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 3e4u_1_C DATA FIRST_RESID 7 DATA SEQUENCE SCIQFTRHAS DVLLNLNRLR SRDILTDVVI VVXXEQFRAH KTVLMACSGL DATA SEQUENCE FYSIFTDQLK CNLSVINLDX EINPEGFCIL LDFMYTSRLN LREGNIMAVM DATA SEQUENCE ATAMYLQMEH VVDTCRKFIK AS 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.610 174.600 0.017 0.000 1.055 7 S CA 0.000 58.206 58.200 0.010 0.000 1.107 7 S CB 0.000 63.206 63.200 0.010 0.000 0.593 8 C N 3.699 123.010 119.300 0.018 0.000 2.210 8 C HA 0.369 4.829 4.460 0.001 0.000 0.377 8 C C 0.695 175.706 174.990 0.035 0.000 1.037 8 C CA -0.410 58.624 59.018 0.027 0.000 1.405 8 C CB -2.110 25.642 27.740 0.020 0.000 1.802 8 C HN 0.716 nan 8.230 nan 0.000 0.495 9 I N 3.469 124.076 120.570 0.061 0.000 2.257 9 I HA 0.128 4.298 4.170 0.001 0.000 0.290 9 I C 0.678 176.884 176.117 0.147 0.000 1.137 9 I CA 0.293 61.637 61.300 0.073 0.000 1.255 9 I CB -0.161 37.897 38.000 0.097 0.000 1.485 9 I HN 0.624 nan 8.210 nan 0.000 0.534 10 Q N 4.990 124.844 119.800 0.090 0.000 2.286 10 Q HA 0.233 4.574 4.340 0.001 0.000 0.267 10 Q C -0.904 175.186 176.000 0.150 0.000 1.028 10 Q CA -0.252 55.633 55.803 0.137 0.000 0.901 10 Q CB 0.681 29.463 28.738 0.074 0.000 1.183 10 Q HN 0.441 nan 8.270 nan 0.000 0.392 11 F N 2.552 122.495 119.950 -0.012 0.000 2.404 11 F HA 0.070 4.597 4.527 0.001 0.000 0.359 11 F C 1.570 177.396 175.800 0.043 0.000 1.134 11 F CA -0.406 57.602 58.000 0.013 0.000 1.160 11 F CB 0.991 39.998 39.000 0.012 0.000 1.186 11 F HN 0.610 nan 8.300 nan 0.000 0.526 12 T N -1.034 113.601 114.554 0.135 0.000 3.129 12 T HA -0.022 4.328 4.350 0.001 0.000 0.251 12 T C 1.430 176.189 174.700 0.098 0.000 1.117 12 T CA 0.089 62.248 62.100 0.099 0.000 1.034 12 T CB -0.266 68.628 68.868 0.043 0.000 0.968 12 T HN 0.672 nan 8.240 nan 0.000 0.526 13 R N -0.508 120.071 120.500 0.132 0.000 2.397 13 R HA 0.306 4.646 4.340 0.001 0.000 0.241 13 R C 2.033 178.409 176.300 0.127 0.000 0.914 13 R CA -0.316 55.846 56.100 0.102 0.000 1.071 13 R CB -0.800 29.547 30.300 0.077 0.000 1.116 13 R HN 0.446 nan 8.270 nan 0.000 0.524 14 H N 1.193 120.321 119.070 0.097 0.000 2.353 14 H HA -0.026 4.531 4.556 0.001 0.000 0.300 14 H C 1.627 176.959 175.328 0.006 0.000 1.090 14 H CA 1.986 58.063 56.048 0.049 0.000 1.327 14 H CB 0.211 29.989 29.762 0.028 0.000 1.383 14 H HN 0.368 nan 8.280 nan 0.000 0.508 15 A N 0.827 123.613 122.820 -0.056 0.000 1.873 15 A HA -0.234 4.086 4.320 0.001 0.000 0.218 15 A C 2.787 180.281 177.584 -0.149 0.000 1.193 15 A CA 2.710 54.675 52.037 -0.119 0.000 0.629 15 A CB -1.021 17.966 19.000 -0.022 0.000 0.826 15 A HN 0.680 nan 8.150 nan 0.000 0.447 16 S N 0.069 115.717 115.700 -0.088 0.000 2.402 16 S HA -0.155 4.315 4.470 0.001 0.000 0.229 16 S C 1.399 175.946 174.600 -0.088 0.000 1.021 16 S CA 1.328 59.481 58.200 -0.078 0.000 0.974 16 S CB -0.523 62.653 63.200 -0.040 0.000 0.800 16 S HN 0.525 nan 8.310 nan 0.000 0.484 17 D N 1.835 122.175 120.400 -0.101 0.000 2.097 17 D HA -0.041 4.600 4.640 0.001 0.000 0.195 17 D C 2.133 178.351 176.300 -0.138 0.000 0.989 17 D CA 0.941 54.883 54.000 -0.096 0.000 0.827 17 D CB -0.719 40.038 40.800 -0.071 0.000 0.966 17 D HN 0.273 nan 8.370 nan 0.000 0.456 18 V N 0.836 120.606 119.914 -0.240 0.000 2.252 18 V HA -0.234 3.887 4.120 0.001 0.000 0.249 18 V C 2.433 178.443 176.094 -0.140 0.000 1.056 18 V CA 1.316 63.481 62.300 -0.225 0.000 1.022 18 V CB -0.450 31.181 31.823 -0.320 0.000 0.641 18 V HN 0.165 nan 8.190 nan 0.000 0.445 19 L N -0.654 120.490 121.223 -0.133 0.000 2.093 19 L HA -0.058 4.283 4.340 0.001 0.000 0.208 19 L C 2.110 178.959 176.870 -0.036 0.000 1.085 19 L CA 1.637 56.415 54.840 -0.104 0.000 0.755 19 L CB -0.797 41.179 42.059 -0.138 0.000 0.904 19 L HN 0.314 nan 8.230 nan 0.000 0.435 20 L N -0.059 121.139 121.223 -0.042 0.000 2.046 20 L HA -0.206 4.135 4.340 0.001 0.000 0.208 20 L C 2.176 179.045 176.870 -0.002 0.000 1.077 20 L CA 1.769 56.602 54.840 -0.013 0.000 0.747 20 L CB -1.016 41.029 42.059 -0.023 0.000 0.896 20 L HN 0.354 