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 1vs7_1_K DATA FIRST_RESID 12 DATA SEQUENCE RKQVSDGVAH IHASFNNTIV TITDRQGNAL GWATAGGSGF RGSRKSTPFA DATA SEQUENCE AQVAAERCAD AVKEYGIKNL EVMVKGPGPG RESTIRALNA AGFRITNITD DATA SEQUENCE VTPIPHNGCR PPKKRRV 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.098 176.300 -0.336 0.000 0.893 12 R CA 0.000 55.755 56.100 -0.574 0.000 0.921 12 R CB 0.000 29.729 30.300 -0.952 0.000 0.687 13 K N 0.906 121.134 120.400 -0.286 0.000 2.553 13 K HA 0.259 4.579 4.320 0.000 0.000 0.205 13 K C -1.066 175.549 176.600 0.026 0.000 1.168 13 K CA -0.181 56.065 56.287 -0.068 0.000 1.043 13 K CB 1.248 33.748 32.500 0.000 0.000 0.967 13 K HN -0.017 nan 8.250 nan 0.000 0.585 14 Q N -1.004 118.827 119.800 0.052 0.000 3.230 14 Q HA -0.166 4.174 4.340 0.000 0.000 0.025 14 Q C 0.127 176.215 176.000 0.147 0.000 1.707 14 Q CA 0.822 56.687 55.803 0.104 0.000 0.242 14 Q CB -0.724 28.044 28.738 0.050 0.000 0.584 14 Q HN 0.047 nan 8.270 nan 0.000 0.322 15 V N -0.118 119.886 119.914 0.150 0.000 4.454 15 V HA 0.304 4.424 4.120 0.000 0.000 0.159 15 V C 0.361 176.506 176.094 0.083 0.000 1.262 15 V CA 0.378 62.746 62.300 0.114 0.000 1.223 15 V CB 0.733 32.624 31.823 0.113 0.000 1.452 15 V HN 1.135 nan 8.190 nan 0.000 0.595 16 S N 2.109 117.868 115.700 0.097 0.000 3.697 16 S HA -0.202 4.268 4.470 0.000 0.000 0.388 16 S C 0.163 174.802 174.600 0.064 0.000 0.941 16 S CA 1.535 59.789 58.200 0.089 0.000 1.247 16 S CB -1.142 62.099 63.200 0.069 0.000 0.904 16 S HN 1.170 nan 8.310 nan 0.000 0.518 17 D N -2.139 118.291 120.400 0.051 0.000 2.649 17 D HA 0.191 4.831 4.640 0.000 0.000 0.507 17 D C 0.630 176.927 176.300 -0.006 0.000 1.091 17 D CA 0.188 54.202 54.000 0.023 0.000 1.076 17 D CB -0.952 39.860 40.800 0.020 0.000 1.647 17 D HN 0.632 nan 8.370 nan 0.000 0.356 18 G N 0.800 109.591 108.800 -0.015 0.000 2.664 18 G HA2 0.430 4.390 3.960 0.000 0.000 0.242 18 G HA3 0.430 4.390 3.960 0.000 0.000 0.242 18 G C 0.568 175.406 174.900 -0.103 0.000 1.225 18 G CA 0.110 45.173 45.100 -0.061 0.000 0.849 18 G HN 0.684 nan 8.290 nan 0.000 0.581 19 V N -1.263 118.563 119.914 -0.146 0.000 3.234 19 V HA 0.868 4.988 4.120 0.000 0.000 0.317 19 V C 0.429 176.359 176.094 -0.273 0.000 1.081 19 V CA -0.560 61.605 62.300 -0.226 0.000 1.037 19 V CB 1.675 33.302 31.823 -0.326 0.000 1.148 19 V HN 1.408 nan 8.190 nan 0.000 0.453 20 A N 0.912 123.549 122.820 -0.305 0.000 2.536 20 A HA 0.517 4.837 4.320 0.000 0.000 0.329 20 A C -0.301 177.151 177.584 -0.219 0.000 1.321 20 A CA -0.526 51.364 52.037 -0.245 0.000 0.804 20 A CB -0.452 18.418 19.000 -0.217 0.000 1.126 20 A HN 0.924 nan 8.150 nan 0.000 0.480 21 H N 2.586 121.619 119.070 -0.062 0.000 2.944 21 H HA 0.223 4.779 4.556 0.000 0.000 0.278 21 H C -0.448 174.868 175.328 -0.020 0.000 1.083 21 H CA 0.393 56.419 56.048 -0.036 0.000 1.479 21 H CB 0.600 30.343 29.762 -0.031 0.000 1.486 21 H HN 0.515 nan 8.280 nan 0.000 0.493 22 I N 4.330 124.955 120.570 0.092 0.000 2.371 22 I HA -0.003 4.167 4.170 0.000 0.000 0.282 22 I C 0.278 176.432 176.117 0.063 0.000 1.031 22 I CA -0.498 60.830 61.300 0.047 0.000 1.180 22 I CB 0.416 38.406 38.000 -0.015 0.000 1.336 22 I HN 0.500 nan 8.210 nan 0.000 0.467 23 H N 6.570 125.629 119.070 -0.019 0.000 2.821 23 H HA 0.600 5.156 4.556 0.000 0.000 0.262 23 H C -0.491 174.802 175.328 -0.059 0.000 1.402 23 H CA -0.415 55.606 56.048 -0.045 0.000 1.293 23 H CB 0.559 30.288 29.762 -0.054 0.000 1.533 23 H HN 0.631 nan 8.280 nan 0.000 0.528 24 A N 4.199 126.815 122.820 -0.340 0.000 2.273 24 A HA 0.548 4.868 4.320 0.000 0.000 0.315 24 A C -0.283 177.047 177.584 -0.424 0.000 1.256 24 A CA -0.353 51.494 52.037 -0.316 0.000 0.851 24 A CB 0.391 19.276 19.000 -0.191 0.000 1.172 24 A HN 0.731 nan 8.150 nan 0.000 0.508 25 S N 1.140 116.604 115.700 -0.393 0.000 2.739 25 S HA 0.650 5.120 4.470 0.000 0.000 0.306 25 S C 0.303 174.772 174.600 -0.218 0.000 1.115 25 S CA -0.548 57.435 58.200 -0.360 0.000 0.985 25 S CB 0.302 63.352 63.200 -0.251 0.000 1.133 