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 1yoz_1_B DATA FIRST_RESID 9 DATA SEQUENCE GHMLYINSFL DRMGEIIRGE KSVEEADKLL DQKNIFEMFR SDCEEILNLY DATA SEQUENCE KSGKAEKEEV QRNFYLLKTY VVSQLSIHFE RLKEFAESKG FKIEKKLDPE DATA SEQUENCE VINEIALYID RVEKEV 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 9 G C 0.000 174.802 174.900 -0.163 0.000 0.946 9 G CA 0.000 44.882 45.100 -0.364 0.000 0.502 10 H N 0.025 119.100 119.070 0.008 0.000 2.479 10 H HA 0.674 5.230 4.556 0.001 0.000 0.335 10 H C 0.526 175.865 175.328 0.019 0.000 1.142 10 H CA -0.079 55.977 56.048 0.014 0.000 1.234 10 H CB 1.822 31.591 29.762 0.013 0.000 1.503 10 H HN 0.338 nan 8.280 nan 0.000 0.510 11 M N 1.133 120.831 119.600 0.164 0.000 2.379 11 M HA 0.086 4.566 4.480 0.001 0.000 0.268 11 M C -0.075 176.285 176.300 0.101 0.000 1.185 11 M CA -0.061 55.300 55.300 0.101 0.000 1.121 11 M CB 0.938 33.580 32.600 0.070 0.000 1.608 11 M HN 0.157 nan 8.290 nan 0.000 0.569 12 L N 1.041 122.322 121.223 0.096 0.000 2.331 12 L HA 0.227 4.568 4.340 0.001 0.000 0.278 12 L C -1.241 175.717 176.870 0.147 0.000 1.106 12 L CA 0.225 55.111 54.840 0.078 0.000 0.824 12 L CB 0.273 42.349 42.059 0.028 0.000 1.142 12 L HN 0.260 nan 8.230 nan 0.000 0.443 13 Y N 5.938 126.217 120.300 -0.035 0.000 2.389 13 Y HA 0.423 4.974 4.550 0.002 0.000 0.333 13 Y C -0.924 174.941 175.900 -0.059 0.000 1.168 13 Y CA -0.864 57.211 58.100 -0.042 0.000 1.383 13 Y CB 0.475 38.929 38.460 -0.010 0.000 1.146 13 Y HN 0.532 nan 8.280 nan 0.000 0.503 14 I N 5.232 125.666 120.570 -0.227 0.000 2.496 14 I HA 0.150 4.321 4.170 0.001 0.000 0.285 14 I C -0.190 175.598 176.117 -0.549 0.000 1.080 14 I CA 0.318 61.422 61.300 -0.326 0.000 1.404 14 I CB 0.656 38.544 38.000 -0.188 0.000 1.403 14 I HN 0.594 nan 8.210 nan 0.000 0.539 15 N N 4.003 122.357 118.700 -0.577 0.000 2.875 15 N HA 0.113 4.853 4.740 0.001 0.000 0.253 15 N C -0.120 175.127 175.510 -0.438 0.000 1.296 15 N CA -0.162 52.545 53.050 -0.571 0.000 0.816 15 N CB 1.374 39.350 38.487 -0.851 0.000 1.504 15 N HN 0.422 nan 8.380 nan 0.000 0.582 16 S N 1.607 117.078 115.700 -0.381 0.000 2.383 16 S HA -0.047 4.423 4.470 0.001 0.000 0.227 16 S C 1.434 175.870 174.600 -0.273 0.000 1.026 16 S CA 0.579 58.603 58.200 -0.293 0.000 0.981 16 S CB -0.217 62.835 63.200 -0.247 0.000 0.818 16 S HN 0.608 nan 8.310 nan 0.000 0.472 17 F N 2.185 121.852 119.950 -0.471 0.000 2.102 17 F HA -0.073 4.455 4.527 0.000 0.000 0.298 17 F C 1.937 177.632 175.800 -0.175 0.000 1.105 17 F CA 1.004 58.834 58.000 -0.283 0.000 1.239 17 F CB -0.452 38.422 39.000 -0.210 0.000 0.991 17 F HN 0.140 nan 8.300 nan 0.000 0.474 18 L N 0.681 121.827 121.223 -0.128 0.000 2.012 18 L HA -0.243 4.098 4.340 0.001 0.000 0.210 18 L C 1.975 178.694 176.870 -0.252 0.000 1.073 18 L CA 2.194 56.937 54.840 -0.162 0.000 0.748 18 L CB -1.058 40.853 42.059 -0.246 0.000 0.891 18 L HN 0.103 nan 8.230 nan 0.000 0.431 19 D N -0.668 119.574 120.400 -0.263 0.000 2.097 19 D HA -0.156 4.485 4.640 0.001 0.000 0.197 19 D C 2.346 178.490 176.300 -0.260 0.000 0.984 19 D CA 1.236 55.098 54.000 -0.231 0.000 0.826 19 D CB -0.083 40.595 40.800 -0.203 0.000 0.973 19 D HN 0.343 nan 8.370 nan 0.000 0.460 20 R N 0.283 120.601 120.500 -0.304 0.000 2.081 20 R HA -0.075 4.265 4.340 0.001 0.000 0.235 20 R C 2.407 178.476 176.300 -0.385 0.000 1.131 20 R CA 1.062 56.974 56.100 -0.314 0.000 0.960 20 R CB -0.316 29.796 30.300 -0.313 0.000 0.856 20 R HN 0.208 nan 8.270 nan 0.000 0.436 21 M N 0.068 119.350 119.600 -0.531 0.000 2.073 21 M HA -0.151 4.330 4.480 0.001 0.000 0.258 21 M C 2.044 178.103 176.300 -0.401 0.000 1.070 21 M CA 2.390 57.381 55.300 -0.515 0.000 1.103 21 M CB -0.479 31.786 32.600 -0.557 0.000 1.321 21 M HN 0.261 nan 8.290 nan 0.000 0.405 22 G N -0.258 108.340 108.800 -0.337 0.000 2.422 22 G HA2 -0.222 3.739 3.960 0.001 0.000 0.218 22 G HA3 -0.222 3.739 3.960 0.001 0.000 0.218 22 G C 1.244 175.991 174.900 -0.254 0.000 1.146 22 G CA 1.063 45.997 45.100 -0.276 0.000 0.769 22 G HN 0.657 nan 8.290 nan 0.000 0.547 23 E N -0.062 119.996 