nan 8.230 nan 0.000 0.432 21 N N -0.429 118.255 118.700 -0.026 0.000 2.244 21 N HA -0.125 4.615 4.740 0.001 0.000 0.183 21 N C 1.908 177.414 175.510 -0.008 0.000 1.016 21 N CA 1.497 54.533 53.050 -0.023 0.000 0.866 21 N CB -0.308 38.153 38.487 -0.042 0.000 0.980 21 N HN 0.400 nan 8.380 nan 0.000 0.430 22 L N 0.685 121.907 121.223 -0.002 0.000 2.093 22 L HA -0.114 4.226 4.340 0.001 0.000 0.208 22 L C 2.045 179.039 176.870 0.206 0.000 1.085 22 L CA 0.816 55.683 54.840 0.046 0.000 0.755 22 L CB -0.401 41.656 42.059 -0.004 0.000 0.904 22 L HN 0.102 nan 8.230 nan 0.000 0.435 23 N N 0.350 119.177 118.700 0.213 0.000 2.244 23 N HA -0.143 4.597 4.740 0.001 0.000 0.183 23 N C 1.927 177.433 175.510 -0.006 0.000 1.016 23 N CA 1.150 54.266 53.050 0.110 0.000 0.866 23 N CB 0.078 38.631 38.487 0.110 0.000 0.980 23 N HN 0.149 nan 8.380 nan 0.000 0.430 24 R N -0.050 120.458 120.500 0.013 0.000 2.073 24 R HA -0.009 4.332 4.340 0.001 0.000 0.234 24 R C 2.160 178.464 176.300 0.007 0.000 1.134 24 R CA 1.027 57.126 56.100 -0.001 0.000 0.952 24 R CB -0.464 29.836 30.300 0.000 0.000 0.850 24 R HN 0.283 nan 8.270 nan 0.000 0.433 25 L N 0.152 121.395 121.223 0.033 0.000 2.043 25 L HA -0.244 4.096 4.340 0.001 0.000 0.212 25 L C 2.796 179.731 176.870 0.107 0.000 1.075 25 L CA 1.521 56.407 54.840 0.077 0.000 0.752 25 L CB -0.523 41.588 42.059 0.087 0.000 0.891 25 L HN 0.247 nan 8.230 nan 0.000 0.432 26 R N 0.056 120.607 120.500 0.086 0.000 2.070 26 R HA -0.145 4.195 4.340 0.001 0.000 0.233 26 R C 2.506 178.738 176.300 -0.113 0.000 1.137 26 R CA 1.836 57.882 56.100 -0.089 0.000 0.945 26 R CB -0.132 29.895 30.300 -0.456 0.000 0.845 26 R HN 0.208 nan 8.270 nan 0.000 0.430 27 S N 0.478 116.119 115.700 -0.098 0.000 2.387 27 S HA -0.149 4.321 4.470 0.001 0.000 0.230 27 S C 1.708 176.283 174.600 -0.042 0.000 1.035 27 S CA 1.526 59.688 58.200 -0.065 0.000 1.014 27 S CB -0.204 62.969 63.200 -0.046 0.000 0.836 27 S HN 0.432 nan 8.310 nan 0.000 0.466 28 R N 0.573 121.057 120.500 -0.026 0.000 2.300 28 R HA 0.128 4.468 4.340 0.001 0.000 0.199 28 R C -0.063 176.226 176.300 -0.018 0.000 0.920 28 R CA 0.504 56.595 56.100 -0.016 0.000 1.046 28 R CB -0.064 30.234 30.300 -0.004 0.000 0.984 28 R HN 0.214 nan 8.270 nan 0.000 0.493 29 D N 0.691 121.074 120.400 -0.029 0.000 2.775 29 D HA -0.155 4.486 4.640 0.001 0.000 0.235 29 D C -1.037 175.251 176.300 -0.020 0.000 1.120 29 D CA 0.468 54.440 54.000 -0.047 0.000 0.708 29 D CB -1.131 39.638 40.800 -0.052 0.000 1.084 29 D HN 0.238 nan 8.370 nan 0.000 0.434 30 I N 0.880 121.465 120.570 0.026 0.000 2.315 30 I HA 0.243 4.414 4.170 0.001 0.000 0.291 30 I C 1.530 177.725 176.117 0.131 0.000 1.006 30 I CA -0.631 60.702 61.300 0.056 0.000 1.265 30 I CB 0.856 38.888 38.000 0.054 0.000 1.387 30 I HN 0.207 nan 8.210 nan 0.000 0.475 31 L N 3.957 125.228 121.223 0.079 0.000 4.625 31 L HA -0.223 4.117 4.340 0.001 0.000 0.428 31 L C 0.693 177.600 176.870 0.061 0.000 1.129 31 L CA 0.516 55.419 54.840 0.104 0.000 0.978 31 L CB -1.881 40.263 42.059 0.142 0.000 2.043 31 L HN 0.830 nan 8.230 nan 0.000 0.847 32 T N -2.398 112.058 114.554 -0.164 0.000 2.908 32 T HA 0.250 4.601 4.350 0.001 0.000 0.301 32 T C 0.842 175.433 174.700 -0.182 0.000 1.019 32 T CA 0.131 61.971 62.100 -0.433 0.000 1.152 32 T CB 0.817 69.456 68.868 -0.382 0.000 0.966 32 T HN 0.368 nan 8.240 nan 0.000 0.540 33 D N 0.894 121.200 120.400 -0.157 0.000 2.469 33 D HA 0.259 4.899 4.640 0.001 0.000 0.215 33 D C 0.051 176.294 176.300 -0.096 0.000 1.154 33 D CA -0.358 53.586 54.000 -0.093 0.000 0.832 33 D CB 0.203 40.963 40.800 -0.066 0.000 1.008 33 D HN 0.467 nan 8.370 nan 0.000 0.506 34 V N 0.175 120.034 119.914 -0.091 0.000 3.048 34 V HA 0.434 4.554 4.120 0.001 0.000 0.303 34 V C -1.638 174.461 176.094 0.008 0.000 1.214 34 V CA -0.827 61.454 62.300 -0.032 0.000 0.984 34 V CB 2.559 34.358 31.823 -0.040 0.000 1.054 34 V HN -0.073 nan 8.190 nan 0.000 0.430 35 V N 6.666 126.609 119.914 0.048 0.000 2.384 35 V HA 0.541 4.662 4.120 0.001 0.000 0.287 