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 3duk_1_D DATA FIRST_RESID 0 DATA SEQUENCE GXSVKVSVDD IDGITEVLNV YXNAAESGTG EEXSAAFHKD ATIFGYVGDK DATA SEQUENCE LAFNGPIKDL YDWHNSNGPA KNVQSRITNI DIVGTVAHAR VEAENWTNFK DATA SEQUENCE FSDLFLLLKL DGKWTIVNKV FHLHA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.902 174.900 0.003 0.000 0.946 0 G CA 0.000 45.101 45.100 0.001 0.000 0.502 3 V N 1.343 121.281 119.914 0.040 0.000 3.542 3 V HA 0.498 4.618 4.120 -0.000 0.000 0.296 3 V C 0.743 176.867 176.094 0.051 0.000 1.364 3 V CA 0.117 62.449 62.300 0.053 0.000 1.118 3 V CB -0.670 31.182 31.823 0.049 0.000 0.972 3 V HN 0.757 nan 8.190 nan 0.000 0.430 4 K N 1.830 122.254 120.400 0.041 0.000 2.453 4 K HA 0.165 4.485 4.320 -0.000 0.000 0.280 4 K C -0.263 176.363 176.600 0.042 0.000 1.045 4 K CA -0.044 56.264 56.287 0.035 0.000 1.059 4 K CB 0.709 33.226 32.500 0.029 0.000 0.901 4 K HN 0.349 nan 8.250 nan 0.000 0.475 5 V N 5.144 125.080 119.914 0.036 0.000 2.485 5 V HA -0.013 4.107 4.120 -0.000 0.000 0.287 5 V C 0.362 176.474 176.094 0.030 0.000 1.022 5 V CA 0.006 62.327 62.300 0.034 0.000 1.067 5 V CB 0.561 32.395 31.823 0.018 0.000 0.967 5 V HN 0.912 nan 8.190 nan 0.000 0.479 6 S N 3.930 119.654 115.700 0.040 0.000 2.638 6 S HA 0.495 4.965 4.470 -0.000 0.000 0.298 6 S C 0.678 175.292 174.600 0.024 0.000 1.111 6 S CA -0.794 57.427 58.200 0.036 0.000 1.027 6 S CB 1.827 65.057 63.200 0.050 0.000 1.064 6 S HN 0.233 nan 8.310 nan 0.000 0.525 7 V N 1.268 121.193 119.914 0.018 0.000 2.626 7 V HA -0.129 3.991 4.120 -0.000 0.000 0.252 7 V C 2.346 178.450 176.094 0.016 0.000 1.067 7 V CA 2.325 64.630 62.300 0.008 0.000 1.081 7 V CB -1.121 30.706 31.823 0.006 0.000 0.686 7 V HN 1.059 nan 8.190 nan 0.000 0.468 8 D N 0.418 120.840 120.400 0.036 0.000 2.092 8 D HA -0.213 4.427 4.640 -0.000 0.000 0.193 8 D C 1.824 178.175 176.300 0.085 0.000 0.994 8 D CA 1.674 55.708 54.000 0.057 0.000 0.828 8 D CB -0.120 40.720 40.800 0.067 0.000 0.963 8 D HN 0.357 nan 8.370 nan 0.000 0.450 9 D N -0.465 120.000 120.400 0.108 0.000 2.183 9 D HA -0.063 4.577 4.640 -0.000 0.000 0.203 9 D C 2.288 178.539 176.300 -0.082 0.000 0.969 9 D CA 0.373 54.464 54.000 0.152 0.000 0.842 9 D CB -0.132 40.805 40.800 0.229 0.000 0.957 9 D HN 0.383 nan 8.370 nan 0.000 0.484 10 I N 1.189 121.715 120.570 -0.073 0.000 2.208 10 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 10 I C 1.812 177.861 176.117 -0.115 0.000 1.097 10 I CA 1.110 62.338 61.300 -0.121 0.000 1.363 10 I CB -0.095 37.863 38.000 -0.070 0.000 1.051 10 I HN -0.136 nan 8.210 nan 0.000 0.413 11 D N 0.770 121.138 120.400 -0.053 0.000 2.178 11 D HA -0.097 4.543 4.640 -0.000 0.000 0.202 11 D C 2.192 178.475 176.300 -0.029 0.000 0.974 11 D CA 1.410 55.389 54.000 -0.035 0.000 0.841 11 D CB -0.437 40.360 40.800 -0.004 0.000 0.953 11 D HN 0.387 nan 8.370 nan 0.000 0.478 12 G N 0.644 109.448 108.800 0.007 0.000 2.402 12 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 12 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 12 G C 1.788 176.668 174.900 -0.033 0.000 1.162 12 G CA 0.199 45.356 45.100 0.096 0.000 0.777 12 G HN 0.249 nan 8.290 nan 0.000 0.539 13 I N 0.690 121.079 120.570 -0.302 0.000 2.252 13 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 13 I C 2.975 178.945 176.117 -0.246 0.000 1.102 13 I CA 1.277 62.327 61.300 -0.417 0.000 1.385 13 I CB -0.351 37.256 38.000 -0.655 0.000 1.064 13 I HN 0.069 nan 8.210 nan 0.000 0.414 14 T N -0.057 114.386 114.554 -0.185 0.000 2.759 14 T HA -0.266 4.084 4.350 -0.000 0.000 0.269 14 T C 1.795 176.436 174.700 -0.098 0.000 1.042 14 T CA 1.745 63.768 62.100 -0.128 0.000 1.140 14 T CB -0.245 68.570 68.868 -0.089 0.000 0.864 14 T HN 0.448 nan 8.240 nan 0.000 0.455 15 E N 0.167 120.323 120.200 -0.074 0.000 2.047 15 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 15 E C 2.302 178.868 176.600 -0.056 0.000 0.987 15 E CA 1.019 57.392 56.400 -0.045 0.000 0.799 15 E CB -0.216 29.476 29.700 -0.013 0.000 0.752 15 E HN 0.278 nan 8.360 nan 0.000 0.449 16 V N 0.908 120.779 119.914 -0.072 0.000 2.427 16 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 