120.200 -0.236 0.000 2.077 23 E HA -0.085 4.265 4.350 0.001 0.000 0.193 23 E C 2.485 178.956 176.600 -0.215 0.000 0.989 23 E CA 0.728 57.011 56.400 -0.196 0.000 0.800 23 E CB -0.143 29.453 29.700 -0.173 0.000 0.746 23 E HN 0.512 nan 8.360 nan 0.000 0.452 24 I N 0.893 121.299 120.570 -0.274 0.000 2.142 24 I HA -0.282 3.888 4.170 0.001 0.000 0.240 24 I C 2.343 178.173 176.117 -0.478 0.000 1.078 24 I CA 1.055 62.179 61.300 -0.292 0.000 1.343 24 I CB -0.230 37.598 38.000 -0.287 0.000 1.046 24 I HN 0.105 nan 8.210 nan 0.000 0.405 25 I N 0.363 120.492 120.570 -0.734 0.000 2.194 25 I HA -0.324 3.847 4.170 0.001 0.000 0.246 25 I C 2.590 178.471 176.117 -0.395 0.000 1.093 25 I CA 1.564 62.275 61.300 -0.982 0.000 1.355 25 I CB -0.400 37.198 38.000 -0.671 0.000 1.046 25 I HN 0.184 nan 8.210 nan 0.000 0.413 26 R N 0.365 120.721 120.500 -0.239 0.000 2.235 26 R HA -0.006 4.335 4.340 0.001 0.000 0.213 26 R C 1.468 177.738 176.300 -0.050 0.000 1.059 26 R CA 0.798 56.832 56.100 -0.110 0.000 0.997 26 R CB -0.037 30.202 30.300 -0.102 0.000 0.884 26 R HN 0.573 nan 8.270 nan 0.000 0.462 27 G N 0.651 109.421 108.800 -0.051 0.000 2.141 27 G HA2 -0.276 3.685 3.960 0.001 0.000 0.231 27 G HA3 -0.276 3.685 3.960 0.001 0.000 0.231 27 G C 0.513 175.396 174.900 -0.028 0.000 0.984 27 G CA 0.361 45.461 45.100 -0.001 0.000 0.660 27 G HN 0.422 nan 8.290 nan 0.000 0.525 28 E N -0.402 119.763 120.200 -0.059 0.000 2.152 28 E HA 0.013 4.364 4.350 0.001 0.000 0.192 28 E C 0.938 177.500 176.600 -0.063 0.000 0.983 28 E CA 0.690 57.054 56.400 -0.059 0.000 0.818 28 E CB 0.075 29.731 29.700 -0.073 0.000 0.758 28 E HN 0.303 nan 8.360 nan 0.000 0.467 29 K N 0.833 121.185 120.400 -0.079 0.000 2.259 29 K HA 0.274 4.595 4.320 0.001 0.000 0.249 29 K C -0.341 176.221 176.600 -0.064 0.000 0.942 29 K CA -0.540 55.699 56.287 -0.079 0.000 0.816 29 K CB 1.985 34.420 32.500 -0.108 0.000 1.155 29 K HN -0.129 nan 8.250 nan 0.000 0.428 30 S N 0.337 116.002 115.700 -0.058 0.000 2.566 30 S HA -0.033 4.437 4.470 0.001 0.000 0.280 30 S C 1.341 175.886 174.600 -0.091 0.000 1.343 30 S CA -0.253 57.916 58.200 -0.052 0.000 1.036 30 S CB 0.566 63.736 63.200 -0.049 0.000 0.866 30 S HN 0.397 nan 8.310 nan 0.000 0.526 31 V N 3.963 123.833 119.914 -0.074 0.000 2.759 31 V HA -0.061 4.059 4.120 0.001 0.000 0.256 31 V C 2.245 178.031 176.094 -0.513 0.000 1.080 31 V CA 2.321 64.530 62.300 -0.152 0.000 1.101 31 V CB -0.873 30.932 31.823 -0.029 0.000 0.698 31 V HN 1.033 nan 8.190 nan 0.000 0.477 32 E N -0.303 119.629 120.200 -0.446 0.000 2.284 32 E HA -0.278 4.072 4.350 0.001 0.000 0.200 32 E C 1.951 178.289 176.600 -0.436 0.000 1.008 32 E CA 1.692 57.778 56.400 -0.523 0.000 0.829 32 E CB 0.015 29.657 29.700 -0.097 0.000 0.744 32 E HN 0.730 nan 8.360 nan 0.000 0.491 33 E N -0.958 119.058 120.200 -0.307 0.000 2.442 33 E HA 0.003 4.353 4.350 0.001 0.000 0.195 33 E C 1.807 178.277 176.600 -0.217 0.000 1.030 33 E CA 0.319 56.595 56.400 -0.205 0.000 0.869 33 E CB 0.268 29.877 29.700 -0.151 0.000 0.857 33 E HN 0.231 nan 8.360 nan 0.000 0.505 34 A N 1.774 124.419 122.820 -0.291 0.000 1.877 34 A HA -0.260 4.061 4.320 0.001 0.000 0.216 34 A C 1.881 179.366 177.584 -0.166 0.000 1.186 34 A CA 1.925 53.823 52.037 -0.232 0.000 0.620 34 A CB -0.481 18.389 19.000 -0.218 0.000 0.822 34 A HN 0.167 nan 8.150 nan 0.000 0.443 35 D N -0.532 119.764 120.400 -0.174 0.000 2.133 35 D HA -0.221 4.420 4.640 0.001 0.000 0.195 35 D C 1.972 178.281 176.300 0.015 0.000 0.997 35 D CA 1.880 55.876 54.000 -0.005 0.000 0.840 35 D CB -0.098 40.780 40.800 0.130 0.000 0.947 35 D HN 0.573 nan 8.370 nan 0.000 0.452 36 K N -0.513 119.879 120.400 -0.013 0.000 2.062 36 K HA -0.107 4.213 4.320 0.001 0.000 0.205 36 K C 2.130 178.749 176.600 0.032 0.000 1.051 36 K CA 0.640 56.936 56.287 0.015 0.000 0.941 36 K CB -0.268 32.231 32.500 -0.002 0.000 0.719 36 K HN 0.152 nan 8.250 nan 0.000 0.440 37 L N 1.411 122.628 121.223 -0.009 0.000 2.127 37 L HA -0.073 4.267 4.340 0.001 0.000 0.211 37 L C 1.528 178.503 176.870 0.175 0.000 1.089 37 L CA 1.618 