35 V C -0.325 175.839 176.094 0.117 0.000 1.020 35 V CA -0.608 61.735 62.300 0.072 0.000 0.850 35 V CB 1.556 33.401 31.823 0.037 0.000 0.987 35 V HN 0.599 nan 8.190 nan 0.000 0.436 36 I N 5.641 126.311 120.570 0.167 0.000 2.315 36 I HA 0.368 4.539 4.170 0.001 0.000 0.291 36 I C 0.039 176.224 176.117 0.114 0.000 1.006 36 I CA -0.415 60.962 61.300 0.129 0.000 1.265 36 I CB 1.542 39.583 38.000 0.068 0.000 1.387 36 I HN 0.236 nan 8.210 nan 0.000 0.475 37 V N 7.780 127.729 119.914 0.057 0.000 2.407 37 V HA 0.547 4.667 4.120 0.001 0.000 0.278 37 V C 0.371 176.476 176.094 0.018 0.000 1.037 37 V CA -0.347 61.990 62.300 0.060 0.000 0.900 37 V CB 2.146 33.991 31.823 0.037 0.000 0.983 37 V HN 0.538 nan 8.190 nan 0.000 0.459 42 Q N 0.637 120.253 119.800 -0.306 0.000 2.230 42 Q HA 0.554 4.894 4.340 0.001 0.000 0.253 42 Q C -1.198 174.454 176.000 -0.581 0.000 0.919 42 Q CA -0.238 55.410 55.803 -0.258 0.000 0.908 42 Q CB 1.197 29.839 28.738 -0.161 0.000 1.245 42 Q HN 0.238 nan 8.270 nan 0.000 0.437 43 F N 0.965 120.954 119.950 0.065 0.000 2.539 43 F HA 0.418 4.945 4.527 0.000 0.000 0.328 43 F C -0.034 175.812 175.800 0.077 0.000 1.148 43 F CA -0.768 57.307 58.000 0.124 0.000 0.940 43 F CB 1.596 40.784 39.000 0.313 0.000 1.194 43 F HN 0.239 nan 8.300 nan 0.000 0.438 44 R N 2.171 122.750 120.500 0.131 0.000 2.349 44 R HA 0.880 5.220 4.340 0.001 0.000 0.299 44 R C -0.529 175.770 176.300 -0.001 0.000 1.027 44 R CA -0.405 55.711 56.100 0.026 0.000 0.958 44 R CB 1.468 31.735 30.300 -0.054 0.000 1.047 44 R HN 0.796 nan 8.270 nan 0.000 0.468 45 A N 1.689 124.475 122.820 -0.056 0.000 2.557 45 A HA 0.430 4.750 4.320 0.001 0.000 0.292 45 A C -1.576 175.886 177.584 -0.203 0.000 1.139 45 A CA -0.840 51.161 52.037 -0.060 0.000 0.665 45 A CB 1.188 20.277 19.000 0.148 0.000 1.285 45 A HN 0.712 nan 8.150 nan 0.000 0.433 46 H N 0.989 120.137 119.070 0.130 0.000 2.488 46 H HA 0.283 4.839 4.556 0.001 0.000 0.322 46 H C 0.361 175.642 175.328 -0.079 0.000 1.078 46 H CA -0.346 55.717 56.048 0.025 0.000 1.260 46 H CB 1.717 31.522 29.762 0.071 0.000 1.425 46 H HN 0.716 nan 8.280 nan 0.000 0.471 47 K N 1.102 121.427 120.400 -0.124 0.000 2.074 47 K HA -0.165 4.155 4.320 0.001 0.000 0.209 47 K C 1.929 178.439 176.600 -0.150 0.000 1.048 47 K CA 2.215 58.279 56.287 -0.372 0.000 0.926 47 K CB -0.027 32.070 32.500 -0.671 0.000 0.713 47 K HN 0.662 nan 8.250 nan 0.000 0.444 48 T N -0.829 113.690 114.554 -0.059 0.000 2.746 48 T HA -0.107 4.243 4.350 0.001 0.000 0.267 48 T C 2.100 176.787 174.700 -0.021 0.000 1.039 48 T CA 1.248 63.337 62.100 -0.017 0.000 1.142 48 T CB -0.639 68.212 68.868 -0.027 0.000 0.866 48 T HN -0.070 nan 8.240 nan 0.000 0.444 49 V N 1.883 121.766 119.914 -0.051 0.000 2.307 49 V HA -0.071 4.049 4.120 0.001 0.000 0.245 49 V C 2.794 178.825 176.094 -0.105 0.000 1.045 49 V CA 1.510 63.710 62.300 -0.166 0.000 1.024 49 V CB -0.813 30.774 31.823 -0.392 0.000 0.651 49 V HN 0.452 nan 8.190 nan 0.000 0.449 50 L N -1.068 120.125 121.223 -0.050 0.000 2.013 50 L HA -0.282 4.059 4.340 0.001 0.000 0.212 50 L C 2.562 179.555 176.870 0.206 0.000 1.073 50 L CA 2.000 56.837 54.840 -0.004 0.000 0.753 50 L CB -0.563 41.334 42.059 -0.271 0.000 0.890 50 L HN 0.313 nan 8.230 nan 0.000 0.432 51 M N -0.744 119.004 119.600 0.247 0.000 2.159 51 M HA -0.165 4.315 4.480 0.001 0.000 0.263 51 M C 2.467 178.868 176.300 0.168 0.000 1.063 51 M CA 1.757 57.258 55.300 0.336 0.000 1.110 51 M CB -0.468 32.364 32.600 0.386 0.000 1.374 51 M HN 0.323 nan 8.290 nan 0.000 0.411 52 A N -0.649 122.207 122.820 0.060 0.000 1.969 52 A HA -0.136 4.184 4.320 0.001 0.000 0.218 52 A C 2.050 179.619 177.584 -0.024 0.000 1.169 52 A CA 1.462 53.487 52.037 -0.020 0.000 0.635 52 A CB -0.816 18.146 19.000 -0.062 0.000 0.810 52 A HN 0.652 nan 8.150 nan 0.000 0.445 53 C N -1.391 117.915 119.300 0.010 0.000 2.912 53 C HA 0.461 4.921 4.460 0.001 0.000 0.274 53 C C 1.156 176.194 174.990 0.080 0.000 1.248 53 C CA 0.005 59.041 59.018 0.029 0.000 1.694 53 C CB -0.992 26.758 27.740 