 1.909 178.404 176.600 -0.176 0.000 1.033 12 K CA 0.371 56.379 56.287 -0.466 0.000 1.004 12 K CB -0.503 31.665 32.500 -0.552 0.000 0.798 12 K HN 0.385 nan 8.250 nan 0.000 0.495 13 L N 2.011 123.170 121.223 -0.106 0.000 2.013 13 L HA -0.239 4.102 4.340 0.000 0.000 0.212 13 L C 1.371 178.223 176.870 -0.031 0.000 1.073 13 L CA 2.042 56.848 54.840 -0.057 0.000 0.753 13 L CB -0.480 41.563 42.059 -0.027 0.000 0.890 13 L HN 0.091 nan 8.230 nan 0.000 0.432 14 D N -0.566 119.833 120.400 -0.003 0.000 2.084 14 D HA -0.241 4.399 4.640 0.000 0.000 0.194 14 D C 2.076 178.377 176.300 0.002 0.000 0.990 14 D CA 1.615 55.621 54.000 0.010 0.000 0.826 14 D CB -0.164 40.656 40.800 0.034 0.000 0.971 14 D HN 0.584 nan 8.370 nan 0.000 0.453 15 E N 0.419 120.620 120.200 0.002 0.000 2.058 15 E HA -0.154 4.196 4.350 0.000 0.000 0.194 15 E C 2.082 178.669 176.600 -0.021 0.000 0.997 15 E CA 0.973 57.373 56.400 0.000 0.000 0.801 15 E CB 0.147 29.853 29.700 0.010 0.000 0.746 15 E HN 0.014 nan 8.360 nan 0.000 0.450 16 V N 1.290 121.179 119.914 -0.042 0.000 2.358 16 V HA -0.227 3.894 4.120 0.000 0.000 0.246 16 V C 2.505 178.581 176.094 -0.030 0.000 1.047 16 V CA 2.019 64.292 62.300 -0.045 0.000 1.035 16 V CB -0.542 31.241 31.823 -0.066 0.000 0.658 16 V HN 0.276 nan 8.190 nan 0.000 0.452 17 K N 0.112 120.497 120.400 -0.026 0.000 2.032 17 K HA -0.191 4.129 4.320 0.000 0.000 0.209 17 K C 2.103 178.696 176.600 -0.011 0.000 1.048 17 K CA 1.893 58.170 56.287 -0.018 0.000 0.927 17 K CB -0.274 32.218 32.500 -0.013 0.000 0.712 17 K HN 0.415 nan 8.250 nan 0.000 0.441 18 I N 0.946 121.511 120.570 -0.008 0.000 2.226 18 I HA -0.269 3.901 4.170 0.000 0.000 0.245 18 I C 2.487 178.601 176.117 -0.006 0.000 1.100 18 I CA 1.211 62.509 61.300 -0.003 0.000 1.374 18 I CB -0.336 37.665 38.000 0.001 0.000 1.057 18 I HN 0.259 nan 8.210 nan 0.000 0.413 19 A N 0.836 123.651 122.820 -0.009 0.000 1.908 19 A HA -0.174 4.146 4.320 0.000 0.000 0.218 19 A C 2.294 179.871 177.584 -0.012 0.000 1.181 19 A CA 1.544 53.575 52.037 -0.011 0.000 0.627 19 A CB -0.853 18.138 19.000 -0.015 0.000 0.818 19 A HN 0.386 nan 8.150 nan 0.000 0.445 20 L N -0.804 120.411 121.223 -0.014 0.000 2.056 20 L HA -0.127 4.213 4.340 0.000 0.000 0.207 20 L C 2.533 179.397 176.870 -0.010 0.000 1.078 20 L CA 0.880 55.712 54.840 -0.014 0.000 0.749 20 L CB -0.538 41.511 42.059 -0.017 0.000 0.901 20 L HN 0.234 nan 8.230 nan 0.000 0.433 21 V N 0.299 120.208 119.914 -0.009 0.000 2.287 21 V HA -0.284 3.836 4.120 0.000 0.000 0.248 21 V C 2.166 178.257 176.094 -0.005 0.000 1.053 21 V CA 1.901 64.197 62.300 -0.006 0.000 1.027 21 V CB -0.659 31.161 31.823 -0.005 0.000 0.646 21 V HN 0.496 nan 8.190 nan 0.000 0.447 22 N N 0.510 119.208 118.700 -0.005 0.000 2.309 22 N HA -0.062 4.678 4.740 0.000 0.000 0.182 22 N C 1.629 177.136 175.510 -0.004 0.000 1.018 22 N CA 1.399 54.447 53.050 -0.004 0.000 0.876 22 N CB -0.408 38.078 38.487 -0.003 0.000 0.972 22 N HN 0.508 nan 8.380 nan 0.000 0.434 23 A N -0.244 122.572 122.820 -0.006 0.000 2.235 23 A HA 0.371 4.691 4.320 0.000 0.000 0.208 23 A C 1.457 179.037 177.584 -0.006 0.000 1.172 23 A CA 0.892 52.925 52.037 -0.006 0.000 0.786 23 A CB -0.370 18.625 19.000 -0.008 0.000 0.804 23 A HN 0.318 nan 8.150 nan 0.000 0.479 24 G N -1.096 107.701 108.800 -0.005 0.000 2.131 24 G HA2 -0.164 3.796 3.960 0.000 0.000 0.223 24 G HA3 -0.164 3.796 3.960 0.000 0.000 0.223 24 G C -0.027 174.870 174.900 -0.005 0.000 0.990 24 G CA -0.024 45.073 45.100 -0.005 0.000 0.671 24 G HN 0.265 nan 8.290 nan 0.000 0.521 25 