25 S HN 0.395 nan 8.310 nan 0.000 0.541 26 F N 1.359 121.270 119.950 -0.065 0.000 2.411 26 F HA -0.072 4.455 4.527 0.000 0.000 0.299 26 F C 2.012 177.798 175.800 -0.024 0.000 1.077 26 F CA 1.040 59.019 58.000 -0.036 0.000 1.439 26 F CB -0.609 38.377 39.000 -0.023 0.000 1.085 26 F HN 0.545 nan 8.300 nan 0.000 0.564 27 N N -1.527 117.246 118.700 0.122 0.000 2.820 27 N HA 0.030 4.770 4.740 0.000 0.000 0.236 27 N C 0.333 175.864 175.510 0.036 0.000 1.023 27 N CA 0.129 53.229 53.050 0.083 0.000 1.062 27 N CB -0.013 38.523 38.487 0.082 0.000 1.582 27 N HN 0.198 nan 8.380 nan 0.000 0.485 28 N N -0.298 118.409 118.700 0.012 0.000 2.518 28 N HA 0.358 5.098 4.740 0.000 0.000 0.284 28 N C -1.377 174.103 175.510 -0.050 0.000 1.230 28 N CA -0.039 53.009 53.050 -0.002 0.000 0.941 28 N CB 1.557 40.063 38.487 0.032 0.000 1.219 28 N HN -0.130 nan 8.380 nan 0.000 0.560 29 T N 1.184 115.715 114.554 -0.039 0.000 3.143 29 T HA 0.338 4.688 4.350 0.000 0.000 0.312 29 T C -0.951 173.754 174.700 0.009 0.000 0.986 29 T CA -0.447 61.620 62.100 -0.055 0.000 1.024 29 T CB 0.604 69.417 68.868 -0.092 0.000 1.030 29 T HN 0.495 nan 8.240 nan 0.000 0.448 30 I N 1.289 121.901 120.570 0.071 0.000 2.474 30 I HA 0.885 5.055 4.170 0.000 0.000 0.294 30 I C -0.802 175.378 176.117 0.106 0.000 1.005 30 I CA -1.017 60.353 61.300 0.116 0.000 1.113 30 I CB 1.703 39.777 38.000 0.123 0.000 1.289 30 I HN 0.325 nan 8.210 nan 0.000 0.436 31 V N 3.516 123.498 119.914 0.114 0.000 2.409 31 V HA 0.656 4.776 4.120 0.000 0.000 0.291 31 V C -0.012 176.156 176.094 0.124 0.000 1.020 31 V CA -0.299 62.048 62.300 0.079 0.000 0.848 31 V CB 0.935 32.767 31.823 0.015 0.000 0.990 31 V HN 0.888 nan 8.190 nan 0.000 0.430 32 T N 6.087 120.711 114.554 0.115 0.000 2.841 32 T HA 0.584 4.934 4.350 0.000 0.000 0.285 32 T C -0.434 174.310 174.700 0.073 0.000 0.991 32 T CA -0.314 61.866 62.100 0.134 0.000 0.966 32 T CB 1.313 70.260 68.868 0.132 0.000 0.962 32 T HN 0.403 nan 8.240 nan 0.000 0.438 33 I N 3.219 123.796 120.570 0.012 0.000 2.304 33 I HA 0.373 4.543 4.170 0.000 0.000 0.291 33 I C 0.659 176.748 176.117 -0.047 0.000 1.018 33 I CA -0.202 61.057 61.300 -0.068 0.000 1.260 33 I CB 0.913 38.831 38.000 -0.137 0.000 1.390 33 I HN 0.527 nan 8.210 nan 0.000 0.475 34 T N 5.273 119.812 114.554 -0.025 0.000 2.861 34 T HA 0.343 4.693 4.350 0.000 0.000 0.287 34 T C -0.302 174.372 174.700 -0.043 0.000 1.003 34 T CA -0.677 61.421 62.100 -0.003 0.000 0.977 34 T CB 1.172 70.116 68.868 0.126 0.000 0.996 34 T HN 0.670 nan 8.240 nan 0.000 0.448 35 D N 2.819 123.191 120.400 -0.048 0.000 2.352 35 D HA 0.056 4.696 4.640 0.000 0.000 0.238 35 D C 1.319 177.608 176.300 -0.017 0.000 1.286 35 D CA -0.259 53.720 54.000 -0.035 0.000 0.923 35 D CB 0.610 41.398 40.800 -0.020 0.000 1.146 35 D HN 0.492 nan 8.370 nan 0.000 0.471 36 R N -0.770 119.723 120.500 -0.012 0.000 2.185 36 R HA -0.237 4.103 4.340 0.000 0.000 0.247 36 R C 1.901 178.203 176.300 0.003 0.000 1.159 36 R CA 1.685 57.780 56.100 -0.009 0.000 0.988 36 R CB -0.302 29.996 30.300 -0.003 0.000 0.871 36 R HN 0.538 nan 8.270 nan 0.000 0.458 37 Q N -0.206 119.599 119.800 0.008 0.000 2.020 37 Q HA -0.058 4.282 4.340 0.000 0.000 0.198 37 Q C 0.918 176.931 176.000 0.023 0.000 0.974 37 Q CA 1.975 57.786 55.803 0.013 0.000 0.829 37 Q CB 0.264 29.009 28.738 0.013 0.000 0.894 37 Q HN 0.425 nan 8.270 nan 0.000 0.433 38 G N 0.116 108.933 108.800 0.029 0.000 2.165 38 G HA2 -0.116 3.844 3.960 0.000 0.000 0.144 38 G HA3 -0.116 3.844 3.960 0.000 0.000 0.144 38 G C -0.844 174.069 174.900 0.022 0.000 1.049 38 G CA -0.302 44.828 45.100 0.050 0.000 0.741 38 G HN 0.238 nan 8.290 nan 0.000 0.493 39 N N 1.185 119.892 118.700 0.012 0.000 2.437 39 N HA 0.547 5.287 4.740 0.000 0.000 0.259 39 N C 0.583 176.089 175.510 -0.007 0.000 0.983 39 N CA 0.319 53.370 53.050 0.002 0.000 0.937 39 N CB 1.802 40.293 38.487 0.006 0.000 1.122 39 N HN 0.622 nan 8.380 nan 0.000 0.499 40 A N 2.902 125.723 122.820 0.002 0.000 2.573 40 A HA -0.004 4.316 4.320 0.000 0.000 