0.016 0.000 2.024 53 C HN 0.399 nan 8.230 nan 0.000 0.605 54 S N -0.129 115.651 115.700 0.134 0.000 2.557 54 S HA 0.544 5.015 4.470 0.001 0.000 0.291 54 S C 0.939 175.613 174.600 0.124 0.000 1.116 54 S CA 0.259 58.550 58.200 0.150 0.000 0.992 54 S CB 1.287 64.682 63.200 0.325 0.000 1.028 54 S HN 0.396 nan 8.310 nan 0.000 0.484 55 G N 3.110 111.930 108.800 0.033 0.000 2.404 55 G HA2 -0.101 3.859 3.960 0.001 0.000 0.215 55 G HA3 -0.101 3.859 3.960 0.001 0.000 0.215 55 G C 1.221 176.131 174.900 0.018 0.000 1.174 55 G CA 0.875 45.999 45.100 0.041 0.000 0.780 55 G HN 0.616 nan 8.290 nan 0.000 0.537 56 L N -0.406 120.728 121.223 -0.149 0.000 2.017 56 L HA 0.149 4.489 4.340 0.001 0.000 0.208 56 L C 2.612 179.303 176.870 -0.298 0.000 1.073 56 L CA 1.557 56.201 54.840 -0.325 0.000 0.745 56 L CB -0.418 41.250 42.059 -0.652 0.000 0.894 56 L HN 0.260 nan 8.230 nan 0.000 0.432 57 F N -2.283 117.606 119.950 -0.103 0.000 2.186 57 F HA -0.247 4.280 4.527 0.000 0.000 0.299 57 F C 2.324 178.091 175.800 -0.055 0.000 1.090 57 F CA 1.370 59.275 58.000 -0.158 0.000 1.307 57 F CB -0.473 38.597 39.000 0.117 0.000 1.019 57 F HN 0.168 nan 8.300 nan 0.000 0.489 58 Y N 0.420 120.819 120.300 0.165 0.000 2.145 58 Y HA -0.269 4.281 4.550 0.001 0.000 0.286 58 Y C 2.707 178.641 175.900 0.058 0.000 1.145 58 Y CA 1.489 59.678 58.100 0.148 0.000 1.148 58 Y CB -0.960 37.558 38.460 0.097 0.000 0.981 58 Y HN 0.024 nan 8.280 nan 0.000 0.507 59 S N 0.120 115.796 115.700 -0.039 0.000 2.365 59 S HA -0.238 4.233 4.470 0.001 0.000 0.225 59 S C 2.025 176.505 174.600 -0.200 0.000 1.039 59 S CA 2.058 60.166 58.200 -0.154 0.000 1.033 59 S CB -0.737 62.410 63.200 -0.088 0.000 0.887 59 S HN 0.528 nan 8.310 nan 0.000 0.447 60 I N -0.039 120.382 120.570 -0.248 0.000 2.163 60 I HA -0.126 4.045 4.170 0.001 0.000 0.240 60 I C 2.014 178.004 176.117 -0.211 0.000 1.081 60 I CA 1.610 62.730 61.300 -0.300 0.000 1.353 60 I CB -0.478 37.215 38.000 -0.511 0.000 1.054 60 I HN 0.312 nan 8.210 nan 0.000 0.407 61 F N 0.572 120.521 119.950 -0.000 0.000 2.407 61 F HA -0.123 4.404 4.527 0.000 0.000 0.299 61 F C 2.434 178.188 175.800 -0.078 0.000 1.097 61 F CA 1.011 59.006 58.000 -0.008 0.000 1.422 61 F CB -0.524 38.498 39.000 0.037 0.000 1.067 61 F HN 0.145 nan 8.300 nan 0.000 0.539 62 T N -3.464 111.062 114.554 -0.047 0.000 3.235 62 T HA 0.025 4.375 4.350 0.001 0.000 0.251 62 T C 0.006 174.642 174.700 -0.106 0.000 1.060 62 T CA -0.290 61.723 62.100 -0.144 0.000 0.949 62 T CB -0.499 68.109 68.868 -0.433 0.000 1.020 62 T HN -0.102 nan 8.240 nan 0.000 0.564 63 D N 2.199 122.562 120.400 -0.062 0.000 2.295 63 D HA 0.118 4.759 4.640 0.001 0.000 0.248 63 D C 1.422 177.714 176.300 -0.013 0.000 1.154 63 D CA -0.534 53.440 54.000 -0.044 0.000 0.857 63 D CB 1.401 42.174 40.800 -0.045 0.000 1.117 63 D HN 0.491 nan 8.370 nan 0.000 0.468 64 Q N 2.986 122.779 119.800 -0.013 0.000 2.230 64 Q HA -0.119 4.221 4.340 0.001 0.000 0.202 64 Q C 0.985 176.986 176.000 0.003 0.000 0.963 64 Q CA 0.650 56.452 55.803 -0.001 0.000 0.866 64 Q CB -0.004 28.733 28.738 -0.002 0.000 0.931 64 Q HN 0.372 nan 8.270 nan 0.000 0.452 65 L N 1.263 122.485 121.223 -0.002 0.000 2.109 65 L HA 0.039 4.380 4.340 0.001 0.000 0.207 65 L C 1.166 178.040 176.870 0.006 0.000 1.086 65 L CA 1.403 56.244 54.840 0.001 0.000 0.760 65 L CB -0.571 41.485 42.059 -0.004 0.000 0.910 65 L HN 0.156 nan 8.230 nan 0.000 0.437 66 K N -0.535 119.868 120.400 0.006 0.000 2.326 66 K HA 0.098 4.419 4.320 0.001 0.000 0.275 66 K C -0.311 176.307 176.600 0.030 0.000 1.018 66 K CA -0.437 55.860 56.287 0.016 0.000 0.962 66 K CB 0.647 33.155 32.500 0.014 0.000 0.953 66 K HN 0.097 nan 8.250 nan 0.000 0.475 67 C N 3.283 122.603 119.300 0.033 0.000 2.657 67 C HA 0.151 4.612 4.460 0.001 0.000 0.404 67 C C -0.048 174.980 174.990 0.063 0.000 1.291 67 C CA -0.892 58.150 59.018 0.039 0.000 2.218 67 C CB -0.304 27.455 27.740 0.033 0.000 2.687 67 C HN 0.773 nan 8.230 nan 0.000 0.634 68 N N 2.278 121.015 118.700 0.062 0.000 2.444 68 N HA 