I N 1.567 122.133 120.570 -0.007 0.000 2.588 25 I HA 0.208 4.379 4.170 0.000 0.000 0.283 25 I C 1.906 178.019 176.117 -0.006 0.000 1.119 25 I CA 0.644 61.940 61.300 -0.007 0.000 1.419 25 I CB 1.363 39.358 38.000 -0.009 0.000 1.394 25 I HN 0.420 nan 8.210 nan 0.000 0.562 26 V N 3.048 122.959 119.914 -0.005 0.000 3.528 26 V HA 0.574 4.694 4.120 0.000 0.000 0.294 26 V C 0.557 176.648 176.094 -0.005 0.000 1.404 26 V CA 0.278 62.575 62.300 -0.005 0.000 1.065 26 V CB 0.316 32.136 31.823 -0.004 0.000 0.904 26 V HN 0.771 nan 8.190 nan 0.000 0.435 27 G N 1.353 110.150 108.800 -0.006 0.000 2.753 27 G HA2 0.733 4.693 3.960 0.000 0.000 0.297 27 G HA3 0.733 4.693 3.960 0.000 0.000 0.297 27 G C -1.239 173.657 174.900 -0.007 0.000 1.430 27 G CA -0.493 44.604 45.100 -0.006 0.000 1.040 27 G HN 0.683 nan 8.290 nan 0.000 0.530 28 M N -0.150 119.446 119.600 -0.007 0.000 2.643 28 M HA 0.743 5.223 4.480 0.000 0.000 0.276 28 M C -1.593 174.702 176.300 -0.009 0.000 1.200 28 M CA -0.754 54.541 55.300 -0.009 0.000 0.863 28 M CB 2.092 34.685 32.600 -0.011 0.000 1.711 28 M HN 0.335 nan 8.290 nan 0.000 0.492 29 T N 2.128 116.677 114.554 -0.009 0.000 2.861 29 T HA 0.744 5.094 4.350 0.000 0.000 0.287 29 T C -0.813 173.880 174.700 -0.012 0.000 1.003 29 T CA -0.660 61.435 62.100 -0.009 0.000 0.977 29 T CB 1.976 70.839 68.868 -0.008 0.000 0.996 29 T HN 0.859 nan 8.240 nan 0.000 0.448 30 V N 0.412 120.319 119.914 -0.013 0.000 2.735 30 V HA 1.016 5.136 4.120 0.000 0.000 0.310 30 V C -0.454 175.631 176.094 -0.016 0.000 1.061 30 V CA -0.889 61.402 62.300 -0.015 0.000 0.913 30 V CB 1.767 33.580 31.823 -0.017 0.000 1.005 30 V HN 1.023 nan 8.190 nan 0.000 0.428 31 S N 1.865 117.554 115.700 -0.019 0.000 2.564 31 S HA 0.657 5.127 4.470 0.000 0.000 0.274 31 S C -0.909 173.675 174.600 -0.027 0.000 1.124 31 S CA -0.894 57.293 58.200 -0.021 0.000 0.869 31 S CB 1.934 65.121 63.200 -0.022 0.000 1.105 31 S HN 0.883 nan 8.310 nan 0.000 0.472 32 E N 0.872 121.055 120.200 -0.029 0.000 2.259 32 E HA 0.541 4.891 4.350 0.000 0.000 0.281 32 E C -0.039 176.532 176.600 -0.049 0.000 1.027 32 E CA -0.738 55.641 56.400 -0.035 0.000 0.838 32 E CB 1.501 31.184 29.700 -0.030 0.000 1.066 32 E HN 0.647 nan 8.360 nan 0.000 0.401 33 V N 0.310 120.188 119.914 -0.059 0.000 3.167 33 V HA 0.673 4.794 4.120 0.000 0.000 0.310 33 V C -0.729 175.306 176.094 -0.099 0.000 1.207 33 V CA -1.183 61.067 62.300 -0.084 0.000 1.059 33 V CB 2.128 33.908 31.823 -0.072 0.000 1.079 33 V HN 0.585 nan 8.190 nan 0.000 0.446 34 R N -0.258 120.152 120.500 -0.148 0.000 2.854 34 R HA 0.905 5.246 4.340 0.000 0.000 0.271 34 R C -0.292 175.938 176.300 -0.116 0.000 0.994 34 R CA -0.176 55.838 56.100 -0.143 0.000 0.945 34 R CB 2.255 32.432 30.300 -0.206 0.000 1.194 34 R HN 1.365 nan 8.270 nan 0.000 0.476 35 G N 0.838 109.688 108.800 0.084 0.000 2.623 35 G HA2 0.547 4.507 3.960 0.000 0.000 0.290 35 G HA3 0.547 4.507 3.960 0.000 0.000 0.290 35 G C -1.746 173.378 174.900 0.374 0.000 1.437 35 G CA -0.764 44.456 45.100 0.200 0.000 0.798 35 G HN 0.439 nan 8.290 nan 0.000 0.488 36 F N -1.150 118.941 119.950 0.236 0.000 2.603 36 F HA 0.889 5.416 4.527 0.000 0.000 0.317 36 F C 0.084 175.933 175.800 0.082 0.000 1.066 36 F CA -1.364 56.694 58.000 0.097 0.000 0.941 36 F CB 2.387 41.390 39.000 0.005 0.000 1.291 36 F HN 0.832 nan 8.300 nan 0.000 0.472 37 G N 2.055 111.011 108.800 0.260 0.000 3.191 37 G HA2 0.339 4.299 3.960 0.000 0.000 0.309 37 G HA3 0.339 4.299 3.960 0.000 0.000 0.309 37 G C -1.652 173.386 174.900 0.230 0.000 1.596 37 