0.250 40 A C 1.172 178.747 177.584 -0.016 0.000 1.049 40 A CA 0.344 52.391 52.037 0.017 0.000 0.767 40 A CB -0.165 18.863 19.000 0.047 0.000 0.965 40 A HN 0.783 nan 8.150 nan 0.000 0.514 41 L N 2.415 123.584 121.223 -0.090 0.000 2.470 41 L HA 0.395 4.735 4.340 0.000 0.000 0.219 41 L C 1.173 177.942 176.870 -0.167 0.000 1.071 41 L CA 0.772 55.444 54.840 -0.281 0.000 0.850 41 L CB 0.204 41.947 42.059 -0.527 0.000 1.040 41 L HN 0.876 nan 8.230 nan 0.000 0.475 42 G N -0.608 108.170 108.800 -0.038 0.000 2.476 42 G HA2 0.319 4.279 3.960 0.000 0.000 0.309 42 G HA3 0.319 4.279 3.960 0.000 0.000 0.309 42 G C -1.976 172.968 174.900 0.072 0.000 1.575 42 G CA -0.712 44.385 45.100 -0.005 0.000 0.913 42 G HN 0.052 nan 8.290 nan 0.000 0.623 43 W N 0.898 122.185 121.300 -0.023 0.000 2.850 43 W HA 0.902 5.562 4.660 -0.000 0.000 0.349 43 W C -0.499 176.013 176.519 -0.013 0.000 1.133 43 W CA -1.232 56.100 57.345 -0.023 0.000 1.117 43 W CB 1.701 31.147 29.460 -0.023 0.000 1.442 43 W HN 1.537 nan 8.180 nan 0.000 0.575 44 A N 1.271 124.267 122.820 0.294 0.000 2.582 44 A HA 0.559 4.879 4.320 0.000 0.000 0.297 44 A C -1.498 176.244 177.584 0.265 0.000 1.059 44 A CA -0.312 51.783 52.037 0.097 0.000 0.705 44 A CB 1.421 20.383 19.000 -0.063 0.000 1.279 44 A HN 0.790 nan 8.150 nan 0.000 0.404 45 T N 0.208 114.914 114.554 0.252 0.000 2.909 45 T HA 0.617 4.967 4.350 0.000 0.000 0.299 45 T C 1.250 175.986 174.700 0.059 0.000 1.073 45 T CA 0.601 62.803 62.100 0.170 0.000 0.999 45 T CB 1.470 70.475 68.868 0.229 0.000 1.098 45 T HN 1.998 nan 8.240 nan 0.000 0.477 46 A N 3.277 126.070 122.820 -0.045 0.000 1.884 46 A HA 0.057 4.377 4.320 0.000 0.000 0.219 46 A C 2.387 179.939 177.584 -0.053 0.000 1.197 46 A CA 2.679 54.596 52.037 -0.201 0.000 0.637 46 A CB -1.648 17.185 19.000 -0.279 0.000 0.827 46 A HN 1.205 nan 8.150 nan 0.000 0.450 47 G N -0.999 107.827 108.800 0.043 0.000 2.469 47 G HA2 -0.047 3.913 3.960 0.000 0.000 0.220 47 G HA3 -0.047 3.913 3.960 0.000 0.000 0.220 47 G C 1.470 176.476 174.900 0.176 0.000 1.136 47 G CA 1.399 46.577 45.100 0.130 0.000 0.759 47 G HN 0.834 nan 8.290 nan 0.000 0.562 48 G N 0.138 109.040 108.800 0.170 0.000 2.421 48 G HA2 -0.023 3.937 3.960 0.000 0.000 0.217 48 G HA3 -0.023 3.937 3.960 0.000 0.000 0.217 48 G C 1.736 176.737 174.900 0.169 0.000 1.143 48 G CA 0.982 46.187 45.100 0.175 0.000 0.784 48 G HN 0.388 nan 8.290 nan 0.000 0.541 49 S N 0.622 116.444 115.700 0.203 0.000 2.805 49 S HA 0.323 4.793 4.470 0.000 0.000 0.230 49 S C 1.388 176.253 174.600 0.441 0.000 0.968 49 S CA 0.513 58.888 58.200 0.292 0.000 0.976 49 S CB -0.624 62.746 63.200 0.284 0.000 0.787 49 S HN 1.198 nan 8.310 nan 0.000 0.533 50 G N 1.042 110.036 108.800 0.323 0.000 2.462 50 G HA2 -0.247 3.713 3.960 0.000 0.000 0.283 50 G HA3 -0.247 3.713 3.960 0.000 0.000 0.283 50 G C -0.139 174.836 174.900 0.125 0.000 1.043 50 G CA -0.433 44.777 45.100 0.184 0.000 1.300 50 G HN 0.491 nan 8.290 nan 0.000 0.518 51 F N 0.145 120.136 119.950 0.069 0.000 2.817 51 F HA 0.387 4.914 4.527 0.000 0.000 0.319 51 F C 1.546 177.383 175.800 0.062 0.000 1.136 51 F CA 0.133 58.179 58.000 0.077 0.000 1.177 51 F CB 0.410 39.468 39.000 0.096 0.000 1.088 51 F HN 0.510 nan 8.300 nan 0.000 0.520 52 R N 1.064 121.666 120.500 0.170 0.000 3.736 52 R HA -0.304 4.036 4.340 0.000 0.000 0.347 52 R C 1.553 177.928 176.300 0.125 0.000 0.518 52 R CA 2.434 58.602 56.100 0.114 0.000 1.088 52 R CB -1.604 28.738 30.300 0.070 0.000 0.808 52 R HN 0.483 nan 8.270 nan 0.000 0.532 53 G N -4.254 104.618 108.800 0.119 0.000 2.625 53 G HA2 0.123 4.083 3.960 0.000 0.000 0.215 53 G HA3 0.123 4.083 3.960 0.000 0.000 0.215 53 G C 0.970 175.935 174.900 0.109 0.000 1.465 53 G CA 0.621 45.784 45.100 0.105 0.000 0.567 53 G HN 0.409 nan 8.290 nan 0.000 1.088 54 S N 0.884 116.641 115.700 0.095 0.000 2.363 54 S HA -0.037 4.433 4.470 0.000 0.000 0.218 54 S C 2.208 176.884 174.600 0.126 0.000 1.035 54 S CA 0.808 59.062 58.200 0.089 0.000 1.043 54 S CB -0.241 62.997 63.200 0.064 