56.475 54.840 0.029 0.000 0.757 37 L CB -0.092 41.897 42.059 -0.117 0.000 0.899 37 L HN 0.231 nan 8.230 nan 0.000 0.434 38 L N -0.721 120.554 121.223 0.087 0.000 2.653 38 L HA 0.127 4.467 4.340 0.001 0.000 0.231 38 L C 0.403 177.412 176.870 0.233 0.000 1.153 38 L CA -0.173 54.716 54.840 0.081 0.000 0.933 38 L CB -0.386 41.505 42.059 -0.280 0.000 1.175 38 L HN 0.184 nan 8.230 nan 0.000 0.473 39 D N 1.695 122.214 120.400 0.198 0.000 2.346 39 D HA -0.043 4.597 4.640 0.001 0.000 0.260 39 D C 1.177 177.616 176.300 0.231 0.000 1.252 39 D CA -0.099 54.019 54.000 0.196 0.000 0.895 39 D CB 1.189 42.069 40.800 0.134 0.000 1.097 39 D HN 0.405 nan 8.370 nan 0.000 0.489 40 Q N 3.616 123.559 119.800 0.239 0.000 2.181 40 Q HA -0.241 4.099 4.340 0.001 0.000 0.205 40 Q C 1.495 177.611 176.000 0.194 0.000 0.980 40 Q CA 0.985 56.911 55.803 0.206 0.000 0.862 40 Q CB -0.023 28.792 28.738 0.129 0.000 0.905 40 Q HN 0.175 nan 8.270 nan 0.000 0.429 41 K N 1.287 121.781 120.400 0.156 0.000 2.057 41 K HA -0.121 4.200 4.320 0.001 0.000 0.207 41 K C 1.637 178.324 176.600 0.144 0.000 1.049 41 K CA 1.793 58.158 56.287 0.131 0.000 0.931 41 K CB -0.122 32.421 32.500 0.072 0.000 0.714 41 K HN 0.274 nan 8.250 nan 0.000 0.440 42 N N 0.455 119.240 118.700 0.142 0.000 2.188 42 N HA -0.086 4.654 4.740 0.001 0.000 0.184 42 N C 1.760 177.380 175.510 0.183 0.000 1.018 42 N CA 1.309 54.439 53.050 0.133 0.000 0.858 42 N CB -0.153 38.405 38.487 0.118 0.000 0.989 42 N HN 0.243 nan 8.380 nan 0.000 0.426 43 I N 0.065 120.779 120.570 0.239 0.000 2.099 43 I HA -0.300 3.871 4.170 0.001 0.000 0.239 43 I C 2.094 178.429 176.117 0.364 0.000 1.066 43 I CA 1.165 62.636 61.300 0.286 0.000 1.324 43 I CB -0.414 37.724 38.000 0.229 0.000 1.037 43 I HN 0.051 nan 8.210 nan 0.000 0.401 44 F N 1.500 121.531 119.950 0.134 0.000 2.091 44 F HA -0.326 4.202 4.527 0.001 0.000 0.299 44 F C 2.758 178.577 175.800 0.031 0.000 1.103 44 F CA 1.843 59.886 58.000 0.073 0.000 1.228 44 F CB -0.052 38.941 39.000 -0.012 0.000 0.984 44 F HN 0.106 nan 8.300 nan 0.000 0.477 45 E N 0.205 120.559 120.200 0.255 0.000 2.153 45 E HA -0.289 4.062 4.350 0.001 0.000 0.194 45 E C 2.263 178.921 176.600 0.097 0.000 0.988 45 E CA 1.249 57.710 56.400 0.101 0.000 0.811 45 E CB -0.157 29.563 29.700 0.033 0.000 0.746 45 E HN 0.504 nan 8.360 nan 0.000 0.466 46 M N -0.399 119.260 119.600 0.098 0.000 2.086 46 M HA -0.161 4.320 4.480 0.001 0.000 0.261 46 M C 1.788 178.044 176.300 -0.073 0.000 1.067 46 M CA 1.578 56.867 55.300 -0.019 0.000 1.116 46 M CB -0.114 32.441 32.600 -0.075 0.000 1.348 46 M HN 0.148 nan 8.290 nan 0.000 0.407 47 F N -0.146 119.846 119.950 0.070 0.000 2.171 47 F HA -0.179 4.348 4.527 0.001 0.000 0.300 47 F C 2.435 178.283 175.800 0.081 0.000 1.090 47 F CA 1.367 59.403 58.000 0.059 0.000 1.293 47 F CB -0.530 38.476 39.000 0.011 0.000 1.013 47 F HN 0.076 nan 8.300 nan 0.000 0.486 48 R N 0.254 120.867 120.500 0.189 0.000 2.083 48 R HA -0.167 4.174 4.340 0.001 0.000 0.237 48 R C 2.435 178.828 176.300 0.155 0.000 1.137 48 R CA 1.869 58.011 56.100 0.069 0.000 0.951 48 R CB -0.857 29.371 30.300 -0.120 0.000 0.851 48 R HN 0.359 nan 8.270 nan 0.000 0.434 49 S N 0.959 116.714 115.700 0.091 0.000 2.382 49 S HA -0.142 4.328 4.470 0.001 0.000 0.228 49 S C 1.351 175.994 174.600 0.071 0.000 1.027 49 S CA 1.366 59.607 58.200 0.069 0.000 0.991 49 S CB -0.242 62.972 63.200 0.023 0.000 0.823 49 S HN 0.187 nan 8.310 nan 0.000 0.469 50 D N 1.432 121.865 120.400 0.055 0.000 2.097 50 D HA -0.044 4.596 4.640 0.001 0.000 0.195 50 D C 2.117 178.498 176.300 0.134 0.000 0.989 50 D CA 1.087 55.111 54.000 0.039 0.000 0.827 50 D CB -0.880 39.910 40.800 -0.016 0.000 0.966 50 D HN 0.425 nan 8.370 nan 0.000 0.456 51 C N 0.739 120.208 119.300 0.282 0.000 2.401 51 C HA -0.139 4.322 4.460 0.001 0.000 0.276 51 C C 2.599 177.791 174.990 0.337 0.000 1.233 51 C CA 0.819 60.108 59.018 0.452 0.000 1.753 51 C CB -0.840 27.231 27.740 0.551 0.000 2.029 51 C HN 0.459 nan 8.230 nan 0.000 0.478 52 E N 0.784 121.132 120.200 0.247 0.000 2.051 52 E HA -0.260 4.090 4.350 0.001 0.000 0.192 52 E C 2.129 178.807 176.600 0.130 0.000 0.991 52 E CA 1.428 57.938 56.400 0.182 0.000 0.799 52 E CB -0.268 29.519 29.700 0.144 0.000 0.748 52 E HN 0.713 nan 8.360 nan 0.000 0.449 53 E N 0.308 120.561 120.200 0.087 0.000 2.058 53 E HA -0.216 4.135 4.350 0.001 0.000 0.194 53 E C 2.139 178.761 176.600 0.036 0.000 0.997 53 E CA 1.555 57.981 56.400 0.043 0.000 0.801 53 E CB -0.132 29.570 29.700 0.003 0.000 0.746 53 E HN 0.365 nan 8.360 nan 0.000 0.450 54 I N 0.734 121.313 120.570 0.015 0.000 2.142 54 I HA -0.303 3.867 4.170 0.001 0.000 0.240 54 I C 2.509 178.657 176.117 0.051 0.000 1.078 54 I CA 0.931 62.187 61.300 -0.073 0.000 1.343 54 I CB -0.253 37.534 38.000 -0.355 0.000 1.046 54 I HN 0.210 nan 8.210 nan 0.000 0.405 55 L N 0.598 121.939 121.223 0.197 0.000 2.043 55 L HA -0.272 4.068 4.340 0.001 0.000 0.212 55 L C 2.281 179.284 176.870 0.221 0.000 1.075 55 L CA 1.431 56.438 54.840 0.279 0.000 0.752 55 L CB -0.666 41.569 42.059 0.293 0.000 0.891 55 L HN 0.364 nan 8.230 nan 0.000 0.432 56 N N -0.212 118.573 118.700 0.142 0.000 2.244 56 N HA -0.125 4.615 4.740 0.001 0.000 0.183 56 N C 1.879 177.434 175.510 0.075 0.000 1.016 56 N CA 0.999 54.106 53.050 0.096 0.000 0.866 56 N CB -0.270 38.257 38.487 0.066 0.000 0.980 56 N HN 0.312 nan 8.380 nan 0.000 0.430 57 L N -0.439 120.830 121.223 0.076 0.000 2.083 57 L HA -0.206 4.134 4.340 0.001 0.000 0.209 57 L C 2.261 179.193 176.870 0.104 0.000 1.083 57 L CA 1.192 56.070 54.840 0.065 0.000 0.752 57 L CB -0.489 41.597 42.059 0.044 0.000 0.899 57 L HN 0.169 nan 8.230 nan 0.000 0.433 58 Y N 1.293 121.607 120.300 0.025 0.000 2.133 58 Y HA -0.211 4.340 4.550 0.001 0.000 0.287 58 Y C 2.466 178.388 175.900 0.037 0.000 1.134 58 Y CA 1.480 59.602 58.100 0.037 0.000 1.133 58 Y CB -0.200 38.299 38.460 0.066 0.000 0.987 58 Y HN -0.053 nan 8.280 nan 0.000 0.502 59 K N -0.092 120.287 120.400 -0.035 0.000 2.362 59 K HA -0.071 4.250 4.320 0.001 0.000 0.200 59 K C 1.668 178.202 176.600 -0.110 0.000 1.046 59 K CA 1.219 57.426 56.287 -0.133 0.000 0.952 59 K CB -0.177 32.335 32.500 0.021 0.000 0.753 59 K HN 0.434 nan 8.250 nan 0.000 0.466 60 S N -1.168 114.494 115.700 -0.063 0.000 2.557 60 S HA 0.198 4.668 4.470 0.001 0.000 0.223 60 S C 1.206 175.773 174.600 -0.054 0.000 0.969 60 S CA 0.047 58.220 58.200 -0.045 0.000 0.927 60 S CB 0.689 63.881 63.200 -0.013 0.000 0.806 60 S HN 0.346 nan 8.310 nan 0.000 0.489 61 G N 1.920 110.668 108.800 -0.088 0.000 2.153 61 G HA2 -0.312 3.648 3.960 0.001 0.000 0.252 61 G HA3 -0.312 3.648 3.960 0.001 0.000 0.252 61 G C 0.672 175.562 174.900 -0.017 0.000 0.994 61 G CA 0.660 45.718 45.100 -0.070 0.000 0.698 61 G HN 0.573 nan 8.290 nan 0.000 0.521 62 K N -0.231 120.170 120.400 0.002 0.000 2.305 62 K HA 0.491 4.812 4.320 0.001 0.000 0.199 62 K C 1.151 177.775 176.600 0.040 0.000 1.047 62 K CA 1.046 57.344 56.287 0.018 0.000 0.976 62 K CB 0.417 32.926 32.500 0.015 0.000 0.765 62 K HN 0.719 nan 8.250 nan 0.000 0.474 63 A N 1.637 124.497 122.820 0.068 0.000 2.393 63 A HA 0.356 4.676 4.320 0.001 0.000 0.306 63 A C -1.095 176.593 177.584 0.173 0.000 1.050 63 A CA -0.891 51.206 52.037 0.099 0.000 0.724 63 A CB 0.965 20.015 19.000 0.084 0.000 1.248 63 A HN 0.082 nan 8.150 nan 0.000 0.424 64 E N 1.091 121.385 120.200 0.156 0.000 2.392 64 E HA 0.155 4.506 4.350 0.001 0.000 0.256 64 E C 1.021 177.754 176.600 0.221 0.000 1.145 64 E CA 0.005 56.525 56.400 0.200 0.000 0.929 64 E CB 0.762 30.545 29.700 0.138 0.000 0.998 64 E HN 0.714 nan 8.360 nan 0.000 0.442 65 K N 1.160 121.698 120.400 0.229 0.000 2.147 65 K HA -0.234 4.087 4.320 0.001 0.000 0.205 65 K C 1.517 178.093 176.600 -0.041 0.000 1.049 65 K CA 1.738 58.021 56.287 -0.006 0.000 0.936 65 K CB 0.078 32.564 32.500 -0.024 0.000 0.722 65 K HN 0.500 nan 8.250 nan 0.000 0.446 66 E N 0.323 120.534 120.200 0.018 0.000 2.216 66 E HA -0.090 4.260 4.350 0.001 0.000 0.192 66 E C 1.807 178.288 176.600 -0.199 0.000 0.988 66 E CA 0.534 56.915 56.400 -0.031 0.000 0.834 66 E CB 0.302 30.066 29.700 0.107 0.000 