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 3owr_1_B DATA FIRST_RESID 32 DATA SEQUENCE PAYEEAEITK VGAYHRFYSG DKDAITGENI VAEKELDRTN NIDSEHGVAT DATA SEQUENCE AVFTIPAAGG KFTEAERAKV SLSNLVVYVN VSTAARVTPL DGSPKFGVPA DATA SEQUENCE DWTREHKYSV XAADGTKKIW TVKVTLNK 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 32 P HA 0.000 nan 4.420 nan 0.000 0.216 32 P C 0.000 177.311 177.300 0.018 0.000 1.155 32 P CA 0.000 63.109 63.100 0.015 0.000 0.800 32 P CB 0.000 31.707 31.700 0.012 0.000 0.726 33 A N -1.749 121.080 122.820 0.015 0.000 2.067 33 A HA 0.285 4.604 4.320 -0.000 0.000 0.219 33 A C 2.306 179.902 177.584 0.019 0.000 1.158 33 A CA 2.580 54.626 52.037 0.016 0.000 0.661 33 A CB -1.426 17.581 19.000 0.011 0.000 0.801 33 A HN 1.478 nan 8.150 nan 0.000 0.452 34 Y N -0.234 120.078 120.300 0.019 0.000 2.583 34 Y HA 0.057 4.607 4.550 -0.000 0.000 0.293 34 Y C 1.829 177.746 175.900 0.028 0.000 1.157 34 Y CA 1.187 59.300 58.100 0.021 0.000 1.315 34 Y CB -0.667 37.804 38.460 0.018 0.000 1.021 34 Y HN 0.651 nan 8.280 nan 0.000 0.536 35 E N -0.246 119.972 120.200 0.030 0.000 2.476 35 E HA 0.059 4.409 4.350 -0.000 0.000 0.199 35 E C -0.373 176.257 176.600 0.050 0.000 1.021 35 E CA -0.054 56.369 56.400 0.037 0.000 0.907 35 E CB 0.327 30.046 29.700 0.031 0.000 0.974 35 E HN 0.777 nan 8.360 nan 0.000 0.489 36 E N 1.038 121.267 120.200 0.049 0.000 2.290 36 E HA 0.256 4.606 4.350 -0.000 0.000 0.277 36 E C -0.352 176.298 176.600 0.083 0.000 1.035 36 E CA -0.182 56.257 56.400 0.065 0.000 0.873 36 E CB 1.101 30.830 29.700 0.048 0.000 1.029 36 E HN 0.068 nan 8.360 nan 0.000 0.419 37 A N 4.468 127.369 122.820 0.134 0.000 3.105 37 A HA 0.138 4.458 4.320 -0.000 0.000 0.297 37 A C -0.406 177.364 177.584 0.311 0.000 0.977 37 A CA -0.565 51.583 52.037 0.186 0.000 1.020 37 A CB 0.307 19.430 19.000 0.204 0.000 1.098 37 A HN 0.401 nan 8.150 nan 0.000 0.497 38 E N 0.126 120.427 120.200 0.168 0.000 2.242 38 E HA 0.447 4.797 4.350 -0.000 0.000 0.275 38 E C -0.605 175.779 176.600 -0.360 0.000 1.002 38 E CA -0.388 56.079 56.400 0.112 0.000 0.841 38 E CB 1.834 31.595 29.700 0.101 0.000 1.109 38 E HN 0.488 nan 8.360 nan 0.000 0.394 39 I N 1.595 121.553 120.570 -1.020 0.000 2.342 39 I HA 0.062 4.232 4.170 -0.000 0.000 0.291 39 I C 1.265 177.059 176.117 -0.538 0.000 1.010 39 I CA 0.027 60.767 61.300 -0.934 0.000 1.308 39 I CB 1.034 38.228 38.000 -1.344 0.000 1.400 39 I HN 0.542 nan 8.210 nan 0.000 0.488 40 T N 1.630 115.987 114.554 -0.328 0.000 3.040 40 T HA 0.263 4.613 4.350 -0.000 0.000 0.266 40 T C 0.199 174.801 174.700 -0.163 0.000 1.005 40 T CA -0.279 61.711 62.100 -0.183 0.000 0.906 40 T CB 0.272 69.072 68.868 -0.115 0.000 1.082 40 T HN 0.573 nan 8.240 nan 0.000 0.531 41 K N 0.589 120.855 120.400 -0.224 0.000 2.589 41 K HA 0.539 4.859 4.320 -0.000 0.000 0.265 41 K C -2.346 174.064 176.600 -0.317 0.000 0.935 41 K CA -0.683 55.479 56.287 -0.208 0.000 0.850 41 K CB 2.530 34.947 32.500 -0.137 0.000 1.372 41 K HN -0.011 nan 8.250 nan 0.000 0.420 42 V N 2.270 121.999 119.914 -0.308 0.000 2.444 42 V HA 0.708 4.828 4.120 -0.000 0.000 0.294 42 V C 0.239 176.112 176.094 -0.368 0.000 1.022 42 V CA -0.466 61.606 62.300 -0.381 0.000 0.850 42 V CB 1.377 33.055 31.823 -0.241 0.000 0.992 42 V HN 0.880 nan 8.190 nan 0.000 0.426 43 G N 2.687 110.981 108.800 -0.842 0.000 2.630 43 G HA2 0.910 4.870 3.960 -0.000 0.000 0.296 43 G HA3 0.910 4.870 3.960 -0.000 0.000 0.296 43 G C -1.127 173.342 174.900 -0.719 0.000 1.285 43 G CA -0.369 44.254 45.100 -0.796 0.000 0.958 43 G HN 1.143 nan 8.290 nan 0.000 0.479 44 A N -0.610 121.770 122.820 -0.733 0.000 2.515 44 A HA 0.790 5.110 4.320 -0.000 0.000 0.298 44 A C -1.999 