0.000 0.986 54 S HN 0.116 nan 8.310 nan 0.000 0.423 55 R N 1.576 122.174 120.500 0.163 0.000 2.377 55 R HA 0.043 4.383 4.340 0.000 0.000 0.207 55 R C 2.075 178.609 176.300 0.390 0.000 1.075 55 R CA 0.498 56.754 56.100 0.260 0.000 1.035 55 R CB -0.385 30.070 30.300 0.257 0.000 0.857 55 R HN 0.439 nan 8.270 nan 0.000 0.475 56 K N 0.664 121.236 120.400 0.287 0.000 2.025 56 K HA -0.071 4.249 4.320 0.000 0.000 0.207 56 K C 1.141 177.780 176.600 0.064 0.000 1.049 56 K CA 1.624 58.027 56.287 0.194 0.000 0.933 56 K CB 0.001 32.600 32.500 0.166 0.000 0.714 56 K HN 0.071 nan 8.250 nan 0.000 0.438 57 S N 1.068 116.818 115.700 0.083 0.000 2.871 57 S HA 0.017 4.487 4.470 0.000 0.000 0.254 57 S C 0.021 174.660 174.600 0.065 0.000 1.088 57 S CA -0.251 57.984 58.200 0.058 0.000 1.166 57 S CB -0.754 62.491 63.200 0.076 0.000 0.826 57 S HN 0.341 nan 8.310 nan 0.000 0.471 58 T N -1.331 113.266 114.554 0.073 0.000 2.895 58 T HA 0.509 4.859 4.350 0.000 0.000 0.283 58 T C -1.750 172.994 174.700 0.073 0.000 1.014 58 T CA -2.062 60.101 62.100 0.105 0.000 1.037 58 T CB 1.709 70.692 68.868 0.192 0.000 1.006 58 T HN -0.014 nan 8.240 nan 0.000 0.468 59 P HA -0.086 nan 4.420 nan 0.000 0.222 59 P C 1.230 178.570 177.300 0.067 0.000 1.147 59 P CA 0.651 63.782 63.100 0.052 0.000 0.790 59 P CB -0.036 31.700 31.700 0.061 0.000 0.780 60 F N 1.650 121.594 119.950 -0.009 0.000 2.098 60 F HA 0.012 4.539 4.527 -0.000 0.000 0.294 60 F C 2.400 178.159 175.800 -0.068 0.000 1.107 60 F CA 1.559 59.566 58.000 0.011 0.000 1.234 60 F CB -0.914 38.139 39.000 0.087 0.000 1.002 60 F HN -0.068 nan 8.300 nan 0.000 0.472 61 A N 1.214 123.948 122.820 -0.144 0.000 1.869 61 A HA -0.263 4.057 4.320 0.000 0.000 0.218 61 A C 2.467 179.698 177.584 -0.588 0.000 1.203 61 A CA 2.719 54.278 52.037 -0.796 0.000 0.638 61 A CB -1.815 16.581 19.000 -1.008 0.000 0.831 61 A HN 0.645 nan 8.150 nan 0.000 0.450 62 A N -0.981 121.633 122.820 -0.343 0.000 1.927 62 A HA -0.313 4.007 4.320 0.000 0.000 0.220 62 A C 2.246 179.696 177.584 -0.224 0.000 1.185 62 A CA 2.247 54.145 52.037 -0.232 0.000 0.639 62 A CB -0.725 18.187 19.000 -0.146 0.000 0.820 62 A HN 0.755 nan 8.150 nan 0.000 0.451 63 Q N 0.007 119.655 119.800 -0.252 0.000 2.061 63 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 63 Q C 1.973 177.817 176.000 -0.260 0.000 0.984 63 Q CA 2.615 58.283 55.803 -0.225 0.000 0.846 63 Q CB -0.380 28.224 28.738 -0.222 0.000 0.902 63 Q HN 0.786 nan 8.270 nan 0.000 0.421 64 V N -1.823 117.840 119.914 -0.418 0.000 3.141 64 V HA 0.039 4.159 4.120 0.000 0.000 0.265 64 V C 1.756 177.745 176.094 -0.175 0.000 1.126 64 V CA 1.406 63.520 62.300 -0.310 0.000 1.141 64 V CB -0.621 30.979 31.823 -0.372 0.000 0.743 64 V HN 0.406 nan 8.190 nan 0.000 0.492 65 A N 0.869 123.570 122.820 -0.198 0.000 1.850 65 A HA 0.383 4.703 4.320 0.000 0.000 0.212 65 A C 2.509 180.047 177.584 -0.078 0.000 1.208 65 A CA 1.463 53.427 52.037 -0.121 0.000 0.609 65 A CB -1.199 17.721 19.000 -0.133 0.000 0.860 65 A HN 0.945 nan 8.150 nan 0.000 0.448 66 A N 0.999 123.769 122.820 -0.084 0.000 1.986 66 A HA -0.249 4.071 4.320 0.000 0.000 0.220 66 A C 1.942 179.499 177.584 -0.046 0.000 1.171 66 A CA 2.083 54.082 52.037 -0.064 0.000 0.640 66 A CB -0.763 18.192 19.000 -0.074 0.000 0.811 66 A HN 0.814 nan 8.150 nan 0.000 0.451 67 E N -0.601 119.574 120.200 -0.042 0.000 2.107 67 E HA -0.151 4.199 4.350 0.000 0.000 0.191 67 E C 1.999 178.600 176.600 0.001 0.000 0.982 67 E CA 0.707 57.105 56.400 -0.003 0.000 0.809 67 E CB -0.382 29.309 29.700 -0.015 0.000 0.756 67 E HN 0.533 nan 8.360 nan 0.000 0.459 68 R N 0.234 120.719 120.500 -0.026 0.000 2.303 68 R HA -0.092 4.248 4.340 0.000 0.000 0.225 68 R C 2.063 178.339 176.300 -0.041 0.000 1.114 68 R CA 1.040 57.121 56.100 -0.032 0.000 1.007 68 R CB -0.482 29.789 30.300 -0.047 0.000 0.861 68 R HN 0.353 nan 8.270 nan 0.000 0.471 69 C N -0.335 118.947 119.300 -0.030 0.000 2.548 69 C HA -0.103 4.357 4.460 0.000 0.000 0.284 69 C C 2.890 177.895 174.990 0.025 0.000 1.252 