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 2dyy_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKEVIFTENA PKPIGPYSQA IKAGNFLFIA GQIPIDPKTG EIVXGDIKDQ DATA SEQUENCE TRQVLENIKA ILEAAGYSLN DVIKVTVYLK DXXXXAKMNE VYAEYFGESK DATA SEQUENCE PARVAVEVSR LPKDVLIEIE AIAYK 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 0.000 176.355 176.300 0.091 0.000 1.140 1 M CA 0.000 55.345 55.300 0.074 0.000 0.988 1 M CB 0.000 32.647 32.600 0.079 0.000 1.302 2 K N 2.578 123.023 120.400 0.075 0.000 2.575 2 K HA 0.684 5.004 4.320 -0.000 0.000 0.236 2 K C -0.770 175.871 176.600 0.068 0.000 0.976 2 K CA 0.290 56.622 56.287 0.075 0.000 0.985 2 K CB 0.467 32.999 32.500 0.053 0.000 1.198 2 K HN 0.745 nan 8.250 nan 0.000 0.464 3 E N 2.142 122.392 120.200 0.084 0.000 2.272 3 E HA 0.399 4.749 4.350 -0.000 0.000 0.269 3 E C -1.125 175.524 176.600 0.083 0.000 0.877 3 E CA -1.338 55.107 56.400 0.076 0.000 0.755 3 E CB 1.990 31.736 29.700 0.077 0.000 1.192 3 E HN 0.167 nan 8.360 nan 0.000 0.422 4 V N 4.093 124.049 119.914 0.069 0.000 2.583 4 V HA 0.302 4.422 4.120 -0.000 0.000 0.287 4 V C -0.574 175.576 176.094 0.094 0.000 1.051 4 V CA -0.386 61.959 62.300 0.075 0.000 1.010 4 V CB 0.610 32.465 31.823 0.054 0.000 0.988 4 V HN 0.655 nan 8.190 nan 0.000 0.478 5 I N 7.180 127.811 120.570 0.103 0.000 2.412 5 I HA 0.518 4.687 4.170 -0.000 0.000 0.296 5 I C -0.490 175.727 176.117 0.167 0.000 0.987 5 I CA -0.320 61.046 61.300 0.111 0.000 1.180 5 I CB 1.285 39.327 38.000 0.071 0.000 1.340 5 I HN 0.771 nan 8.210 nan 0.000 0.455 6 F N 4.372 124.321 119.950 -0.002 0.000 2.588 6 F HA 0.505 5.032 4.527 -0.000 0.000 0.318 6 F C -0.748 175.047 175.800 -0.007 0.000 1.155 6 F CA -0.210 57.780 58.000 -0.017 0.000 0.967 6 F CB 1.808 40.794 39.000 -0.024 0.000 1.236 6 F HN 0.422 nan 8.300 nan 0.000 0.455 7 T N 4.679 118.703 114.554 -0.883 0.000 2.916 7 T HA 0.273 4.623 4.350 -0.000 0.000 0.298 7 T C 0.375 174.586 174.700 -0.814 0.000 1.031 7 T CA -0.449 61.268 62.100 -0.638 0.000 0.993 7 T CB 1.474 70.174 68.868 -0.280 0.000 1.045 7 T HN 0.725 nan 8.240 nan 0.000 0.454 8 E N 2.800 122.699 120.200 -0.502 0.000 2.338 8 E HA -0.054 4.296 4.350 -0.000 0.000 0.197 8 E C 1.195 177.679 176.600 -0.192 0.000 1.007 8 E CA 0.774 56.999 56.400 -0.292 0.000 0.849 8 E CB 0.068 29.716 29.700 -0.086 0.000 0.774 8 E HN 0.687 nan 8.360 nan 0.000 0.506 9 N N 0.296 118.886 118.700 -0.183 0.000 2.571 9 N HA 0.038 4.778 4.740 -0.000 0.000 0.189 9 N C 0.316 175.762 175.510 -0.107 0.000 1.154 9 N CA -0.009 52.974 53.050 -0.113 0.000 0.907 9 N CB 0.329 38.764 38.487 -0.086 0.000 0.977 9 N HN -0.011 nan 8.380 nan 0.000 0.449 10 A N 0.902 123.631 122.820 -0.153 0.000 2.479 10 A HA 0.573 4.893 4.320 -0.000 0.000 0.296 10 A C -2.655 174.871 177.584 -0.097 0.000 1.121 10 A CA -1.705 50.267 52.037 -0.108 0.000 0.743 10 A CB 0.948 19.883 19.000 -0.108 0.000 1.323 10 A HN -0.176 nan 8.150 nan 0.000 0.415 11 P HA 0.035 nan 4.420 nan 0.000 0.262 11 P C -0.684 176.607 177.300 -0.014 0.000 1.182 11 P CA 0.437 63.529 63.100 -0.013 0.000 0.761 11 P CB 0.240 31.950 31.700 0.017 0.000 0.795 12 K N 5.357 125.768 120.400 0.018 0.000 2.368 12 K HA 0.147 4.467 4.320 -0.000 0.000 0.282 12 K C -1.834 174.782 176.600 0.028 0.000 1.035 12 K CA -1.267 55.062 56.287 0.071 0.000 0.973 12 K CB -0.069 32.506 32.500 0.125 0.000 0.957 12 K HN 0.416 nan 8.250 nan 0.000 0.474 13 P HA 0.141 nan 4.420 nan 0.000 0.281 13 P C -0.675 176.570 177.300 -0.093 0.000 1.286 13 P CA 0.049 62.970 63.100 -0.299 0.000 0.772 13 P CB 0.312 31.573 31.700 -0.733 0.000 0.862 14 I N 3.574 124.204 120.570 0.101 0.000 2.287 14 I HA 0.554 4.724 4.170 -0.000 0.000 0.290 14 I C 1.040 177.289 176.117 0.219 0.000 1.069 14 I CA 0.445 61.821 61.300 0.128 0.000 1.237 14 I CB 0.463 38.532 38.000 0.115 0.000 1.418 14 I HN 0.635 nan 8.210 nan 0.000 0.481 15 G N 7.334 116.232 108.800 0.164 0.000 2.334 15 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.315 15 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.315 