G CA -0.886 44.311 45.100 0.162 0.000 0.955 37 G HN 0.841 nan 8.290 nan 0.000 0.508 38 R N 2.413 123.103 120.500 0.318 0.000 2.280 38 R HA 0.232 4.572 4.340 0.000 0.000 0.326 38 R C 0.025 176.408 176.300 0.139 0.000 1.080 38 R CA -0.358 55.865 56.100 0.205 0.000 1.002 38 R CB 0.370 30.766 30.300 0.160 0.000 1.136 38 R HN 0.533 nan 8.270 nan 0.000 0.509 39 Q N 2.202 122.062 119.800 0.100 0.000 2.421 39 Q HA 0.009 4.349 4.340 0.000 0.000 0.255 39 Q C -0.141 175.894 176.000 0.058 0.000 1.013 39 Q CA 0.226 56.072 55.803 0.072 0.000 0.895 39 Q CB 1.014 29.786 28.738 0.057 0.000 1.271 39 Q HN 0.358 nan 8.270 nan 0.000 0.460 40 K N 0.554 120.983 120.400 0.047 0.000 2.504 40 K HA -0.117 4.204 4.320 0.000 0.000 0.278 40 K C 0.595 177.211 176.600 0.027 0.000 1.025 40 K CA 1.223 57.531 56.287 0.035 0.000 1.093 40 K CB -0.255 32.262 32.500 0.028 0.000 0.873 40 K HN 0.894 nan 8.250 nan 0.000 0.483 41 G N 2.742 111.554 108.800 0.020 0.000 2.184 41 G HA2 -0.229 3.731 3.960 0.000 0.000 0.264 41 G HA3 -0.229 3.731 3.960 0.000 0.000 0.264 41 G C -0.120 174.790 174.900 0.017 0.000 0.975 41 G CA 0.294 45.402 45.100 0.013 0.000 0.642 41 G HN 0.628 nan 8.290 nan 0.000 0.536 42 Q N 0.330 120.146 119.800 0.026 0.000 2.204 42 Q HA 0.699 5.040 4.340 0.000 0.000 0.254 42 Q C 0.417 176.438 176.000 0.035 0.000 0.981 42 Q CA 0.355 56.178 55.803 0.033 0.000 0.897 42 Q CB 1.713 30.478 28.738 0.045 0.000 1.273 42 Q HN 0.693 nan 8.270 nan 0.000 0.464 43 T N -3.011 111.568 114.554 0.041 0.000 2.907 43 T HA 0.532 4.883 4.350 0.000 0.000 0.292 43 T C -0.619 174.135 174.700 0.089 0.000 1.043 43 T CA -0.930 61.203 62.100 0.055 0.000 1.003 43 T CB 2.107 70.989 68.868 0.023 0.000 1.084 43 T HN 0.511 nan 8.240 nan 0.000 0.483 44 E N 1.065 121.349 120.200 0.141 0.000 2.175 44 E HA 0.372 4.723 4.350 0.000 0.000 0.278 44 E C -0.278 176.471 176.600 0.248 0.000 0.969 44 E CA -0.871 55.638 56.400 0.182 0.000 0.796 44 E CB 1.075 30.890 29.700 0.192 0.000 1.104 44 E HN 0.593 nan 8.360 nan 0.000 0.395 45 R N 3.958 124.587 120.500 0.216 0.000 2.308 45 R HA 0.213 4.553 4.340 0.000 0.000 0.305 45 R C -1.720 174.793 176.300 0.355 0.000 1.053 45 R CA -0.316 55.921 56.100 0.229 0.000 0.957 45 R CB 0.573 30.953 30.300 0.132 0.000 1.022 45 R HN 0.564 nan 8.270 nan 0.000 0.461 46 Y N 3.935 124.392 120.300 0.263 0.000 2.330 46 Y HA 0.241 4.791 4.550 0.000 0.000 0.324 46 Y C -0.678 175.345 175.900 0.205 0.000 1.093 46 Y CA -0.838 57.393 58.100 0.219 0.000 1.103 46 Y CB 1.088 39.648 38.460 0.167 0.000 1.183 46 Y HN 0.805 nan 8.280 nan 0.000 0.433 47 R N 4.300 124.513 120.500 -0.478 0.000 3.322 47 R HA -0.223 4.117 4.340 0.000 0.000 0.253 47 R C 0.943 177.174 176.300 -0.115 0.000 0.987 47 R CA 1.224 57.100 56.100 -0.372 0.000 0.666 47 R CB -1.787 28.192 30.300 -0.534 0.000 1.072 47 R HN 1.545 nan 8.270 nan 0.000 0.447 48 G N -1.238 107.528 108.800 -0.056 0.000 2.162 48 G HA2 -0.343 3.617 3.960 0.000 0.000 0.260 48 G HA3 -0.343 3.617 3.960 0.000 0.000 0.260 48 G C 0.013 174.900 174.900 -0.021 0.000 0.976 48 G CA 0.460 45.542 45.100 -0.029 0.000 0.655 48 G HN 0.493 nan 8.290 nan 0.000 0.533 49 S N -0.203 115.499 115.700 0.004 0.000 2.599 49 S HA 0.691 5.162 4.470 0.000 0.000 0.294 49 S C -0.775 173.706 174.600 -0.197 0.000 1.094 49 S CA -0.865 57.256 58.200 -0.131 0.000 0.931 49 S CB 2.126 65.204 63.200 -0.205 0.000 1.093 49 S HN 0.287 nan 8.310 nan 0.000 0.488 50 E N 1.237 121.213 120.200 -0.373 0.000 2.171 50 E HA 0.435 4.785 4.350 0.000 0.000 0.271 50 E C -1.511 174.795 176.600 -0.489 