16 V C 2.212 178.207 176.094 -0.166 0.000 1.051 16 V CA 1.380 63.620 62.300 -0.102 0.000 1.048 16 V CB -0.245 31.523 31.823 -0.092 0.000 0.666 16 V HN 0.329 nan 8.190 nan 0.000 0.456 17 L N 0.376 121.477 121.223 -0.204 0.000 2.083 17 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 17 L C 2.430 179.259 176.870 -0.067 0.000 1.083 17 L CA 1.693 56.400 54.840 -0.223 0.000 0.752 17 L CB -0.797 41.118 42.059 -0.240 0.000 0.899 17 L HN 0.372 nan 8.230 nan 0.000 0.433 18 N N -0.318 118.344 118.700 -0.062 0.000 2.244 18 N HA -0.120 4.620 4.740 -0.000 0.000 0.183 18 N C 1.889 177.380 175.510 -0.032 0.000 1.016 18 N CA 0.979 54.006 53.050 -0.038 0.000 0.866 18 N CB -0.299 38.164 38.487 -0.040 0.000 0.980 18 N HN 0.096 nan 8.380 nan 0.000 0.430 19 V N 0.692 120.587 119.914 -0.030 0.000 2.392 19 V HA -0.201 3.919 4.120 -0.000 0.000 0.249 19 V C 1.341 177.448 176.094 0.021 0.000 1.059 19 V CA 1.171 63.463 62.300 -0.013 0.000 1.051 19 V CB -0.630 31.182 31.823 -0.018 0.000 0.658 19 V HN 0.316 nan 8.190 nan 0.000 0.455 23 A N 0.976 123.711 122.820 -0.142 0.000 2.016 23 A HA 0.401 4.721 4.320 -0.000 0.000 0.217 23 A C 2.177 179.674 177.584 -0.144 0.000 1.162 23 A CA 1.753 53.741 52.037 -0.082 0.000 0.662 23 A CB -0.346 18.638 19.000 -0.028 0.000 0.812 23 A HN 0.260 nan 8.150 nan 0.000 0.450 24 A N -0.180 122.367 122.820 -0.455 0.000 1.930 24 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 24 A C 2.011 179.320 177.584 -0.459 0.000 1.175 24 A CA 1.730 53.335 52.037 -0.719 0.000 0.627 24 A CB -0.362 17.833 19.000 -1.341 0.000 0.815 24 A HN 0.646 nan 8.150 nan 0.000 0.443 25 E N -1.137 118.858 120.200 -0.341 0.000 2.140 25 E HA -0.009 4.341 4.350 -0.000 0.000 0.191 25 E C 0.948 177.471 176.600 -0.129 0.000 0.973 25 E CA 1.144 57.400 56.400 -0.239 0.000 0.829 25 E CB 0.238 29.821 29.700 -0.193 0.000 0.781 25 E HN 0.495 nan 8.360 nan 0.000 0.466 26 S N -1.044 114.608 115.700 -0.080 0.000 2.820 26 S HA 0.293 4.762 4.470 -0.000 0.000 0.265 26 S C 0.126 174.718 174.600 -0.013 0.000 1.043 26 S CA -0.092 58.078 58.200 -0.049 0.000 1.245 26 S CB 1.676 64.845 63.200 -0.052 0.000 1.187 26 S HN 0.291 nan 8.310 nan 0.000 0.673 27 G N 1.614 110.440 108.800 0.043 0.000 2.932 27 G HA2 0.623 4.583 3.960 -0.000 0.000 0.283 27 G HA3 0.623 4.583 3.960 -0.000 0.000 0.283 27 G C -0.231 174.759 174.900 0.149 0.000 1.336 27 G CA -0.295 44.850 45.100 0.074 0.000 1.056 27 G HN 0.231 nan 8.290 nan 0.000 0.522 28 T N -3.520 111.113 114.554 0.131 0.000 2.910 28 T HA 0.519 4.869 4.350 -0.000 0.000 0.279 28 T C 1.586 176.467 174.700 0.301 0.000 0.989 28 T CA 0.389 62.584 62.100 0.157 0.000 0.968 28 T CB 1.341 70.246 68.868 0.061 0.000 1.135 28 T HN 0.821 nan 8.240 nan 0.000 0.562 29 G N -0.462 108.515 108.800 0.295 0.000 2.484 29 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.218 29 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.218 29 G C 1.125 176.012 174.900 -0.022 0.000 1.130 29 G CA 0.308 45.590 45.100 0.304 0.000 0.784 29 G HN 0.756 nan 8.290 nan 0.000 0.543 30 E N 0.376 120.557 120.200 -0.030 0.000 2.158 30 E HA 0.108 4.458 4.350 -0.000 0.000 0.191 30 E C 1.348 177.894 176.600 -0.090 0.000 0.982 30 E CA 0.239 56.565 56.400 -0.123 0.000 0.823 30 E CB 0.141 29.811 29.700 -0.051 0.000 0.766 30 E HN 0.553 nan 8.360 nan 0.000 0.468 34 A N 1.431 124.317 122.820 0.109 0.000 2.119 34 A HA 0.714 5.034 4.320 -0.000 0.000 0.217 34 A C 2.041 179.666 177.584 0.068 0.000 1.153 34 A CA 1.151 53.229 52.037 0.069 0.000 0.692 34 A CB -0.747 18.271 19.000 0.032 0.000 0.799 34 A HN 1.317 nan 8.150 nan 0.000 0.458 35 A N -1.533 121.329 122.820 0.070 0.000 2.275 35 A HA 0.541 4.861 4.320 -0.000 0.000 0.212 35 A C 0.166 177.568 177.584 -0.304 0.000 1.201 35 A CA -0.049 51.889 52.037 -0.166 0.000 0.843 35 A CB -0.143 18.667 19.000 -0.316 0.000 0.873 35 A HN 0.314 nan 8.150 nan 0.000 0.492 36 F N -1.114 118.916 119.950 0.134 0.000 2.538 36 F HA 0.376 4.903 4.527 -0.000 0.000 0.325 36 F C 0.696 176.603 175.800 0.179 0.000 1.066 36 F CA -0.995 57.116 58.000 0.184 0.000 0.946 36 F CB 0.856 40.025 39.000 