15 G C -2.838 172.180 174.900 0.196 0.000 1.284 15 G CA -0.875 44.339 45.100 0.191 0.000 0.985 15 G HN 0.354 nan 8.290 nan 0.000 0.504 16 P HA 0.335 nan 4.420 nan 0.000 0.228 16 P C -0.970 176.465 177.300 0.225 0.000 1.748 16 P CA 0.416 63.597 63.100 0.136 0.000 0.909 16 P CB -0.897 30.850 31.700 0.078 0.000 1.882 17 Y N -2.435 117.872 120.300 0.013 0.000 2.670 17 Y HA 0.703 5.252 4.550 -0.000 0.000 0.334 17 Y C -0.991 174.934 175.900 0.041 0.000 1.185 17 Y CA -1.480 56.633 58.100 0.022 0.000 1.053 17 Y CB 0.423 38.895 38.460 0.020 0.000 1.298 17 Y HN -0.217 nan 8.280 nan 0.000 0.459 18 S N 0.833 116.509 115.700 -0.040 0.000 2.664 18 S HA 0.294 4.764 4.470 -0.000 0.000 0.304 18 S C 0.439 174.963 174.600 -0.127 0.000 1.099 18 S CA -0.817 57.312 58.200 -0.118 0.000 1.003 18 S CB 1.836 65.047 63.200 0.018 0.000 1.092 18 S HN 0.824 nan 8.310 nan 0.000 0.525 19 Q N 0.233 119.991 119.800 -0.071 0.000 2.119 19 Q HA 0.160 4.500 4.340 -0.000 0.000 0.201 19 Q C 0.357 176.388 176.000 0.051 0.000 0.972 19 Q CA 0.992 56.781 55.803 -0.023 0.000 0.847 19 Q CB 0.052 28.776 28.738 -0.023 0.000 0.903 19 Q HN 0.709 nan 8.270 nan 0.000 0.433 20 A N -0.157 122.702 122.820 0.065 0.000 2.605 20 A HA 0.560 4.880 4.320 -0.000 0.000 0.294 20 A C -1.661 175.985 177.584 0.104 0.000 1.062 20 A CA -0.741 51.350 52.037 0.090 0.000 0.682 20 A CB 1.380 20.410 19.000 0.050 0.000 1.278 20 A HN 0.061 nan 8.150 nan 0.000 0.410 21 I N 1.096 121.753 120.570 0.146 0.000 2.465 21 I HA 0.459 4.629 4.170 -0.000 0.000 0.291 21 I C -0.017 176.221 176.117 0.201 0.000 1.014 21 I CA -0.469 60.919 61.300 0.146 0.000 1.093 21 I CB 1.754 39.824 38.000 0.117 0.000 1.267 21 I HN 0.802 nan 8.210 nan 0.000 0.431 22 K N 4.929 125.431 120.400 0.168 0.000 2.265 22 K HA 0.752 5.072 4.320 -0.000 0.000 0.267 22 K C -0.992 175.742 176.600 0.224 0.000 0.994 22 K CA -0.389 56.019 56.287 0.202 0.000 0.860 22 K CB 1.403 34.008 32.500 0.175 0.000 1.099 22 K HN 0.786 nan 8.250 nan 0.000 0.448 23 A N 3.952 126.964 122.820 0.320 0.000 2.332 23 A HA 0.646 4.966 4.320 -0.000 0.000 0.300 23 A C 0.436 178.220 177.584 0.333 0.000 1.153 23 A CA 0.074 52.278 52.037 0.279 0.000 0.764 23 A CB 0.883 20.029 19.000 0.242 0.000 1.174 23 A HN 1.022 nan 8.150 nan 0.000 0.467 24 G N 2.631 111.568 108.800 0.229 0.000 2.591 24 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.298 24 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.298 24 G C 0.585 175.598 174.900 0.189 0.000 1.195 24 G CA 0.621 45.848 45.100 0.211 0.000 0.989 24 G HN 0.825 nan 8.290 nan 0.000 0.551 25 N N 0.577 119.370 118.700 0.155 0.000 2.336 25 N HA 0.244 4.983 4.740 -0.000 0.000 0.189 25 N C 0.159 175.644 175.510 -0.042 0.000 1.113 25 N CA 0.366 53.388 53.050 -0.046 0.000 0.858 25 N CB 0.099 38.412 38.487 -0.290 0.000 0.970 25 N HN 0.291 nan 8.380 nan 0.000 0.471 26 F N 0.479 120.602 119.950 0.288 0.000 2.399 26 F HA 0.420 4.947 4.527 -0.000 0.000 0.328 26 F C 0.258 176.106 175.800 0.081 0.000 1.084 26 F CA -0.980 57.140 58.000 0.200 0.000 1.053 26 F CB 1.164 40.301 39.000 0.228 0.000 1.209 26 F HN -0.204 nan 8.300 nan 0.000 0.502 27 L N 3.495 124.689 121.223 -0.049 0.000 2.343 27 L HA 0.537 4.877 4.340 -0.000 0.000 0.278 27 L C -1.662 175.066 176.870 -0.237 0.000 0.996 27 L CA -0.412 54.304 54.840 -0.206 0.000 0.831 27 L CB 0.441 42.026 42.059 -0.789 0.000 1.232 27 L HN 0.315 nan 8.230 nan 0.000 0.413 28 F N 6.032 125.990 119.950 0.014 0.000 2.385 28 F HA 0.507 5.034 4.527 -0.000 0.000 0.360 28 F C 0.224 176.037 175.800 0.021 0.000 1.122 28 F CA -0.447 57.570 58.000 0.029 0.000 1.090 28 F CB 0.921 39.944 39.000 0.039 0.000 1.150 28 F HN 0.239 nan 8.300 nan 0.000 0.472 29 I N 3.704 124.337 120.570 0.106 0.000 2.336 29 I HA 0.458 4.628 4.170 -0.000 0.000 0.292 29 I C 0.494 176.692 176.117 0.135 0.000 0.991 29 I CA -0.919 60.439 61.300 0.096 0.000 1.227 29 I CB 1.165 39.191 38.000 0.043 0.000 1.366 29 I HN 0.656 nan 8.210 nan 0.000 0.466 30 A N 4.668 127.582 122.820 0.157 0.000 2.492 30 A HA 0.403 4.723 