0.772 66 E HN 0.321 nan 8.360 nan 0.000 0.479 67 E N -0.102 120.057 120.200 -0.069 0.000 2.047 67 E HA -0.145 4.205 4.350 0.001 0.000 0.191 67 E C 2.345 178.868 176.600 -0.129 0.000 0.987 67 E CA 1.487 57.829 56.400 -0.096 0.000 0.799 67 E CB -0.134 29.593 29.700 0.046 0.000 0.752 67 E HN 0.317 nan 8.360 nan 0.000 0.449 68 V N -0.839 119.021 119.914 -0.091 0.000 2.548 68 V HA -0.186 3.934 4.120 0.001 0.000 0.249 68 V C 2.093 178.115 176.094 -0.120 0.000 1.055 68 V CA 1.326 63.525 62.300 -0.169 0.000 1.065 68 V CB -0.658 31.078 31.823 -0.145 0.000 0.681 68 V HN 0.088 nan 8.190 nan 0.000 0.462 69 Q N 0.117 119.900 119.800 -0.028 0.000 2.084 69 Q HA -0.182 4.158 4.340 0.001 0.000 0.202 69 Q C 2.575 178.598 176.000 0.038 0.000 0.978 69 Q CA 1.919 57.761 55.803 0.066 0.000 0.844 69 Q CB -0.364 28.359 28.738 -0.024 0.000 0.898 69 Q HN 0.576 nan 8.270 nan 0.000 0.426 70 R N 1.196 121.615 120.500 -0.136 0.000 2.080 70 R HA -0.172 4.168 4.340 0.001 0.000 0.236 70 R C 1.641 177.961 176.300 0.032 0.000 1.137 70 R CA 1.919 57.949 56.100 -0.116 0.000 0.943 70 R CB -0.626 29.435 30.300 -0.399 0.000 0.846 70 R HN 0.364 nan 8.270 nan 0.000 0.431 71 N N -0.956 117.729 118.700 -0.026 0.000 2.104 71 N HA -0.179 4.562 4.740 0.001 0.000 0.190 71 N C 1.672 177.236 175.510 0.091 0.000 1.024 71 N CA 1.345 54.414 53.050 0.033 0.000 0.853 71 N CB -0.098 38.307 38.487 -0.137 0.000 1.008 71 N HN 0.088 nan 8.380 nan 0.000 0.424 72 F N -0.207 119.821 119.950 0.130 0.000 2.206 72 F HA -0.058 4.469 4.527 0.000 0.000 0.298 72 F C 2.047 177.933 175.800 0.143 0.000 1.090 72 F CA 0.615 58.690 58.000 0.126 0.000 1.323 72 F CB -0.963 38.082 39.000 0.076 0.000 1.028 72 F HN 0.116 nan 8.300 nan 0.000 0.492 73 Y N 0.606 121.029 120.300 0.205 0.000 2.145 73 Y HA -0.220 4.330 4.550 0.000 0.000 0.286 73 Y C 2.147 178.109 175.900 0.103 0.000 1.145 73 Y CA 1.630 59.797 58.100 0.111 0.000 1.148 73 Y CB -0.543 37.946 38.460 0.048 0.000 0.981 73 Y HN -0.031 nan 8.280 nan 0.000 0.507 74 L N -0.937 120.364 121.223 0.129 0.000 2.093 74 L HA -0.199 4.142 4.340 0.001 0.000 0.208 74 L C 2.337 179.322 176.870 0.192 0.000 1.085 74 L CA 1.010 55.852 54.840 0.004 0.000 0.755 74 L CB -0.626 41.284 42.059 -0.248 0.000 0.904 74 L HN 0.304 nan 8.230 nan 0.000 0.435 75 L N 0.203 121.625 121.223 0.330 0.000 2.072 75 L HA -0.185 4.156 4.340 0.001 0.000 0.205 75 L C 2.632 179.644 176.870 0.237 0.000 1.079 75 L CA 1.678 56.754 54.840 0.395 0.000 0.752 75 L CB -0.513 41.775 42.059 0.381 0.000 0.906 75 L HN 0.122 nan 8.230 nan 0.000 0.436 76 K N -0.884 119.593 120.400 0.127 0.000 2.009 76 K HA -0.216 4.104 4.320 0.001 0.000 0.210 76 K C 1.980 178.522 176.600 -0.097 0.000 1.049 76 K CA 2.231 58.513 56.287 -0.010 0.000 0.929 76 K CB -0.428 32.058 32.500 -0.022 0.000 0.714 76 K HN 0.567 nan 8.250 nan 0.000 0.440 77 T N -1.532 112.903 114.554 -0.198 0.000 2.803 77 T HA -0.224 4.126 4.350 0.001 0.000 0.269 77 T C 1.937 176.590 174.700 -0.078 0.000 1.052 77 T CA 1.282 63.252 62.100 -0.218 0.000 1.136 77 T CB -0.673 67.948 68.868 -0.413 0.000 0.864 77 T HN 0.427 nan 8.240 nan 0.000 0.467 78 Y N 1.783 122.051 120.300 -0.054 0.000 2.145 78 Y HA -0.056 4.495 4.550 0.000 0.000 0.286 78 Y C 2.416 178.276 175.900 -0.066 0.000 1.145 78 Y CA 1.171 59.287 58.100 0.027 0.000 1.148 78 Y CB -0.462 38.138 38.460 0.233 0.000 0.981 78 Y HN 0.074 nan 8.280 nan 0.000 0.507 79 V N -0.014 119.891 119.914 -0.015 0.000 2.307 79 V HA -0.291 3.829 4.120 0.001 0.000 0.245 79 V C 2.582 178.501 176.094 -0.292 0.000 1.045 79 V CA 1.841 63.977 62.300 -0.274 0.000 1.024 79 V CB -0.947 30.609 31.823 -0.445 0.000 0.651 79 V HN 0.542 nan 8.190 nan 0.000 0.449 80 V N -2.274 117.505 119.914 -0.225 0.000 2.490 80 V HA -0.135 3.986 4.120 0.001 0.000 0.250 80 V C 1.816 177.786 176.094 -0.207 0.000 1.061 80 V CA 2.497 64.675 62.300 -0.203 0.000 1.064 80 V CB -0.207 31.520 31.823 -0.160 0.000 0.670 80 V HN 0.476 nan 8.190 nan 0.000 0.461 81 S N -1.713 113.847 115.700 -0.234 0.000 2.589 81 S HA 0.259 4.730 4.470 0.001 0.000 0.235 81 S