0.282 0.000 1.199 36 F HN 0.160 nan 8.300 nan 0.000 0.473 37 H N 2.782 122.033 119.070 0.302 0.000 2.690 37 H HA 0.061 4.617 4.556 -0.000 0.000 0.365 37 H C 0.910 176.363 175.328 0.209 0.000 1.142 37 H CA 0.247 56.415 56.048 0.200 0.000 1.417 37 H CB 1.376 31.235 29.762 0.162 0.000 1.446 37 H HN 0.813 nan 8.280 nan 0.000 0.599 38 K N 2.361 122.620 120.400 -0.235 0.000 2.211 38 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 38 K C -0.139 176.548 176.600 0.145 0.000 1.047 38 K CA 1.713 57.981 56.287 -0.032 0.000 0.935 38 K CB 0.319 32.738 32.500 -0.136 0.000 0.728 38 K HN 0.400 nan 8.250 nan 0.000 0.452 39 D N 1.119 121.741 120.400 0.369 0.000 2.643 39 D HA 0.232 4.872 4.640 -0.000 0.000 0.244 39 D C -0.266 176.204 176.300 0.283 0.000 1.257 39 D CA -0.105 54.087 54.000 0.320 0.000 0.831 39 D CB 0.805 41.796 40.800 0.317 0.000 1.043 39 D HN 0.370 nan 8.370 nan 0.000 0.488 40 A N 0.738 123.736 122.820 0.297 0.000 2.386 40 A HA 0.508 4.828 4.320 -0.000 0.000 0.246 40 A C 0.908 178.557 177.584 0.109 0.000 1.089 40 A CA 0.018 52.199 52.037 0.240 0.000 0.790 40 A CB 0.338 19.549 19.000 0.352 0.000 1.042 40 A HN 0.211 nan 8.150 nan 0.000 0.497 41 T N -1.671 112.944 114.554 0.100 0.000 2.887 41 T HA 0.702 5.052 4.350 -0.000 0.000 0.292 41 T C -0.561 174.136 174.700 -0.004 0.000 1.087 41 T CA -0.507 61.611 62.100 0.030 0.000 1.009 41 T CB 1.289 70.242 68.868 0.141 0.000 1.203 41 T HN 1.214 nan 8.240 nan 0.000 0.518 42 I N 0.660 121.150 120.570 -0.132 0.000 2.680 42 I HA 0.673 4.843 4.170 -0.000 0.000 0.291 42 I C -2.180 173.762 176.117 -0.291 0.000 1.244 42 I CA -1.192 60.032 61.300 -0.126 0.000 1.042 42 I CB 1.516 39.384 38.000 -0.220 0.000 1.277 42 I HN 0.741 nan 8.210 nan 0.000 0.423 43 F N 4.959 124.842 119.950 -0.113 0.000 2.565 43 F HA 0.906 5.433 4.527 -0.000 0.000 0.313 43 F C 0.357 175.910 175.800 -0.413 0.000 1.091 43 F CA -0.523 57.366 58.000 -0.185 0.000 0.915 43 F CB 2.450 41.333 39.000 -0.196 0.000 1.208 43 F HN 0.523 nan 8.300 nan 0.000 0.453 44 G N 1.488 110.062 108.800 -0.377 0.000 2.498 44 G HA2 0.387 4.347 3.960 -0.000 0.000 0.301 44 G HA3 0.387 4.347 3.960 -0.000 0.000 0.301 44 G C -2.483 172.079 174.900 -0.562 0.000 1.577 44 G CA -0.777 43.730 45.100 -0.988 0.000 0.868 44 G HN 0.322 nan 8.290 nan 0.000 0.599 45 Y N 0.281 120.343 120.300 -0.397 0.000 2.308 45 Y HA 0.483 5.033 4.550 -0.000 0.000 0.329 45 Y C 0.631 176.488 175.900 -0.073 0.000 1.111 45 Y CA -0.421 57.585 58.100 -0.157 0.000 1.179 45 Y CB 2.166 40.551 38.460 -0.124 0.000 1.201 45 Y HN 0.298 nan 8.280 nan 0.000 0.483 46 V N 4.446 124.458 119.914 0.163 0.000 2.275 46 V HA 0.561 4.681 4.120 -0.000 0.000 0.272 46 V C 0.619 176.753 176.094 0.067 0.000 1.028 46 V CA 0.152 62.508 62.300 0.093 0.000 0.810 46 V CB 0.075 31.931 31.823 0.055 0.000 1.043 46 V HN 1.137 nan 8.190 nan 0.000 0.453 47 G N 5.335 114.154 108.800 0.031 0.000 2.527 47 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.262 47 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.262 47 G C 0.264 175.146 174.900 -0.031 0.000 1.153 47 G CA 0.366 45.465 45.100 -0.002 0.000 0.954 47 G HN 0.867 nan 8.290 nan 0.000 0.552 48 D N 0.718 121.101 120.400 -0.028 0.000 2.424 48 D HA 0.250 4.890 4.640 -0.000 0.000 0.220 48 D C 0.616 176.967 176.300 0.085 0.000 1.150 48 D CA 0.327 54.279 54.000 -0.080 0.000 0.831 48 D CB 0.299 41.043 40.800 -0.093 0.000 0.981 48 D HN 0.633 nan 8.370 nan 0.000 0.500 49 K N 0.941 121.439 120.400 0.164 0.000 2.159 49 K HA 0.277 4.597 4.320 -0.000 0.000 0.266 49 K C -0.728 176.010 176.600 0.230 0.000 0.975 49 K CA -0.953 55.432 56.287 0.163 0.000 0.865 49 K CB 1.409 33.943 32.500 0.056 0.000 1.087 49 K HN -0.005 nan 8.250 nan 0.000 0.446 50 L N 5.370 126.639 121.223 0.076 0.000 2.384 50 L HA 0.195 4.535 4.340 -0.000 0.000 0.258 50 L C 0.893 177.653 176.870 -0.182 0.000 1.266 50 L CA 0.456 55.155 54.840 -0.236 0.000 1.162 50 L CB -0.106 41.761 42.059 -0.319 0.000 1.375 50 L HN 0.863 nan 8.230 nan 0.000 0.420 51 A N 3.686 126.416 122.820 -0.151 0.000 1.972 51 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 51 A C 