0.000 0.916 50 E CA -0.286 55.958 56.400 -0.261 0.000 0.774 50 E CB 1.406 31.032 29.700 -0.123 0.000 1.128 50 E HN 0.522 nan 8.360 nan 0.000 0.403 51 Y N 0.031 120.354 120.300 0.037 0.000 2.485 51 Y HA 0.202 4.752 4.550 0.000 0.000 0.345 51 Y C 1.525 177.415 175.900 -0.017 0.000 0.998 51 Y CA -0.546 57.561 58.100 0.012 0.000 1.059 51 Y CB 1.860 40.342 38.460 0.037 0.000 1.234 51 Y HN 0.500 nan 8.280 nan 0.000 0.461 52 T N -2.354 112.245 114.554 0.076 0.000 3.608 52 T HA 0.032 4.383 4.350 0.000 0.000 0.213 52 T C 1.091 175.704 174.700 -0.145 0.000 0.897 52 T CA 1.054 63.134 62.100 -0.033 0.000 1.533 52 T CB -0.746 68.074 68.868 -0.079 0.000 1.504 52 T HN 0.501 nan 8.240 nan 0.000 0.446 53 V N -0.721 118.995 119.914 -0.330 0.000 3.578 53 V HA 0.441 4.561 4.120 0.000 0.000 0.290 53 V C -0.054 175.681 176.094 -0.598 0.000 1.376 53 V CA -0.643 61.165 62.300 -0.819 0.000 1.083 53 V CB -0.999 30.150 31.823 -1.124 0.000 0.911 53 V HN 0.342 nan 8.190 nan 0.000 0.433 54 E N 1.388 121.446 120.200 -0.237 0.000 2.442 54 E HA 0.281 4.632 4.350 0.000 0.000 0.262 54 E C -0.545 175.975 176.600 -0.132 0.000 1.004 54 E CA 0.016 56.317 56.400 -0.166 0.000 0.928 54 E CB 0.130 29.858 29.700 0.047 0.000 0.937 54 E HN 0.442 nan 8.360 nan 0.000 0.446 55 F N 2.148 122.110 119.950 0.021 0.000 2.495 55 F HA 0.172 4.699 4.527 0.000 0.000 0.365 55 F C 0.339 176.071 175.800 -0.113 0.000 1.090 55 F CA -0.057 57.958 58.000 0.025 0.000 1.235 55 F CB 0.087 39.110 39.000 0.038 0.000 1.119 55 F HN 0.178 nan 8.300 nan 0.000 0.562 56 L N 3.437 124.694 121.223 0.056 0.000 2.334 56 L HA 0.376 4.717 4.340 0.000 0.000 0.273 56 L C -0.112 176.674 176.870 -0.140 0.000 1.013 56 L CA -1.304 53.424 54.840 -0.187 0.000 0.816 56 L CB 1.308 43.197 42.059 -0.282 0.000 1.278 56 L HN 0.387 nan 8.230 nan 0.000 0.431 57 Q N 3.041 122.710 119.800 -0.218 0.000 2.330 57 Q HA 0.234 4.574 4.340 0.000 0.000 0.279 57 Q C -0.724 175.202 176.000 -0.124 0.000 1.024 57 Q CA 0.340 56.057 55.803 -0.143 0.000 0.900 57 Q CB 1.045 29.709 28.738 -0.123 0.000 1.221 57 Q HN 0.343 nan 8.270 nan 0.000 0.396 58 K N 1.792 122.144 120.400 -0.079 0.000 2.439 58 K HA 0.596 4.916 4.320 0.000 0.000 0.260 58 K C -0.464 176.104 176.600 -0.052 0.000 1.032 58 K CA -0.856 55.393 56.287 -0.063 0.000 0.882 58 K CB 1.455 33.924 32.500 -0.051 0.000 1.420 58 K HN 0.406 nan 8.250 nan 0.000 0.455 59 L N 1.029 122.222 121.223 -0.050 0.000 2.346 59 L HA 0.488 4.828 4.340 0.000 0.000 0.274 59 L C -0.204 176.642 176.870 -0.040 0.000 1.007 59 L CA -0.894 53.921 54.840 -0.043 0.000 0.818 59 L CB 1.976 44.009 42.059 -0.043 0.000 1.284 59 L HN 0.425 nan 8.230 nan 0.000 0.424 60 K N 3.672 124.054 120.400 -0.029 0.000 2.293 60 K HA 0.568 4.889 4.320 0.000 0.000 0.267 60 K C -1.295 175.294 176.600 -0.019 0.000 1.010 60 K CA -0.472 55.805 56.287 -0.018 0.000 0.875 60 K CB 0.858 33.354 32.500 -0.006 0.000 1.106 60 K HN 0.518 nan 8.250 nan 0.000 0.450 61 L N 3.971 125.180 121.223 -0.022 0.000 2.289 61 L HA 0.411 4.751 4.340 0.000 0.000 0.285 61 L C -0.270 176.593 176.870 -0.011 0.000 1.049 61 L CA -0.592 54.236 54.840 -0.021 0.000 0.804 61 L CB 1.543 43.583 42.059 -0.032 0.000 1.195 61 L HN 0.652 nan 8.230 nan 0.000 0.428 62 E N 4.384 124.580 120.200 -0.007 0.000 2.224 62 E HA 0.590 4.941 4.350 0.000 0.000 0.265 62 E C -1.295 175.303 176.600 -0.004 0.000 0.878 62 E CA -0.497 55.903 56.400 -0.000 0.000 0.759 62 E CB 2.720 32.421 29.700 0.002 0.000 1.164 62 E HN 0.397 nan 8.360 nan 0.000 0.414 63 I N 2.560 123.128 120.570 -0.003 0.000 