0.621 5.361 4.740 0.001 0.000 0.271 68 N C -0.885 174.669 175.510 0.073 0.000 1.069 68 N CA 0.084 53.183 53.050 0.081 0.000 0.965 68 N CB 0.392 38.910 38.487 0.051 0.000 1.092 68 N HN 0.493 nan 8.380 nan 0.000 0.476 69 L N 0.181 121.468 121.223 0.107 0.000 2.422 69 L HA 0.369 4.709 4.340 0.001 0.000 0.264 69 L C 0.940 177.863 176.870 0.089 0.000 0.984 69 L CA -0.568 54.326 54.840 0.089 0.000 0.819 69 L CB 2.126 44.243 42.059 0.098 0.000 1.330 69 L HN 0.402 nan 8.230 nan 0.000 0.410 70 S N 0.740 116.471 115.700 0.052 0.000 2.593 70 S HA 0.214 4.685 4.470 0.001 0.000 0.217 70 S C 0.081 174.714 174.600 0.055 0.000 0.966 70 S CA -0.001 58.218 58.200 0.032 0.000 0.914 70 S CB 0.074 63.278 63.200 0.007 0.000 0.776 70 S HN 0.312 nan 8.310 nan 0.000 0.523 71 V N 3.160 123.120 119.914 0.077 0.000 2.531 71 V HA 0.530 4.651 4.120 0.001 0.000 0.301 71 V C -0.837 175.325 176.094 0.114 0.000 1.034 71 V CA -0.807 61.543 62.300 0.083 0.000 0.865 71 V CB 1.767 33.620 31.823 0.052 0.000 0.995 71 V HN 0.151 nan 8.190 nan 0.000 0.424 72 I N 3.832 124.487 120.570 0.142 0.000 2.433 72 I HA 0.467 4.637 4.170 0.001 0.000 0.292 72 I C -0.282 175.891 176.117 0.093 0.000 1.001 72 I CA -0.726 60.658 61.300 0.140 0.000 1.119 72 I CB 2.108 40.240 38.000 0.221 0.000 1.289 72 I HN 0.537 nan 8.210 nan 0.000 0.438 73 N N 6.432 125.168 118.700 0.060 0.000 2.419 73 N HA 0.364 5.104 4.740 0.001 0.000 0.264 73 N C -0.178 175.347 175.510 0.025 0.000 1.031 73 N CA -0.368 52.702 53.050 0.033 0.000 0.951 73 N CB 1.558 40.059 38.487 0.023 0.000 1.101 73 N HN 0.458 nan 8.380 nan 0.000 0.488 74 L N 1.601 122.825 121.223 0.001 0.000 2.452 74 L HA 0.125 4.466 4.340 0.001 0.000 0.267 74 L C 0.713 177.593 176.870 0.015 0.000 1.188 74 L CA 0.013 54.859 54.840 0.011 0.000 0.821 74 L CB 0.534 42.562 42.059 -0.052 0.000 1.102 74 L HN 0.353 nan 8.230 nan 0.000 0.470 78 I N 2.575 123.119 120.570 -0.044 0.000 2.683 78 I HA -0.046 4.124 4.170 0.001 0.000 0.286 78 I C 0.790 176.924 176.117 0.028 0.000 1.175 78 I CA 0.094 61.390 61.300 -0.007 0.000 1.429 78 I CB 0.019 38.034 38.000 0.025 0.000 1.371 78 I HN 0.160 nan 8.210 nan 0.000 0.569 79 N N 9.573 128.301 118.700 0.047 0.000 2.530 79 N HA 0.196 4.936 4.740 0.001 0.000 0.273 79 N C -2.067 173.511 175.510 0.112 0.000 1.173 79 N CA -1.807 51.285 53.050 0.070 0.000 0.967 79 N CB 0.079 38.602 38.487 0.059 0.000 1.109 79 N HN 0.323 nan 8.380 nan 0.000 0.453 80 P HA -0.112 nan 4.420 nan 0.000 0.218 80 P C 0.996 178.428 177.300 0.221 0.000 1.152 80 P CA 0.950 64.203 63.100 0.256 0.000 0.826 80 P CB 0.445 32.359 31.700 0.357 0.000 0.790 81 E N 0.272 120.572 120.200 0.167 0.000 2.130 81 E HA -0.152 4.198 4.350 0.001 0.000 0.196 81 E C 2.095 178.744 176.600 0.082 0.000 0.998 81 E CA 1.578 58.053 56.400 0.125 0.000 0.806 81 E CB -0.714 29.040 29.700 0.091 0.000 0.738 81 E HN 0.203 nan 8.360 nan 0.000 0.459 82 G N -0.068 108.779 108.800 0.078 0.000 2.396 82 G HA2 -0.229 3.731 3.960 0.001 0.000 0.214 82 G HA3 -0.229 3.731 3.960 0.001 0.000 0.214 82 G C 1.292 176.214 174.900 0.037 0.000 1.166 82 G CA 0.281 45.412 45.100 0.053 0.000 0.793 82 G HN 0.313 nan 8.290 nan 0.000 0.533 83 F N 1.106 120.984 119.950 -0.120 0.000 2.134 83 F HA -0.109 4.418 4.527 0.001 0.000 0.299 83 F C 2.695 178.289 175.800 -0.343 0.000 1.097 83 F CA 1.369 59.228 58.000 -0.235 0.000 1.264 83 F CB -0.519 38.260 39.000 -0.368 0.000 1.001 83 F HN 0.242 nan 8.300 nan 0.000 0.479 84 C N 0.447 119.572 119.300 -0.292 0.000 2.411 84 C HA -0.191 4.270 4.460 0.001 0.000 0.279 84 C C 2.768 177.708 174.990 -0.083 0.000 1.288 84 C CA 1.310 60.230 59.018 -0.163 0.000 1.764 84 C CB -1.506 26.346 27.740 0.185 0.000 1.974 84 C HN 0.572 nan 8.230 nan 0.000 0.498 85 I N -0.104 120.425 120.570 -0.068 0.000 2.333 85 I HA -0.109 4.062 4.170 0.001 0.000 0.246 85 I C 2.435 178.528 176.117 -0.041 0.000 1.106 85 I CA 1.231 62.511 61.300 -0.033 0.000 1.411 85 I CB -0.255 37.731 38.000 -0.023 0.000 1.082 85 I HN 0.339 nan 8.210 nan 0.000 0.420 86 L N -0.255 