0.571 177.794 177.584 -0.602 0.000 1.169 51 A CA 1.136 52.981 52.037 -0.321 0.000 0.635 51 A CB -0.504 18.320 19.000 -0.293 0.000 0.810 51 A HN 0.499 nan 8.150 nan 0.000 0.446 52 F N 0.230 120.041 119.950 -0.233 0.000 2.427 52 F HA 0.389 4.916 4.527 -0.000 0.000 0.348 52 F C 0.282 175.812 175.800 -0.451 0.000 1.125 52 F CA -1.091 56.730 58.000 -0.299 0.000 0.989 52 F CB 1.373 40.239 39.000 -0.223 0.000 1.165 52 F HN 0.275 nan 8.300 nan 0.000 0.442 53 N N 1.260 119.707 118.700 -0.421 0.000 2.517 53 N HA 0.481 5.221 4.740 -0.000 0.000 0.285 53 N C 0.436 175.419 175.510 -0.878 0.000 1.528 53 N CA 0.039 52.735 53.050 -0.589 0.000 0.892 53 N CB 0.944 39.306 38.487 -0.208 0.000 1.356 53 N HN 0.755 nan 8.380 nan 0.000 0.495 54 G N 0.375 108.456 108.800 -1.198 0.000 2.650 54 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.193 54 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.193 54 G C -2.656 172.031 174.900 -0.355 0.000 2.403 54 G CA -0.553 44.097 45.100 -0.750 0.000 1.493 54 G HN 0.333 nan 8.290 nan 0.000 0.459 55 P HA 0.303 nan 4.420 nan 0.000 0.258 55 P C 0.727 177.924 177.300 -0.173 0.000 1.187 55 P CA 0.040 63.056 63.100 -0.140 0.000 0.767 55 P CB 0.687 32.324 31.700 -0.105 0.000 0.770 56 I N 4.355 124.808 120.570 -0.195 0.000 2.916 56 I HA -0.186 3.984 4.170 -0.000 0.000 0.267 56 I C 2.131 177.900 176.117 -0.581 0.000 1.263 56 I CA 1.545 62.608 61.300 -0.396 0.000 1.471 56 I CB -0.773 36.996 38.000 -0.384 0.000 1.089 56 I HN 0.207 nan 8.210 nan 0.000 0.468 57 K N -0.397 119.858 120.400 -0.241 0.000 2.283 57 K HA -0.141 4.179 4.320 -0.000 0.000 0.202 57 K C 1.613 178.175 176.600 -0.063 0.000 1.048 57 K CA 1.835 58.074 56.287 -0.079 0.000 0.948 57 K CB -1.019 31.508 32.500 0.045 0.000 0.742 57 K HN 0.463 nan 8.250 nan 0.000 0.458 58 D N -0.132 120.221 120.400 -0.078 0.000 2.224 58 D HA -0.049 4.591 4.640 -0.000 0.000 0.205 58 D C 1.761 178.201 176.300 0.234 0.000 0.965 58 D CA 0.795 54.811 54.000 0.027 0.000 0.852 58 D CB 0.096 40.856 40.800 -0.067 0.000 0.947 58 D HN 0.322 nan 8.370 nan 0.000 0.494 59 L N -0.028 121.222 121.223 0.045 0.000 2.095 59 L HA -0.116 4.224 4.340 -0.000 0.000 0.204 59 L C 1.805 178.809 176.870 0.223 0.000 1.080 59 L CA 1.501 56.371 54.840 0.050 0.000 0.759 59 L CB -0.633 41.192 42.059 -0.389 0.000 0.914 59 L HN -0.076 nan 8.230 nan 0.000 0.439 60 Y N -0.115 120.300 120.300 0.193 0.000 2.200 60 Y HA -0.142 4.408 4.550 -0.000 0.000 0.290 60 Y C 2.473 178.509 175.900 0.226 0.000 1.137 60 Y CA 0.943 59.164 58.100 0.201 0.000 1.163 60 Y CB -1.242 37.286 38.460 0.114 0.000 0.988 60 Y HN 0.235 nan 8.280 nan 0.000 0.518 61 D N -1.179 119.418 120.400 0.329 0.000 2.144 61 D HA -0.198 4.442 4.640 -0.000 0.000 0.199 61 D C 1.943 178.398 176.300 0.257 0.000 0.984 61 D CA 1.076 55.217 54.000 0.234 0.000 0.834 61 D CB -0.698 40.200 40.800 0.163 0.000 0.955 61 D HN 0.502 nan 8.370 nan 0.000 0.465 62 W N 0.900 122.302 121.300 0.170 0.000 2.381 62 W HA -0.170 4.490 4.660 0.000 0.000 0.301 62 W C 2.329 178.988 176.519 0.232 0.000 1.205 62 W CA 1.383 58.839 57.345 0.185 0.000 1.285 62 W CB -0.518 29.100 29.460 0.264 0.000 1.133 62 W HN 0.061 nan 8.180 nan 0.000 0.521 63 H N 0.276 119.444 119.070 0.163 0.000 2.491 63 H HA -0.088 4.468 4.556 -0.000 0.000 0.290 63 H C 1.823 177.097 175.328 -0.090 0.000 1.050 63 H CA 2.065 58.087 56.048 -0.045 0.000 1.309 63 H CB -0.417 29.519 29.762 0.289 0.000 1.392 63 H HN 0.061 nan 8.280 nan 0.000 0.554 64 N N -0.809 117.872 118.700 -0.031 0.000 2.250 64 N HA -0.062 4.678 4.740 -0.000 0.000 0.181 64 N C 1.841 177.268 175.510 -0.137 0.000 1.017 64 N CA 1.117 54.117 53.050 -0.083 0.000 0.866 64 N CB 0.014 38.517 38.487 0.027 0.000 0.985 64 N HN 0.245 nan 8.380 nan 0.000 0.429 65 S N 0.654 116.271 115.700 -0.140 0.000 2.362 65 S HA -0.023 4.447 4.470 -0.000 0.000 0.221 65 S C 1.663 176.137 174.600 -0.210 0.000 1.032 65 S CA 0.467 58.588 58.200 -0.133 0.000 0.973 65 S CB -0.221 62.937 63.200 -0.071 0.000 0.849 65 S HN 0.431 nan 8.310 nan 0.000 0.465 66 N N 0.976 119.432 118.700 -0.408 0.000 2.244 66 N HA -0.017 4.723 4.740 -0.000 0.000 