175.315 177.584 -0.450 0.000 1.059 44 A CA -0.598 51.017 52.037 -0.702 0.000 0.698 44 A CB 1.319 19.459 19.000 -1.434 0.000 1.289 44 A HN 0.633 nan 8.150 nan 0.000 0.404 45 Y N -0.048 120.157 120.300 -0.159 0.000 2.446 45 Y HA 0.515 5.065 4.550 -0.000 0.000 0.345 45 Y C 0.075 175.963 175.900 -0.019 0.000 0.984 45 Y CA -0.144 57.908 58.100 -0.081 0.000 1.058 45 Y CB 2.108 40.531 38.460 -0.062 0.000 1.220 45 Y HN 0.876 nan 8.280 nan 0.000 0.455 46 H N 3.454 122.586 119.070 0.103 0.000 2.594 46 H HA 0.451 5.007 4.556 -0.000 0.000 0.304 46 H C -0.792 174.693 175.328 0.262 0.000 1.068 46 H CA -0.697 55.442 56.048 0.151 0.000 1.308 46 H CB 0.611 30.454 29.762 0.135 0.000 1.409 46 H HN 0.617 nan 8.280 nan 0.000 0.460 47 R N 5.254 125.611 120.500 -0.238 0.000 2.514 47 R HA 0.433 4.773 4.340 -0.000 0.000 0.301 47 R C -1.533 174.560 176.300 -0.346 0.000 0.962 47 R CA -0.766 55.169 56.100 -0.275 0.000 0.882 47 R CB 0.630 30.778 30.300 -0.254 0.000 1.143 47 R HN 0.569 nan 8.270 nan 0.000 0.452 48 F N 1.055 120.744 119.950 -0.435 0.000 2.619 48 F HA 0.448 4.975 4.527 -0.000 0.000 0.308 48 F C -1.821 173.800 175.800 -0.298 0.000 1.097 48 F CA -1.446 56.361 58.000 -0.323 0.000 0.953 48 F CB 0.532 39.468 39.000 -0.106 0.000 1.287 48 F HN 0.270 nan 8.300 nan 0.000 0.446 49 Y N 0.798 121.155 120.300 0.094 0.000 2.307 49 Y HA 0.574 5.124 4.550 -0.000 0.000 0.324 49 Y C 0.765 176.740 175.900 0.124 0.000 1.238 49 Y CA -0.373 57.748 58.100 0.034 0.000 1.280 49 Y CB 1.569 40.053 38.460 0.041 0.000 1.248 49 Y HN 0.842 nan 8.280 nan 0.000 0.508 50 S N -0.025 115.812 115.700 0.229 0.000 2.638 50 S HA 0.491 4.961 4.470 -0.000 0.000 0.298 50 S C 1.142 175.827 174.600 0.142 0.000 1.111 50 S CA -0.204 58.107 58.200 0.186 0.000 1.027 50 S CB 1.054 64.331 63.200 0.128 0.000 1.064 50 S HN 0.936 nan 8.310 nan 0.000 0.525 51 G N 1.373 110.238 108.800 0.109 0.000 2.534 51 G HA2 0.042 4.002 3.960 -0.000 0.000 0.217 51 G HA3 0.042 4.002 3.960 -0.000 0.000 0.217 51 G C 0.044 174.977 174.900 0.054 0.000 1.128 51 G CA 0.141 45.283 45.100 0.069 0.000 0.784 51 G HN 0.680 nan 8.290 nan 0.000 0.542 52 D N 0.850 121.286 120.400 0.061 0.000 2.345 52 D HA 0.296 4.936 4.640 -0.000 0.000 0.247 52 D C 0.244 176.566 176.300 0.038 0.000 1.108 52 D CA 0.278 54.305 54.000 0.045 0.000 0.894 52 D CB 1.155 41.983 40.800 0.046 0.000 1.203 52 D HN -0.079 nan 8.370 nan 0.000 0.430 53 K N 1.365 121.781 120.400 0.026 0.000 2.138 53 K HA 0.189 4.509 4.320 -0.000 0.000 0.263 53 K C -0.345 176.263 176.600 0.013 0.000 0.965 53 K CA -0.740 55.559 56.287 0.019 0.000 0.868 53 K CB 1.384 33.892 32.500 0.013 0.000 1.083 53 K HN 0.324 nan 8.250 nan 0.000 0.443 54 D N 1.823 122.229 120.400 0.009 0.000 2.358 54 D HA 0.099 4.739 4.640 -0.000 0.000 0.258 54 D C 0.880 177.181 176.300 0.001 0.000 1.223 54 D CA 0.006 54.007 54.000 0.002 0.000 0.886 54 D CB 1.177 41.975 40.800 -0.004 0.000 1.120 54 D HN 0.530 nan 8.370 nan 0.000 0.482 55 A N 5.140 127.960 122.820 0.001 0.000 1.940 55 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 55 A C 2.033 179.616 177.584 -0.002 0.000 1.176 55 A CA 0.905 52.942 52.037 0.000 0.000 0.631 55 A CB -0.287 18.713 19.000 0.000 0.000 0.814 55 A HN 0.700 nan 8.150 nan 0.000 0.446 56 I N 0.017 120.584 120.570 -0.005 0.000 2.716 56 I HA -0.088 4.082 4.170 -0.000 0.000 0.259 56 I C 2.391 178.504 176.117 -0.007 0.000 1.172 56 I CA 2.045 63.341 61.300 -0.006 0.000 1.478 56 I CB -1.446 36.549 38.000 -0.009 0.000 1.104 56 I HN 0.580 nan 8.210 nan 0.000 0.439 57 T N -3.289 111.262 114.554 -0.006 0.000 2.969 57 T HA 0.303 4.653 4.350 -0.000 0.000 0.250 57 T C 1.651 176.349 174.700 -0.002 0.000 1.021 57 T CA 0.710 62.807 