120.895 121.223 -0.121 0.000 2.056 86 L HA -0.213 4.127 4.340 0.001 0.000 0.207 86 L C 2.512 179.315 176.870 -0.111 0.000 1.078 86 L CA 0.862 55.643 54.840 -0.099 0.000 0.749 86 L CB -0.416 41.535 42.059 -0.179 0.000 0.901 86 L HN 0.257 nan 8.230 nan 0.000 0.433 87 L N 0.231 121.242 121.223 -0.353 0.000 2.042 87 L HA -0.251 4.090 4.340 0.001 0.000 0.210 87 L C 1.881 178.783 176.870 0.053 0.000 1.076 87 L CA 1.958 56.665 54.840 -0.222 0.000 0.749 87 L CB -0.569 41.287 42.059 -0.339 0.000 0.893 87 L HN 0.195 nan 8.230 nan 0.000 0.432 88 D N -1.234 119.186 120.400 0.034 0.000 2.123 88 D HA -0.251 4.389 4.640 0.001 0.000 0.196 88 D C 1.935 178.298 176.300 0.105 0.000 0.992 88 D CA 1.541 55.592 54.000 0.084 0.000 0.833 88 D CB -0.344 40.492 40.800 0.061 0.000 0.954 88 D HN 0.397 nan 8.370 nan 0.000 0.455 89 F N 0.926 120.864 119.950 -0.021 0.000 2.095 89 F HA -0.183 4.344 4.527 0.001 0.000 0.298 89 F C 2.140 177.928 175.800 -0.019 0.000 1.104 89 F CA 1.335 59.320 58.000 -0.025 0.000 1.232 89 F CB -0.309 38.661 39.000 -0.050 0.000 0.987 89 F HN -0.124 nan 8.300 nan 0.000 0.475 90 M N -1.308 118.226 119.600 -0.110 0.000 2.106 90 M HA -0.285 4.195 4.480 0.001 0.000 0.259 90 M C 1.824 177.901 176.300 -0.373 0.000 1.068 90 M CA 2.017 57.158 55.300 -0.265 0.000 1.100 90 M CB -0.750 31.766 32.600 -0.140 0.000 1.351 90 M HN 0.212 nan 8.290 nan 0.000 0.404 91 Y N -0.878 119.314 120.300 -0.180 0.000 2.510 91 Y HA -0.006 4.544 4.550 0.001 0.000 0.273 91 Y C 2.489 178.302 175.900 -0.146 0.000 1.119 91 Y CA 1.229 59.250 58.100 -0.131 0.000 1.286 91 Y CB 0.232 38.657 38.460 -0.058 0.000 1.061 91 Y HN 0.332 nan 8.280 nan 0.000 0.542 92 T N -6.209 108.319 114.554 -0.044 0.000 3.004 92 T HA 0.143 4.494 4.350 0.001 0.000 0.266 92 T C 0.944 175.568 174.700 -0.126 0.000 0.986 92 T CA 0.434 62.503 62.100 -0.051 0.000 0.902 92 T CB -0.145 68.727 68.868 0.005 0.000 1.118 92 T HN 0.006 nan 8.240 nan 0.000 0.522 93 S N 0.977 116.489 115.700 -0.313 0.000 3.402 93 S HA -0.191 4.280 4.470 0.001 0.000 0.329 93 S C 0.229 174.811 174.600 -0.031 0.000 1.194 93 S CA 0.710 58.715 58.200 -0.326 0.000 0.951 93 S CB -1.327 61.759 63.200 -0.189 0.000 0.975 93 S HN 0.721 nan 8.310 nan 0.000 0.574 94 R N 0.082 120.606 120.500 0.041 0.000 2.338 94 R HA 0.554 4.894 4.340 0.001 0.000 0.317 94 R C -0.688 175.762 176.300 0.250 0.000 0.968 94 R CA -0.766 55.409 56.100 0.125 0.000 0.849 94 R CB 1.079 31.415 30.300 0.059 0.000 1.128 94 R HN 0.120 nan 8.270 nan 0.000 0.448 95 L N 3.903 125.249 121.223 0.206 0.000 2.283 95 L HA 0.299 4.639 4.340 0.001 0.000 0.281 95 L C -0.704 176.137 176.870 -0.048 0.000 1.033 95 L CA -0.504 54.385 54.840 0.081 0.000 0.848 95 L CB 0.749 42.746 42.059 -0.103 0.000 1.226 95 L HN 0.420 nan 8.230 nan 0.000 0.429 96 N N 5.362 124.044 118.700 -0.030 0.000 2.411 96 N HA 0.344 5.085 4.740 0.001 0.000 0.259 96 N C -1.414 174.023 175.510 -0.122 0.000 1.103 96 N CA 0.087 53.100 53.050 -0.060 0.000 0.954 96 N CB 0.352 38.832 38.487 -0.012 0.000 1.085 96 N HN 0.574 nan 8.380 nan 0.000 0.485 97 L N 3.947 125.048 121.223 -0.203 0.000 2.385 97 L HA 0.568 4.909 4.340 0.001 0.000 0.273 97 L C 0.140 176.938 176.870 -0.119 0.000 0.990 97 L CA -0.820 53.870 54.840 -0.251 0.000 0.821 97 L CB 1.932 43.632 42.059 -0.600 0.000 1.279 97 L HN 0.343 nan 8.230 nan 0.000 0.412 98 R N 1.203 121.689 120.500 -0.023 0.000 2.686 98 R HA 0.227 4.567 4.340 0.001 0.000 0.286 98 R C 0.477 176.827 176.300 0.083 0.000 0.969 98 R CA -0.814 55.316 56.100 0.049 0.000 0.898 98 R CB 2.654 32.975 30.300 0.035 0.000 1.183 98 R HN 0.670 nan 8.270 nan 0.000 0.456 99 E N 1.865 122.131 120.200 0.109 0.000 2.172 99 E HA -0.262 4.089 4.350 0.001 0.000 0.213 99 E C 1.167 177.807 176.600 0.068 0.000 1.051 99 E CA 2.314 58.770 56.400 0.095 0.000 0.860 99 E CB -0.104 29.638 29.700 0.069 0.000 0.755 99 E HN 0.847 nan 8.360 nan 0.000 0.462 100 G N -0.747 108.084 108.800 0.052 0.000 3.233 100 G HA2 -0.056 3.905 3.960 0.001 0.000 0.234 100 G HA3 -0.056 3.905 3.960 