0.183 66 N C 0.787 176.132 175.510 -0.275 0.000 1.016 66 N CA 0.907 53.725 53.050 -0.387 0.000 0.866 66 N CB 0.035 38.051 38.487 -0.785 0.000 0.980 66 N HN 0.422 nan 8.380 nan 0.000 0.430 67 G N 0.493 109.075 108.800 -0.363 0.000 2.756 67 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.678 67 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.678 67 G C -2.871 171.815 174.900 -0.357 0.000 1.349 67 G CA -0.859 44.051 45.100 -0.317 0.000 0.847 67 G HN 0.172 nan 8.290 nan 0.000 0.548 68 P HA 0.448 nan 4.420 nan 0.000 0.268 68 P C 0.081 177.312 177.300 -0.114 0.000 1.204 68 P CA 0.776 63.764 63.100 -0.186 0.000 0.768 68 P CB 0.967 32.592 31.700 -0.126 0.000 0.842 69 A N 2.873 125.608 122.820 -0.141 0.000 2.923 69 A HA 0.417 4.737 4.320 -0.000 0.000 0.306 69 A C 1.686 179.186 177.584 -0.140 0.000 1.542 69 A CA -0.143 51.808 52.037 -0.142 0.000 1.225 69 A CB -0.944 17.857 19.000 -0.332 0.000 1.147 69 A HN 0.470 nan 8.150 nan 0.000 0.542 70 K N 1.388 121.735 120.400 -0.089 0.000 2.211 70 K HA -0.192 4.128 4.320 -0.000 0.000 0.204 70 K C 1.002 177.562 176.600 -0.066 0.000 1.047 70 K CA 2.243 58.484 56.287 -0.076 0.000 0.935 70 K CB -0.913 31.553 32.500 -0.056 0.000 0.728 70 K HN 0.846 nan 8.250 nan 0.000 0.452 71 N N -0.564 118.104 118.700 -0.053 0.000 2.236 71 N HA 0.157 4.897 4.740 -0.000 0.000 0.196 71 N C 0.004 175.499 175.510 -0.026 0.000 1.114 71 N CA -0.185 52.845 53.050 -0.034 0.000 0.859 71 N CB 1.019 39.494 38.487 -0.020 0.000 0.982 71 N HN 0.226 nan 8.380 nan 0.000 0.493 72 V N 1.421 121.303 119.914 -0.054 0.000 2.872 72 V HA -0.011 4.109 4.120 -0.000 0.000 0.307 72 V C -0.538 175.542 176.094 -0.022 0.000 1.072 72 V CA 0.402 62.682 62.300 -0.033 0.000 1.148 72 V CB 1.101 32.820 31.823 -0.173 0.000 0.954 72 V HN 0.222 nan 8.190 nan 0.000 0.490 73 Q N 4.569 124.388 119.800 0.031 0.000 2.320 73 Q HA 0.463 4.803 4.340 -0.000 0.000 0.268 73 Q C -1.038 175.002 176.000 0.068 0.000 1.023 73 Q CA -0.187 55.635 55.803 0.030 0.000 0.744 73 Q CB 1.942 30.699 28.738 0.032 0.000 1.246 73 Q HN 0.780 nan 8.270 nan 0.000 0.462 74 S N 2.632 118.362 115.700 0.050 0.000 2.482 74 S HA 0.680 5.150 4.470 -0.000 0.000 0.303 74 S C -0.472 174.176 174.600 0.079 0.000 1.091 74 S CA -0.856 57.401 58.200 0.096 0.000 1.057 74 S CB 1.420 64.669 63.200 0.080 0.000 1.031 74 S HN 0.286 nan 8.310 nan 0.000 0.485 75 R N 1.790 122.353 120.500 0.105 0.000 2.574 75 R HA 0.470 4.810 4.340 -0.000 0.000 0.288 75 R C -0.914 175.442 176.300 0.093 0.000 1.004 75 R CA -0.539 55.608 56.100 0.077 0.000 0.895 75 R CB 1.286 31.624 30.300 0.063 0.000 1.191 75 R HN 0.598 nan 8.270 nan 0.000 0.444 76 I N 1.793 122.399 120.570 0.061 0.000 2.529 76 I HA 0.063 4.233 4.170 -0.000 0.000 0.284 76 I C 1.491 177.631 176.117 0.038 0.000 1.082 76 I CA 0.373 61.702 61.300 0.049 0.000 1.406 76 I CB 1.092 39.093 38.000 0.001 0.000 1.405 76 I HN 0.737 nan 8.210 nan 0.000 0.548 77 T N 0.141 114.720 114.554 0.042 0.000 3.016 77 T HA 0.236 4.586 4.350 -0.000 0.000 0.271 77 T C 0.135 174.848 174.700 0.021 0.000 0.968 77 T CA -0.324 61.798 62.100 0.037 0.000 0.891 77 T CB 0.039 68.943 68.868 0.060 0.000 1.149 77 T HN 0.525 nan 8.240 nan 0.000 0.524 78 N N 0.276 118.971 118.700 -0.007 0.000 2.521 78 N HA 0.447 5.187 4.740 -0.000 0.000 0.269 78 N C -2.164 173.290 175.510 -0.094 0.000 1.079 78 N CA -0.576 52.458 53.050 -0.026 0.000 0.980 78 N CB 1.583 40.079 38.487 0.016 0.000 1.667 78 N HN 0.307 nan 8.380 nan 0.000 0.498 79 I N 1.730 122.252 120.570 -0.081 0.000 2.476 79 I HA 0.248 4.418 4.170 -0.000 0.000 0.281 79 I C -0.973 175.098 176.117 -0.076 0.000 1.040 79 I CA -0.650 60.574 61.300 -0.126 0.000 1.094 79 I CB 1.680 39.590 38.000 -0.151 0.000 1.219 79 I HN 0.399 nan 8.210 nan 0.000 0.450 80 D N 7.897 128.272 120.400 -0.042 0.000 2.454 80 D HA 0.500 5.140 4.640 -0.000 0.000 0.225 80 D C -0.597 175.700 176.300 -0.005 0.000 1.081 80 D CA -0.125 53.886 54.000 0.018 0.000 0.864 80 D CB 0.849 41.716 40.800 0.112 0.000 1.040 80 D HN 0.298 nan 8.370 nan 0.000 0.517 81 I N 2.714 123.269 120.570 -0.024 0.000 2.412 81 I HA 0.435 4.604 4.170 -0.000 