62.100 -0.005 0.000 1.003 57 T CB 0.623 69.486 68.868 -0.007 0.000 1.040 57 T HN 0.352 nan 8.240 nan 0.000 0.492 58 G N 1.073 109.872 108.800 -0.001 0.000 2.184 58 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.264 58 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.264 58 G C -0.055 174.847 174.900 0.003 0.000 0.975 58 G CA 0.325 45.426 45.100 0.001 0.000 0.642 58 G HN 0.620 nan 8.290 nan 0.000 0.536 59 E N 0.439 120.643 120.200 0.006 0.000 2.250 59 E HA 0.374 4.724 4.350 -0.000 0.000 0.269 59 E C 0.523 177.138 176.600 0.025 0.000 1.018 59 E CA -0.826 55.583 56.400 0.014 0.000 0.873 59 E CB 0.443 30.154 29.700 0.018 0.000 1.134 59 E HN 0.377 nan 8.360 nan 0.000 0.403 60 N N 0.642 119.367 118.700 0.041 0.000 2.412 60 N HA 0.030 4.770 4.740 -0.000 0.000 0.254 60 N C -0.124 175.434 175.510 0.081 0.000 1.232 60 N CA 0.237 53.328 53.050 0.069 0.000 0.880 60 N CB 0.299 38.842 38.487 0.093 0.000 1.076 60 N HN 0.296 nan 8.380 nan 0.000 0.458 61 I N 1.655 122.256 120.570 0.051 0.000 2.692 61 I HA 0.022 4.192 4.170 -0.000 0.000 0.284 61 I C -0.211 175.880 176.117 -0.043 0.000 1.159 61 I CA -0.048 61.252 61.300 -0.001 0.000 1.423 61 I CB 0.429 38.424 38.000 -0.008 0.000 1.380 61 I HN 0.135 nan 8.210 nan 0.000 0.580 62 V N 6.097 125.925 119.914 -0.144 0.000 2.531 62 V HA 0.758 4.878 4.120 -0.000 0.000 0.301 62 V C 0.003 175.846 176.094 -0.418 0.000 1.034 62 V CA -0.458 61.648 62.300 -0.324 0.000 0.865 62 V CB 1.411 33.040 31.823 -0.325 0.000 0.995 62 V HN 0.873 nan 8.190 nan 0.000 0.424 63 A N 4.311 126.705 122.820 -0.710 0.000 2.435 63 A HA 1.043 5.363 4.320 -0.000 0.000 0.296 63 A C -0.746 176.360 177.584 -0.795 0.000 1.147 63 A CA -0.650 50.968 52.037 -0.697 0.000 0.775 63 A CB 1.994 20.606 19.000 -0.646 0.000 1.340 63 A HN 0.959 nan 8.150 nan 0.000 0.427 64 E N 0.546 120.519 120.200 -0.378 0.000 2.366 64 E HA 0.569 4.919 4.350 -0.000 0.000 0.278 64 E C -1.662 175.026 176.600 0.145 0.000 0.923 64 E CA -1.077 55.270 56.400 -0.088 0.000 0.761 64 E CB 1.765 31.367 29.700 -0.163 0.000 1.231 64 E HN 0.255 nan 8.360 nan 0.000 0.443 65 K N 2.021 122.548 120.400 0.211 0.000 2.323 65 K HA 0.263 4.583 4.320 -0.000 0.000 0.259 65 K C -0.913 175.622 176.600 -0.108 0.000 0.947 65 K CA -0.657 55.612 56.287 -0.030 0.000 0.819 65 K CB 2.126 34.301 32.500 -0.541 0.000 1.109 65 K HN 0.666 nan 8.250 nan 0.000 0.429 66 E N 3.822 123.816 120.200 -0.343 0.000 2.316 66 E HA 0.129 4.479 4.350 -0.000 0.000 0.275 66 E C -0.382 175.987 176.600 -0.385 0.000 1.029 66 E CA -0.361 55.587 56.400 -0.752 0.000 0.871 66 E CB 0.645 29.855 29.700 -0.816 0.000 1.022 66 E HN 0.365 nan 8.360 nan 0.000 0.418 67 L N 3.548 124.552 121.223 -0.364 0.000 2.417 67 L HA 0.166 4.506 4.340 -0.000 0.000 0.268 67 L C 0.353 177.189 176.870 -0.056 0.000 1.158 67 L CA -0.609 54.120 54.840 -0.186 0.000 0.819 67 L CB 0.532 42.450 42.059 -0.236 0.000 1.112 67 L HN 0.556 nan 8.230 nan 0.000 0.458 68 D N 2.026 122.444 120.400 0.030 0.000 2.372 68 D HA 0.265 4.905 4.640 -0.000 0.000 0.243 68 D C 0.023 176.417 176.300 0.157 0.000 1.121 68 D CA 0.102 54.138 54.000 0.060 0.000 0.898 68 D CB 0.971 41.795 40.800 0.040 0.000 1.202 68 D HN 0.439 nan 8.370 nan 0.000 0.428 69 R N -1.040 119.514 120.500 0.090 0.000 2.740 69 R HA 0.627 4.967 4.340 -0.000 0.000 0.273 69 R C -1.251 175.001 176.300 -0.080 0.000 0.998 69 R CA -0.803 55.314 56.100 0.028 0.000 0.900 69 R CB 1.523 31.898 30.300 0.125 0.000 1.223 69 R HN 0.405 nan 8.270 nan 0.000 0.466 70 T N -0.544 113.899 114.554 -0.184 0.000 2.863 70 T HA 0.480 4.830 4.350 -0.000 0.000 0.285 70 T C -0.619 173.951 174.700 -0.217 0.000 1.009 70 T CA -0.881 61.126 62.100 -0.155 0.000 0.989 