0.001 0.000 0.234 100 G C 0.753 175.675 174.900 0.037 0.000 1.137 100 G CA 0.360 45.485 45.100 0.041 0.000 0.763 100 G HN 0.409 nan 8.290 nan 0.000 0.549 101 N N -0.147 118.574 118.700 0.035 0.000 2.227 101 N HA 0.114 4.855 4.740 0.001 0.000 0.196 101 N C 1.563 177.084 175.510 0.019 0.000 1.142 101 N CA -0.276 52.791 53.050 0.027 0.000 0.887 101 N CB -0.077 38.422 38.487 0.021 0.000 1.022 101 N HN 0.215 nan 8.380 nan 0.000 0.500 102 I N 0.241 120.827 120.570 0.026 0.000 2.252 102 I HA -0.096 4.075 4.170 0.001 0.000 0.245 102 I C 1.841 177.971 176.117 0.021 0.000 1.102 102 I CA 1.069 62.381 61.300 0.021 0.000 1.385 102 I CB 0.038 38.077 38.000 0.065 0.000 1.064 102 I HN 0.031 nan 8.210 nan 0.000 0.414 103 M N 0.194 119.811 119.600 0.028 0.000 2.175 103 M HA -0.146 4.334 4.480 0.001 0.000 0.264 103 M C 2.469 178.781 176.300 0.019 0.000 1.063 103 M CA 1.676 56.990 55.300 0.023 0.000 1.119 103 M CB -1.318 31.295 32.600 0.023 0.000 1.377 103 M HN 0.418 nan 8.290 nan 0.000 0.415 104 A N 0.332 123.165 122.820 0.022 0.000 1.845 104 A HA -0.109 4.211 4.320 0.001 0.000 0.215 104 A C 2.371 179.970 177.584 0.025 0.000 1.195 104 A CA 2.028 54.081 52.037 0.027 0.000 0.616 104 A CB -1.083 17.938 19.000 0.034 0.000 0.832 104 A HN 0.279 nan 8.150 nan 0.000 0.443 105 V N -0.076 119.844 119.914 0.009 0.000 2.252 105 V HA -0.375 3.745 4.120 0.001 0.000 0.249 105 V C 2.630 178.716 176.094 -0.014 0.000 1.056 105 V CA 2.537 64.829 62.300 -0.013 0.000 1.022 105 V CB -0.812 30.982 31.823 -0.048 0.000 0.641 105 V HN 0.701 nan 8.190 nan 0.000 0.445 106 M N -0.086 119.507 119.600 -0.011 0.000 2.108 106 M HA -0.208 4.272 4.480 0.001 0.000 0.261 106 M C 2.146 178.454 176.300 0.013 0.000 1.066 106 M CA 2.318 57.615 55.300 -0.006 0.000 1.107 106 M CB -0.304 32.298 32.600 0.004 0.000 1.356 106 M HN 0.380 nan 8.290 nan 0.000 0.406 107 A N -0.230 122.603 122.820 0.021 0.000 1.858 107 A HA -0.159 4.161 4.320 0.001 0.000 0.216 107 A C 2.059 179.681 177.584 0.064 0.000 1.190 107 A CA 2.336 54.392 52.037 0.031 0.000 0.617 107 A CB -1.345 17.667 19.000 0.020 0.000 0.827 107 A HN 0.590 nan 8.150 nan 0.000 0.443 108 T N 0.564 115.163 114.554 0.076 0.000 2.746 108 T HA -0.045 4.306 4.350 0.001 0.000 0.267 108 T C 2.174 176.940 174.700 0.110 0.000 1.039 108 T CA 1.653 63.832 62.100 0.132 0.000 1.142 108 T CB -0.529 68.426 68.868 0.144 0.000 0.866 108 T HN 0.601 nan 8.240 nan 0.000 0.444 109 A N 1.097 123.944 122.820 0.044 0.000 1.972 109 A HA 0.012 4.332 4.320 0.001 0.000 0.219 109 A C 2.343 179.934 177.584 0.012 0.000 1.169 109 A CA 1.285 53.325 52.037 0.005 0.000 0.635 109 A CB -0.668 18.304 19.000 -0.045 0.000 0.810 109 A HN 0.425 nan 8.150 nan 0.000 0.446 110 M N -2.346 117.277 119.600 0.038 0.000 2.099 110 M HA -0.102 4.379 4.480 0.001 0.000 0.262 110 M C 2.176 178.519 176.300 0.072 0.000 1.067 110 M CA 1.673 56.998 55.300 0.042 0.000 1.124 110 M CB -0.270 32.358 32.600 0.047 0.000 1.353 110 M HN 0.624 nan 8.290 nan 0.000 0.410 111 Y N 0.486 120.765 120.300 -0.034 0.000 2.509 111 Y HA -0.026 4.525 4.550 0.001 0.000 0.293 111 Y C 1.437 177.289 175.900 -0.080 0.000 1.133 111 Y CA 1.061 59.129 58.100 -0.053 0.000 1.283 111 Y CB -0.167 38.262 38.460 -0.050 0.000 1.001 111 Y HN 0.140 nan 8.280 nan 0.000 0.555 112 L N 0.192 121.328 121.223 -0.145 0.000 2.592 112 L HA 0.042 4.382 4.340 0.001 0.000 0.227 112 L C 0.544 177.333 176.870 -0.135 0.000 1.127 112 L CA 0.450 55.156 54.840 -0.223 0.000 0.884 112 L CB -0.293 41.731 42.059 -0.058 0.000 1.065 112 L HN 0.156 nan 8.230 nan 0.000 0.457 113 Q N -0.432 119.310 119.800 -0.097 0.000 2.487 113 Q HA -0.206 4.134 4.340 0.001 0.000 0.279 113 Q C -0.238 175.729 176.000 -0.055 0.000 1.228 113 Q CA 0.658 56.419 55.803 -0.070 0.000 0.873 113 Q CB -1.549 27.139 28.738 -0.082 0.000 1.260 113 Q HN 0.474 nan 8.270 nan 0.000 0.471 114 M N 0.457 120.031 119.600 -0.043 0.000 2.055 114 M HA 0.151 4.631 4.480 0.001 0.000 0.347 114 M C 0.751 177.013 176.300 -0.063 0.000 1.123 114 M CA -0.278 54.996 55.300 -0.044 0.000 1.035 114 M CB 0.989 33.581 32.600 -0.013 0.000 1.484 114 M HN -0.014 nan 8.290 nan 0.000 0.428 115 E N 0.535 120.673 120.200 -0.104 0.000 2.276 115 E HA -0.011 4.339 4.350 0.001 0.000 0.193 115 E C 1.284 177.875 176.600 -0.016 0.000 0.983 115 E CA 1.121 57.472 56.400 -0.082 0.000 0.861 115 E CB -0.055 29.574 29.700 -0.119 0.000 0.817 115 E HN 0.753 nan 8.360 nan 0.000 0.485 116 H N 0.258 119.307 119.070 -0.035 0.000 2.326 116 H HA -0.034 4.522 4.556 0.001 0.000 0.301 116 H C 2.188 177.457 175.328 -0.098 0.000 1.081 116 H CA 1.191 57.213 56.048 -0.045 0.000 1.334 116 H CB 0.356 30.108 29.762 -0.017 0.000 1.385 116 H HN -0.091 nan 8.280 nan 0.000 0.504 117 V N 0.429 120.317 119.914 -0.043 0.000 2.287 117 V HA -0.264 3.856 4.120 0.001 0.000 0.248 117 V C 2.458 178.481 176.094 -0.118 0.000 1.053 117 V CA 1.520 63.697 62.300 -0.205 0.000 1.027 117 V CB -0.459 31.142 31.823 -0.369 0.000 0.646 117 V HN 0.246 nan 8.190 nan 0.000 0.447 118 V N 0.397 120.271 119.914 -0.068 0.000 2.231 118 V HA -0.337 3.783 4.120 0.001 0.000 0.248 118 V C 2.326 178.414 176.094 -0.010 0.000 1.054 118 V CA 2.485 64.765 62.300 -0.033 0.000 1.015 118 V CB -0.823 30.990 31.823 -0.017 0.000 0.638 118 V HN 0.587 nan 8.190 nan 0.000 0.444 119 D N -0.280 120.125 120.400 0.008 0.000 2.158 119 D HA -0.157 4.484 4.640 0.001 0.000 0.197 119 D C 2.216 178.531 176.300 0.025 0.000 0.995 119 D CA 1.947 55.962 54.000 0.025 0.000 0.846 119 D CB -0.446 40.382 40.800 0.047 0.000 0.941 119 D HN 0.478 nan 8.370 nan 0.000 0.456 120 T N 0.183 114.739 114.554 0.004 0.000 2.737 120 T HA -0.122 4.228 4.350 0.001 0.000 0.265 120 T C 2.313 177.042 174.700 0.048 0.000 1.038 120 T CA 0.932 63.038 62.100 0.009 0.000 1.144 120 T CB -0.536 68.293 68.868 -0.065 0.000 0.866 120 T HN 0.242 nan 8.240 nan 0.000 0.434 121 C N 1.460 120.760 119.300 0.000 0.000 2.413 121 C HA -0.043 4.417 4.460 0.001 0.000 0.277 121 C C 2.883 177.931 174.990 0.097 0.000 1.228 121 C CA 0.425 59.467 59.018 0.040 0.000 1.731 121 C CB -1.010 26.723 27.740 -0.011 0.000 2.042 121 C HN 0.546 nan 8.230 nan 0.000 0.468 122 R N 1.048 121.582 120.500 0.056 0.000 2.133 122 R HA -0.223 4.117 4.340 0.001 0.000 0.245 122 R C 2.136 178.474 176.300 0.063 0.000 1.137 122 R CA 1.906 58.036 56.100 0.050 0.000 0.947 122 R CB -0.380 29.940 30.300 0.033 0.000 0.865 122 R HN 0.617 nan 8.270 nan 0.000 0.437 123 K N -0.809 119.635 120.400 0.074 0.000 2.217 123 K HA -0.087 4.233 4.320 0.001 0.000 0.202 123 K C 1.658 178.301 176.600 0.072 0.000 1.051 123 K CA 0.837 57.160 56.287 0.060 0.000 0.952 123 K CB -0.042 32.490 32.500 0.055 0.000 0.736 123 K HN 0.101 nan 8.250 nan 0.000 0.453 124 F N 0.649 120.592 119.950 -0.012 0.000 2.743 124 F HA 0.118 4.645 4.527 0.001 0.000 0.297 124 F C 1.483 177.278 175.800 -0.008 0.000 1.131 124 F CA 0.432 58.425 58.000 -0.011 0.000 1.426 124 F CB 0.335 39.326 39.000 -0.015 0.000 1.116 124 F HN -0.091 nan 8.300 nan 0.000 0.583 125 I N -0.814 119.843 120.570 0.145 0.000 2.556 125 I HA -0.149 4.021 4.170 0.001 0.000 0.251 125 I C 2.047 178.175 176.117 0.017 0.000 1.105 125 I CA 0.515 61.861 61.300 0.077 0.000 1.436 125 I CB -0.413 37.626 38.000 0.066 0.000 1.139 125 I HN -0.149 nan 8.210 nan 0.000 0.438 126 K N 1.658 122.066 120.400 0.012 0.000 2.218 126 K HA -0.078 4.243 4.320 0.001 0.000 0.205 126 K C 1.095 177.674 176.600 -0.035 0.000 1.046 126 K CA 0.791 57.073 56.287 -0.007 0.000 0.933 126 K CB -0.242 32.258 32.500 -0.001 0.000 0.728 126 K HN 0.286 nan 8.250 nan 0.000 0.454 127 A N 1.639 124.417 122.820 -0.070 0.000 2.409 127 A HA 0.299 4.620 4.320 0.001 0.000 0.246 127 A C 0.486 178.012 177.584 -0.095 0.000 1.099 127 A CA 0.407 52.379 52.037 -0.108 0.000 0.789 127 A CB 0.118 18.996 19.000 -0.204 0.000 1.053 127 A HN 0.483 nan 8.150 nan 0.000 0.503 128 S N 0.000 115.646 115.700 -0.091 0.000 2.498 128 S HA 0.000 4.470 4.470 0.001 0.000 0.327 128 S CA 0.000 58.159 58.200 -0.068 0.000 1.107 128 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517