C 1.651 176.074 174.600 -0.296 0.000 1.051 81 S CA 0.017 58.087 58.200 -0.218 0.000 0.978 81 S CB 0.467 63.567 63.200 -0.166 0.000 0.929 81 S HN 0.580 nan 8.310 nan 0.000 0.523 82 Q N 0.170 119.684 119.800 -0.476 0.000 2.342 82 Q HA 0.340 4.680 4.340 0.001 0.000 0.261 82 Q C 1.727 177.272 176.000 -0.757 0.000 0.841 82 Q CA 0.054 55.448 55.803 -0.681 0.000 0.969 82 Q CB -0.267 27.946 28.738 -0.874 0.000 1.136 82 Q HN 0.398 nan 8.270 nan 0.000 0.528 83 L N 1.810 122.593 121.223 -0.734 0.000 2.012 83 L HA -0.183 4.157 4.340 0.001 0.000 0.210 83 L C 2.212 178.998 176.870 -0.139 0.000 1.073 83 L CA 2.549 57.153 54.840 -0.394 0.000 0.748 83 L CB -0.750 41.116 42.059 -0.322 0.000 0.891 83 L HN 0.217 nan 8.230 nan 0.000 0.431 84 S N -0.809 114.781 115.700 -0.183 0.000 2.383 84 S HA -0.205 4.265 4.470 0.001 0.000 0.229 84 S C 1.983 176.604 174.600 0.035 0.000 1.030 84 S CA 1.588 59.734 58.200 -0.090 0.000 1.002 84 S CB -1.073 62.041 63.200 -0.144 0.000 0.829 84 S HN 0.461 nan 8.310 nan 0.000 0.467 85 I N 1.892 122.433 120.570 -0.048 0.000 2.252 85 I HA -0.122 4.048 4.170 0.001 0.000 0.245 85 I C 2.624 178.848 176.117 0.180 0.000 1.102 85 I CA 1.632 62.936 61.300 0.006 0.000 1.385 85 I CB -0.545 37.379 38.000 -0.127 0.000 1.064 85 I HN 0.378 nan 8.210 nan 0.000 0.414 86 H N -1.317 117.855 119.070 0.170 0.000 2.428 86 H HA -0.150 4.406 4.556 0.001 0.000 0.296 86 H C 2.077 177.622 175.328 0.361 0.000 1.062 86 H CA 1.070 57.282 56.048 0.274 0.000 1.350 86 H CB -0.001 30.010 29.762 0.415 0.000 1.403 86 H HN 0.253 nan 8.280 nan 0.000 0.533 87 F N 2.042 122.206 119.950 0.357 0.000 2.095 87 F HA -0.244 4.284 4.527 0.000 0.000 0.298 87 F C 2.268 178.190 175.800 0.202 0.000 1.104 87 F CA 1.368 59.545 58.000 0.295 0.000 1.232 87 F CB 0.176 39.268 39.000 0.152 0.000 0.987 87 F HN 0.069 nan 8.300 nan 0.000 0.475 88 E N 0.055 120.522 120.200 0.444 0.000 2.046 88 E HA -0.174 4.176 4.350 0.001 0.000 0.190 88 E C 2.353 179.071 176.600 0.197 0.000 0.982 88 E CA 0.487 57.067 56.400 0.299 0.000 0.800 88 E CB -0.576 29.262 29.700 0.230 0.000 0.756 88 E HN 0.239 nan 8.360 nan 0.000 0.449 89 R N 0.932 121.553 120.500 0.203 0.000 2.134 89 R HA -0.191 4.150 4.340 0.001 0.000 0.248 89 R C 2.313 178.704 176.300 0.151 0.000 1.143 89 R CA 1.162 57.367 56.100 0.175 0.000 0.957 89 R CB -0.870 29.550 30.300 0.199 0.000 0.867 89 R HN 0.209 nan 8.270 nan 0.000 0.441 90 L N 1.244 122.529 121.223 0.104 0.000 2.131 90 L HA -0.047 4.293 4.340 0.001 0.000 0.206 90 L C 2.123 179.036 176.870 0.071 0.000 1.087 90 L CA 1.692 56.557 54.840 0.043 0.000 0.767 90 L CB -0.417 41.599 42.059 -0.071 0.000 0.917 90 L HN 0.033 nan 8.230 nan 0.000 0.441 91 K N -0.263 120.145 120.400 0.012 0.000 2.020 91 K HA -0.279 4.042 4.320 0.001 0.000 0.212 91 K C 2.005 178.662 176.600 0.095 0.000 1.050 91 K CA 2.080 58.391 56.287 0.041 0.000 0.929 91 K CB -0.297 32.239 32.500 0.061 0.000 0.714 91 K HN 0.538 nan 8.250 nan 0.000 0.443 92 E N 0.415 120.685 120.200 0.117 0.000 2.110 92 E HA -0.214 4.137 4.350 0.001 0.000 0.193 92 E C 1.971 178.635 176.600 0.108 0.000 0.988 92 E CA 0.962 57.425 56.400 0.106 0.000 0.804 92 E CB -0.176 29.591 29.700 0.112 0.000 0.745 92 E HN 0.293 nan 8.360 nan 0.000 0.458 93 F N 1.486 121.442 119.950 0.010 0.000 2.113 93 F HA -0.033 4.495 4.527 0.001 0.000 0.297 93 F C 2.331 178.129 175.800 -0.003 0.000 1.103 93 F CA 1.798 59.795 58.000 -0.004 0.000 1.248 93 F CB -0.410 38.574 39.000 -0.027 0.000 0.999 93 F HN 0.110 nan 8.300 nan 0.000 0.475 94 A N -0.217 122.694 122.820 0.152 0.000 1.972 94 A HA -0.184 4.136 4.320 0.001 0.000 0.219 94 A C 2.268 179.874 177.584 0.036 0.000 1.169 94 A CA 1.662 53.743 52.037 0.074 0.000 0.635 94 A CB -0.839 18.225 19.000 0.107 0.000 0.810 94 A HN 0.521 nan 8.150 nan 0.000 0.446 95 E N 0.690 120.909 120.200 0.031 0.000 2.015 95 E HA -0.170 4.180 4.350 0.001 0.000 0.191 95 E C 2.462 179.041 176.600 -0.035 0.000 0.991 95 E CA 1.675 58.088 56.400 0.022 0.000 0.802 95 E CB -0.308 29.412 29.700 0.033 0.000 0.759 95 E HN 0.665 nan 8.360 nan 