2.500 63 I HA 0.238 4.408 4.170 0.000 0.000 0.286 63 I C -0.825 175.291 176.117 -0.002 0.000 1.063 63 I CA -0.851 60.446 61.300 -0.005 0.000 1.062 63 I CB 1.858 39.852 38.000 -0.010 0.000 1.223 63 I HN 0.196 nan 8.210 nan 0.000 0.435 64 V N 6.959 126.871 119.914 -0.002 0.000 2.394 64 V HA 0.670 4.790 4.120 0.000 0.000 0.282 64 V C 0.063 176.155 176.094 -0.002 0.000 1.031 64 V CA -0.506 61.794 62.300 -0.001 0.000 0.881 64 V CB 1.620 33.443 31.823 -0.001 0.000 0.982 64 V HN 0.558 nan 8.190 nan 0.000 0.451 65 V N 1.633 121.546 119.914 -0.002 0.000 3.181 65 V HA 0.686 4.806 4.120 0.000 0.000 0.308 65 V C -0.328 175.765 176.094 -0.002 0.000 1.214 65 V CA -1.044 61.255 62.300 -0.003 0.000 1.053 65 V CB 2.109 33.930 31.823 -0.004 0.000 1.069 65 V HN 0.686 nan 8.190 nan 0.000 0.441 66 E N 0.954 121.153 120.200 -0.002 0.000 2.404 66 E HA 0.074 4.425 4.350 0.000 0.000 0.261 66 E C 0.235 176.834 176.600 -0.001 0.000 1.074 66 E CA 0.067 56.466 56.400 -0.002 0.000 0.917 66 E CB 0.927 30.625 29.700 -0.002 0.000 0.965 66 E HN 0.792 nan 8.360 nan 0.000 0.433 67 D N 1.745 122.145 120.400 -0.001 0.000 2.133 67 D HA -0.175 4.465 4.640 0.000 0.000 0.195 67 D C 1.563 177.862 176.300 -0.001 0.000 0.997 67 D CA 1.769 55.769 54.000 -0.000 0.000 0.840 67 D CB -0.182 40.618 40.800 0.000 0.000 0.947 67 D HN 0.544 nan 8.370 nan 0.000 0.452 68 A N 0.185 123.004 122.820 -0.002 0.000 2.172 68 A HA -0.146 4.174 4.320 0.000 0.000 0.216 68 A C 1.852 179.434 177.584 -0.003 0.000 1.154 68 A CA 0.979 53.014 52.037 -0.002 0.000 0.701 68 A CB -0.318 18.680 19.000 -0.002 0.000 0.789 68 A HN 0.247 nan 8.150 nan 0.000 0.465 69 Q N -0.944 118.854 119.800 -0.004 0.000 2.356 69 Q HA 0.115 4.455 4.340 0.000 0.000 0.205 69 Q C 1.591 177.588 176.000 -0.006 0.000 0.901 69 Q CA 0.236 56.036 55.803 -0.005 0.000 0.938 69 Q CB 0.247 28.982 28.738 -0.005 0.000 1.081 69 Q HN 0.456 nan 8.270 nan 0.000 0.517 70 V N 1.424 121.335 119.914 -0.005 0.000 2.295 70 V HA -0.274 3.847 4.120 0.000 0.000 0.246 70 V C 1.458 177.547 176.094 -0.010 0.000 1.049 70 V CA 2.101 64.397 62.300 -0.007 0.000 1.024 70 V CB -0.302 31.519 31.823 -0.003 0.000 0.648 70 V HN 0.338 nan 8.190 nan 0.000 0.447 71 D N -0.299 120.096 120.400 -0.009 0.000 2.144 71 D HA -0.120 4.520 4.640 0.000 0.000 0.200 71 D C 2.290 178.583 176.300 -0.012 0.000 0.978 71 D CA 1.677 55.670 54.000 -0.011 0.000 0.833 71 D CB -0.408 40.388 40.800 -0.008 0.000 0.961 71 D HN 0.395 nan 8.370 nan 0.000 0.470 72 T N 0.470 115.017 114.554 -0.011 0.000 2.708 72 T HA -0.102 4.249 4.350 0.000 0.000 0.266 72 T C 2.249 176.941 174.700 -0.014 0.000 1.037 72 T CA 0.830 62.923 62.100 -0.011 0.000 1.146 72 T CB -0.339 68.524 68.868 -0.009 0.000 0.865 72 T HN -0.026 nan 8.240 nan 0.000 0.435 73 V N 1.798 121.703 119.914 -0.015 0.000 2.295 73 V HA -0.135 3.985 4.120 0.000 0.000 0.246 73 V C 2.455 178.534 176.094 -0.025 0.000 1.049 73 V CA 1.259 63.547 62.300 -0.019 0.000 1.024 73 V CB -0.546 31.267 31.823 -0.017 0.000 0.648 73 V HN 0.420 nan 8.190 nan 0.000 0.447 74 I N 0.175 120.729 120.570 -0.027 0.000 2.394 74 I HA -0.151 4.019 4.170 0.000 0.000 0.251 74 I C 2.198 178.295 176.117 -0.034 0.000 1.136 74 I CA 1.284 62.563 61.300 -0.035 0.000 1.425 74 I CB -1.391 36.588 38.000 -0.035 0.000 1.079 74 I HN 0.336 nan 8.210 nan 0.000 0.425 75 D N 1.092 121.477 120.400 -0.026 0.000 2.117 75 D HA -0.149 4.491 4.640 0.000 0.000 0.197 75 D C 2.167 178.453 176.300 -0.024 0.000 0.987 75 D CA 0.981 54.967 54.000 -0.023 0.000 0.829 75 D CB -0.030 40.760 40.800 -0.017 0.000 0.961 75 D HN 0.205 nan 8.370 nan 0.000 0.460 76 K N 0.553 120.939 120.400 -0.023 0.000 2.057 76 K HA -0.048 4.273 4.320 0.000 0.000 0.207 76 K C 2.398 178.980 176.600 -0.030 0.000 1.049 76 K CA 0.417 56.690 56.287 -0.023 0.000 0.931 76 K CB -0.476 32.013 32.500 -0.020 0.000 0.714 76 K HN 0.283 nan 8.250 nan 0.000 0.440 77 I N 0.724 121.271 120.570 -0.038 0.000 2.142 77 I HA -0.268 3.903 4.170 0.000 0.000 0.240 77 I C 2.380 178.465 176.117 -0.054 0.000 1.078 77 I CA 0.960 62.230 61.300 -0.050 0.000 1.343 77 I CB -0.470 37.495 38.000 -0.058 0.000 1.046 77 I HN -0.162 nan 8.210 nan 0.000 0.405 78 V N 1.181 121.065 119.914 -0.050 0.000 2.287 78 V HA -0.341 3.779 4.120 0.000 0.000 0.248 78 V C 2.721 178.793 176.094 -0.037 0.000 1.053 78 V CA 2.215 64.486 62.300 -0.048 0.000 1.027 78 V CB -1.073 30.725 31.823 -0.043 0.000 0.646 78 V HN 0.529 nan 8.190 nan 0.000 0.447 79 A N -0.449 122.354 122.820 -0.029 0.000 1.930 79 A HA -0.029 4.292 4.320 0.000 0.000 0.217 79 A C 2.317 179.890 177.584 -0.019 0.000 1.175 79 A CA 2.007 54.032 52.037 -0.019 0.000 0.627 79 A CB -0.581 18.411 19.000 -0.014 0.000 0.815 79 A HN 0.586 nan 8.150 nan 0.000 0.443 80 A N -0.828 121.975 122.820 -0.028 0.000 1.975 80 A HA 0.437 4.757 4.320 0.000 0.000 0.215 80 A C 2.286 179.838 177.584 -0.053 0.000 1.170 80 A CA 1.397 53.416 52.037 -0.031 0.000 0.656 80 A CB -0.537 18.443 19.000 -0.033 0.000 0.821 80 A HN 0.903 nan 8.150 nan 0.000 0.449 81 A N 0.395 123.173 122.820 -0.070 0.000 2.081 81 A HA 0.152 4.473 4.320 0.000 0.000 0.214 81 A C 1.423 178.953 177.584 -0.089 0.000 1.158 81 A CA 0.340 52.311 52.037 -0.109 0.000 0.724 81 A CB -0.276 18.657 19.000 -0.111 0.000 0.826 81 A HN 0.665 nan 8.150 nan 0.000 0.463 82 R N -0.119 120.354 120.500 -0.046 0.000 2.641 82 R HA 0.375 4.716 4.340 0.000 0.000 0.269 82 R C 0.481 176.790 176.300 0.014 0.000 1.074 82 R CA 0.767 56.855 56.100 -0.019 0.000 1.133 82 R CB 0.129 30.422 30.300 -0.012 0.000 1.029 82 R HN 0.148 nan 8.270 nan 0.000 0.488 83 T N -2.956 111.621 114.554 0.039 0.000 2.993 83 T HA 0.261 4.611 4.350 0.000 0.000 0.260 83 T C 1.254 175.990 174.700 0.060 0.000 0.939 83 T CA 0.255 62.401 62.100 0.077 0.000 0.886 83 T CB 0.443 69.394 68.868 0.138 0.000 1.209 83 T HN 0.940 nan 8.240 nan 0.000 0.518 84 G N 1.247 110.073 108.800 0.044 0.000 2.195 84 G HA2 -0.194 3.766 3.960 0.000 0.000 0.246 84 G HA3 -0.194 3.766 3.960 0.000 0.000 0.246 84 G C -0.235 174.692 174.900 0.045 0.000 0.984 84 G CA 0.115 45.238 45.100 0.039 0.000 0.633 84 G HN 0.680 nan 8.290 nan 0.000 0.525 85 E N 0.999 121.235 120.200 0.061 0.000 2.204 85 E HA 0.416 4.766 4.350 0.000 0.000 0.276 85 E C 0.360 177.000 176.600 0.068 0.000 0.974 85 E CA -0.483 55.958 56.400 0.068 0.000 0.815 85 E CB 0.784 30.538 29.700 0.089 0.000 1.119 85 E HN 0.537 nan 8.360 nan 0.000 0.393 86 N N 0.765 119.504 118.700 0.065 0.000 2.407 86 N HA 0.107 4.847 4.740 0.000 0.000 0.250 86 N C 0.703 176.261 175.510 0.080 0.000 1.236 86 N CA 0.749 53.838 53.050 0.065 0.000 0.879 86 N CB 0.687 39.213 38.487 0.065 0.000 1.088 86 N HN 0.646 nan 8.380 nan 0.000 0.450 87 G N 0.703 109.542 108.800 0.065 0.000 2.184 87 G HA2 -0.231 3.730 3.960 0.000 0.000 0.206 87 G HA3 -0.231 3.730 3.960 0.000 0.000 0.206 87 G C 0.394 175.315 174.900 0.034 0.000 0.995 87 G CA 0.179 45.317 45.100 0.063 0.000 0.651 87 G HN 0.609 nan 8.290 nan 0.000 0.511 88 D N 0.765 121.176 120.400 0.020 0.000 2.264 88 D HA 0.376 5.017 4.640 0.000 0.000 0.208 88 D C 1.661 177.932 176.300 -0.048 0.000 0.966 88 D