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 1quq_1_C DATA FIRST_RESID 45 DATA SEQUENCE HIVPCTISQL LSATLVDEVF RIGNVEISQV TIVGIIRHAE KAPTNIVYKI DATA SEQUENCE DDMTAAPMDV RQWVXXXXXX XXNTVVPPET YVKVAGHLRS FQNKKSLVAF DATA SEQUENCE KIMPLEDMNE FTTHILEVIN AHMVLSK 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 45 H HA 0.000 nan 4.556 nan 0.000 0.296 45 H C 0.000 175.340 175.328 0.020 0.000 0.993 45 H CA 0.000 56.061 56.048 0.021 0.000 1.023 45 H CB 0.000 29.767 29.762 0.009 0.000 1.292 46 I N 5.663 126.010 120.570 -0.371 0.000 2.396 46 I HA 0.410 4.580 4.170 0.000 0.000 0.292 46 I C -0.502 175.311 176.117 -0.507 0.000 0.999 46 I CA -0.855 60.256 61.300 -0.316 0.000 1.310 46 I CB 0.816 38.728 38.000 -0.147 0.000 1.404 46 I HN 0.422 nan 8.210 nan 0.000 0.496 47 V N 8.880 128.619 119.914 -0.292 0.000 2.357 47 V HA 0.354 4.474 4.120 0.000 0.000 0.284 47 V C -2.210 173.847 176.094 -0.062 0.000 1.018 47 V CA -1.713 60.459 62.300 -0.212 0.000 0.841 47 V CB 1.181 32.921 31.823 -0.138 0.000 0.991 47 V HN 0.603 nan 8.190 nan 0.000 0.437 48 P HA 0.323 nan 4.420 nan 0.000 0.276 48 P C -0.710 176.687 177.300 0.162 0.000 1.243 48 P CA -0.016 63.133 63.100 0.081 0.000 0.768 48 P CB 1.009 32.674 31.700 -0.058 0.000 0.856 49 C N 1.971 121.392 119.300 0.203 0.000 3.108 49 C HA 0.724 5.184 4.460 0.000 0.000 0.321 49 C C 0.631 175.688 174.990 0.112 0.000 1.357 49 C CA -0.284 58.815 59.018 0.135 0.000 1.562 49 C CB 2.022 29.826 27.740 0.106 0.000 2.003 49 C HN 0.630 nan 8.230 nan 0.000 0.460 50 T N -1.646 112.902 114.554 -0.010 0.000 2.943 50 T HA 0.553 4.903 4.350 0.000 0.000 0.284 50 T C 0.916 175.612 174.700 -0.007 0.000 1.015 50 T CA -0.556 61.556 62.100 0.021 0.000 1.042 50 T CB 0.619 69.472 68.868 -0.025 0.000 1.055 50 T HN 0.499 nan 8.240 nan 0.000 0.500 51 I N 1.377 121.949 120.570 0.003 0.000 2.286 51 I HA -0.205 3.965 4.170 0.000 0.000 0.248 51 I C 2.899 179.004 176.117 -0.020 0.000 1.115 51 I CA 1.670 62.963 61.300 -0.013 0.000 1.392 51 I CB -0.440 37.554 38.000 -0.009 0.000 1.065 51 I HN 0.896 nan 8.210 nan 0.000 0.418 52 S N 0.442 116.130 115.700 -0.020 0.000 2.399 52 S HA -0.252 4.218 4.470 0.000 0.000 0.231 52 S C 1.858 176.437 174.600 -0.036 0.000 1.022 52 S CA 1.033 59.219 58.200 -0.023 0.000 0.983 52 S CB -0.485 62.701 63.200 -0.022 0.000 0.803 52 S HN 0.531 nan 8.310 nan 0.000 0.480 53 Q N 0.873 120.633 119.800 -0.068 0.000 2.123 53 Q HA 0.144 4.484 4.340 0.000 0.000 0.199 53 Q C 2.295 178.279 176.000 -0.028 0.000 0.966 53 Q CA 1.257 57.011 55.803 -0.081 0.000 0.845 53 Q CB -0.457 28.154 28.738 -0.212 0.000 0.907 53 Q HN 0.544 nan 8.270 nan 0.000 0.439 54 L N 0.012 121.217 121.223 -0.031 0.000 2.046 54 L HA -0.212 4.128 4.340 0.000 0.000 0.208 54 L C 2.051 178.906 176.870 -0.025 0.000 1.077 54 L CA 0.651 55.467 54.840 -0.040 0.000 0.747 54 L CB -0.436 41.585 42.059 -0.063 0.000 0.896 54 L HN 0.240 nan 8.230 nan 0.000 0.432 55 L N 0.013 121.229 121.223 -0.011 0.000 2.131 55 L HA -0.178 4.162 4.340 0.000 0.000 0.210 55 L C 2.717 179.606 176.870 0.032 0.000 1.092 55 L CA 1.975 56.821 54.840 0.010 0.000 0.759 55 L CB -1.067 40.997 42.059 0.008 0.000 0.903 55 L HN 0.366 nan 8.230 nan 0.000 0.435 56 S N -1.310 114.407 115.700 0.028 0.000 2.603 56 S HA 0.280 4.750 4.470 0.000 0.000 0.220 56 S C 1.051 175.692 174.600 0.069 0.000 0.967 56 S CA -0.010 58.214 58.200 0.041 0.000 0.920 56 S CB -0.464 62.751 63.200 0.025 0.000 0.773 56 S HN 0.230 nan 8.310 nan 0.000 0.529 57 A N 2.386 125.261 122.820 0.092 0.000 2.407 57 A HA 0.507 4.827 4.320 0.000 0.000 0.248 57 A C 0.649 178.350 177.584 0.196 0.000 1.082 57 A CA -0.082 52.047 52.037 0.152 0.000 0.785 57 A CB -0.010 19.099 19.000 0.182 0.000 1.020 57 A HN 0.579 nan 8.150 nan 0.000 0.489 58 T N 1.500 116.158 114.554 0.174 0.000 2.832 58 T HA 0.407 4.757 4.350 0.000 0.000 0.313 58 T C -0.093 174.652 174.700 0.074 0.000 1.035 58 T CA -0.503 61.668 62.100 0.119 0.000 0.950 58 T CB 0.457 69.364 68.868 0.065 0.000 0.984 58 T HN 0.571 nan 8.240 nan 0.000 0.486 59 L N 6.116 127.356 121.223 0.028 