0.000 0.447 96 S N 1.278 116.928 115.700 -0.082 0.000 2.380 96 S HA -0.211 4.259 4.470 0.001 0.000 0.229 96 S C 1.813 176.327 174.600 -0.143 0.000 1.050 96 S CA 1.634 59.766 58.200 -0.115 0.000 1.100 96 S CB -0.549 62.557 63.200 -0.156 0.000 0.984 96 S HN 0.194 nan 8.310 nan 0.000 0.434 97 K N 1.178 121.433 120.400 -0.242 0.000 2.442 97 K HA 0.044 4.364 4.320 0.001 0.000 0.198 97 K C 1.497 178.059 176.600 -0.063 0.000 1.044 97 K CA 0.721 56.883 56.287 -0.208 0.000 0.948 97 K CB -0.706 31.579 32.500 -0.357 0.000 0.762 97 K HN 0.805 nan 8.250 nan 0.000 0.472 98 G N 1.013 109.802 108.800 -0.019 0.000 2.148 98 G HA2 -0.255 3.705 3.960 0.001 0.000 0.203 98 G HA3 -0.255 3.705 3.960 0.001 0.000 0.203 98 G C -0.115 174.826 174.900 0.067 0.000 0.993 98 G CA -0.351 44.758 45.100 0.016 0.000 0.661 98 G HN 0.370 nan 8.290 nan 0.000 0.518 99 F N 2.023 121.948 119.950 -0.041 0.000 2.542 99 F HA 0.511 5.039 4.527 0.001 0.000 0.323 99 F C 0.720 176.513 175.800 -0.012 0.000 1.411 99 F CA -0.879 57.109 58.000 -0.020 0.000 1.124 99 F CB 0.276 39.269 39.000 -0.012 0.000 1.331 99 F HN 0.045 nan 8.300 nan 0.000 0.560 100 K N 3.152 123.620 120.400 0.114 0.000 2.524 100 K HA 0.101 4.421 4.320 0.001 0.000 0.279 100 K C -0.396 176.294 176.600 0.150 0.000 0.993 100 K CA 0.052 56.402 56.287 0.106 0.000 1.030 100 K CB 0.474 32.995 32.500 0.035 0.000 0.891 100 K HN 0.370 nan 8.250 nan 0.000 0.488 101 I N 4.080 124.745 120.570 0.158 0.000 2.359 101 I HA 0.140 4.310 4.170 0.001 0.000 0.294 101 I C 0.094 176.280 176.117 0.116 0.000 0.987 101 I CA -0.341 61.056 61.300 0.161 0.000 1.225 101 I CB 1.623 39.693 38.000 0.117 0.000 1.366 101 I HN 0.659 nan 8.210 nan 0.000 0.466 102 E N 5.921 126.188 120.200 0.112 0.000 3.012 102 E HA 0.304 4.655 4.350 0.001 0.000 0.228 102 E C -0.440 176.233 176.600 0.122 0.000 1.184 102 E CA -0.191 56.268 56.400 0.098 0.000 1.407 102 E CB 0.725 30.465 29.700 0.066 0.000 1.438 102 E HN 0.469 nan 8.360 nan 0.000 0.435 103 K N 1.091 121.589 120.400 0.164 0.000 2.435 103 K HA 0.510 4.831 4.320 0.001 0.000 0.251 103 K C -0.030 176.784 176.600 0.358 0.000 0.954 103 K CA -0.760 55.666 56.287 0.231 0.000 0.820 103 K CB 2.695 35.341 32.500 0.244 0.000 1.292 103 K HN 0.036 nan 8.250 nan 0.000 0.436 104 K N 0.382 120.982 120.400 0.334 0.000 2.495 104 K HA 0.567 4.888 4.320 0.001 0.000 0.268 104 K C -1.418 175.119 176.600 -0.105 0.000 1.008 104 K CA -1.095 55.317 56.287 0.209 0.000 0.882 104 K CB 1.347 33.893 32.500 0.076 0.000 1.443 104 K HN 0.264 nan 8.250 nan 0.000 0.447 105 L N 1.820 122.673 121.223 -0.617 0.000 2.316 105 L HA 0.348 4.688 4.340 0.001 0.000 0.280 105 L C -1.364 175.296 176.870 -0.351 0.000 1.006 105 L CA -0.214 54.228 54.840 -0.662 0.000 0.836 105 L CB 1.102 42.382 42.059 -1.299 0.000 1.221 105 L HN 0.539 nan 8.230 nan 0.000 0.418 106 D N 7.353 127.638 120.400 -0.192 0.000 2.450 106 D HA 0.091 4.732 4.640 0.001 0.000 0.247 106 D C -1.623 174.589 176.300 -0.148 0.000 1.162 106 D CA -1.267 52.656 54.000 -0.128 0.000 0.879 106 D CB 1.262 42.023 40.800 -0.065 0.000 1.163 106 D HN 0.395 nan 8.370 nan 0.000 0.472 107 P HA -0.198 nan 4.420 nan 0.000 0.217 107 P C 0.896 178.130 177.300 -0.109 0.000 1.151 107 P CA 1.352 64.376 63.100 -0.126 0.000 0.849 107 P CB 0.365 32.007 31.700 -0.097 0.000 0.787 108 E N -1.034 119.119 120.200 -0.078 0.000 2.153 108 E HA -0.107 4.244 4.350 0.001 0.000 0.194 108 E C 1.991 178.555 176.600 -0.060 0.000 0.988 108 E CA 0.785 57.152 56.400 -0.055 0.000 0.811 108 E CB -1.254 28.431 29.700 -0.025 0.000 0.746 108 E HN 0.095 nan 8.360 nan 0.000 0.466 109 V N 0.838 120.708 119.914 -0.073 0.000 2.323 109 V HA -0.201 3.919 4.120 0.001 0.000 0.244 109 V C 2.126 178.089 176.094 -0.219 0.000 1.041 109 V CA 1.310 63.564 62.300 -0.076 0.000 1.025 109 V CB -0.427 31.382 31.823 -0.024 0.000 0.656 109 V HN 0.246 nan 8.190 nan 0.000 0.451 110 I N 0.931 121.362 120.570 -0.231 0.000 2.113 110 I HA -0.333 3.837 4.170 0.001 0.000 0.242 110 I C 2.415 178.373 176.117 -0.265 0.000 1.064 110 I CA 1.947 63.076 61.300 -0.284 