CA 2.436 56.429 54.000 -0.012 0.000 0.864 88 D CB 0.143 40.937 40.800 -0.010 0.000 0.933 88 D HN 1.620 nan 8.370 nan 0.000 0.499 89 G N -0.507 108.264 108.800 -0.049 0.000 2.354 89 G HA2 0.081 4.042 3.960 0.000 0.000 0.582 89 G HA3 0.081 4.042 3.960 0.000 0.000 0.582 89 G C -1.297 173.528 174.900 -0.125 0.000 1.316 89 G CA -0.749 44.300 45.100 -0.085 0.000 0.995 89 G HN 0.138 nan 8.290 nan 0.000 0.573 90 K N -0.843 119.432 120.400 -0.209 0.000 2.546 90 K HA 0.712 5.033 4.320 0.000 0.000 0.264 90 K C -1.226 175.019 176.600 -0.591 0.000 0.937 90 K CA -0.909 55.152 56.287 -0.377 0.000 0.833 90 K CB 1.752 34.021 32.500 -0.385 0.000 1.378 90 K HN 0.584 nan 8.250 nan 0.000 0.432 91 I N 3.478 123.659 120.570 -0.648 0.000 2.465 91 I HA 0.439 4.609 4.170 0.000 0.000 0.291 91 I C -1.192 174.532 176.117 -0.655 0.000 1.014 91 I CA -0.854 60.116 61.300 -0.550 0.000 1.093 91 I CB 1.273 39.122 38.000 -0.251 0.000 1.267 91 I HN 0.404 nan 8.210 nan 0.000 0.431 92 F N 5.131 125.066 119.950 -0.025 0.000 2.493 92 F HA 0.535 5.063 4.527 0.001 0.000 0.329 92 F C -0.142 175.646 175.800 -0.020 0.000 1.126 92 F CA -1.001 56.985 58.000 -0.023 0.000 0.937 92 F CB 1.681 40.666 39.000 -0.026 0.000 1.146 92 F HN -0.040 nan 8.300 nan 0.000 0.442 93 V N 2.789 122.789 119.914 0.144 0.000 2.435 93 V HA 0.728 4.848 4.120 0.000 0.000 0.290 93 V C -0.291 175.844 176.094 0.070 0.000 1.030 93 V CA -0.559 61.787 62.300 0.077 0.000 0.881 93 V CB 1.525 33.371 31.823 0.040 0.000 0.983 93 V HN 0.868 nan 8.190 nan 0.000 0.445 94 S N 5.301 121.030 115.700 0.048 0.000 2.595 94 S HA 0.768 5.238 4.470 0.000 0.000 0.281 94 S C -3.202 171.408 174.600 0.016 0.000 1.117 94 S CA -1.744 56.473 58.200 0.028 0.000 0.873 94 S CB 2.536 65.749 63.200 0.021 0.000 1.108 94 S HN 0.480 nan 8.310 nan 0.000 0.477 95 P HA 0.368 nan 4.420 nan 0.000 0.275 95 P C -1.047 176.254 177.300 0.002 0.000 1.227 95 P CA -0.428 62.675 63.100 0.004 0.000 0.781 95 P CB 0.769 32.470 31.700 0.002 0.000 0.906 96 V N 3.599 123.514 119.914 0.002 0.000 2.378 96 V HA 0.126 4.246 4.120 0.000 0.000 0.288 96 V C 0.801 176.895 176.094 -0.001 0.000 1.016 96 V CA -0.130 62.170 62.300 -0.000 0.000 0.840 96 V CB 1.394 33.217 31.823 0.000 0.000 0.994 96 V HN 0.453 nan 8.190 nan 0.000 0.431 97 D N 2.525 122.923 120.400 -0.002 0.000 2.162 97 D HA 0.040 4.680 4.640 0.000 0.000 0.203 97 D C 0.548 176.847 176.300 -0.003 0.000 0.967 97 D CA 1.157 55.156 54.000 -0.003 0.000 0.840 97 D CB 0.465 41.262 40.800 -0.004 0.000 0.972 97 D HN 0.637 nan 8.370 nan 0.000 0.482 98 Q N -0.755 119.043 119.800 -0.003 0.000 2.340 98 Q HA 0.473 4.813 4.340 0.000 0.000 0.276 98 Q C -1.223 174.775 176.000 -0.003 0.000 1.048 98 Q CA -0.451 55.350 55.803 -0.003 0.000 0.832 98 Q CB 2.764 31.500 28.738 -0.003 0.000 1.373 98 Q HN -0.182 nan 8.270 nan 0.000 0.409 99 T N 1.944 116.496 114.554 -0.003 0.000 2.841 99 T HA 0.704 5.055 4.350 0.000 0.000 0.283 99 T C -0.842 173.856 174.700 -0.003 0.000 1.000 99 T CA -0.456 61.642 62.100 -0.003 0.000 0.977 99 T CB 0.750 69.616 68.868 -0.003 0.000 0.979 99 T HN 0.315 nan 8.240 nan 0.000 0.446 100 I N 1.975 122.543 120.570 -0.003 0.000 2.499 100 I HA 0.443 4.613 4.170 0.000 0.000 0.288 100 I C 0.094 176.209 176.117 -0.003 0.000 1.048 100 I CA -0.757 60.541 61.300 -0.003 0.000 1.062 100 I CB 1.935 39.933 38.000 -0.003 0.000 1.238 100 I HN 0.393 nan 8.210 nan 0.000 0.426 101 R N 5.527 126.026 120.500 -0.003 0.000 2.248 101 R HA 0.405 4.746 4.340 0.000 0.000 0.328 101 R C 0.708 177.007 176.300 -0.003 0.000 1.067 