70 T CB 1.481 70.277 68.868 -0.119 0.000 1.004 70 T HN 0.721 nan 8.240 nan 0.000 0.455 71 N N 2.120 120.731 118.700 -0.149 0.000 2.269 71 N HA 0.411 5.151 4.740 -0.000 0.000 0.304 71 N C -1.309 174.151 175.510 -0.083 0.000 1.072 71 N CA -0.937 52.029 53.050 -0.141 0.000 0.802 71 N CB 1.488 39.904 38.487 -0.119 0.000 1.348 71 N HN 0.643 nan 8.380 nan 0.000 0.484 72 N N 3.048 121.712 118.700 -0.060 0.000 2.540 72 N HA 0.328 5.068 4.740 -0.000 0.000 0.275 72 N C -1.662 173.864 175.510 0.027 0.000 1.053 72 N CA -0.270 52.771 53.050 -0.015 0.000 0.876 72 N CB 0.874 39.353 38.487 -0.014 0.000 1.284 72 N HN 0.521 nan 8.380 nan 0.000 0.518 73 I N 1.938 122.537 120.570 0.048 0.000 2.355 73 I HA 0.159 4.329 4.170 -0.000 0.000 0.288 73 I C -0.206 175.996 176.117 0.142 0.000 0.999 73 I CA -0.752 60.621 61.300 0.123 0.000 1.163 73 I CB 1.555 39.615 38.000 0.099 0.000 1.316 73 I HN 0.333 nan 8.210 nan 0.000 0.454 74 D N 4.697 125.203 120.400 0.175 0.000 2.485 74 D HA 0.109 4.749 4.640 -0.000 0.000 0.221 74 D C 0.931 177.274 176.300 0.072 0.000 1.112 74 D CA 0.070 54.134 54.000 0.107 0.000 0.911 74 D CB 1.325 42.198 40.800 0.122 0.000 1.019 74 D HN 0.455 nan 8.370 nan 0.000 0.516 75 S N 3.151 118.902 115.700 0.084 0.000 2.356 75 S HA -0.159 4.311 4.470 -0.000 0.000 0.223 75 S C 1.621 176.130 174.600 -0.151 0.000 1.032 75 S CA 0.914 59.161 58.200 0.079 0.000 1.005 75 S CB -0.086 63.192 63.200 0.129 0.000 0.867 75 S HN 0.505 nan 8.310 nan 0.000 0.449 76 E N 0.505 120.575 120.200 -0.218 0.000 2.086 76 E HA -0.203 4.147 4.350 -0.000 0.000 0.200 76 E C 1.363 177.687 176.600 -0.459 0.000 1.012 76 E CA 1.732 57.896 56.400 -0.393 0.000 0.812 76 E CB -0.340 28.977 29.700 -0.638 0.000 0.743 76 E HN 0.797 nan 8.360 nan 0.000 0.453 77 H N -1.961 117.013 119.070 -0.160 0.000 2.586 77 H HA 0.283 4.839 4.556 -0.000 0.000 0.273 77 H C 0.827 175.946 175.328 -0.348 0.000 0.997 77 H CA 0.220 56.152 56.048 -0.193 0.000 1.177 77 H CB 0.862 30.558 29.762 -0.111 0.000 1.471 77 H HN 0.258 nan 8.280 nan 0.000 0.538 78 G N 1.367 109.823 108.800 -0.573 0.000 2.314 78 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.292 78 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.292 78 G C -0.437 174.126 174.900 -0.561 0.000 1.059 78 G CA 0.395 44.697 45.100 -1.330 0.000 0.982 78 G HN 0.252 nan 8.290 nan 0.000 0.505 79 V N -0.250 119.597 119.914 -0.112 0.000 2.443 79 V HA 0.805 4.925 4.120 -0.000 0.000 0.293 79 V C 0.365 176.685 176.094 0.377 0.000 1.021 79 V CA -0.379 62.039 62.300 0.198 0.000 0.848 79 V CB 1.761 33.655 31.823 0.119 0.000 0.998 79 V HN 1.316 nan 8.190 nan 0.000 0.424 80 A N 3.573 126.659 122.820 0.443 0.000 2.285 80 A HA 0.814 5.134 4.320 -0.000 0.000 0.310 80 A C 0.192 177.865 177.584 0.148 0.000 1.266 80 A CA -0.381 51.822 52.037 0.277 0.000 0.832 80 A CB 0.906 20.015 19.000 0.183 0.000 1.163 80 A HN 0.907 nan 8.150 nan 0.000 0.499 81 T N -0.442 114.152 114.554 0.068 0.000 2.888 81 T HA 0.858 5.208 4.350 -0.000 0.000 0.284 81 T C -0.321 174.314 174.700 -0.109 0.000 1.017 81 T CA -0.159 61.945 62.100 0.007 0.000 1.022 81 T CB 1.809 70.684 68.868 0.012 0.000 1.013 81 T HN 1.782 nan 8.240 nan 0.000 0.465 82 A N 1.792 124.488 122.820 -0.207 0.000 2.486 82 A HA 0.728 5.048 4.320 -0.000 0.000 0.300 82 A C -1.082 176.162 177.584 -0.566 0.000 1.048 82 A CA -0.832 50.920 52.037 -0.475 0.000 0.696 82 A CB 1.869 20.437 19.000 -0.719 0.000 1.278 82 A HN 0.936 nan 8.150 nan 0.000 0.405 83 V N 2.007 121.558 119.914 -0.605 0.000 2.409 83 V HA 0.589 4.709 4.120 -0.000 0.000 0.291 83 V C -1.150 174.607 176.094 -0.562 0.000 1.020 83 V CA -0.305 61.735 62.300 -0.434 0.000 0.848 83 V CB 0.880 32.579 31.823 -0.207 0.000 0.990 83 V HN 0.684 nan 8.190 nan 0.000 0.430 84 F N 2.357 122.283 119.950 -0.041 0.000 2.458 84 F HA 0.779 5.306 4.527 -0.000 0.000 0.330 84 F C 0.700 176.483 175.800 -0.027 0.000 1.082 84 F CA -0.576 57.395 58.000 -0.049 0.000 0.995 84 F CB 2.245 41.209 39.000 -0.059 0.000 1.170 84 F HN 0.561 nan 8.300 nan 0.000 0.478 85 T N -0.407 114.254 114.554 0.177 0.000 2.916 85 T HA 0.754 5.104 4.350 -0.000 0.000 0.292 85 T C -0.684 174.069 174.700 0.089 0.000 1.055 85 T CA -0.800 61.359 62.100 0.099 0.000 1.009 85 T CB 1.567 70.468 68.868 0.055 0.000 1.118 85 T HN 0.381 nan 8.240 nan 0.000 0.497 86 I N 2.685 123.300 120.570 0.075 0.000 2.315 86 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 86 I C -2.132 174.054 176.117 0.116 0.000 1.006 86 I CA -2.345 59.011 61.300 0.094 0.000 1.265 86 I CB 1.067 39.122 38.000 0.091 0.000 1.387 86 I HN 0.455 nan 8.210 nan 0.000 0.475 87 P HA 0.018 nan 4.420 nan 0.000 0.269 87 P C -0.284 177.147 177.300 0.218 0.000 1.211 87 P CA -0.207 62.975 63.100 0.137 0.000 0.781 87 P CB 0.480 32.228 31.700 0.081 0.000 0.877 88 A N 2.078 124.981 122.820 0.138 0.000 2.386 88 A HA 0.461 4.781 4.320 -0.000 0.000 0.246 88 A C 0.485 178.159 177.584 0.149 0.000 1.089 88 A CA 0.080 52.176 52.037 0.098 0.000 0.790 88 A CB -0.544 18.489 19.000 0.054 0.000 1.042 88 A HN 0.642 nan 8.150 nan 0.000 0.497 89 A N 0.197 123.029 122.820 0.020 0.000 2.565 89 A HA 0.485 4.805 4.320 -0.000 0.000 0.237 89 A C 0.815 178.459 177.584 0.100 0.000 1.053 89 A CA 0.772 52.793 52.037 -0.026 0.000 0.755 89 A CB -0.529 18.407 19.000 -0.106 0.000 0.980 89 A HN 1.959 nan 8.150 nan 0.000 0.506 90 G N 0.198 109.108 108.800 0.183 0.000 3.022 90 G HA2 0.539 4.499 3.960 -0.000 0.000 0.284 90 G HA3 0.539 4.499 3.960 -0.000 0.000 0.284 90 G C 0.935 175.922 174.900 0.144 0.000 1.375 90 G CA 0.165 45.364 45.100 0.164 0.000 0.902 90 G HN 1.302 nan 8.290 nan 0.000 0.538 91 G N 0.059 108.930 108.800 0.117 0.000 2.833 91 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.226 91 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.226 91 G C 1.094 176.063 174.900 0.116 0.000 1.228 91 G CA 1.464 46.623 45.100 0.098 0.000 0.779 91 G HN 0.556 nan 8.290 nan 0.000 0.651 92 K N -0.728 119.772 120.400 0.167 0.000 2.537 92 K HA 0.285 4.605 4.320 -0.000 0.000 0.206 92 K C -0.943 175.840 176.600 0.306 0.000 1.041 92 K CA -0.544 55.861 56.287 0.196 0.000 1.090 92 K CB 0.653 33.260 32.500 0.179 0.000 0.833 92 K HN 0.217 nan 8.250 nan 0.000 0.493 93 F N 2.616 122.610 119.950 0.073 0.000 2.359 93 F HA 0.185 4.712 4.527 -0.000 0.000 0.369 93 F C 0.302 176.074 175.800 -0.046 0.000 1.084 93 F CA -1.068 56.931 58.000 0.000 0.000 1.096 93 F CB 0.369 39.388 39.000 0.031 0.000 1.335 93 F HN -0.055 nan 8.300 nan 0.000 0.457 94 T N 1.262 115.634 114.554 -0.304 0.000 2.847 94 T HA 0.262 4.612 4.350 -0.000 0.000 0.279 94 T C 1.069 175.481 174.700 -0.480 0.000 0.984 94 T CA -0.491 61.434 62.100 -0.292 0.000 0.988 94 T CB 1.075 69.844 68.868 -0.166 0.000 1.040 94 T HN 0.635 nan 8.240 nan 0.000 0.528 95 E N 0.694 120.712 120.200 -0.303 0.000 2.110 95 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 95 E C 2.442 178.885 176.600 -0.261 0.000 0.988 95 E CA 1.099 57.332 56.400 -0.278 0.000 0.804 95 E CB -0.495 29.108 29.700 -0.162 0.000 0.745 95 E HN 0.796 nan 8.360 nan 0.000 0.458 96 A N 1.789 124.486 122.820 -0.205 0.000 1.902 96 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 96 A C 2.120 179.584 177.584 -0.199 0.000 1.181 96 A CA 1.785 53.729 52.037 -0.156 0.000 0.623 96 A CB -0.381 18.561 19.000 -0.097 0.000 0.818 96 A HN 0.137 nan 8.150 nan 0.000 0.443 97 E N 0.045 120.063 120.200 -0.304 