0.000 2.385 59 L HA 0.336 4.676 4.340 0.000 0.000 0.285 59 L C 0.277 177.048 176.870 -0.165 0.000 1.125 59 L CA 0.112 54.785 54.840 -0.279 0.000 0.890 59 L CB 0.347 42.197 42.059 -0.348 0.000 1.251 59 L HN 0.706 nan 8.230 nan 0.000 0.445 60 V N 5.370 125.197 119.914 -0.146 0.000 4.232 60 V HA 0.024 4.144 4.120 0.000 0.000 0.187 60 V C 1.936 177.976 176.094 -0.091 0.000 1.113 60 V CA 1.119 63.368 62.300 -0.085 0.000 1.463 60 V CB 0.584 32.383 31.823 -0.041 0.000 1.877 60 V HN 0.866 nan 8.190 nan 0.000 0.437 61 D N -0.326 120.033 120.400 -0.070 0.000 2.172 61 D HA -0.297 4.343 4.640 0.000 0.000 0.196 61 D C 1.449 177.706 176.300 -0.072 0.000 0.999 61 D CA 2.472 56.439 54.000 -0.056 0.000 0.856 61 D CB 0.139 40.917 40.800 -0.038 0.000 0.934 61 D HN 0.785 nan 8.370 nan 0.000 0.453 62 E N -0.885 119.246 120.200 -0.116 0.000 1.257 62 E HA -0.061 4.289 4.350 0.000 0.000 0.203 62 E C 0.252 176.722 176.600 -0.216 0.000 0.923 62 E CA 0.384 56.705 56.400 -0.132 0.000 0.933 62 E CB -0.044 29.617 29.700 -0.065 0.000 4.663 62 E HN 0.183 nan 8.360 nan 0.000 0.640 63 V N -0.796 118.994 119.914 -0.205 0.000 3.302 63 V HA 0.733 4.854 4.120 0.000 0.000 0.316 63 V C -0.109 175.757 176.094 -0.380 0.000 1.111 63 V CA -0.706 61.470 62.300 -0.206 0.000 1.029 63 V CB 0.857 32.668 31.823 -0.020 0.000 1.170 63 V HN 0.049 nan 8.190 nan 0.000 0.452 64 F N 0.025 120.007 119.950 0.053 0.000 2.458 64 F HA 0.833 5.360 4.527 0.000 0.000 0.330 64 F C 0.578 176.408 175.800 0.049 0.000 1.082 64 F CA -0.609 57.422 58.000 0.052 0.000 0.995 64 F CB 1.878 40.913 39.000 0.059 0.000 1.170 64 F HN 0.395 nan 8.300 nan 0.000 0.478 65 R N 2.639 123.280 120.500 0.234 0.000 2.548 65 R HA 0.488 4.828 4.340 0.000 0.000 0.280 65 R C -1.284 175.100 176.300 0.139 0.000 1.061 65 R CA -0.613 55.577 56.100 0.149 0.000 0.915 65 R CB 2.224 32.578 30.300 0.090 0.000 1.210 65 R HN 0.640 nan 8.270 nan 0.000 0.442 66 I N 3.360 124.004 120.570 0.124 0.000 2.517 66 I HA 0.310 4.481 4.170 0.000 0.000 0.289 66 I C 0.774 176.948 176.117 0.095 0.000 1.149 66 I CA 0.054 61.424 61.300 0.117 0.000 1.189 66 I CB 0.524 38.614 38.000 0.150 0.000 1.641 66 I HN 1.033 nan 8.210 nan 0.000 0.560 67 G N 3.560 112.406 108.800 0.076 0.000 2.246 67 G HA2 -0.208 3.752 3.960 0.000 0.000 0.196 67 G HA3 -0.208 3.752 3.960 0.000 0.000 0.196 67 G C -0.087 174.843 174.900 0.051 0.000 1.180 67 G CA -0.391 44.744 45.100 0.058 0.000 1.291 67 G HN 0.364 nan 8.290 nan 0.000 0.508 68 N N -0.145 118.580 118.700 0.043 0.000 2.204 68 N HA 0.437 5.177 4.740 0.000 0.000 0.219 68 N C -0.146 175.387 175.510 0.039 0.000 1.151 68 N CA 0.264 53.336 53.050 0.036 0.000 0.867 68 N CB 1.481 39.984 38.487 0.026 0.000 1.043 68 N HN 0.425 nan 8.380 nan 0.000 0.516 69 V N 1.006 120.948 119.914 0.048 0.000 2.465 69 V HA 0.164 4.284 4.120 0.000 0.000 0.279 69 V C 0.657 176.793 176.094 0.070 0.000 1.045 69 V CA -0.816 61.514 62.300 0.050 0.000 0.938 69 V CB 1.579 33.430 31.823 0.045 0.000 0.986 69 V HN 0.195 nan 8.190 nan 0.000 0.467 70 E N 3.215 123.457 120.200 0.070 0.000 2.390 70 E HA 0.530 4.880 4.350 0.000 0.000 0.261 70 E C -1.105 175.563 176.600 0.112 0.000 1.076 70 E CA -0.281 56.176 56.400 0.095 0.000 0.905 70 E CB 1.182 30.932 29.700 0.083 0.000 0.984 70 E HN 0.561 nan 8.360 nan 0.000 0.427 71 I N 1.932 122.593 120.570 0.152 0.000 2.841 71 I HA 0.139 4.309 4.170 0.000 0.000 0.298 71 I C -0.127 176.096 176.117 0.177 0.000 1.304 71 I CA 0.151 61.533 61.300 0.137 0.000 1.019 71 I CB 2.112 40.186 38.000 0.123 0.000 1.282 71 I HN 0.553 nan 8.210 nan 0.000 0.432 72 S N 2.690 118.463 115.700 0.122 0.000 4.997 72 S HA 0.163 4.633 4.470 0.000 0.000 0.169 72 S C -0.464 174.161 174.600 0.042 0.000 1.122 72 S CA -0.063 58.229 58.200 0.154 0.000 1.305 72 S CB -0.084 63.268 63.200 0.253 0.000 1.806 72 S HN 0.642 nan 8.310 nan 0.000 0.547 73 Q N 2.491 122.280 119.800 -0.019 0.000 2.294 73 Q HA 0.531 4.871 4.340 0.000 0.000 0.257 73 Q C -0.448 175.452 176.000 -0.166 0.000 0.955 73 Q CA -0.249 55.401 55.803 -0.255 0.000 0.936 73 Q CB 1.045 29.661 28.738 -0.203 