4.320 -0.000 0.000 0.236 30 A C 0.860 178.537 177.584 0.156 0.000 1.078 30 A CA 0.052 52.207 52.037 0.195 0.000 0.773 30 A CB -0.027 19.164 19.000 0.319 0.000 1.023 30 A HN 0.901 nan 8.150 nan 0.000 0.504 31 G N 0.821 109.697 108.800 0.127 0.000 2.272 31 G HA2 0.422 4.382 3.960 -0.000 0.000 0.247 31 G HA3 0.422 4.382 3.960 -0.000 0.000 0.247 31 G C -0.172 174.789 174.900 0.102 0.000 1.272 31 G CA -0.138 45.017 45.100 0.092 0.000 0.921 31 G HN 0.626 nan 8.290 nan 0.000 0.495 32 Q N 0.792 120.648 119.800 0.092 0.000 2.293 32 Q HA 0.468 4.808 4.340 -0.000 0.000 0.261 32 Q C 0.445 176.481 176.000 0.060 0.000 0.960 32 Q CA -0.475 55.373 55.803 0.076 0.000 0.882 32 Q CB 2.212 30.985 28.738 0.060 0.000 1.275 32 Q HN 0.716 nan 8.270 nan 0.000 0.445 33 I N -0.902 119.697 120.570 0.049 0.000 2.863 33 I HA 0.585 4.755 4.170 -0.000 0.000 0.311 33 I C -2.082 174.052 176.117 0.028 0.000 1.026 33 I CA -2.867 58.455 61.300 0.037 0.000 1.077 33 I CB 2.173 40.191 38.000 0.030 0.000 1.262 33 I HN 0.261 nan 8.210 nan 0.000 0.461 34 P HA 0.241 nan 4.420 nan 0.000 0.238 34 P C -0.525 176.784 177.300 0.015 0.000 1.729 34 P CA 0.478 63.588 63.100 0.016 0.000 1.055 34 P CB -0.347 31.363 31.700 0.017 0.000 1.980 35 I N 1.247 121.826 120.570 0.015 0.000 2.412 35 I HA 0.238 4.408 4.170 -0.000 0.000 0.296 35 I C 0.699 176.821 176.117 0.008 0.000 0.987 35 I CA -0.687 60.622 61.300 0.015 0.000 1.180 35 I CB 1.582 39.594 38.000 0.020 0.000 1.340 35 I HN -0.048 nan 8.210 nan 0.000 0.455 36 D N 8.771 129.176 120.400 0.008 0.000 2.365 36 D HA 0.145 4.785 4.640 -0.000 0.000 0.237 36 D C -1.517 174.784 176.300 0.002 0.000 1.190 36 D CA -2.112 51.891 54.000 0.004 0.000 0.867 36 D CB 1.444 42.248 40.800 0.006 0.000 1.050 36 D HN 0.231 nan 8.370 nan 0.000 0.491 37 P HA -0.179 nan 4.420 nan 0.000 0.218 37 P C 1.134 178.431 177.300 -0.005 0.000 1.148 37 P CA 0.779 63.873 63.100 -0.010 0.000 0.822 37 P CB 0.538 32.221 31.700 -0.029 0.000 0.784 38 K N -0.801 119.597 120.400 -0.004 0.000 2.147 38 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 38 K C 2.087 178.690 176.600 0.005 0.000 1.049 38 K CA 1.357 57.644 56.287 -0.001 0.000 0.936 38 K CB -0.975 31.524 32.500 -0.001 0.000 0.722 38 K HN 0.160 nan 8.250 nan 0.000 0.446 39 T N -1.647 112.911 114.554 0.006 0.000 2.990 39 T HA 0.166 4.516 4.350 -0.000 0.000 0.249 39 T C 0.833 175.539 174.700 0.011 0.000 1.039 39 T CA 0.950 63.055 62.100 0.009 0.000 1.036 39 T CB 0.166 69.039 68.868 0.008 0.000 0.994 39 T HN 0.437 nan 8.240 nan 0.000 0.489 40 G N 1.794 110.601 108.800 0.012 0.000 2.143 40 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.248 40 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.248 40 G C -0.227 174.683 174.900 0.017 0.000 0.991 40 G CA 0.452 45.562 45.100 0.016 0.000 0.689 40 G HN 0.577 nan 8.290 nan 0.000 0.522 41 E N -0.867 119.342 120.200 0.014 0.000 2.320 41 E HA 0.661 5.011 4.350 -0.000 0.000 0.264 41 E C 0.518 177.126 176.600 0.014 0.000 0.923 41 E CA -1.200 55.208 56.400 0.014 0.000 0.796 41 E CB 1.604 31.311 29.700 0.012 0.000 1.262 41 E HN 0.274 nan 8.360 nan 0.000 0.428 42 I N 2.027 122.605 120.570 0.014 0.000 2.634 42 I HA 0.034 4.204 4.170 -0.000 0.000 0.284 42 I C 0.781 176.906 176.117 0.013 0.000 1.124 42 I CA -0.562 60.746 61.300 0.014 0.000 1.417 42 I CB 0.278 38.287 38.000 0.014 0.000 1.396 42 I HN 0.316 nan 8.210 nan 0.000 0.571 46 D N 0.776 121.186 120.400 0.017 0.000 2.329 46 D HA 0.227 4.866 4.640 -0.000 0.000 0.246 46 D C 1.622 177.935 176.300 0.022 0.000 1.111 46 D CA -0.723 53.288 54.000 0.019 0.000 0.941 46 D CB 1.918 42.728 40.800 0.018 0.000 1.169 46 D HN -0.033 nan 8.370 nan 0.000 0.441 47 I N 1.313 121.897 120.570 0.024 0.000 2.143 47 I HA -0.337 3.833 4.170 -0.000 0.000 0.245 47 I C 2.223 178.361 176.117 0.034 0.000 1.068 47 I CA 1.867 63.183 61.300 0.028 0.000 1.326 47 I CB -0.370 37.647 38.000 0.027 0.000 1.028 47 I HN 0.519 nan 8.210 nan 0.000 0.412 48 K N -0.075 120.346 120.400 0.035 0.000 2.113 48 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 