0.000 2.152 97 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 97 E C 2.138 178.484 176.600 -0.422 0.000 0.983 97 E CA 1.082 57.274 56.400 -0.347 0.000 0.818 97 E CB -0.223 29.171 29.700 -0.511 0.000 0.758 97 E HN 0.596 nan 8.360 nan 0.000 0.467 98 R N -0.229 119.899 120.500 -0.620 0.000 2.105 98 R HA -0.063 4.277 4.340 -0.000 0.000 0.239 98 R C 2.217 178.366 176.300 -0.252 0.000 1.135 98 R CA 1.184 57.004 56.100 -0.466 0.000 0.967 98 R CB -0.397 29.636 30.300 -0.445 0.000 0.861 98 R HN 0.169 nan 8.270 nan 0.000 0.442 99 A N 1.156 123.854 122.820 -0.203 0.000 2.172 99 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 99 A C 1.555 179.086 177.584 -0.088 0.000 1.154 99 A CA 1.079 53.046 52.037 -0.118 0.000 0.701 99 A CB -0.085 18.862 19.000 -0.089 0.000 0.789 99 A HN 0.214 nan 8.150 nan 0.000 0.465 100 K N -0.421 119.910 120.400 -0.114 0.000 2.393 100 K HA 0.182 4.502 4.320 -0.000 0.000 0.193 100 K C -0.191 176.372 176.600 -0.060 0.000 1.026 100 K CA -0.136 56.134 56.287 -0.028 0.000 1.064 100 K CB 0.400 32.945 32.500 0.076 0.000 0.833 100 K HN 0.264 nan 8.250 nan 0.000 0.521 101 V N 1.848 121.595 119.914 -0.277 0.000 2.540 101 V HA 0.009 4.129 4.120 -0.000 0.000 0.297 101 V C 0.207 176.300 176.094 -0.002 0.000 1.024 101 V CA 0.181 62.320 62.300 -0.268 0.000 1.105 101 V CB 0.966 32.627 31.823 -0.269 0.000 0.938 101 V HN 0.123 nan 8.190 nan 0.000 0.482 102 S N 3.910 119.678 115.700 0.112 0.000 2.543 102 S HA 0.462 4.932 4.470 -0.000 0.000 0.271 102 S C 0.367 175.071 174.600 0.174 0.000 1.148 102 S CA -0.780 57.498 58.200 0.129 0.000 0.914 102 S CB 1.502 64.779 63.200 0.128 0.000 1.096 102 S HN 0.568 nan 8.310 nan 0.000 0.471 103 L N 3.268 124.595 121.223 0.174 0.000 2.261 103 L HA -0.078 4.262 4.340 -0.000 0.000 0.216 103 L C 2.582 179.607 176.870 0.258 0.000 1.114 103 L CA 1.658 56.640 54.840 0.236 0.000 0.777 103 L CB -0.538 41.657 42.059 0.228 0.000 0.910 103 L HN 0.882 nan 8.230 nan 0.000 0.440 104 S N -1.103 114.712 115.700 0.192 0.000 2.507 104 S HA -0.138 4.332 4.470 -0.000 0.000 0.235 104 S C 0.937 175.645 174.600 0.180 0.000 0.988 104 S CA 0.961 59.261 58.200 0.166 0.000 0.944 104 S CB -0.232 63.042 63.200 0.124 0.000 0.762 104 S HN 0.516 nan 8.310 nan 0.000 0.526 105 N N -0.364 118.464 118.700 0.214 0.000 2.732 105 N HA 0.372 5.112 4.740 -0.000 0.000 0.230 105 N C -1.633 174.017 175.510 0.234 0.000 1.487 105 N CA -0.339 52.836 53.050 0.208 0.000 0.765 105 N CB 0.627 39.223 38.487 0.182 0.000 1.384 105 N HN 0.282 nan 8.380 nan 0.000 0.530 106 L N 0.872 122.267 121.223 0.288 0.000 2.362 106 L HA 0.675 5.015 4.340 -0.000 0.000 0.271 106 L C -0.896 176.109 176.870 0.225 0.000 1.002 106 L CA -0.887 54.090 54.840 0.229 0.000 0.818 106 L CB 2.020 44.186 42.059 0.179 0.000 1.298 106 L HN 0.009 nan 8.230 nan 0.000 0.420 107 V N 5.311 125.303 119.914 0.130 0.000 2.408 107 V HA 0.387 4.507 4.120 -0.000 0.000 0.267 107 V C -0.112 176.001 176.094 0.032 0.000 1.047 107 V CA -0.417 61.965 62.300 0.138 0.000 0.937 107 V CB 1.154 33.060 31.823 0.139 0.000 0.999 107 V HN 0.518 nan 8.190 nan 0.000 0.472 108 V N 6.450 126.368 119.914 0.007 0.000 2.581 108 V HA 0.600 4.720 4.120 -0.000 0.000 0.303 108 V C -0.607 175.592 176.094 0.175 0.000 1.041 108 V CA -0.668 61.517 62.300 -0.193 0.000 0.907 108 V CB 1.713 33.003 31.823 -0.888 0.000 0.994 108 V HN 0.863 nan 8.190 nan 0.000 0.442 109 Y N 3.600 123.854 120.300 -0.077 0.000 2.576 109 Y HA 0.920 5.470 4.550 -0.000 0.000 0.346 109 Y C -0.683 174.957 175.900 -0.433 0.000 1.018 109 Y CA -1.453 56.547 58.100 -0.166 0.000 1.050 109 Y CB 1.853 40.276 38.460 -0.063 0.000 1.280 109 Y HN 0.494 nan 8.280 nan 0.000 0.474 110 V N -0.007 119.564 119.914 -0.571 0.000 2.962 110 V HA 0.651 4.771 4.120 -0.000 0.000 0.313 110 V C -1.390 174.536 176.094 -0.281 0.000 1.099 110 V CA -1.093 60.838 62.300 -0.614 0.000 0.971 110 V CB 1.972 33.212 31.823 -0.972 0.000 1.028 110 V HN 0.864 nan 8.190 nan 0.000 0.430 111 N N 1.723 120.287 118.700 -0.226 0.000 2.430 111 N HA 0.751 5.491 4.740 -0.000 0.000 0.292 111 N C -0.244 175.127 175.510 -0.231 0.000 1.051 111 N CA -0.245 52.713 53.050 -0.153 0.000 0.917 111 N CB 1.919 40.358 38.487 -0.079 0.000 1.164 111 N HN 1.062 nan 8.380 nan 0.000 0.484 112 V N -1.325 118.479 119.914 -0.182 0.000 3.113 112 V HA 0.642 4.762 4.120 -0.000 0.000 0.316 112 V C 0.464 176.497 176.094 -0.102 0.000 1.125 112 V CA -0.935 61.255 62.300 -0.182 0.000 1.026 112 V CB 1.361 33.086 31.823 -0.163 0.000 1.080 112 V HN 0.537 nan 8.190 nan 0.000 0.444 113 S N 1.051 116.707 115.700 -0.073 0.000 2.558 113 S HA 0.145 4.615 4.470 -0.000 0.000 0.287 113 S C 0.476 175.065 174.600 -0.020 0.000 1.321 113 S CA 0.042 58.224 58.200 -0.030 0.000 1.048 113 S CB 0.028 63.230 63.200 0.004 0.000 0.844 113 S HN 0.980 nan 8.310 nan 0.000 0.512 114 T N 2.856 117.403 114.554 -0.012 0.000 2.866 114 T HA 0.317 4.667 4.350 -0.000 0.000 0.293 114 T C 1.267 175.967 174.700 0.002 0.000 1.005 114 T CA 0.732 62.827 62.100 -0.007 0.000 1.162 114 T CB -0.001 68.865 68.868 -0.005 0.000 0.968 114 T HN 1.180 nan 8.240 nan 0.000 0.530 115 A N 1.405 124.226 122.820 0.002 0.000 3.396 115 A HA -0.030 4.290 4.320 -0.000 0.000 0.267 115 A C 0.894 178.489 177.584 0.018 0.000 1.139 115 A CA 0.691 52.734 52.037 0.010 0.000 1.115 115 A CB -2.102 16.905 19.000 0.012 0.000 1.133 115 A HN 1.558 nan 8.150 nan 0.000 0.920 116 A N -0.944 121.885 122.820 0.016 0.000 2.304 116 A HA 0.859 5.179 4.320 -0.000 0.000 0.271 116 A C 0.547 178.151 177.584 0.034 0.000 1.091 116 A CA 1.051 53.106 52.037 0.030 0.000 0.812 116 A CB 0.316 19.333 19.000 0.028 0.000 1.056 116 A HN 2.282 nan 8.150 nan 0.000 0.489 117 R N 0.289 120.823 120.500 0.056 0.000 2.686 117 R HA 0.656 4.995 4.340 -0.000 0.000 0.286 117 R C -1.165 175.198 176.300 0.105 0.000 0.969 117 R CA -0.436 55.706 56.100 0.069 0.000 0.898 117 R CB 0.951 31.290 30.300 0.066 0.000 1.183 117 R HN 1.062 nan 8.270 nan 0.000 0.456 118 V N 1.890 121.883 119.914 0.130 0.000 2.427 118 V HA 0.654 4.774 4.120 -0.000 0.000 0.286 118 V C 0.056 176.288 176.094 0.229 0.000 1.034 118 V CA -0.593 61.833 62.300 0.210 0.000 0.893 118 V CB 1.897 33.879 31.823 0.265 0.000 0.982 118 V HN 0.928 nan 8.190 nan 0.000 0.452 119 T N 6.898 121.606 114.554 0.258 0.000 2.815 119 T HA 0.423 4.773 4.350 -0.000 0.000 0.289 119 T C -2.743 172.090 174.700 0.221 0.000 1.000 119 T CA -1.240 60.978 62.100 0.196 0.000 0.958 119 T CB 1.835 70.778 68.868 0.126 0.000 0.944 119 T HN 0.399 nan 8.240 nan 0.000 0.442 120 P HA 0.322 nan 4.420 nan 0.000 0.271 120 P C -0.723 176.467 177.300 -0.183 0.000 1.216 120 P CA -0.327 62.690 63.100 -0.138 0.000 0.776 120 P CB 0.562 32.182 31.700 -0.133 0.000 0.881 121 L N 2.085 123.123 121.223 -0.307 0.000 2.322 121 L HA 0.430 4.770 4.340 -0.000 0.000 0.269 121 L C 0.251 177.006 176.870 -0.192 0.000 1.012 121 L CA -0.943 53.791 54.840 -0.176 0.000 0.815 121 L CB 0.794 42.790 42.059 -0.106 0.000 1.295 121 L HN 0.324 nan 8.230 nan 0.000 0.438 122 D N 1.915 122.246 120.400 -0.115 0.000 2.686 122 D HA -0.185 4.455 4.640 -0.000 0.000 0.235 122 D C 1.049 177.281 176.300 -0.113 0.000 1.160 122 D CA 1.410 55.355 54.000 -0.091 0.000 0.645 122 D CB -1.088 39.672 40.800 -0.067 0.000 1.039 122 D HN 1.067 nan 8.370 nan 0.000 0.423 123 G N -0.852 107.867 108.800 -0.135 0.000 2.168 123 