0.000 1.188 73 Q HN 0.475 nan 8.270 nan 0.000 0.420 74 V N 0.372 120.168 119.914 -0.197 0.000 3.105 74 V HA 0.793 4.913 4.120 0.000 0.000 0.311 74 V C -0.516 175.490 176.094 -0.147 0.000 1.282 74 V CA -0.710 61.511 62.300 -0.131 0.000 1.065 74 V CB 2.174 33.946 31.823 -0.084 0.000 1.136 74 V HN 0.670 nan 8.190 nan 0.000 0.469 75 T N 1.827 116.341 114.554 -0.067 0.000 2.933 75 T HA 0.790 5.140 4.350 0.000 0.000 0.305 75 T C -0.801 173.910 174.700 0.018 0.000 1.092 75 T CA -0.087 61.977 62.100 -0.059 0.000 1.008 75 T CB 1.427 70.296 68.868 0.002 0.000 1.102 75 T HN 1.198 nan 8.240 nan 0.000 0.469 76 I N -1.153 119.331 120.570 -0.144 0.000 3.195 76 I HA 0.945 5.115 4.170 0.000 0.000 0.313 76 I C -1.779 174.089 176.117 -0.413 0.000 1.237 76 I CA -1.305 59.867 61.300 -0.213 0.000 0.963 76 I CB 2.250 40.197 38.000 -0.089 0.000 1.278 76 I HN 0.368 nan 8.210 nan 0.000 0.460 77 V N 1.699 121.389 119.914 -0.372 0.000 2.668 77 V HA 0.941 5.061 4.120 0.000 0.000 0.304 77 V C 0.142 176.237 176.094 0.001 0.000 1.071 77 V CA 0.133 62.320 62.300 -0.189 0.000 0.894 77 V CB 1.230 32.965 31.823 -0.147 0.000 1.008 77 V HN 1.246 nan 8.190 nan 0.000 0.425 78 G N 3.604 112.376 108.800 -0.047 0.000 2.548 78 G HA2 0.687 4.647 3.960 0.000 0.000 0.301 78 G HA3 0.687 4.647 3.960 0.000 0.000 0.301 78 G C -1.567 173.034 174.900 -0.498 0.000 1.349 78 G CA -0.752 44.248 45.100 -0.167 0.000 0.792 78 G HN 0.604 nan 8.290 nan 0.000 0.481 79 I N 0.562 120.758 120.570 -0.624 0.000 2.428 79 I HA 0.391 4.561 4.170 0.000 0.000 0.296 79 I C 0.036 175.952 176.117 -0.334 0.000 0.985 79 I CA -0.771 60.119 61.300 -0.684 0.000 1.260 79 I CB 1.875 39.470 38.000 -0.676 0.000 1.389 79 I HN 0.195 nan 8.210 nan 0.000 0.484 80 I N 6.006 126.414 120.570 -0.270 0.000 2.347 80 I HA 0.104 4.274 4.170 0.000 0.000 0.294 80 I C 1.156 177.232 176.117 -0.069 0.000 1.090 80 I CA -0.144 61.074 61.300 -0.137 0.000 1.314 80 I CB 0.442 38.359 38.000 -0.138 0.000 1.423 80 I HN 0.613 nan 8.210 nan 0.000 0.503 81 R N 3.546 124.038 120.500 -0.013 0.000 2.173 81 R HA 0.158 4.498 4.340 0.000 0.000 0.208 81 R C 0.490 176.858 176.300 0.113 0.000 1.035 81 R CA 0.664 56.778 56.100 0.024 0.000 1.004 81 R CB -0.054 30.260 30.300 0.022 0.000 0.917 81 R HN 0.585 nan 8.270 nan 0.000 0.462 82 H N -1.193 117.894 119.070 0.028 0.000 3.085 82 H HA 0.509 5.065 4.556 0.000 0.000 0.356 82 H C -1.826 173.543 175.328 0.068 0.000 1.178 82 H CA -0.530 55.538 56.048 0.033 0.000 1.214 82 H CB 2.199 31.968 29.762 0.012 0.000 1.881 82 H HN 0.048 nan 8.280 nan 0.000 0.538 83 A N 3.103 125.790 122.820 -0.222 0.000 2.371 83 A HA 0.544 4.864 4.320 0.000 0.000 0.311 83 A C -1.035 176.433 177.584 -0.193 0.000 1.068 83 A CA -0.613 51.349 52.037 -0.125 0.000 0.744 83 A CB 1.806 20.777 19.000 -0.048 0.000 1.239 83 A HN 0.576 nan 8.150 nan 0.000 0.435 84 E N 0.989 121.108 120.200 -0.134 0.000 2.502 84 E HA 0.379 4.729 4.350 0.000 0.000 0.261 84 E C -0.902 175.628 176.600 -0.116 0.000 0.974 84 E CA -0.350 56.017 56.400 -0.056 0.000 0.795 84 E CB 0.920 30.669 29.700 0.081 0.000 1.385 84 E HN 0.565 nan 8.360 nan 0.000 0.400 85 K N 2.114 122.450 120.400 -0.106 0.000 2.249 85 K HA 0.759 5.079 4.320 0.000 0.000 0.280 85 K C -1.111 175.455 176.600 -0.057 0.000 1.033 85 K CA -0.191 56.042 56.287 -0.090 0.000 0.946 85 K CB 1.153 33.612 32.500 -0.067 0.000 1.005 85 K HN 0.362 nan 8.250 nan 0.000 0.469 86 A N 5.215 128.004 122.820 -0.052 0.000 2.498 86 A HA 0.525 4.845 4.320 0.000 0.000 0.298 86 A C -2.215 175.342 177.584 -0.044 0.000 1.075 86 A CA -1.737 50.272 52.037 -0.047 0.000 0.714 86 A CB 1.360 20.327 19.000 -0.055 0.000 1.299 86 A HN 0.648 nan 8.150 nan 0.000 0.407 87 P HA -0.217 nan 4.420 nan 0.000 0.218 87 P C 1.241 178.510 177.300 -0.052 0.000 1.154 87 P CA 2.895 65.968 63.100 -0.044 0.000 0.872 87 P CB 0.185 31.857 31.700 -0.048 0.000 0.790 88 T N -5.665 108.838 114.554 -0.084 0.000 3.085 88 T HA 0.270 4.620 4.350 0.000 0.000 0.264 88 T C 0.098 174.727 174.700 -0.118 0.000 1.019 88 T CA -0.371 61.655 62.100 -0.122 0.000 0.910 88 T CB -0.912 67.832 68.868 -0.207 0.000 1.059 88 T HN 0.293 nan 8.240 nan 0.000 0.542 89 N N -0.232 118.439 118.700 -0.048 0.000 3.452 89 N HA 0.384 5.124 4.740 0.000 0.000 0.231 89 N C -1.932 173.586 175.510 0.013 0.000 1.264 89 N CA -1.055 52.021 53.050 0.044 0.000 0.928 89 N CB 0.499 39.006 38.487 0.034 0.000 1.547 89 N HN 0.135 nan 8.380 nan 0.000 0.509 90 I N 1.116 121.699 120.570 0.022 0.000 2.378 90 I HA 0.524 4.694 4.170 0.000 0.000 0.291 90 I C -0.710 175.273 176.117 -0.223 0.000 0.992 90 I CA -1.319 59.882 61.300 -0.165 0.000 1.154 90 I CB 1.866 39.707 38.000 -0.265 0.000 1.315 90 I HN 0.340 nan 8.210 nan 0.000 0.448 91 V N 6.777 126.531 119.914 -0.266 0.000 2.417 91 V HA 0.426 4.546 4.120 0.000 0.000 0.291 91 V C -0.880 175.068 176.094 -0.244 0.000 1.024 91 V CA -0.638 61.569 62.300 -0.156 0.000 0.861 91 V CB 1.276 33.082 31.823 -0.028 0.000 0.985 91 V HN 0.441 nan 8.190 nan 0.000 0.436 92 Y N 2.284 122.613 120.300 0.049 0.000 2.485 92 Y HA 0.562 5.112 4.550 0.000 0.000 0.345 92 Y C 0.278 176.193 175.900 0.025 0.000 0.998 92 Y CA -1.053 57.070 58.100 0.038 0.000 1.059 92 Y CB 1.980 40.438 38.460 -0.004 0.000 1.234 92 Y HN 0.409 nan 8.280 nan 0.000 0.461 93 K N 3.673 124.194 120.400 0.202 0.000 2.334 93 K HA 0.444 4.764 4.320 0.000 0.000 0.265 93 K C -1.194 175.438 176.600 0.052 0.000 1.039 93 K CA -0.387 55.958 56.287 0.096 0.000 0.920 93 K CB 0.780 33.322 32.500 0.070 0.000 1.160 93 K HN 0.454 nan 8.250 nan 0.000 0.451 94 I N 2.250 122.825 120.570 0.009 0.000 2.359 94 I HA 0.189 4.359 4.170 0.000 0.000 0.294 94 I C -0.176 175.903 176.117 -0.065 0.000 0.987 94 I CA -0.516 60.748 61.300 -0.061 0.000 1.225 94 I CB 1.351 39.302 38.000 -0.083 0.000 1.366 94 I HN 0.531 nan 8.210 nan 0.000 0.466 95 D N 5.107 125.445 120.400 -0.103 0.000 2.425 95 D HA 0.242 4.882 4.640 0.000 0.000 0.240 95 D C 0.049 176.300 176.300 -0.082 0.000 1.080 95 D CA -0.319 53.632 54.000 -0.081 0.000 0.836 95 D CB 1.370 42.118 40.800 -0.086 0.000 1.125 95 D HN 0.537 nan 8.370 nan 0.000 0.525 96 D N 3.839 124.229 120.400 -0.017 0.000 2.462 96 D HA 0.039 4.679 4.640 0.000 0.000 0.221 96 D C 0.897 177.243 176.300 0.076 0.000 1.173 96 D CA -0.179 53.851 54.000 0.051 0.000 0.831 96 D CB 0.054 40.904 40.800 0.083 0.000 1.001 96 D HN 0.317 nan 8.370 nan 0.000 0.499 97 M N -0.485 119.138 119.600 0.038 0.000 2.909 97 M HA -0.240 4.240 4.480 0.000 0.000 0.182 97 M C 1.357 177.679 176.300 0.037 0.000 0.642 97 M CA 1.812 57.137 55.300 0.042 0.000 0.695 97 M CB -2.812 29.831 32.600 0.071 0.000 2.505 97 M HN 0.410 nan 8.290 nan 0.000 0.282 98 T N -1.701 112.874 114.554 0.036 0.000 3.118 98 T HA 0.577 4.927 4.350 0.000 0.000 0.260 98 T C 0.745 175.452 174.700 0.011 0.000 1.139 98 T CA 1.085 63.199 62.100 0.022 0.000 1.085 98 T CB 0.256 69.135 68.868 0.018 0.000 0.934 98 T HN 1.014 nan 8.240 nan 0.000 0.518 99 A N 0.331 123.156 122.820 0.009 0.000 2.573 99 A HA 0.818 5.138 4.320 0.000 0.000 0.310 99 A C -0.659 176.927 177.584 0.002 0.000 1.142 99 A CA -0.637 51.402 52.037 0.004 0.000 0.620 99 A CB 0.102 19.103 19.000 0.001 0.000 1.382 99 A HN 0.760 nan 8.150 nan 0.000 0.545 100 A N 0.165 122.986 122.820 0.001 0.000 2.332 100 A HA 0.661 4.981 4.320 0.000 0.000 0.258 100 A C -2.437 175.144 177.584 -0.004 0.000 1.087 100 A CA -1.042 50.994 52.037 -0.002 0.000 0.802 100 A CB -0.927 18.073 19.000 -0.000 0.000 1.042 100 A HN 0.464 nan 8.150 nan 0.000 0.489 101 P HA 0.119 nan 4.420 nan 0.000 0.266 101 P C -0.263 177.034 177.300 -0.004 0.000 1.195 101 P CA 0.341 63.435 63.100 -0.010 0.000 0.768 101 P CB 0.347 32.042 31.700 -0.008 0.000 0.838 102 M N 2.383 121.980 119.600 -0.005 0.000 2.478 102 M HA 0.279 4.759 4.480 0.000 0.000 0.327 102 M C -0.649 175.659 176.300 0.013 0.000 1.187 102 M CA -0.541 54.759 55.300 0.000 0.000 1.022 102 M CB 1.065 33.657 32.600 -0.012 0.000 1.629 102 M HN 0.151 nan 8.290 nan 0.000 0.461 103 D N 3.365 123.777 120.400 0.021 0.000 2.343 103 D HA 0.282 4.922 4.640 0.000 0.000 0.255 103 D C -0.986 175.339 176.300 0.042 0.000 1.187 103 D CA 0.191 54.214 54.000 