48 K C 1.692 178.317 176.600 0.041 0.000 1.047 48 K CA 1.921 58.233 56.287 0.043 0.000 0.928 48 K CB -0.152 32.372 32.500 0.039 0.000 0.716 48 K HN 0.471 nan 8.250 nan 0.000 0.446 49 D N -0.170 120.249 120.400 0.033 0.000 2.162 49 D HA -0.091 4.549 4.640 -0.000 0.000 0.205 49 D C 1.862 178.176 176.300 0.024 0.000 0.964 49 D CA 0.889 54.907 54.000 0.029 0.000 0.847 49 D CB -0.015 40.799 40.800 0.024 0.000 0.988 49 D HN 0.227 nan 8.370 nan 0.000 0.480 50 Q N -0.043 119.771 119.800 0.023 0.000 2.119 50 Q HA -0.098 4.241 4.340 -0.000 0.000 0.201 50 Q C 2.031 178.041 176.000 0.018 0.000 0.972 50 Q CA 1.301 57.116 55.803 0.020 0.000 0.847 50 Q CB -0.055 28.697 28.738 0.023 0.000 0.903 50 Q HN 0.165 nan 8.270 nan 0.000 0.433 51 T N 0.086 114.655 114.554 0.026 0.000 2.867 51 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 51 T C 1.745 176.434 174.700 -0.018 0.000 1.057 51 T CA 0.890 63.006 62.100 0.027 0.000 1.136 51 T CB 0.017 68.920 68.868 0.058 0.000 0.874 51 T HN 0.159 nan 8.240 nan 0.000 0.466 52 R N -0.129 120.368 120.500 -0.006 0.000 2.093 52 R HA -0.019 4.321 4.340 -0.000 0.000 0.224 52 R C 2.491 178.751 176.300 -0.067 0.000 1.101 52 R CA 1.356 57.438 56.100 -0.030 0.000 0.979 52 R CB -0.246 30.091 30.300 0.062 0.000 0.877 52 R HN 0.328 nan 8.270 nan 0.000 0.441 53 Q N 0.383 120.166 119.800 -0.027 0.000 2.119 53 Q HA -0.070 4.270 4.340 -0.000 0.000 0.201 53 Q C 1.879 177.850 176.000 -0.048 0.000 0.972 53 Q CA 1.581 57.370 55.803 -0.024 0.000 0.847 53 Q CB -0.131 28.606 28.738 -0.003 0.000 0.903 53 Q HN 0.176 nan 8.270 nan 0.000 0.433 54 V N 0.193 120.078 119.914 -0.048 0.000 2.343 54 V HA -0.223 3.896 4.120 -0.000 0.000 0.247 54 V C 2.069 178.103 176.094 -0.099 0.000 1.051 54 V CA 1.374 63.651 62.300 -0.039 0.000 1.036 54 V CB -0.550 31.274 31.823 0.000 0.000 0.654 54 V HN 0.304 nan 8.190 nan 0.000 0.451 55 L N -0.266 120.818 121.223 -0.232 0.000 2.141 55 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 55 L C 2.368 178.998 176.870 -0.399 0.000 1.094 55 L CA 1.702 56.254 54.840 -0.479 0.000 0.763 55 L CB -0.830 40.550 42.059 -1.132 0.000 0.908 55 L HN 0.347 nan 8.230 nan 0.000 0.437 56 E N -0.697 119.364 120.200 -0.232 0.000 2.107 56 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 56 E C 1.959 178.536 176.600 -0.039 0.000 0.982 56 E CA 0.822 57.190 56.400 -0.053 0.000 0.809 56 E CB 0.034 29.736 29.700 0.003 0.000 0.756 56 E HN 0.392 nan 8.360 nan 0.000 0.459 57 N N 0.080 118.750 118.700 -0.049 0.000 2.142 57 N HA -0.089 4.651 4.740 -0.000 0.000 0.186 57 N C 1.812 177.307 175.510 -0.024 0.000 1.023 57 N CA 0.955 53.986 53.050 -0.031 0.000 0.852 57 N CB -0.141 38.334 38.487 -0.020 0.000 0.998 57 N HN 0.259 nan 8.380 nan 0.000 0.424 58 I N 1.108 121.662 120.570 -0.025 0.000 2.286 58 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 58 I C 2.376 178.498 176.117 0.008 0.000 1.115 58 I CA 1.015 62.317 61.300 0.004 0.000 1.392 58 I CB -0.174 37.845 38.000 0.032 0.000 1.065 58 I HN 0.144 nan 8.210 nan 0.000 0.418 59 K N 1.322 121.719 120.400 -0.005 0.000 2.148 59 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 59 K C 2.178 178.788 176.600 0.017 0.000 1.050 59 K CA 1.166 57.467 56.287 0.024 0.000 0.942 59 K CB 0.029 32.564 32.500 0.058 0.000 0.724 59 K HN 0.270 nan 8.250 nan 0.000 0.446 60 A N 1.503 124.322 122.820 -0.002 0.000 1.855 60 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 60 A C 2.048 179.619 177.584 -0.022 0.000 1.191 60 A CA 1.399 53.425 52.037 -0.018 0.000 0.613 60 A CB -0.596 18.380 19.000 -0.040 0.000 0.829 60 A HN 0.293 nan 8.150 nan 0.000 0.442 61 I N -0.270 120.283 120.570 -0.027 0.000 2.118 61 I HA -0.310 3.860 4.170 -0.000 0.000 0.241 61 I C 2.484 178.601 176.117 -0.000 0.000 1.070 61 I CA 1.367 62.651 61.300 -0.026 0.000 1.327 61 I CB -0.439 37.549 38.000 -0.021 0.000 1.034 61 I HN 0.303 nan 8.210 nan 0.000 0.405 62 L N 0.237 121.468 121.223 0.013 0.000 2.013 62 L HA -0.288 4.052 4.340 -0.000 0.000 0.212 62 L C 2.570 179.498 