69 C CA 1.015 60.015 59.018 -0.029 0.000 1.725 69 C CB -1.054 26.665 27.740 -0.036 0.000 2.098 69 C HN 0.604 nan 8.230 nan 0.000 0.471 70 A N 0.242 123.120 122.820 0.096 0.000 1.915 70 A HA -0.315 4.005 4.320 0.000 0.000 0.220 70 A C 1.883 179.518 177.584 0.085 0.000 1.198 70 A CA 2.382 54.517 52.037 0.164 0.000 0.647 70 A CB -0.994 18.155 19.000 0.249 0.000 0.825 70 A HN 0.723 nan 8.150 nan 0.000 0.456 71 D N -0.876 119.552 120.400 0.047 0.000 2.411 71 D HA 0.090 4.730 4.640 0.000 0.000 0.226 71 D C 0.983 177.289 176.300 0.010 0.000 0.988 71 D CA 1.058 55.071 54.000 0.021 0.000 0.938 71 D CB -0.046 40.758 40.800 0.008 0.000 0.883 71 D HN 0.430 nan 8.370 nan 0.000 0.525 72 A N -0.721 122.109 122.820 0.017 0.000 2.736 72 A HA 0.132 4.452 4.320 0.000 0.000 0.222 72 A C 1.147 178.765 177.584 0.057 0.000 1.267 72 A CA 0.352 52.394 52.037 0.008 0.000 1.026 72 A CB 0.259 19.228 19.000 -0.051 0.000 1.281 72 A HN 0.177 nan 8.150 nan 0.000 0.577 73 V N -3.438 116.531 119.914 0.092 0.000 3.408 73 V HA 0.326 4.446 4.120 0.000 0.000 0.263 73 V C 1.553 177.781 176.094 0.224 0.000 1.503 73 V CA 1.333 63.728 62.300 0.160 0.000 1.046 73 V CB -0.298 31.559 31.823 0.057 0.000 0.851 73 V HN 0.182 nan 8.190 nan 0.000 0.435 74 K N 1.364 121.875 120.400 0.185 0.000 2.103 74 K HA -0.141 4.179 4.320 0.000 0.000 0.207 74 K C 1.743 178.425 176.600 0.136 0.000 1.048 74 K CA 1.955 58.349 56.287 0.178 0.000 0.930 74 K CB -0.048 32.511 32.500 0.098 0.000 0.716 74 K HN 0.735 nan 8.250 nan 0.000 0.444 75 E N -0.305 119.963 120.200 0.112 0.000 2.520 75 E HA -0.185 4.165 4.350 0.000 0.000 0.201 75 E C 0.870 177.504 176.600 0.057 0.000 1.122 75 E CA 0.644 57.080 56.400 0.059 0.000 0.896 75 E CB -0.290 29.422 29.700 0.020 0.000 0.891 75 E HN 0.464 nan 8.360 nan 0.000 0.533 76 Y N 0.882 121.201 120.300 0.032 0.000 2.230 76 Y HA 0.147 4.697 4.550 0.000 0.000 0.294 76 Y C 2.007 177.925 175.900 0.031 0.000 1.120 76 Y CA 1.750 59.870 58.100 0.034 0.000 1.129 76 Y CB 0.486 38.974 38.460 0.047 0.000 1.040 76 Y HN 0.272 nan 8.280 nan 0.000 0.519 77 G N -0.599 108.330 108.800 0.214 0.000 2.870 77 G HA2 -0.083 3.877 3.960 0.000 0.000 0.216 77 G HA3 -0.083 3.877 3.960 0.000 0.000 0.216 77 G C 0.031 175.007 174.900 0.126 0.000 0.973 77 G CA -0.061 45.114 45.100 0.125 0.000 0.807 77 G HN 0.191 nan 8.290 nan 0.000 0.573 78 I N -1.451 119.228 120.570 0.181 0.000 2.882 78 I HA 0.707 4.877 4.170 0.000 0.000 0.286 78 I C 0.578 176.793 176.117 0.163 0.000 1.139 78 I CA 0.073 61.493 61.300 0.201 0.000 1.379 78 I CB 1.118 39.291 38.000 0.288 0.000 1.410 78 I HN -0.090 nan 8.210 nan 0.000 0.594 79 K N 1.250 121.757 120.400 0.179 0.000 2.614 79 K HA 0.094 4.414 4.320 0.000 0.000 0.183 79 K C -0.509 176.202 176.600 0.185 0.000 1.792 79 K CA 0.137 56.462 56.287 0.064 0.000 1.211 79 K CB 0.248 32.743 32.500 -0.008 0.000 1.735 79 K HN 0.868 nan 8.250 nan 0.000 0.587 80 N N 1.899 120.712 118.700 0.189 0.000 2.524 80 N HA 0.280 5.020 4.740 0.000 0.000 0.261 80 N C -0.624 174.955 175.510 0.115 0.000 0.998 80 N CA -0.434 52.703 53.050 0.145 0.000 0.915 80 N CB 1.670 40.200 38.487 0.072 0.000 1.187 80 N HN -0.167 nan 8.380 nan 0.000 0.507 81 L N 1.129 122.413 121.223 0.101 0.000 2.365 81 L HA 0.483 4.823 4.340 0.000 0.000 0.267 81 L C 0.000 176.837 176.870 -0.055 0.000 1.033 81 L CA -0.328 54.486 54.840 -0.044 0.000 0.802 81 L CB 0.975 42.901 42.059 -0.222 0.000 1.267 81 L HN 0.480 nan 8.230 nan 0.000 0.457 82 E N 0.372 120.510 120.200 -0.103 0.000 2.731 82 E HA 0.339 4.689 4.350 0.000 0.000 0.248 82 E C -1.064 175.456 176.600 -0.134 0.000 1.084 82 E CA -0.325 56.018 56.400 -0.095 0.000 0.776 82 E CB 1.228 30.878 29.700 -0.083 0.000 1.404 82 E HN 0.189 nan 8.360 nan 0.000 0.395 83 V N 2.294 122.139 119.914 -0.116 0.000 2.814 83 V HA -0.019 4.101 4.120 0.000 0.000 0.307 83 V C 0.331 176.360 176.094 -0.109 0.000 1.089 83 V CA 0.537 62.766 62.300 -0.119 0.000 1.212 83 V CB 0.307 32.080 31.823 -0.084 0.000 0.912 83 V HN 0.658 nan 8.190 nan 0.000 0.497 84 