0.038 0.000 0.875 103 D CB 1.181 42.004 40.800 0.038 0.000 1.136 103 D HN 0.337 nan 8.370 nan 0.000 0.469 104 V N 4.506 124.466 119.914 0.077 0.000 2.487 104 V HA 0.374 4.494 4.120 0.000 0.000 0.298 104 V C 0.279 176.458 176.094 0.141 0.000 1.028 104 V CA -0.814 61.535 62.300 0.082 0.000 0.860 104 V CB 1.902 33.765 31.823 0.066 0.000 0.991 104 V HN 0.321 nan 8.190 nan 0.000 0.427 105 R N 3.656 124.211 120.500 0.092 0.000 2.514 105 R HA 0.623 4.963 4.340 0.000 0.000 0.301 105 R C -0.869 175.484 176.300 0.089 0.000 0.962 105 R CA -0.698 55.486 56.100 0.140 0.000 0.882 105 R CB 2.569 33.025 30.300 0.260 0.000 1.143 105 R HN 0.717 nan 8.270 nan 0.000 0.452 106 Q N 2.679 122.602 119.800 0.205 0.000 2.310 106 Q HA 0.205 4.545 4.340 0.000 0.000 0.270 106 Q C -1.042 175.225 176.000 0.447 0.000 1.025 106 Q CA -0.573 55.353 55.803 0.204 0.000 0.772 106 Q CB 1.428 30.305 28.738 0.231 0.000 1.253 106 Q HN 0.575 nan 8.270 nan 0.000 0.450 107 W N 4.803 126.138 121.300 0.058 0.000 2.223 107 W HA 0.188 4.848 4.660 0.000 0.000 0.334 107 W C 0.502 177.039 176.519 0.029 0.000 1.334 107 W CA -0.641 56.725 57.345 0.036 0.000 1.246 107 W CB 0.575 30.061 29.460 0.043 0.000 1.184 107 W HN 0.494 nan 8.180 nan 0.000 0.563 118 T N 0.140 114.716 114.554 0.037 0.000 2.643 118 T HA -0.036 4.314 4.350 0.000 0.000 0.264 118 T C 0.805 175.557 174.700 0.086 0.000 1.045 118 T CA 1.000 63.132 62.100 0.053 0.000 1.155 118 T CB -0.057 68.838 68.868 0.046 0.000 0.863 118 T HN 0.288 nan 8.240 nan 0.000 0.420 119 V N 3.583 123.550 119.914 0.088 0.000 2.470 119 V HA 0.149 4.269 4.120 0.000 0.000 0.276 119 V C 0.354 176.542 176.094 0.158 0.000 1.040 119 V CA -0.657 61.738 62.300 0.157 0.000 1.008 119 V CB 0.735 32.599 31.823 0.069 0.000 0.990 119 V HN 0.162 nan 8.190 nan 0.000 0.477 120 V N 8.685 128.727 119.914 0.212 0.000 2.655 120 V HA 0.144 4.265 4.120 0.000 0.000 0.300 120 V C -1.514 174.627 176.094 0.078 0.000 1.044 120 V CA -0.977 61.358 62.300 0.059 0.000 1.095 120 V CB 0.736 32.493 31.823 -0.111 0.000 0.952 120 V HN 0.802 nan 8.190 nan 0.000 0.485 121 P HA 0.310 nan 4.420 nan 0.000 0.279 121 P C -2.783 174.507 177.300 -0.017 0.000 1.239 121 P CA -2.003 61.100 63.100 0.005 0.000 0.789 121 P CB 0.582 32.278 31.700 -0.006 0.000 0.933 122 P HA -0.030 nan 4.420 nan 0.000 0.266 122 P C 0.179 177.448 177.300 -0.051 0.000 1.193 122 P CA 0.824 63.902 63.100 -0.036 0.000 0.770 122 P CB 0.017 31.695 31.700 -0.037 0.000 0.836 123 E N -2.050 118.101 120.200 -0.080 0.000 3.898 123 E HA -0.124 4.226 4.350 0.000 0.000 0.328 123 E C -0.629 175.915 176.600 -0.094 0.000 0.770 123 E CA 0.539 56.885 56.400 -0.090 0.000 1.267 123 E CB -1.916 27.757 29.700 -0.046 0.000 1.646 123 E HN 0.443 nan 8.360 nan 0.000 0.420 124 T N 0.692 115.175 114.554 -0.119 0.000 2.767 124 T HA 0.386 4.736 4.350 0.000 0.000 0.284 124 T C -0.371 174.229 174.700 -0.166 0.000 0.973 124 T CA -0.349 61.697 62.100 -0.089 0.000 0.996 124 T CB 0.480 69.303 68.868 -0.075 0.000 0.927 124 T HN 0.046 nan 8.240 nan 0.000 0.456 125 Y N 2.280 122.508 120.300 -0.120 0.000 2.377 125 Y HA 0.439 4.989 4.550 0.000 0.000 0.330 125 Y C 0.441 176.262 175.900 -0.132 0.000 1.108 125 Y CA 0.310 58.325 58.100 -0.142 0.000 1.308 125 Y CB 0.745 39.108 38.460 -0.161 0.000 1.216 125 Y HN 0.357 nan 8.280 nan 0.000 0.518 126 V N 4.813 124.698 119.914 -0.048 0.000 3.102 126 V HA 0.526 4.646 4.120 0.000 0.000 0.312 126 V C -1.387 174.652 176.094 -0.092 0.000 1.135 126 V CA -1.125 61.117 62.300 -0.095 0.000 1.022 126 V CB 2.364 34.059 31.823 -0.213 0.000 1.056 126 V HN 0.711 nan 8.190 nan 0.000 0.436 127 K N 2.681 123.013 120.400 -0.114 0.000 2.323 127 K HA 0.780 5.100 4.320 0.000 0.000 0.259 127 K C -1.715 174.776 176.600 -0.183 0.000 0.947 127 K CA -0.492 55.709 56.287 -0.143 0.000 0.819 127 K CB 1.897 34.336 32.500 -0.103 0.000 1.109 127 K HN 0.531 nan 8.250 nan 0.000 0.429 128 V N 2.535 122.318 119.914 -0.217 0.000 2.555 128 V HA 0.669 4.790 4.120 0.000 0.000 0.302 128 V C -0.658 175.247 176.094 -0.315 0.000 1.038 128 V CA -0.969 61.178 62.300 -0.256 0.000 0.887 128 V CB 1.548 33.233 31.823 -0.229 0.000 0.991 128 V HN 0.894 nan 8.190 nan 0.000 0.434 129 A N 3.244 125.775 122.820 -0.481 0.000 2.310 129 A HA 0.946 5.266 4.320 0.000 0.000 0.304 129 A C 0.137 177.038 177.584 -1.140 0.000 1.231 129 A CA 0.174 51.782 52.037 -0.715 0.000 0.799 129 A CB 1.021 19.570 19.000 -0.752 0.000 1.162 129 A HN 1.233 nan 8.150 nan 0.000 0.486 130 G N 0.592 108.963 108.800 -0.714 0.000 2.682 130 G HA2 0.585 4.545 3.960 0.000 0.000 0.303 130 G HA3 0.585 4.545 3.960 0.000 0.000 0.303 130 G C -1.654 173.016 174.900 -0.384 0.000 1.341 130 G CA -0.620 44.171 45.100 -0.515 0.000 0.784 130 G HN 0.729 nan 8.290 nan 0.000 0.497 131 H N -0.916 118.128 119.070 -0.044 0.000 2.469 131 H HA 0.532 5.088 4.556 0.000 0.000 0.342 131 H C -0.340 174.940 175.328 -0.079 0.000 1.115 131 H CA -0.541 55.500 56.048 -0.012 0.000 1.204 131 H CB 2.117 31.905 29.762 0.043 0.000 1.492 131 H HN 0.370 nan 8.280 nan 0.000 0.499 132 L N 3.870 125.070 121.223 -0.037 0.000 2.410 132 L HA 0.245 4.585 4.340 0.000 0.000 0.273 132 L C -0.397 176.334 176.870 -0.232 0.000 1.144 132 L CA 0.196 54.875 54.840 -0.268 0.000 0.863 132 L CB -0.219 41.508 42.059 -0.553 0.000 1.140 132 L HN 0.579 nan 8.230 nan 0.000 0.463 133 R N 2.761 123.155 120.500 -0.178 0.000 2.888 133 R HA 0.692 5.032 4.340 0.000 0.000 0.264 133 R C -1.197 175.182 176.300 0.132 0.000 1.045 133 R CA -0.916 55.228 56.100 0.074 0.000 0.962 133 R CB 1.716 32.081 30.300 0.107 0.000 1.210 133 R HN 0.559 nan 8.270 nan 0.000 0.479 134 S N 0.828 116.716 115.700 0.314 0.000 2.626 134 S HA 0.408 4.879 4.470 0.000 0.000 0.275 134 S C -1.098 173.709 174.600 0.345 0.000 1.175 134 S CA -0.603 57.793 58.200 0.325 0.000 0.982 134 S CB 0.465 63.948 63.200 0.471 0.000 1.093 134 S HN 0.377 nan 8.310 nan 0.000 0.472 135 F N 4.268 124.284 119.950 0.110 0.000 2.137 135 F HA 0.415 4.943 4.527 0.000 0.000 0.238 135 F C 0.994 176.838 175.800 0.073 0.000 0.875 135 F CA -0.679 57.371 58.000 0.083 0.000 1.146 135 F CB -0.012 39.025 39.000 0.062 0.000 1.988 135 F HN 0.710 nan 8.300 nan 0.000 0.595 136 Q N 2.164 121.704 119.800 -0.434 0.000 2.388 136 Q HA 0.073 4.413 4.340 0.000 0.000 0.246 136 Q C -0.853 175.062 176.000 -0.142 0.000 1.246 136 Q CA 0.102 55.677 55.803 -0.381 0.000 0.895 136 Q CB -1.046 27.289 28.738 -0.671 0.000 1.510 136 Q HN 0.551 nan 8.270 nan 0.000 0.503 137 N N 1.817 120.507 118.700 -0.016 0.000 2.714 137 N HA -0.210 4.530 4.740 0.000 0.000 0.253 137 N C -1.387 174.155 175.510 0.054 0.000 1.024 137 N CA 1.442 54.509 53.050 0.028 0.000 0.726 137 N CB -0.687 37.797 38.487 -0.005 0.000 0.908 137 N HN 0.782 nan 8.380 nan 0.000 0.542 138 K N 0.316 120.782 120.400 0.109 0.000 2.587 138 K HA 0.226 4.546 4.320 0.000 0.000 0.256 138 K C -1.073 175.613 176.600 0.144 0.000 0.974 138 K CA -0.618 55.740 56.287 0.118 0.000 0.855 138 K CB 1.291 33.872 32.500 0.135 0.000 1.292 138 K HN 0.035 nan 8.250 nan 0.000 0.444 139 K N 1.434 121.889 120.400 0.091 0.000 2.098 139 K HA 0.495 4.815 4.320 0.000 0.000 0.261 139 K C -0.475 176.140 176.600 0.026 0.000 0.987 139 K CA -0.553 55.762 56.287 0.048 0.000 0.916 139 K CB 1.620 34.111 32.500 -0.016 0.000 1.039 139 K HN 0.760 nan 8.250 nan 0.000 0.455 140 S N 0.707 116.405 115.700 -0.003 0.000 2.615 140 S HA 0.529 4.999 4.470 0.000 0.000 0.269 140 S C -1.380 173.196 174.600 -0.039 0.000 1.161 140 S CA -1.115 57.083 58.200 -0.002 0.000 0.817 140 S CB 0.765 63.988 63.200 0.039 0.000 1.131 140 S HN 0.379 nan 8.310 nan 0.000 0.467 141 L N 1.342 122.543 121.223 -0.037 0.000 2.365 141 L HA 0.645 4.985 4.340 0.000 0.000 0.273 141 L C -1.046 175.784 176.870 -0.066 0.000 1.000 141 L CA -1.135 53.665 54.840 -0.066 0.000 0.819 141 L CB 2.087 44.088 42.059 -0.096 0.000 1.284 141 L HN 0.590 nan 8.230 nan 0.000 0.418 142 V N 3.110 122.968 119.914 -0.093 0.000 2.320 142 V HA 0.383 4.503 4.120 0.000 0.000 0.265 142 V C 0.594 176.567 176.094 -0.202 0.000 1.048 142 V CA -0.379 61.777 62.300 -0.240 0.000 0.865 142 V CB 1.168 32.787 31.823 -0.340 0.000 1.043 142 V HN 0.837 