176.870 0.097 0.000 1.073 62 L CA 1.694 56.561 54.840 0.046 0.000 0.753 62 L CB -0.442 41.659 42.059 0.070 0.000 0.890 62 L HN 0.288 nan 8.230 nan 0.000 0.432 63 E N -0.591 119.646 120.200 0.061 0.000 2.152 63 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 63 E C 2.110 178.740 176.600 0.050 0.000 0.983 63 E CA 0.901 57.334 56.400 0.054 0.000 0.818 63 E CB 0.006 29.722 29.700 0.026 0.000 0.758 63 E HN 0.470 nan 8.360 nan 0.000 0.467 64 A N 0.270 123.110 122.820 0.032 0.000 2.121 64 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 64 A C 2.062 179.685 177.584 0.064 0.000 1.154 64 A CA 1.343 53.396 52.037 0.026 0.000 0.679 64 A CB -0.204 18.788 19.000 -0.013 0.000 0.795 64 A HN 0.299 nan 8.150 nan 0.000 0.458 65 A N -2.209 120.678 122.820 0.111 0.000 2.348 65 A HA 0.458 4.778 4.320 -0.000 0.000 0.224 65 A C 1.603 179.335 177.584 0.247 0.000 1.227 65 A CA 1.044 53.194 52.037 0.189 0.000 0.885 65 A CB -0.443 18.677 19.000 0.200 0.000 0.933 65 A HN 1.753 nan 8.150 nan 0.000 0.506 66 G N -2.057 106.842 108.800 0.164 0.000 2.141 66 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.231 66 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.231 66 G C -0.067 174.825 174.900 -0.013 0.000 0.984 66 G CA 0.295 45.423 45.100 0.047 0.000 0.660 66 G HN 0.449 nan 8.290 nan 0.000 0.525 67 Y N 0.748 121.037 120.300 -0.018 0.000 2.568 67 Y HA 0.684 5.234 4.550 -0.000 0.000 0.327 67 Y C 0.986 176.882 175.900 -0.007 0.000 1.163 67 Y CA -0.031 58.057 58.100 -0.020 0.000 1.219 67 Y CB 1.938 40.391 38.460 -0.012 0.000 1.308 67 Y HN 0.450 nan 8.280 nan 0.000 0.503 68 S N -0.646 115.160 115.700 0.175 0.000 2.704 68 S HA 0.412 4.882 4.470 -0.000 0.000 0.296 68 S C 0.060 174.736 174.600 0.127 0.000 1.138 68 S CA -0.875 57.387 58.200 0.104 0.000 0.875 68 S CB 0.931 64.160 63.200 0.048 0.000 1.151 68 S HN 0.696 nan 8.310 nan 0.000 0.500 69 L N 0.998 122.277 121.223 0.094 0.000 2.362 69 L HA -0.032 4.308 4.340 -0.000 0.000 0.219 69 L C 1.828 178.802 176.870 0.172 0.000 1.134 69 L CA 0.687 55.605 54.840 0.130 0.000 0.807 69 L CB -0.571 41.504 42.059 0.026 0.000 0.927 69 L HN 0.668 nan 8.230 nan 0.000 0.447 70 N N -0.315 118.454 118.700 0.115 0.000 2.494 70 N HA -0.109 4.631 4.740 -0.000 0.000 0.182 70 N C 0.858 176.440 175.510 0.120 0.000 1.076 70 N CA 0.773 53.887 53.050 0.107 0.000 0.908 70 N CB 0.070 38.594 38.487 0.061 0.000 0.967 70 N HN 0.370 nan 8.380 nan 0.000 0.449 71 D N 0.459 120.946 120.400 0.145 0.000 2.333 71 D HA 0.020 4.660 4.640 -0.000 0.000 0.208 71 D C 0.463 176.872 176.300 0.181 0.000 0.984 71 D CA 0.136 54.241 54.000 0.175 0.000 0.873 71 D CB 0.551 41.513 40.800 0.271 0.000 0.935 71 D HN -0.063 nan 8.370 nan 0.000 0.521 72 V N 2.980 122.993 119.914 0.166 0.000 2.540 72 V HA -0.024 4.096 4.120 -0.000 0.000 0.297 72 V C 1.745 177.875 176.094 0.060 0.000 1.024 72 V CA 0.293 62.659 62.300 0.109 0.000 1.105 72 V CB 0.791 32.705 31.823 0.151 0.000 0.938 72 V HN 0.136 nan 8.190 nan 0.000 0.482 73 I N 1.127 121.721 120.570 0.039 0.000 4.312 73 I HA 0.468 4.638 4.170 -0.000 0.000 0.324 73 I C 0.658 176.759 176.117 -0.027 0.000 1.298 73 I CA 0.238 61.555 61.300 0.030 0.000 1.231 73 I CB 0.451 38.504 38.000 0.089 0.000 1.152 73 I HN 0.526 nan 8.210 nan 0.000 0.421 74 K N 1.860 122.226 120.400 -0.057 0.000 2.553 74 K HA 0.600 4.920 4.320 -0.000 0.000 0.250 74 K C -1.949 174.590 176.600 -0.102 0.000 0.953 74 K CA -0.472 55.768 56.287 -0.078 0.000 0.800 74 K CB 3.310 35.778 32.500 -0.054 0.000 1.243 74 K HN -0.004 nan 8.250 nan 0.000 0.435 75 V N 2.686 122.524 119.914 -0.125 0.000 2.604 75 V HA 0.464 4.583 4.120 -0.000 0.000 0.305 75 V C -0.600 175.444 176.094 -0.084 0.000 1.043 75 V CA -0.618 61.618 62.300 -0.106 0.000 0.888 75 V CB 2.082 33.807 31.823 -0.163 0.000 0.995 75 V HN 0.844 nan 8.190 nan 0.000 0.429 76 T N 3.963 118.485 114.554 -0.054 0.000 2.792 76 T HA 0.624 4.973 4.350 -0.000 0.000 0.280 76 T C -0.501 174.109 174.700 -0.151 0.000 0.990 76 T CA -0.417 61.601 62.100 -0.136 0.000 0.960 76 