0.000 0.296 81 I C -0.395 175.763 176.117 0.068 0.000 0.987 81 I CA -1.256 60.039 61.300 -0.009 0.000 1.180 81 I CB 2.139 40.108 38.000 -0.050 0.000 1.340 81 I HN 0.075 nan 8.210 nan 0.000 0.455 82 V N 6.435 126.426 119.914 0.128 0.000 2.501 82 V HA 0.600 4.720 4.120 -0.000 0.000 0.277 82 V C 0.491 176.679 176.094 0.156 0.000 1.004 82 V CA 0.711 63.082 62.300 0.119 0.000 0.862 82 V CB 0.369 32.243 31.823 0.084 0.000 1.035 82 V HN 1.127 nan 8.190 nan 0.000 0.448 83 G N 5.632 114.525 108.800 0.156 0.000 2.815 83 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.326 83 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.326 83 G C 1.051 176.043 174.900 0.153 0.000 1.191 83 G CA 1.409 46.586 45.100 0.128 0.000 0.965 83 G HN 1.845 nan 8.290 nan 0.000 0.564 84 T N -0.741 113.860 114.554 0.079 0.000 3.040 84 T HA 0.547 4.897 4.350 -0.000 0.000 0.250 84 T C 0.842 175.565 174.700 0.038 0.000 1.058 84 T CA 1.243 63.301 62.100 -0.070 0.000 0.988 84 T CB 0.067 68.883 68.868 -0.086 0.000 0.993 84 T HN 1.953 nan 8.240 nan 0.000 0.519 85 V N -2.400 117.691 119.914 0.295 0.000 3.141 85 V HA 1.039 5.159 4.120 -0.000 0.000 0.312 85 V C -0.850 175.490 176.094 0.411 0.000 1.157 85 V CA -1.232 61.300 62.300 0.387 0.000 1.041 85 V CB 1.323 33.261 31.823 0.192 0.000 1.071 85 V HN 0.554 nan 8.190 nan 0.000 0.441 86 A N 0.490 123.468 122.820 0.264 0.000 2.586 86 A HA 0.809 5.129 4.320 -0.000 0.000 0.291 86 A C -1.601 176.051 177.584 0.113 0.000 1.062 86 A CA -0.339 51.740 52.037 0.070 0.000 0.666 86 A CB 1.426 20.259 19.000 -0.280 0.000 1.281 86 A HN 1.988 nan 8.150 nan 0.000 0.421 87 H N 0.184 119.248 119.070 -0.011 0.000 2.622 87 H HA 0.866 5.422 4.556 -0.000 0.000 0.363 87 H C -0.517 174.819 175.328 0.013 0.000 1.151 87 H CA 0.143 56.206 56.048 0.025 0.000 1.184 87 H CB 1.769 31.548 29.762 0.028 0.000 1.643 87 H HN 1.333 nan 8.280 nan 0.000 0.531 88 A N 4.542 126.980 122.820 -0.637 0.000 2.539 88 A HA 0.669 4.989 4.320 -0.000 0.000 0.296 88 A C -1.170 176.184 177.584 -0.383 0.000 1.073 88 A CA -0.906 50.863 52.037 -0.446 0.000 0.700 88 A CB 1.590 20.493 19.000 -0.161 0.000 1.296 88 A HN 0.789 nan 8.150 nan 0.000 0.405 89 R N 0.923 121.326 120.500 -0.161 0.000 2.686 89 R HA 0.740 5.080 4.340 -0.000 0.000 0.286 89 R C -1.977 174.421 176.300 0.164 0.000 0.969 89 R CA -0.363 55.762 56.100 0.041 0.000 0.898 89 R CB 1.994 32.327 30.300 0.056 0.000 1.183 89 R HN 0.551 nan 8.270 nan 0.000 0.456 90 V N 3.430 123.502 119.914 0.263 0.000 2.709 90 V HA 0.391 4.511 4.120 -0.000 0.000 0.308 90 V C -0.888 175.374 176.094 0.280 0.000 1.062 90 V CA -0.897 61.585 62.300 0.303 0.000 0.901 90 V CB 2.067 34.188 31.823 0.497 0.000 1.003 90 V HN 0.755 nan 8.190 nan 0.000 0.425 91 E N 2.943 123.284 120.200 0.234 0.000 2.158 91 E HA 0.747 5.097 4.350 -0.000 0.000 0.271 91 E C -0.448 176.304 176.600 0.253 0.000 0.911 91 E CA -0.420 56.118 56.400 0.229 0.000 0.767 91 E CB 2.457 32.245 29.700 0.147 0.000 1.120 91 E HN 0.789 nan 8.360 nan 0.000 0.405 92 A N 3.189 126.209 122.820 0.334 0.000 2.350 92 A HA 0.618 4.938 4.320 -0.000 0.000 0.324 92 A C -0.436 177.322 177.584 0.290 0.000 1.118 92 A CA -0.626 51.635 52.037 0.373 0.000 0.783 92 A CB 1.238 20.636 19.000 0.663 0.000 1.236 92 A HN 0.570 nan 8.150 nan 0.000 0.457 93 E N 1.051 121.379 120.200 0.213 0.000 2.293 93 E HA 0.344 4.694 4.350 -0.000 0.000 0.270 93 E C -0.738 175.952 176.600 0.150 0.000 0.879 93 E CA -0.955 55.529 56.400 0.140 0.000 0.756 93 E CB 1.427 31.167 29.700 0.068 0.000 1.208 93 E HN 0.705 nan 8.360 nan 0.000 0.428 94 N N 2.084 120.860 118.700 0.127 0.000 2.740 94 N HA -0.175 4.565 4.740 -0.000 0.000 0.248 94 N C -1.283 174.347 175.510 0.200 0.000 1.062 94 N CA 0.277 53.389 53.050 0.102 0.000 0.704 94 N CB -0.560 37.955 38.487 0.046 0.000 0.968 94 N HN 0.587 nan 8.380 nan 0.000 0.547 95 W N 2.328 123.713 121.300 0.143 0.000 2.351 95 W HA 0.289 4.949 4.660 -0.000 0.000 0.421 95 W C 0.436 177.080 176.519 0.208 0.000 1.000 95 W CA 1.272 58.785 57.345 0.280 0.000 1.610 95 W CB -1.422 28.399 29.460 0.602 0.000 1.700 95 W HN 0.459 nan 8.180 nan 0.000 0.351 