nan 8.190 nan 0.000 0.474 143 A N 4.945 127.644 122.820 -0.202 0.000 2.354 143 A HA 0.647 4.967 4.320 0.000 0.000 0.269 143 A C 0.300 177.804 177.584 -0.133 0.000 1.109 143 A CA -0.291 51.618 52.037 -0.214 0.000 0.800 143 A CB 0.264 19.164 19.000 -0.166 0.000 1.045 143 A HN 0.931 nan 8.150 nan 0.000 0.489 144 F N -0.183 119.705 119.950 -0.103 0.000 2.724 144 F HA 0.516 5.043 4.527 0.000 0.000 0.306 144 F C 0.331 176.106 175.800 -0.042 0.000 1.100 144 F CA -0.418 57.535 58.000 -0.078 0.000 1.255 144 F CB 0.164 39.134 39.000 -0.049 0.000 1.072 144 F HN 0.399 nan 8.300 nan 0.000 0.589 145 K N 1.389 121.668 120.400 -0.200 0.000 2.553 145 K HA 0.594 4.914 4.320 0.000 0.000 0.250 145 K C -1.660 174.823 176.600 -0.195 0.000 0.953 145 K CA -0.436 55.780 56.287 -0.118 0.000 0.800 145 K CB 1.812 34.248 32.500 -0.107 0.000 1.243 145 K HN 0.222 nan 8.250 nan 0.000 0.435 146 I N 5.165 125.663 120.570 -0.120 0.000 2.719 146 I HA 0.189 4.359 4.170 0.000 0.000 0.275 146 I C -1.050 174.987 176.117 -0.132 0.000 1.228 146 I CA -0.650 60.552 61.300 -0.164 0.000 1.035 146 I CB 1.423 39.310 38.000 -0.188 0.000 1.286 146 I HN 0.535 nan 8.210 nan 0.000 0.531 147 M N 8.870 128.402 119.600 -0.113 0.000 2.080 147 M HA 0.512 4.993 4.480 0.000 0.000 0.350 147 M C -2.532 173.721 176.300 -0.078 0.000 1.173 147 M CA -2.200 53.054 55.300 -0.076 0.000 1.052 147 M CB 0.910 33.482 32.600 -0.047 0.000 1.577 147 M HN 0.032 nan 8.290 nan 0.000 0.455 148 P HA 0.084 nan 4.420 nan 0.000 0.271 148 P C -0.899 176.389 177.300 -0.021 0.000 1.216 148 P CA -0.001 63.067 63.100 -0.054 0.000 0.776 148 P CB 0.328 31.998 31.700 -0.050 0.000 0.881 149 L N 2.396 123.622 121.223 0.004 0.000 2.426 149 L HA 0.118 4.458 4.340 0.000 0.000 0.271 149 L C 1.888 178.763 176.870 0.007 0.000 1.169 149 L CA 0.228 55.076 54.840 0.012 0.000 0.836 149 L CB 0.225 42.302 42.059 0.031 0.000 1.112 149 L HN 0.514 nan 8.230 nan 0.000 0.465 150 E N 0.831 121.033 120.200 0.003 0.000 2.251 150 E HA -0.059 4.291 4.350 0.000 0.000 0.194 150 E C -0.181 176.418 176.600 -0.000 0.000 0.964 150 E CA 0.117 56.518 56.400 0.001 0.000 0.868 150 E CB 0.628 30.328 29.700 0.001 0.000 0.828 150 E HN 0.634 nan 8.360 nan 0.000 0.481 151 D N 0.088 120.489 120.400 0.003 0.000 2.440 151 D HA 0.101 4.741 4.640 0.000 0.000 0.239 151 D C 0.760 177.065 176.300 0.008 0.000 1.084 151 D CA -0.338 53.664 54.000 0.003 0.000 0.843 151 D CB 1.204 42.007 40.800 0.006 0.000 1.097 151 D HN -0.049 nan 8.370 nan 0.000 0.531 152 M N 2.376 121.973 119.600 -0.005 0.000 2.460 152 M HA -0.062 4.418 4.480 0.000 0.000 0.263 152 M C 1.037 177.384 176.300 0.078 0.000 1.071 152 M CA 0.518 55.819 55.300 0.001 0.000 1.096 152 M CB -0.510 32.047 32.600 -0.071 0.000 1.408 152 M HN 0.436 nan 8.290 nan 0.000 0.463 153 N N 0.687 119.408 118.700 0.036 0.000 2.443 153 N HA -0.131 4.609 4.740 0.000 0.000 0.184 153 N C 1.308 176.826 175.510 0.013 0.000 1.037 153 N CA 0.828 53.889 53.050 0.018 0.000 0.896 153 N CB -0.070 38.418 38.487 0.001 0.000 0.959 153 N HN 0.556 nan 8.380 nan 0.000 0.442 154 E N -0.135 120.090 120.200 0.041 0.000 2.208 154 E HA -0.129 4.221 4.350 0.000 0.000 0.193 154 E C 1.488 178.142 176.600 0.090 0.000 0.988 154 E CA 0.399 56.829 56.400 0.049 0.000 0.828 154 E CB -0.104 29.624 29.700 0.047 0.000 0.763 154 E HN 0.339 nan 8.360 nan 0.000 0.478 155 F N 1.833 121.760 119.950 -0.037 0.000 2.098 155 F HA -0.129 4.398 4.527 0.000 0.000 0.294 155 F C 2.181 177.989 175.800 0.013 0.000 1.107 155 F CA 1.604 59.584 58.000 -0.033 0.000 1.234 155 F CB -0.751 38.140 39.000 -0.181 0.000 1.002 155 F HN -0.193 nan 8.300 nan 0.000 0.472 156 T N -0.043 114.196 114.554 -0.525 0.000 2.652 156 T HA -0.244 4.107 4.350 0.000 0.000 0.267 156 T C 2.063 176.585 174.700 -0.298 0.000 1.039 156 T CA 2.691 64.462 62.100 -0.548 0.000 1.153 156 T CB -1.085 67.628 68.868 -0.258 0.000 0.863 156 T HN 0.578 nan 8.240 nan 0.000 0.428 157 T N 0.784 115.251 114.554 -0.146 0.000 2.915 157 T HA -0.199 4.151 4.350 0.000 0.000 0.269 157 T C 1.828 176.485 174.700 -0.071 0.000 1.071 157 T