T CB 1.592 70.398 68.868 -0.102 0.000 0.939 76 T HN 0.345 nan 8.240 nan 0.000 0.439 77 V N 3.894 123.645 119.914 -0.271 0.000 2.459 77 V HA 0.458 4.578 4.120 -0.000 0.000 0.295 77 V C -1.244 174.655 176.094 -0.325 0.000 1.029 77 V CA -0.952 61.239 62.300 -0.182 0.000 0.874 77 V CB 1.117 32.860 31.823 -0.134 0.000 0.985 77 V HN 0.827 nan 8.190 nan 0.000 0.438 78 Y N 4.794 125.090 120.300 -0.008 0.000 2.334 78 Y HA 0.637 5.187 4.550 -0.000 0.000 0.336 78 Y C 0.035 175.930 175.900 -0.008 0.000 0.960 78 Y CA -0.458 57.636 58.100 -0.010 0.000 1.164 78 Y CB 1.416 39.873 38.460 -0.005 0.000 1.155 78 Y HN 0.421 nan 8.280 nan 0.000 0.478 79 L N 3.227 124.510 121.223 0.099 0.000 2.334 79 L HA 0.521 4.861 4.340 -0.000 0.000 0.270 79 L C 0.188 177.095 176.870 0.061 0.000 1.018 79 L CA -1.084 53.792 54.840 0.060 0.000 0.811 79 L CB 1.858 43.927 42.059 0.016 0.000 1.271 79 L HN 0.485 nan 8.230 nan 0.000 0.443 80 K N 2.251 122.677 120.400 0.043 0.000 2.847 80 K HA 0.165 4.485 4.320 -0.000 0.000 0.213 80 K C -1.095 175.518 176.600 0.022 0.000 1.174 80 K CA -0.384 55.923 56.287 0.033 0.000 1.095 80 K CB -0.086 32.431 32.500 0.028 0.000 1.581 80 K HN 0.597 nan 8.250 nan 0.000 0.514 87 K N 0.247 120.662 120.400 0.026 0.000 2.296 87 K HA 0.244 4.564 4.320 -0.000 0.000 0.200 87 K C 1.816 178.449 176.600 0.054 0.000 1.048 87 K CA 2.092 58.402 56.287 0.037 0.000 0.966 87 K CB -1.008 31.511 32.500 0.032 0.000 0.754 87 K HN 1.135 nan 8.250 nan 0.000 0.466 88 M N 0.336 119.965 119.600 0.048 0.000 2.630 88 M HA 0.132 4.612 4.480 -0.000 0.000 0.254 88 M C 0.610 176.975 176.300 0.109 0.000 1.092 88 M CA 1.659 57.000 55.300 0.069 0.000 1.087 88 M CB -0.105 32.520 32.600 0.042 0.000 1.453 88 M HN 0.228 nan 8.290 nan 0.000 0.509 89 N N 0.650 119.403 118.700 0.089 0.000 2.405 89 N HA -0.024 4.715 4.740 -0.000 0.000 0.175 89 N C 1.508 177.128 175.510 0.184 0.000 1.051 89 N CA 0.862 53.991 53.050 0.133 0.000 0.899 89 N CB -0.252 38.269 38.487 0.056 0.000 1.000 89 N HN 0.643 nan 8.380 nan 0.000 0.451 90 E N 0.857 121.134 120.200 0.129 0.000 2.031 90 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 90 E C 1.324 178.007 176.600 0.139 0.000 0.994 90 E CA 1.181 57.648 56.400 0.112 0.000 0.800 90 E CB 0.146 29.892 29.700 0.077 0.000 0.752 90 E HN 0.052 nan 8.360 nan 0.000 0.447 91 V N 0.599 120.607 119.914 0.157 0.000 2.427 91 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 91 V C 2.205 178.449 176.094 0.250 0.000 1.051 91 V CA 1.815 64.227 62.300 0.186 0.000 1.048 91 V CB -0.840 31.079 31.823 0.160 0.000 0.666 91 V HN 0.366 nan 8.190 nan 0.000 0.456 92 Y N 1.658 122.042 120.300 0.140 0.000 2.151 92 Y HA -0.283 4.267 4.550 -0.000 0.000 0.284 92 Y C 2.403 178.437 175.900 0.223 0.000 1.166 92 Y CA 1.691 59.906 58.100 0.192 0.000 1.163 92 Y CB -0.371 38.196 38.460 0.179 0.000 0.974 92 Y HN 0.177 nan 8.280 nan 0.000 0.511 93 A N -0.299 122.679 122.820 0.263 0.000 2.066 93 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 93 A C 1.987 179.598 177.584 0.045 0.000 1.157 93 A CA 1.444 53.579 52.037 0.163 0.000 0.670 93 A CB -0.543 18.553 19.000 0.160 0.000 0.804 93 A HN 0.637 nan 8.150 nan 0.000 0.453 94 E N -1.468 118.749 120.200 0.028 0.000 2.106 94 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 94 E C 1.473 177.918 176.600 -0.257 0.000 0.984 94 E CA 1.378 57.717 56.400 -0.101 0.000 0.806 94 E CB -0.208 29.421 29.700 -0.117 0.000 0.750 94 E HN 0.833 nan 8.360 nan 0.000 0.458 95 Y N -1.284 118.819 120.300 -0.328 0.000 2.301 95 Y HA 0.006 4.556 4.550 -0.000 0.000 0.295 95 Y C 1.350 176.849 175.900 -0.668 0.000 1.119 95 Y CA 0.583 58.339 58.100 -0.574 0.000 1.162 95 Y CB 0.236 38.168 38.460 -0.880 0.000 1.046 95 Y HN -0.020 nan 8.280 nan 0.000 0.538 96 F N -0.804 119.064 119.950 -0.136 0.000 2.639 96 F HA 0.335 4.862 4.527 -0.000 0.000 0.300 96 F C 1.934 177.699 175.800 -0.058 0.000 1.109 96 F CA -0.299 57.606 58.000 -0.159 0.000 1.335 96 F CB -0.531 38.242 39.000 -0.378 0.000 1.014 96 F HN -0.034 nan 8.300 nan 0.000 0.537 