96 T N 1.639 116.389 114.554 0.327 0.000 3.720 96 T HA -0.385 3.965 4.350 -0.000 0.000 0.381 96 T C 0.690 175.161 174.700 -0.382 0.000 0.763 96 T CA 1.146 63.261 62.100 0.024 0.000 1.957 96 T CB -2.120 66.821 68.868 0.122 0.000 1.767 96 T HN 0.730 nan 8.240 nan 0.000 0.743 97 N N -1.407 117.168 118.700 -0.210 0.000 2.909 97 N HA -0.143 4.597 4.740 -0.000 0.000 0.242 97 N C -0.595 174.764 175.510 -0.251 0.000 0.975 97 N CA 1.650 54.546 53.050 -0.257 0.000 0.921 97 N CB -1.520 36.778 38.487 -0.314 0.000 1.112 97 N HN 0.765 nan 8.380 nan 0.000 0.581 98 F N 1.006 120.977 119.950 0.035 0.000 2.425 98 F HA 0.488 5.015 4.527 0.000 0.000 0.331 98 F C 0.967 176.585 175.800 -0.303 0.000 1.085 98 F CA -0.791 57.071 58.000 -0.230 0.000 1.028 98 F CB 1.352 40.072 39.000 -0.468 0.000 1.177 98 F HN -0.161 nan 8.300 nan 0.000 0.487 99 K N 3.026 123.312 120.400 -0.189 0.000 2.307 99 K HA 0.544 4.864 4.320 -0.000 0.000 0.263 99 K C -1.888 174.594 176.600 -0.198 0.000 0.973 99 K CA -0.332 55.876 56.287 -0.132 0.000 0.846 99 K CB 0.646 33.094 32.500 -0.086 0.000 1.100 99 K HN 0.431 nan 8.250 nan 0.000 0.438 100 F N 0.864 120.962 119.950 0.247 0.000 2.532 100 F HA 0.340 4.867 4.527 -0.000 0.000 0.321 100 F C 0.116 176.100 175.800 0.308 0.000 1.089 100 F CA -0.669 57.486 58.000 0.258 0.000 0.926 100 F CB 2.374 41.433 39.000 0.098 0.000 1.168 100 F HN 0.273 nan 8.300 nan 0.000 0.459 101 S N 1.990 118.045 115.700 0.592 0.000 2.474 101 S HA 0.395 4.865 4.470 -0.000 0.000 0.321 101 S C -1.236 173.539 174.600 0.291 0.000 1.080 101 S CA -0.721 57.734 58.200 0.426 0.000 1.106 101 S CB 0.643 64.114 63.200 0.451 0.000 0.984 101 S HN 0.363 nan 8.310 nan 0.000 0.464 102 D N 2.704 123.206 120.400 0.169 0.000 2.256 102 D HA 0.462 5.102 4.640 -0.000 0.000 0.240 102 D C -0.594 175.538 176.300 -0.280 0.000 1.062 102 D CA -0.232 53.696 54.000 -0.120 0.000 0.832 102 D CB 1.314 42.020 40.800 -0.157 0.000 1.135 102 D HN 0.338 nan 8.370 nan 0.000 0.484 103 L N 2.644 123.638 121.223 -0.382 0.000 2.322 103 L HA 0.534 4.874 4.340 -0.000 0.000 0.281 103 L C -0.702 175.916 176.870 -0.420 0.000 1.014 103 L CA -0.817 53.903 54.840 -0.200 0.000 0.815 103 L CB 0.996 43.085 42.059 0.051 0.000 1.247 103 L HN 0.174 nan 8.230 nan 0.000 0.421 104 F N 2.748 122.748 119.950 0.082 0.000 2.577 104 F HA 0.631 5.158 4.527 -0.000 0.000 0.318 104 F C -0.247 175.626 175.800 0.122 0.000 1.065 104 F CA -0.653 57.373 58.000 0.042 0.000 0.929 104 F CB 1.863 40.815 39.000 -0.079 0.000 1.237 104 F HN 0.135 nan 8.300 nan 0.000 0.468 105 L N 3.586 124.989 121.223 0.300 0.000 2.341 105 L HA 0.648 4.988 4.340 -0.000 0.000 0.278 105 L C -1.294 175.696 176.870 0.201 0.000 1.005 105 L CA -0.841 54.134 54.840 0.226 0.000 0.818 105 L CB 1.890 44.049 42.059 0.167 0.000 1.259 105 L HN 0.427 nan 8.230 nan 0.000 0.418 106 L N 3.543 124.881 121.223 0.191 0.000 2.354 106 L HA 0.599 4.939 4.340 -0.000 0.000 0.269 106 L C -0.773 176.335 176.870 0.396 0.000 1.005 106 L CA -0.342 54.645 54.840 0.245 0.000 0.819 106 L CB 2.121 44.280 42.059 0.166 0.000 1.311 106 L HN 0.340 nan 8.230 nan 0.000 0.423 107 L N 2.034 123.457 121.223 0.334 0.000 2.346 107 L HA 0.498 4.838 4.340 -0.000 0.000 0.274 107 L C -0.181 176.662 176.870 -0.045 0.000 1.007 107 L CA -0.366 54.574 54.840 0.166 0.000 0.818 107 L CB 1.459 43.545 42.059 0.045 0.000 1.284 107 L HN 0.522 nan 8.230 nan 0.000 0.424 108 K N 4.614 124.660 120.400 -0.590 0.000 2.142 108 K HA 0.259 4.579 4.320 -0.000 0.000 0.250 108 K C -0.925 175.418 176.600 -0.429 0.000 1.148 108 K CA -0.579 55.110 56.287 -0.997 0.000 1.040 108 K CB 0.061 31.653 32.500 -1.513 0.000 1.569 108 K HN 0.558 nan 8.250 nan 0.000 0.361 109 L N 5.212 126.303 121.223 -0.219 0.000 2.342 109 L HA 0.104 4.444 4.340 -0.000 0.000 0.285 109 L C -0.708 176.102 176.870 -0.099 0.000 1.095 109 L CA 0.692 55.479 54.840 -0.089 0.000 0.843 109 L CB 0.109 42.193 42.059 0.041 0.000 1.201 109 L HN 0.641 nan 8.230 nan 0.000 0.445 110 D N 4.458 124.796 120.400 -0.104 0.000 2.699 110 D HA -0.199 4.441 4.640 -0.000 0.000 0.239 110 D C 1.127 177.360 176.300 -0.112 0.000 1.136 110 