0.000 1.320 110 I CB -0.722 37.127 38.000 -0.251 0.000 1.028 110 I HN 0.393 nan 8.210 nan 0.000 0.406 111 N N 0.902 119.492 118.700 -0.184 0.000 2.104 111 N HA -0.212 4.528 4.740 0.001 0.000 0.190 111 N C 1.759 177.185 175.510 -0.140 0.000 1.024 111 N CA 1.546 54.512 53.050 -0.141 0.000 0.853 111 N CB -0.463 37.970 38.487 -0.090 0.000 1.008 111 N HN 0.494 nan 8.380 nan 0.000 0.424 112 E N 0.279 120.399 120.200 -0.134 0.000 2.150 112 E HA 0.011 4.361 4.350 0.001 0.000 0.193 112 E C 1.994 178.434 176.600 -0.267 0.000 0.985 112 E CA 0.414 56.775 56.400 -0.064 0.000 0.814 112 E CB -0.039 29.747 29.700 0.144 0.000 0.752 112 E HN 0.347 nan 8.360 nan 0.000 0.466 113 I N 0.979 121.156 120.570 -0.655 0.000 2.202 113 I HA -0.273 3.897 4.170 0.001 0.000 0.242 113 I C 2.511 178.425 176.117 -0.339 0.000 1.091 113 I CA 0.976 61.781 61.300 -0.824 0.000 1.368 113 I CB -0.324 37.121 38.000 -0.925 0.000 1.058 113 I HN 0.100 nan 8.210 nan 0.000 0.410 114 A N 0.960 123.607 122.820 -0.288 0.000 1.883 114 A HA -0.198 4.122 4.320 0.001 0.000 0.217 114 A C 2.330 179.864 177.584 -0.083 0.000 1.186 114 A CA 1.593 53.526 52.037 -0.172 0.000 0.624 114 A CB -0.979 17.922 19.000 -0.166 0.000 0.822 114 A HN 0.383 nan 8.150 nan 0.000 0.444 115 L N -2.303 118.881 121.223 -0.065 0.000 2.046 115 L HA -0.206 4.134 4.340 0.001 0.000 0.208 115 L C 2.589 179.475 176.870 0.026 0.000 1.077 115 L CA 1.877 56.706 54.840 -0.018 0.000 0.747 115 L CB -0.577 41.481 42.059 -0.002 0.000 0.896 115 L HN 0.633 nan 8.230 nan 0.000 0.432 116 Y N 0.629 120.911 120.300 -0.029 0.000 2.165 116 Y HA -0.288 4.262 4.550 0.001 0.000 0.286 116 Y C 2.388 178.286 175.900 -0.002 0.000 1.155 116 Y CA 1.716 59.843 58.100 0.044 0.000 1.164 116 Y CB -0.071 38.501 38.460 0.187 0.000 0.978 116 Y HN 0.035 nan 8.280 nan 0.000 0.513 117 I N -0.002 120.663 120.570 0.159 0.000 2.252 117 I HA -0.280 3.890 4.170 0.001 0.000 0.245 117 I C 2.134 178.171 176.117 -0.133 0.000 1.102 117 I CA 1.769 63.106 61.300 0.062 0.000 1.385 117 I CB -0.472 37.599 38.000 0.119 0.000 1.064 117 I HN 0.229 nan 8.210 nan 0.000 0.414 118 D N 0.860 121.203 120.400 -0.095 0.000 2.123 118 D HA -0.249 4.392 4.640 0.001 0.000 0.196 118 D C 2.296 178.493 176.300 -0.171 0.000 0.992 118 D CA 1.354 55.286 54.000 -0.113 0.000 0.833 118 D CB -0.033 40.724 40.800 -0.071 0.000 0.954 118 D HN 0.111 nan 8.370 nan 0.000 0.455 119 R N -0.105 120.274 120.500 -0.201 0.000 2.070 119 R HA -0.123 4.217 4.340 0.001 0.000 0.232 119 R C 2.383 178.497 176.300 -0.311 0.000 1.138 119 R CA 1.770 57.722 56.100 -0.247 0.000 0.936 119 R CB -0.613 29.508 30.300 -0.297 0.000 0.839 119 R HN 0.262 nan 8.270 nan 0.000 0.429 120 V N 0.303 119.967 119.914 -0.416 0.000 2.667 120 V HA -0.113 4.007 4.120 0.001 0.000 0.252 120 V C 1.843 177.596 176.094 -0.568 0.000 1.065 120 V CA 1.943 63.997 62.300 -0.409 0.000 1.083 120 V CB -0.271 31.361 31.823 -0.318 0.000 0.692 120 V HN 0.439 nan 8.190 nan 0.000 0.468 121 E N 0.881 120.658 120.200 -0.706 0.000 2.070 121 E HA -0.192 4.158 4.350 0.001 0.000 0.197 121 E C 0.526 176.902 176.600 -0.373 0.000 1.004 121 E CA 1.151 57.104 56.400 -0.745 0.000 0.805 121 E CB -0.084 29.366 29.700 -0.416 0.000 0.744 121 E HN 0.659 nan 8.360 nan 0.000 0.451 122 K N 2.381 122.631 120.400 -0.250 0.000 2.430 122 K HA -0.024 4.296 4.320 0.001 0.000 0.280 122 K C 0.311 176.824 176.600 -0.145 0.000 1.063 122 K CA 0.415 56.609 56.287 -0.156 0.000 1.071 122 K CB 0.625 33.053 32.500 -0.120 0.000 0.899 122 K HN 0.189 nan 8.250 nan 0.000 0.473 123 E N 1.637 121.774 120.200 -0.103 0.000 4.616 123 E HA 0.042 4.392 4.350 0.001 0.000 0.487 123 E C 0.669 177.260 176.600 -0.016 0.000 1.290 123 E CA -0.390 55.957 56.400 -0.088 0.000 3.081 123 E CB 0.314 29.951 29.700 -0.104 0.000 1.792 123 E HN 0.280 nan 8.360 nan 0.000 0.672 124 V N 0.000 119.952 119.914 0.064 0.000 2.409 124 V HA 0.000 4.120 4.120 0.001 0.000 0.244 124 V CA 0.000 62.400 62.300 0.166 0.000 1.235 124 V CB 0.000 31.956 31.823 0.222 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556