M N 5.351 124.884 119.600 -0.112 0.000 3.093 84 M HA 0.314 4.794 4.480 0.000 0.000 0.336 84 M C -0.453 175.837 176.300 -0.017 0.000 1.637 84 M CA -0.327 54.930 55.300 -0.072 0.000 0.543 84 M CB 1.069 33.599 32.600 -0.115 0.000 1.571 84 M HN 0.588 nan 8.290 nan 0.000 0.431 85 V N -0.169 119.730 119.914 -0.026 0.000 3.209 85 V HA 0.350 4.470 4.120 0.000 0.000 0.305 85 V C 0.014 176.103 176.094 -0.008 0.000 1.127 85 V CA -0.094 62.193 62.300 -0.022 0.000 1.235 85 V CB 0.626 32.425 31.823 -0.039 0.000 0.987 85 V HN 0.801 nan 8.190 nan 0.000 0.499 86 K N 2.020 122.407 120.400 -0.023 0.000 2.635 86 K HA 0.560 4.880 4.320 0.000 0.000 0.266 86 K C -0.592 175.950 176.600 -0.097 0.000 1.033 86 K CA 0.261 56.534 56.287 -0.024 0.000 0.919 86 K CB 1.037 33.560 32.500 0.039 0.000 1.289 86 K HN 2.248 nan 8.250 nan 0.000 0.463 87 G N 4.467 113.189 108.800 -0.131 0.000 2.640 87 G HA2 -0.066 3.894 3.960 0.000 0.000 0.686 87 G HA3 -0.066 3.894 3.960 0.000 0.000 0.686 87 G C -3.095 171.639 174.900 -0.277 0.000 1.229 87 G CA -0.686 44.274 45.100 -0.233 0.000 0.796 87 G HN 0.396 nan 8.290 nan 0.000 0.654 88 P HA 0.584 nan 4.420 nan 0.000 0.342 88 P C 1.196 178.199 177.300 -0.495 0.000 1.384 88 P CA 1.222 64.062 63.100 -0.432 0.000 0.837 88 P CB -0.046 31.336 31.700 -0.530 0.000 2.025 89 G N -0.095 108.413 108.800 -0.488 0.000 2.939 89 G HA2 -0.136 3.824 3.960 0.000 0.000 0.278 89 G HA3 -0.136 3.824 3.960 0.000 0.000 0.278 89 G C -2.388 172.466 174.900 -0.076 0.000 1.487 89 G CA -0.152 44.844 45.100 -0.173 0.000 0.935 89 G HN 0.621 nan 8.290 nan 0.000 0.553 90 P HA 0.349 nan 4.420 nan 0.000 0.302 90 P C 1.209 178.483 177.300 -0.044 0.000 1.301 90 P CA 1.237 64.334 63.100 -0.005 0.000 0.745 90 P CB -0.292 31.428 31.700 0.032 0.000 1.331 91 G N -0.456 108.323 108.800 -0.034 0.000 2.337 91 G HA2 -0.306 3.654 3.960 0.000 0.000 0.290 91 G HA3 -0.306 3.654 3.960 0.000 0.000 0.290 91 G C 1.115 175.968 174.900 -0.077 0.000 1.003 91 G CA 0.804 45.867 45.100 -0.063 0.000 0.825 91 G HN 0.700 nan 8.290 nan 0.000 0.509 92 R N -0.587 119.871 120.500 -0.070 0.000 2.254 92 R HA 0.180 4.520 4.340 0.000 0.000 0.193 92 R C 1.886 178.152 176.300 -0.056 0.000 0.929 92 R CA 1.031 57.084 56.100 -0.078 0.000 1.038 92 R CB 0.207 30.452 30.300 -0.093 0.000 1.009 92 R HN 0.573 nan 8.270 nan 0.000 0.512 93 E N -0.724 119.452 120.200 -0.041 0.000 2.192 93 E HA 0.051 4.401 4.350 0.000 0.000 0.196 93 E C 1.588 178.172 176.600 -0.028 0.000 0.922 93 E CA 0.244 56.627 56.400 -0.029 0.000 0.924 93 E CB 0.103 29.793 29.700 -0.016 0.000 0.911 93 E HN 0.019 nan 8.360 nan 0.000 0.478 94 S N 0.442 116.127 115.700 -0.024 0.000 2.387 94 S HA -0.214 4.256 4.470 0.000 0.000 0.230 94 S C 2.111 176.683 174.600 -0.046 0.000 1.035 94 S CA 1.850 60.035 58.200 -0.025 0.000 1.014 94 S CB -0.438 62.750 63.200 -0.020 0.000 0.836 94 S HN 0.322 nan 8.310 nan 0.000 0.466 95 T N 0.922 115.439 114.554 -0.061 0.000 2.849 95 T HA -0.055 4.295 4.350 0.000 0.000 0.270 95 T C 1.501 176.166 174.700 -0.059 0.000 1.066 95 T CA 1.488 63.545 62.100 -0.071 0.000 1.130 95 T CB -0.412 68.412 68.868 -0.075 0.000 0.864 95 T HN 0.502 nan 8.240 nan 0.000 0.481 96 I N -0.043 120.499 120.570 -0.047 0.000 2.400 96 I HA -0.014 4.156 4.170 0.000 0.000 0.248 96 I C 2.844 178.948 176.117 -0.022 0.000 1.109 96 I CA 0.411 61.686 61.300 -0.041 0.000 1.425 96 I CB -0.305 37.674 38.000 -0.036 0.000 1.094 96 I HN 0.042 nan 8.210 nan 0.000 0.425 97 R N 1.689 122.181 120.500 -0.015 0.000 2.082 97 R HA -0.150 4.190 4.340 0.000 0.000 0.234 97 R C 2.436 178.742 176.300 0.011 0.000 1.136 97 R CA 1.819 57.919 56.100 0.001 0.000 0.935 97 R CB -1.324 28.977 30.300 0.001 0.000 0.842 97 R HN 0.374 nan 8.270 nan 0.000 0.430 98 A N 1.611 124.430 122.820 -0.002 0.000 1.927 98 A HA -0.195 4.125 4.320 0.000 0.000 0.220 98 A C 2.326 179.942 177.584 0.053 0.000 1.185 98 A CA 1.489 53.532 52.037 0.010 0.000 0.639 98 A CB -0.681 18.305 19.000 -0.024 0.000 0.820 98 A HN 0.194 nan 8.150 nan 0.000 0.451 99 L N 0.405 