D CA 1.256 55.205 54.000 -0.085 0.000 0.668 110 D CB -1.229 39.543 40.800 -0.046 0.000 1.060 110 D HN 1.131 nan 8.370 nan 0.000 0.429 111 G N -1.587 107.105 108.800 -0.180 0.000 2.245 111 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.264 111 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.264 111 G C 0.445 175.219 174.900 -0.211 0.000 0.985 111 G CA 1.319 46.305 45.100 -0.190 0.000 0.625 111 G HN 1.121 nan 8.290 nan 0.000 0.536 112 K N -0.308 119.980 120.400 -0.188 0.000 2.307 112 K HA 0.592 4.912 4.320 -0.000 0.000 0.263 112 K C -0.185 176.343 176.600 -0.120 0.000 0.973 112 K CA -0.574 55.649 56.287 -0.107 0.000 0.846 112 K CB 0.541 33.024 32.500 -0.029 0.000 1.100 112 K HN 0.464 nan 8.250 nan 0.000 0.438 113 W N 1.179 122.471 121.300 -0.013 0.000 2.181 113 W HA 0.448 5.108 4.660 0.000 0.000 0.335 113 W C 1.033 177.533 176.519 -0.032 0.000 1.310 113 W CA 0.746 58.078 57.345 -0.022 0.000 1.226 113 W CB 1.433 30.868 29.460 -0.042 0.000 1.155 113 W HN 0.627 nan 8.180 nan 0.000 0.565 114 T N 3.914 118.626 114.554 0.264 0.000 2.982 114 T HA 0.426 4.776 4.350 -0.000 0.000 0.321 114 T C -0.881 173.891 174.700 0.120 0.000 1.229 114 T CA -0.813 61.367 62.100 0.134 0.000 1.044 114 T CB 0.482 69.438 68.868 0.147 0.000 1.184 114 T HN 0.233 nan 8.240 nan 0.000 0.477 115 I N 5.025 125.582 120.570 -0.022 0.000 2.452 115 I HA 0.177 4.347 4.170 -0.000 0.000 0.287 115 I C 1.690 177.942 176.117 0.224 0.000 1.079 115 I CA -0.202 61.099 61.300 0.002 0.000 1.387 115 I CB 1.302 39.100 38.000 -0.336 0.000 1.404 115 I HN 0.574 nan 8.210 nan 0.000 0.522 116 V N 1.827 121.873 119.914 0.221 0.000 3.085 116 V HA 0.275 4.395 4.120 -0.000 0.000 0.245 116 V C 0.543 176.772 176.094 0.224 0.000 1.114 116 V CA 0.295 62.717 62.300 0.203 0.000 1.108 116 V CB -0.587 31.271 31.823 0.058 0.000 0.798 116 V HN 0.791 nan 8.190 nan 0.000 0.471 117 N N 0.393 119.235 118.700 0.237 0.000 2.229 117 N HA 0.639 5.379 4.740 -0.000 0.000 0.298 117 N C -1.293 174.364 175.510 0.244 0.000 1.114 117 N CA -0.688 52.491 53.050 0.214 0.000 0.776 117 N CB 2.467 41.044 38.487 0.150 0.000 1.501 117 N HN 0.246 nan 8.380 nan 0.000 0.474 118 K N 1.570 122.070 120.400 0.166 0.000 2.535 118 K HA 0.541 4.861 4.320 -0.000 0.000 0.251 118 K C -1.678 174.912 176.600 -0.016 0.000 0.942 118 K CA -0.626 55.673 56.287 0.020 0.000 0.798 118 K CB 1.703 34.248 32.500 0.075 0.000 1.267 118 K HN 0.417 nan 8.250 nan 0.000 0.434 119 V N 0.478 120.331 119.914 -0.103 0.000 3.040 119 V HA 0.862 4.982 4.120 -0.000 0.000 0.312 119 V C -1.024 175.035 176.094 -0.058 0.000 1.115 119 V CA -0.884 61.374 62.300 -0.070 0.000 0.998 119 V CB 1.379 33.161 31.823 -0.068 0.000 1.042 119 V HN 0.761 nan 8.190 nan 0.000 0.433 120 F N 0.139 119.998 119.950 -0.152 0.000 2.645 120 F HA 0.859 5.386 4.527 -0.000 0.000 0.310 120 F C -1.107 174.713 175.800 0.034 0.000 1.102 120 F CA -0.987 56.949 58.000 -0.107 0.000 0.952 120 F CB 1.629 40.476 39.000 -0.255 0.000 1.326 120 F HN 0.916 nan 8.300 nan 0.000 0.456 121 H N 2.601 121.794 119.070 0.204 0.000 2.589 121 H HA 0.612 5.168 4.556 -0.000 0.000 0.335 121 H C -1.704 173.814 175.328 0.316 0.000 1.019 121 H CA -0.931 55.175 56.048 0.097 0.000 1.213 121 H CB 1.673 31.392 29.762 -0.072 0.000 1.472 121 H HN 0.943 nan 8.280 nan 0.000 0.508 122 L N 6.275 127.379 121.223 -0.198 0.000 2.313 122 L HA 0.217 4.557 4.340 -0.000 0.000 0.282 122 L C -0.488 176.068 176.870 -0.524 0.000 1.092 122 L CA 0.046 54.775 54.840 -0.184 0.000 0.831 122 L CB 0.047 42.059 42.059 -0.078 0.000 1.159 122 L HN 0.743 nan 8.230 nan 0.000 0.442 123 H N 3.898 122.850 119.070 -0.196 0.000 2.562 123 H HA 0.417 4.973 4.556 -0.000 0.000 0.352 123 H C 0.121 175.439 175.328 -0.017 0.000 1.125 123 H CA -0.108 55.935 56.048 -0.008 0.000 1.379 123 H CB 1.340 31.154 29.762 0.088 0.000 1.464 123 H HN 0.886 nan 8.280 nan 0.000 0.563 124 A N 0.000 122.902 122.820 0.137 0.000 2.254 124 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 124 A CA 0.000 52.089 52.037 0.086 0.000 0.836 124 A CB 0.000 19.043 19.000 0.072 0.000 0.831 124 A HN 0.000 nan 8.150 nan 0.000 0.486