97 G N 0.084 108.924 108.800 0.067 0.000 2.432 97 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 97 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 97 G C 1.588 176.525 174.900 0.063 0.000 1.135 97 G CA 1.103 46.242 45.100 0.066 0.000 0.767 97 G HN 0.461 nan 8.290 nan 0.000 0.550 98 E N -0.362 119.870 120.200 0.052 0.000 2.132 98 E HA 0.007 4.357 4.350 -0.000 0.000 0.193 98 E C 2.489 179.136 176.600 0.079 0.000 0.951 98 E CA 0.733 57.162 56.400 0.049 0.000 0.843 98 E CB -0.245 29.468 29.700 0.022 0.000 0.807 98 E HN 0.238 nan 8.360 nan 0.000 0.467 99 S N 0.731 116.502 115.700 0.119 0.000 2.370 99 S HA -0.167 4.303 4.470 -0.000 0.000 0.226 99 S C 0.232 174.907 174.600 0.124 0.000 1.033 99 S CA 1.504 59.792 58.200 0.147 0.000 1.011 99 S CB -0.453 62.901 63.200 0.257 0.000 0.852 99 S HN 0.329 nan 8.310 nan 0.000 0.457 100 K N 1.130 121.618 120.400 0.147 0.000 3.730 100 K HA -0.134 4.186 4.320 -0.000 0.000 0.276 100 K C -2.424 174.207 176.600 0.052 0.000 0.904 100 K CA 0.643 56.996 56.287 0.111 0.000 0.741 100 K CB -2.012 30.541 32.500 0.087 0.000 1.542 100 K HN 0.496 nan 8.250 nan 0.000 0.446 101 P HA 0.210 nan 4.420 nan 0.000 0.279 101 P C -0.431 176.840 177.300 -0.049 0.000 1.282 101 P CA -0.479 62.584 63.100 -0.061 0.000 0.788 101 P CB 0.697 32.282 31.700 -0.190 0.000 1.139 102 A N 0.675 123.463 122.820 -0.054 0.000 2.366 102 A HA 0.421 4.741 4.320 -0.000 0.000 0.272 102 A C 0.400 177.939 177.584 -0.075 0.000 1.135 102 A CA -0.266 51.742 52.037 -0.049 0.000 0.804 102 A CB -0.160 18.816 19.000 -0.040 0.000 1.064 102 A HN 0.570 nan 8.150 nan 0.000 0.499 103 R N 1.677 122.131 120.500 -0.078 0.000 2.803 103 R HA 0.718 5.058 4.340 -0.000 0.000 0.276 103 R C -1.865 174.363 176.300 -0.121 0.000 0.978 103 R CA -0.463 55.570 56.100 -0.112 0.000 0.939 103 R CB 2.005 32.217 30.300 -0.147 0.000 1.179 103 R HN 0.504 nan 8.270 nan 0.000 0.472 104 V N 1.822 121.648 119.914 -0.147 0.000 2.638 104 V HA 0.762 4.882 4.120 -0.000 0.000 0.306 104 V C -1.041 174.926 176.094 -0.213 0.000 1.052 104 V CA -0.716 61.489 62.300 -0.157 0.000 0.885 104 V CB 1.750 33.484 31.823 -0.149 0.000 0.999 104 V HN 0.929 nan 8.190 nan 0.000 0.424 105 A N 4.175 126.875 122.820 -0.200 0.000 2.398 105 A HA 0.964 5.284 4.320 -0.000 0.000 0.301 105 A C -0.878 176.597 177.584 -0.181 0.000 1.041 105 A CA -0.447 51.460 52.037 -0.216 0.000 0.711 105 A CB 1.980 20.868 19.000 -0.187 0.000 1.240 105 A HN 1.697 nan 8.150 nan 0.000 0.420 106 V N -0.462 119.331 119.914 -0.203 0.000 3.160 106 V HA 0.867 4.987 4.120 -0.000 0.000 0.310 106 V C -0.776 175.285 176.094 -0.055 0.000 1.181 106 V CA -0.791 61.437 62.300 -0.119 0.000 1.047 106 V CB 1.766 33.521 31.823 -0.114 0.000 1.068 106 V HN 0.899 nan 8.190 nan 0.000 0.441 107 E N 0.296 120.490 120.200 -0.010 0.000 2.199 107 E HA 0.767 5.117 4.350 -0.000 0.000 0.269 107 E C -0.770 175.858 176.600 0.047 0.000 0.899 107 E CA -0.626 55.786 56.400 0.020 0.000 0.772 107 E CB 2.185 31.888 29.700 0.005 0.000 1.155 107 E HN 1.032 nan 8.360 nan 0.000 0.408 108 V N -0.052 119.902 119.914 0.067 0.000 3.156 108 V HA 0.463 4.583 4.120 -0.000 0.000 0.311 108 V C 0.864 176.979 176.094 0.036 0.000 1.208 108 V CA -0.329 62.008 62.300 0.062 0.000 1.063 108 V CB 1.369 33.249 31.823 0.095 0.000 1.098 108 V HN 0.761 nan 8.190 nan 0.000 0.452 109 S N 0.142 115.857 115.700 0.024 0.000 2.338 109 S HA 0.269 4.739 4.470 -0.000 0.000 0.218 109 S C 1.011 175.616 174.600 0.009 0.000 1.032 109 S CA 1.357 59.565 58.200 0.012 0.000 0.999 109 S CB -0.603 62.600 63.200 0.006 0.000 0.905 109 S HN 1.672 nan 8.310 nan 0.000 0.439 110 R N -0.141 120.360 120.500 0.002 0.000 2.739 110 R HA 0.859 5.199 4.340 -0.000 0.000 0.271 110 R C -1.452 174.838 176.300 -0.018 0.000 1.010 110 R CA -0.803 55.294 56.100 -0.004 0.000 0.897 110 R CB 0.457 30.751 30.300 -0.009 0.000 1.236 110 R HN 0.280 nan 8.270 nan 0.000 0.466 111 L N 1.219 122.431 121.223 -0.019 0.000 2.301 111 L HA 0.690 5.030 4.340 -0.000 0.000 0.264 111 L C -2.162 174.686 