121.650 121.223 0.036 0.000 2.013 99 L HA -0.236 4.104 4.340 0.000 0.000 0.212 99 L C 2.221 179.222 176.870 0.218 0.000 1.073 99 L CA 2.623 57.508 54.840 0.076 0.000 0.753 99 L CB -0.862 41.152 42.059 -0.075 0.000 0.890 99 L HN 0.673 nan 8.230 nan 0.000 0.432 100 N N -0.544 118.228 118.700 0.120 0.000 2.106 100 N HA -0.136 4.604 4.740 0.000 0.000 0.188 100 N C 1.657 177.224 175.510 0.095 0.000 1.029 100 N CA 1.317 54.438 53.050 0.119 0.000 0.848 100 N CB -0.289 38.235 38.487 0.061 0.000 1.007 100 N HN 0.322 nan 8.380 nan 0.000 0.423 101 A N -0.660 122.201 122.820 0.068 0.000 2.272 101 A HA 0.160 4.480 4.320 0.000 0.000 0.213 101 A C 1.889 179.498 177.584 0.041 0.000 1.183 101 A CA 1.391 53.455 52.037 0.044 0.000 0.719 101 A CB -0.850 18.170 19.000 0.034 0.000 0.771 101 A HN 0.521 nan 8.150 nan 0.000 0.484 102 A N -2.379 120.484 122.820 0.072 0.000 2.252 102 A HA 0.474 4.794 4.320 0.000 0.000 0.213 102 A C 1.552 179.073 177.584 -0.106 0.000 1.188 102 A CA 1.059 53.111 52.037 0.024 0.000 0.863 102 A CB -0.132 18.946 19.000 0.131 0.000 0.893 102 A HN 1.737 nan 8.150 nan 0.000 0.495 103 G N -1.696 107.059 108.800 -0.076 0.000 2.148 103 G HA2 -0.143 3.817 3.960 0.000 0.000 0.157 103 G HA3 -0.143 3.817 3.960 0.000 0.000 0.157 103 G C -0.284 174.496 174.900 -0.199 0.000 1.012 103 G CA -0.362 44.650 45.100 -0.146 0.000 0.677 103 G HN 0.209 nan 8.290 nan 0.000 0.506 104 F N 2.291 122.235 119.950 -0.009 0.000 2.413 104 F HA 0.470 4.997 4.527 0.000 0.000 0.359 104 F C 1.445 177.238 175.800 -0.012 0.000 1.122 104 F CA -0.615 57.379 58.000 -0.011 0.000 1.160 104 F CB 0.802 39.792 39.000 -0.016 0.000 1.146 104 F HN -0.079 nan 8.300 nan 0.000 0.514 105 R N 4.882 125.478 120.500 0.160 0.000 2.435 105 R HA 0.160 4.500 4.340 0.000 0.000 0.325 105 R C 0.005 176.357 176.300 0.087 0.000 1.149 105 R CA -0.133 56.022 56.100 0.091 0.000 0.995 105 R CB 0.108 30.442 30.300 0.055 0.000 1.008 105 R HN 0.656 nan 8.270 nan 0.000 0.470 106 I N 2.987 123.598 120.570 0.068 0.000 2.441 106 I HA 0.019 4.189 4.170 0.000 0.000 0.287 106 I C 0.462 176.588 176.117 0.015 0.000 1.049 106 I CA 0.404 61.723 61.300 0.031 0.000 1.381 106 I CB 1.008 39.019 38.000 0.018 0.000 1.409 106 I HN 0.579 nan 8.210 nan 0.000 0.523 107 T N 2.044 116.599 114.554 0.001 0.000 3.672 107 T HA 0.352 4.702 4.350 0.000 0.000 0.296 107 T C -0.475 174.217 174.700 -0.013 0.000 0.979 107 T CA -0.671 61.427 62.100 -0.002 0.000 1.013 107 T CB -0.773 68.096 68.868 0.002 0.000 1.184 107 T HN 0.719 nan 8.240 nan 0.000 0.477 108 N N 0.789 119.476 118.700 -0.021 0.000 4.296 108 N HA 0.242 4.982 4.740 0.000 0.000 0.183 108 N C -1.542 173.945 175.510 -0.038 0.000 1.159 108 N CA -0.539 52.493 53.050 -0.030 0.000 0.980 108 N CB 0.450 38.913 38.487 -0.040 0.000 1.621 108 N HN 0.220 nan 8.380 nan 0.000 0.861 109 I N 1.373 121.925 120.570 -0.030 0.000 3.176 109 I HA 0.255 4.425 4.170 0.000 0.000 0.339 109 I C 0.664 176.765 176.117 -0.027 0.000 1.505 109 I CA -0.539 60.742 61.300 -0.032 0.000 0.969 109 I CB 0.542 38.527 38.000 -0.024 0.000 1.636 109 I HN 0.547 nan 8.210 nan 0.000 0.523 110 T N -2.584 111.954 114.554 -0.028 0.000 2.897 110 T HA 0.428 4.778 4.350 0.000 0.000 0.294 110 T C -0.151 174.538 174.700 -0.018 0.000 1.004 110 T CA -0.512 61.576 62.100 -0.019 0.000 1.106 110 T CB 1.562 70.421 68.868 -0.016 0.000 0.949 110 T HN 0.260 nan 8.240 nan 0.000 0.520 111 D N 1.588 121.981 120.400 -0.013 0.000 2.264 111 D HA 0.319 4.959 4.640 0.000 0.000 0.250 111 D C 0.880 177.179 176.300 -0.001 0.000 1.113 111 D CA -0.690 53.304 54.000 -0.011 0.000 0.871 111 D CB 0.959 41.751 40.800 -0.014 0.000 1.167 111 D HN 0.499 nan 8.370 nan 0.000 0.447 112 V N 0.828 120.745 119.914 0.006 0.000 3.121 112 V HA 0.288 4.408 4.120 0.000 0.000 0.344 112 V C 0.524 176.625 176.094 0.013 0.000 1.390 112 V CA -0.558 61.752 62.300 0.016 0.000 1.177 112 V CB -0.342 31.502 31.823 0.036 0.000 1.163 112 V HN 0.473 nan 8.190 nan 0.000 0.484 113 T N 6.118 120.673 114.554 0.002 0.000 2.765 113 T