101 R CA -0.110 55.988 56.100 -0.003 0.000 0.924 101 R CB 0.525 30.823 30.300 -0.003 0.000 1.013 101 R HN 0.753 nan 8.270 nan 0.000 0.454 102 I N 3.739 124.307 120.570 -0.003 0.000 2.226 102 I HA -0.280 3.890 4.170 0.000 0.000 0.245 102 I C 2.483 178.598 176.117 -0.003 0.000 1.100 102 I CA 1.241 62.539 61.300 -0.003 0.000 1.374 102 I CB -0.226 37.772 38.000 -0.003 0.000 1.057 102 I HN 0.709 nan 8.210 nan 0.000 0.413 103 R N 0.640 121.138 120.500 -0.003 0.000 2.096 103 R HA -0.178 4.162 4.340 0.000 0.000 0.235 103 R C 2.078 178.377 176.300 -0.002 0.000 1.127 103 R CA 2.149 58.248 56.100 -0.002 0.000 0.968 103 R CB -0.073 30.226 30.300 -0.002 0.000 0.861 103 R HN 0.499 nan 8.270 nan 0.000 0.440 104 T N -5.445 109.107 114.554 -0.002 0.000 2.959 104 T HA 0.250 4.600 4.350 0.000 0.000 0.254 104 T C 1.234 175.932 174.700 -0.002 0.000 1.003 104 T CA 0.404 62.503 62.100 -0.002 0.000 0.950 104 T CB 0.940 69.807 68.868 -0.002 0.000 1.090 104 T HN 0.343 nan 8.240 nan 0.000 0.503 105 G N 1.673 110.472 108.800 -0.002 0.000 2.168 105 G HA2 -0.265 3.696 3.960 0.000 0.000 0.263 105 G HA3 -0.265 3.696 3.960 0.000 0.000 0.263 105 G C -0.172 174.726 174.900 -0.002 0.000 0.977 105 G CA 0.301 45.399 45.100 -0.002 0.000 0.659 105 G HN 0.698 nan 8.290 nan 0.000 0.533 106 E N 0.045 120.244 120.200 -0.002 0.000 2.418 106 E HA 0.449 4.799 4.350 0.000 0.000 0.261 106 E C 0.340 176.939 176.600 -0.002 0.000 1.070 106 E CA 0.416 56.814 56.400 -0.002 0.000 0.931 106 E CB 0.390 30.089 29.700 -0.002 0.000 0.954 106 E HN 0.319 nan 8.360 nan 0.000 0.439 107 K N 2.257 122.655 120.400 -0.002 0.000 2.318 107 K HA 0.299 4.619 4.320 0.000 0.000 0.249 107 K C -0.218 176.381 176.600 -0.002 0.000 0.942 107 K CA -0.667 55.619 56.287 -0.002 0.000 0.808 107 K CB 1.372 33.870 32.500 -0.002 0.000 1.189 107 K HN 0.464 nan 8.250 nan 0.000 0.428 108 N N 0.411 119.110 118.700 -0.002 0.000 1.293 108 N HA -0.359 4.381 4.740 0.000 0.000 0.140 108 N C 1.092 176.600 175.510 -0.002 0.000 0.753 108 N CA 1.985 55.034 53.050 -0.002 0.000 0.979 108 N CB -1.508 36.978 38.487 -0.002 0.000 1.228 108 N HN 0.633 nan 8.380 nan 0.000 0.509 109 A N 0.603 123.422 122.820 -0.002 0.000 1.948 109 A HA -0.196 4.124 4.320 0.000 0.000 0.220 109 A C 1.639 179.221 177.584 -0.002 0.000 1.177 109 A CA 2.596 54.632 52.037 -0.002 0.000 0.636 109 A CB -0.620 18.379 19.000 -0.002 0.000 0.815 109 A HN 0.632 nan 8.150 nan 0.000 0.449 110 D N -0.145 120.254 120.400 -0.002 0.000 2.178 110 D HA -0.012 4.629 4.640 0.000 0.000 0.201 110 D C 1.946 178.244 176.300 -0.002 0.000 0.980 110 D CA 1.402 55.401 54.000 -0.002 0.000 0.842 110 D CB -0.282 40.517 40.800 -0.002 0.000 0.948 110 D HN 0.471 nan 8.370 nan 0.000 0.472 111 A N 0.477 123.295 122.820 -0.002 0.000 2.208 111 A HA 0.090 4.411 4.320 0.000 0.000 0.209 111 A C 1.777 179.360 177.584 -0.003 0.000 1.161 111 A CA 0.115 52.151 52.037 -0.002 0.000 0.782 111 A CB -0.418 18.580 19.000 -0.003 0.000 0.816 111 A HN 0.390 nan 8.150 nan 0.000 0.477 112 I N -4.275 116.293 120.570 -0.003 0.000 3.947 112 I HA 0.354 4.525 4.170 0.000 0.000 0.327 112 I C -0.106 176.010 176.117 -0.003 0.000 1.519 112 I CA -0.294 61.005 61.300 -0.003 0.000 1.122 112 I CB 0.454 38.452 38.000 -0.003 0.000 1.146 112 I HN -0.067 nan 8.210 nan 0.000 0.442 113 S N 0.000 115.699 115.700 -0.002 0.000 2.498 113 S HA 0.000 4.470 4.470 0.000 0.000 0.327 113 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 113 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 113 S HN 0.000 nan 8.310 nan 0.000 0.517