176.870 -0.038 0.000 1.016 111 L CA -2.415 52.401 54.840 -0.039 0.000 0.821 111 L CB 2.697 44.746 42.059 -0.017 0.000 1.346 111 L HN 0.502 nan 8.230 nan 0.000 0.429 112 P HA -0.017 nan 4.420 nan 0.000 0.264 112 P C -0.591 176.699 177.300 -0.017 0.000 1.179 112 P CA 0.168 63.244 63.100 -0.039 0.000 0.763 112 P CB 0.211 31.883 31.700 -0.047 0.000 0.806 113 K N 1.464 121.858 120.400 -0.011 0.000 3.048 113 K HA -0.306 4.014 4.320 -0.000 0.000 0.274 113 K C 0.156 176.756 176.600 -0.000 0.000 1.098 113 K CA 0.955 57.241 56.287 -0.001 0.000 0.807 113 K CB -1.649 30.855 32.500 0.006 0.000 1.217 113 K HN 0.674 nan 8.250 nan 0.000 0.477 114 D N -0.062 120.335 120.400 -0.004 0.000 2.689 114 D HA -0.176 4.464 4.640 -0.000 0.000 0.237 114 D C -0.288 176.014 176.300 0.005 0.000 1.148 114 D CA 1.066 55.066 54.000 -0.001 0.000 0.656 114 D CB -0.646 40.155 40.800 0.001 0.000 1.050 114 D HN 0.142 nan 8.370 nan 0.000 0.426 115 V N 0.770 120.687 119.914 0.005 0.000 3.214 115 V HA 0.113 4.232 4.120 -0.000 0.000 0.306 115 V C 1.680 177.784 176.094 0.017 0.000 1.078 115 V CA -0.609 61.698 62.300 0.012 0.000 1.077 115 V CB 1.634 33.465 31.823 0.014 0.000 1.121 115 V HN 0.143 nan 8.190 nan 0.000 0.468 116 L N 1.845 123.081 121.223 0.022 0.000 2.162 116 L HA 0.372 4.712 4.340 -0.000 0.000 0.205 116 L C 0.455 177.349 176.870 0.040 0.000 1.086 116 L CA 1.577 56.433 54.840 0.027 0.000 0.778 116 L CB 0.066 42.140 42.059 0.025 0.000 0.928 116 L HN 0.544 nan 8.230 nan 0.000 0.446 117 I N -1.472 119.126 120.570 0.046 0.000 2.802 117 I HA 0.352 4.522 4.170 -0.000 0.000 0.298 117 I C -1.336 174.827 176.117 0.077 0.000 1.176 117 I CA -0.519 60.822 61.300 0.068 0.000 1.025 117 I CB 2.258 40.296 38.000 0.063 0.000 1.243 117 I HN -0.046 nan 8.210 nan 0.000 0.424 118 E N 6.803 127.077 120.200 0.123 0.000 2.314 118 E HA 0.630 4.980 4.350 -0.000 0.000 0.272 118 E C -1.905 174.827 176.600 0.219 0.000 0.884 118 E CA -0.675 55.802 56.400 0.128 0.000 0.753 118 E CB 2.453 32.188 29.700 0.058 0.000 1.213 118 E HN 0.589 nan 8.360 nan 0.000 0.432 119 I N 3.152 123.830 120.570 0.179 0.000 2.607 119 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 119 I C -0.810 175.410 176.117 0.171 0.000 1.129 119 I CA -0.700 60.714 61.300 0.191 0.000 1.042 119 I CB 2.164 40.258 38.000 0.156 0.000 1.242 119 I HN 0.548 nan 8.210 nan 0.000 0.421 120 E N 5.484 125.793 120.200 0.182 0.000 2.263 120 E HA 0.924 5.274 4.350 -0.000 0.000 0.264 120 E C -1.191 175.463 176.600 0.090 0.000 0.923 120 E CA -1.029 55.458 56.400 0.144 0.000 0.802 120 E CB 2.767 32.574 29.700 0.179 0.000 1.228 120 E HN 0.612 nan 8.360 nan 0.000 0.417 121 A N 1.794 124.651 122.820 0.062 0.000 2.594 121 A HA 0.633 4.953 4.320 -0.000 0.000 0.295 121 A C -1.368 176.187 177.584 -0.047 0.000 1.071 121 A CA -0.834 51.208 52.037 0.008 0.000 0.685 121 A CB 1.049 20.068 19.000 0.031 0.000 1.285 121 A HN 0.585 nan 8.150 nan 0.000 0.405 122 I N 0.839 121.350 120.570 -0.099 0.000 2.509 122 I HA 0.696 4.866 4.170 -0.000 0.000 0.293 122 I C 0.390 176.448 176.117 -0.098 0.000 1.020 122 I CA -0.541 60.631 61.300 -0.213 0.000 1.088 122 I CB 2.162 39.980 38.000 -0.304 0.000 1.267 122 I HN 0.840 nan 8.210 nan 0.000 0.430 123 A N 4.854 127.604 122.820 -0.116 0.000 2.384 123 A HA 0.796 5.116 4.320 -0.000 0.000 0.312 123 A C -1.895 175.767 177.584 0.130 0.000 1.113 123 A CA -0.466 51.569 52.037 -0.003 0.000 0.779 123 A CB 1.571 20.492 19.000 -0.132 0.000 1.307 123 A HN 0.640 nan 8.150 nan 0.000 0.436 124 Y N 0.919 121.262 120.300 0.071 0.000 2.386 124 Y HA 0.624 5.174 4.550 -0.000 0.000 0.334 124 Y C -0.365 175.562 175.900 0.045 0.000 1.002 124 Y CA -0.508 57.548 58.100 -0.073 0.000 1.068 124 Y CB 1.542 39.845 38.460 -0.261 0.000 1.203 124 Y HN 0.853 nan 8.280 nan 0.000 0.443 125 K N 0.000 119.992 120.400 -0.680 0.000 2.780 125 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 125 K CA 0.000 55.852 56.287 -0.725 0.000 0.838 125 K CB 0.000 31.963 32.500 -0.895 0.000 1.064 125 K HN 0.000 nan 8.250 nan 0.000 0.543