CA 1.339 63.385 62.100 -0.089 0.000 1.132 157 T CB -0.612 68.231 68.868 -0.042 0.000 0.878 157 T HN 0.564 nan 8.240 nan 0.000 0.479 158 H N 0.946 119.945 119.070 -0.118 0.000 2.389 158 H HA 0.066 4.622 4.556 0.000 0.000 0.299 158 H C 2.120 177.394 175.328 -0.089 0.000 1.081 158 H CA 1.429 57.435 56.048 -0.071 0.000 1.345 158 H CB -0.248 29.502 29.762 -0.020 0.000 1.393 158 H HN 0.449 nan 8.280 nan 0.000 0.520 159 I N 0.471 120.929 120.570 -0.185 0.000 2.264 159 I HA -0.282 3.888 4.170 0.000 0.000 0.248 159 I C 2.103 178.106 176.117 -0.190 0.000 1.111 159 I CA 0.551 61.731 61.300 -0.200 0.000 1.382 159 I CB -0.100 37.755 38.000 -0.242 0.000 1.060 159 I HN 0.205 nan 8.210 nan 0.000 0.418 160 L N 0.140 121.261 121.223 -0.170 0.000 2.109 160 L HA -0.117 4.224 4.340 0.000 0.000 0.207 160 L C 2.530 179.329 176.870 -0.118 0.000 1.086 160 L CA 1.577 56.343 54.840 -0.122 0.000 0.760 160 L CB -1.147 40.853 42.059 -0.098 0.000 0.910 160 L HN 0.242 nan 8.230 nan 0.000 0.437 161 E N -0.361 119.744 120.200 -0.159 0.000 2.077 161 E HA -0.144 4.206 4.350 0.000 0.000 0.193 161 E C 2.324 178.839 176.600 -0.142 0.000 0.989 161 E CA 1.145 57.459 56.400 -0.143 0.000 0.800 161 E CB -0.404 29.195 29.700 -0.167 0.000 0.746 161 E HN 0.296 nan 8.360 nan 0.000 0.452 162 V N 2.051 121.824 119.914 -0.235 0.000 2.255 162 V HA -0.267 3.853 4.120 0.000 0.000 0.247 162 V C 2.513 178.643 176.094 0.059 0.000 1.051 162 V CA 1.735 63.980 62.300 -0.090 0.000 1.018 162 V CB -0.564 31.146 31.823 -0.188 0.000 0.641 162 V HN 0.171 nan 8.190 nan 0.000 0.445 163 I N 0.352 120.907 120.570 -0.025 0.000 2.208 163 I HA -0.269 3.901 4.170 0.000 0.000 0.245 163 I C 2.528 178.657 176.117 0.021 0.000 1.097 163 I CA 1.884 63.185 61.300 0.002 0.000 1.363 163 I CB -0.547 37.434 38.000 -0.032 0.000 1.051 163 I HN 0.424 nan 8.210 nan 0.000 0.413 164 N N 1.135 119.831 118.700 -0.007 0.000 2.106 164 N HA -0.151 4.589 4.740 0.000 0.000 0.188 164 N C 1.977 177.483 175.510 -0.007 0.000 1.029 164 N CA 1.562 54.607 53.050 -0.009 0.000 0.848 164 N CB 0.055 38.528 38.487 -0.022 0.000 1.007 164 N HN 0.326 nan 8.380 nan 0.000 0.423 165 A N 0.181 122.990 122.820 -0.018 0.000 1.933 165 A HA -0.150 4.170 4.320 0.000 0.000 0.218 165 A C 1.550 179.028 177.584 -0.178 0.000 1.175 165 A CA 1.375 53.364 52.037 -0.079 0.000 0.628 165 A CB -0.815 18.117 19.000 -0.112 0.000 0.814 165 A HN 0.477 nan 8.150 nan 0.000 0.444 166 H N -2.193 116.869 119.070 -0.014 0.000 2.548 166 H HA 0.256 4.812 4.556 0.000 0.000 0.265 166 H C 1.765 177.091 175.328 -0.003 0.000 0.969 166 H CA 0.887 56.931 56.048 -0.005 0.000 1.155 166 H CB 0.109 29.863 29.762 -0.014 0.000 1.394 166 H HN 0.465 nan 8.280 nan 0.000 0.570 167 M N 0.299 119.931 119.600 0.052 0.000 2.398 167 M HA -0.005 4.475 4.480 0.000 0.000 0.261 167 M C 0.930 177.234 176.300 0.007 0.000 1.125 167 M CA 0.838 56.156 55.300 0.030 0.000 1.183 167 M CB 0.534 33.145 32.600 0.018 0.000 1.322 167 M HN 0.207 nan 8.290 nan 0.000 0.467 168 V N 0.301 120.209 119.914 -0.009 0.000 3.226 168 V HA 0.185 4.305 4.120 0.000 0.000 0.385 168 V C 0.168 176.245 176.094 -0.028 0.000 1.268 168 V CA 0.089 62.379 62.300 -0.017 0.000 1.443 168 V CB -0.581 31.231 31.823 -0.018 0.000 1.290 168 V HN 0.508 nan 8.190 nan 0.000 0.490 169 L N 1.026 122.232 121.223 -0.027 0.000 3.766 169 L HA 0.436 4.776 4.340 0.000 0.000 0.370 169 L C 0.402 177.266 176.870 -0.009 0.000 1.320 169 L CA 0.818 55.638 54.840 -0.034 0.000 1.098 169 L CB 0.315 42.321 42.059 -0.087 0.000 1.405 169 L HN 0.602 nan 8.230 nan 0.000 0.608 170 S N -0.774 114.930 115.700 0.006 0.000 2.704 170 S HA 0.884 5.355 4.470 0.000 0.000 0.305 170 S C -0.452 174.158 174.600 0.016 0.000 1.107 170 S CA -0.772 57.441 58.200 0.022 0.000 0.993 170 S CB 2.181 65.401 63.200 0.035 0.000 1.110 170 S HN 0.207 nan 8.310 nan 0.000 0.534 171 K N 0.000 120.412 120.400 0.020 0.000 2.780 171 K HA 0.000 4.320 4.320 0.000 0.000 0.191 171 K CA 0.000 56.296 56.287 0.015 0.000 0.838 171 K CB 0.000 32.510 32.500 0.016 0.000 1.064 171 K HN 0.000 nan 8.250 nan 0.000 0.543