HA 0.178 4.528 4.350 0.000 0.000 0.284 113 T C -1.832 172.870 174.700 0.003 0.000 0.946 113 T CA 0.118 62.215 62.100 -0.006 0.000 1.185 113 T CB 0.333 69.187 68.868 -0.024 0.000 0.887 113 T HN 0.545 nan 8.240 nan 0.000 0.532 114 P HA 0.270 nan 4.420 nan 0.000 0.271 114 P C -0.888 176.417 177.300 0.009 0.000 1.220 114 P CA -0.516 62.584 63.100 0.000 0.000 0.768 114 P CB 0.371 32.065 31.700 -0.010 0.000 0.848 115 I N 2.217 122.800 120.570 0.021 0.000 2.447 115 I HA 0.504 4.674 4.170 0.000 0.000 0.287 115 I C -2.405 173.745 176.117 0.056 0.000 1.023 115 I CA -2.950 58.381 61.300 0.051 0.000 1.083 115 I CB 1.127 39.177 38.000 0.082 0.000 1.245 115 I HN 0.145 nan 8.210 nan 0.000 0.434 116 P HA 0.271 nan 4.420 nan 0.000 0.280 116 P C -0.605 176.802 177.300 0.179 0.000 1.244 116 P CA -0.127 62.988 63.100 0.026 0.000 0.784 116 P CB 0.655 32.365 31.700 0.016 0.000 0.913 117 H N 1.767 120.839 119.070 0.003 0.000 2.813 117 H HA 0.220 4.776 4.556 0.000 0.000 0.312 117 H C 0.080 175.410 175.328 0.003 0.000 1.228 117 H CA -0.635 55.415 56.048 0.003 0.000 1.154 117 H CB -1.444 28.319 29.762 0.002 0.000 1.418 117 H HN 0.546 nan 8.280 nan 0.000 0.525 118 N N -0.077 118.691 118.700 0.113 0.000 2.483 118 N HA -0.130 4.610 4.740 0.000 0.000 0.280 118 N C 0.471 176.007 175.510 0.044 0.000 1.315 118 N CA 0.353 53.440 53.050 0.062 0.000 0.637 118 N CB -0.480 38.038 38.487 0.051 0.000 0.893 118 N HN 0.679 nan 8.380 nan 0.000 0.535 119 G N 0.206 109.022 108.800 0.026 0.000 2.482 119 G HA2 0.192 4.152 3.960 0.000 0.000 0.184 119 G HA3 0.192 4.152 3.960 0.000 0.000 0.184 119 G C 0.194 175.099 174.900 0.008 0.000 1.331 119 G CA 0.294 45.401 45.100 0.012 0.000 0.668 119 G HN 0.545 nan 8.290 nan 0.000 0.631 120 C N 1.262 120.565 119.300 0.006 0.000 2.466 120 C HA 0.666 5.126 4.460 0.000 0.000 0.379 120 C C 0.752 175.748 174.990 0.009 0.000 1.251 120 C CA -0.649 58.372 59.018 0.005 0.000 2.263 120 C CB 0.818 28.559 27.740 0.002 0.000 2.511 120 C HN 0.497 nan 8.230 nan 0.000 0.573 121 R N 3.538 124.042 120.500 0.008 0.000 2.242 121 R HA 0.252 4.592 4.340 0.000 0.000 0.334 121 R C -1.865 174.441 176.300 0.010 0.000 1.071 121 R CA -0.674 55.432 56.100 0.009 0.000 0.922 121 R CB 0.300 30.604 30.300 0.007 0.000 1.023 121 R HN 0.631 nan 8.270 nan 0.000 0.458 122 P HA 0.114 nan 4.420 nan 0.000 0.269 122 P C -2.501 174.806 177.300 0.012 0.000 1.209 122 P CA -0.921 62.188 63.100 0.016 0.000 0.776 122 P CB 0.242 31.954 31.700 0.020 0.000 0.876 123 P HA 0.122 nan 4.420 nan 0.000 0.275 123 P C 0.676 177.979 177.300 0.005 0.000 1.228 123 P CA -0.271 62.834 63.100 0.008 0.000 0.786 123 P CB 1.291 32.997 31.700 0.009 0.000 0.927 124 K N 1.289 121.690 120.400 0.002 0.000 2.002 124 K HA -0.173 4.147 4.320 0.000 0.000 0.209 124 K C 1.058 177.655 176.600 -0.004 0.000 1.048 124 K CA 1.003 57.289 56.287 -0.001 0.000 0.930 124 K CB -0.375 32.124 32.500 -0.002 0.000 0.714 124 K HN 0.387 nan 8.250 nan 0.000 0.438 125 K N 0.095 120.493 120.400 -0.003 0.000 1.957 125 K HA -0.235 4.085 4.320 0.000 0.000 0.155 125 K C -0.594 176.000 176.600 -0.010 0.000 1.342 125 K CA 1.879 58.162 56.287 -0.006 0.000 0.382 125 K CB -0.942 31.554 32.500 -0.006 0.000 0.664 125 K HN 0.205 nan 8.250 nan 0.000 0.799 126 R N 1.420 121.909 120.500 -0.018 0.000 2.570 126 R HA 0.090 4.430 4.340 0.000 0.000 0.277 126 R C 1.285 177.573 176.300 -0.020 0.000 1.039 126 R CA 0.577 56.664 56.100 -0.022 0.000 1.065 126 R CB 0.510 30.790 30.300 -0.034 0.000 0.964 126 R HN 0.507 nan 8.270 nan 0.000 0.428 127 R N 2.300 122.790 120.500 -0.017 0.000 2.055 127 R HA 0.036 4.376 4.340 0.000 0.000 0.190 127 R C 0.818 177.108 176.300 -0.016 0.000 1.443 127 R CA 0.492 56.584 56.100 -0.015 0.000 1.188 127 R CB -0.134 30.159 30.300 -0.011 0.000 1.068 127 R HN 0.487 nan 8.270 nan 0.000 0.475 128 V N 0.000 119.905 119.914 -0.014 0.000 2.409 128 V HA 0.000 4.120 4.120 0.000 0.000 0.244 128 V CA 0.000 62.291 62.300 -0.014 0.000 1.235 128 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556