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.257 123 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.257 123 G C 0.511 175.244 174.900 -0.277 0.000 0.997 123 G CA 0.554 45.559 45.100 -0.159 0.000 0.708 123 G HN 0.576 nan 8.290 nan 0.000 0.520 124 S N 1.915 117.390 115.700 -0.376 0.000 2.560 124 S HA 0.425 4.895 4.470 -0.000 0.000 0.284 124 S C -1.029 173.244 174.600 -0.546 0.000 1.327 124 S CA -0.153 57.653 58.200 -0.658 0.000 1.055 124 S CB 1.218 63.913 63.200 -0.841 0.000 0.868 124 S HN 0.492 nan 8.310 nan 0.000 0.506 125 P HA 0.284 nan 4.420 nan 0.000 0.274 125 P C -0.360 176.826 177.300 -0.190 0.000 1.246 125 P CA -0.571 62.306 63.100 -0.372 0.000 0.795 125 P CB 0.306 31.747 31.700 -0.431 0.000 1.006 126 K N 1.582 121.929 120.400 -0.087 0.000 2.414 126 K HA 0.159 4.479 4.320 -0.000 0.000 0.272 126 K C 0.078 176.673 176.600 -0.008 0.000 0.993 126 K CA -0.067 56.203 56.287 -0.027 0.000 0.964 126 K CB -0.688 31.834 32.500 0.037 0.000 0.925 126 K HN 0.335 nan 8.250 nan 0.000 0.487 127 F N 0.255 120.325 119.950 0.201 0.000 2.410 127 F HA 0.445 4.972 4.527 0.000 0.000 0.334 127 F C 1.866 177.743 175.800 0.128 0.000 1.134 127 F CA 0.769 58.873 58.000 0.174 0.000 1.227 127 F CB 1.273 40.317 39.000 0.072 0.000 1.194 127 F HN 0.840 nan 8.300 nan 0.000 0.571 128 G N 0.373 109.372 108.800 0.332 0.000 2.176 128 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.253 128 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.253 128 G C -0.439 174.521 174.900 0.100 0.000 0.979 128 G CA 0.018 45.218 45.100 0.168 0.000 0.641 128 G HN 1.222 nan 8.290 nan 0.000 0.530 129 V N -3.010 116.988 119.914 0.141 0.000 2.914 129 V HA 0.900 5.020 4.120 -0.000 0.000 0.314 129 V C -2.606 173.575 176.094 0.145 0.000 1.084 129 V CA -2.901 59.458 62.300 0.097 0.000 0.963 129 V CB 2.138 34.005 31.823 0.073 0.000 1.025 129 V HN 0.012 nan 8.190 nan 0.000 0.432 130 P HA 0.549 nan 4.420 nan 0.000 0.267 130 P C -0.373 177.026 177.300 0.166 0.000 1.205 130 P CA 0.580 63.765 63.100 0.142 0.000 0.765 130 P CB 0.814 32.568 31.700 0.089 0.000 0.828 131 A N 2.288 125.255 122.820 0.246 0.000 2.599 131 A HA 0.482 4.802 4.320 -0.000 0.000 0.290 131 A C -1.380 176.325 177.584 0.201 0.000 1.101 131 A CA -0.547 51.593 52.037 0.171 0.000 0.674 131 A CB 0.867 19.939 19.000 0.120 0.000 1.277 131 A HN 0.393 nan 8.150 nan 0.000 0.419 132 D N 0.081 120.495 120.400 0.024 0.000 2.352 132 D HA 0.327 4.967 4.640 -0.000 0.000 0.245 132 D C -0.556 175.745 176.300 0.000 0.000 1.224 132 D CA 0.280 54.317 54.000 0.062 0.000 0.879 132 D CB 0.089 40.905 40.800 0.027 0.000 1.057 132 D HN 0.397 nan 8.370 nan 0.000 0.491 133 W N 2.407 123.838 121.300 0.217 0.000 3.067 133 W HA 0.113 4.773 4.660 0.000 0.000 0.417 133 W C 1.965 178.566 176.519 0.137 0.000 1.029 133 W CA -0.160 57.327 57.345 0.238 0.000 1.992 133 W CB 0.273 29.869 29.460 0.227 0.000 1.122 133 W HN 0.433 nan 8.180 nan 0.000 0.681 134 T N -1.261 113.423 114.554 0.216 0.000 3.007 134 T HA -0.066 4.284 4.350 -0.000 0.000 0.270 134 T C 0.911 175.645 174.700 0.058 0.000 1.107 134 T CA 0.566 62.747 62.100 0.134 0.000 1.118 134 T CB -0.117 68.808 68.868 0.095 0.000 0.889 134 T HN 0.244 nan 8.240 nan 0.000 0.506 135 R N 1.066 121.534 120.500 -0.053 0.000 2.867 135 R HA 0.558 4.898 4.340 -0.000 0.000 0.268 135 R C -0.607 175.485 176.300 -0.347 0.000 1.014 135 R CA -1.214 54.790 56.100 -0.160 0.000 0.946 135 R CB 1.171 31.362 30.300 -0.182 0.000 1.208 135 R HN 0.416 nan 8.270 nan 0.000 0.477 136 E N 1.347 121.426 120.200 -0.203 0.000 2.418 136 E HA 0.081 4.431 4.350 -0.000 0.000 0.261 136 E C -0.762 175.615 176.600 -0.372 0.000 1.070 136 E CA -0.158 56.176 56.400 -0.109 0.000 0.931 136 E CB 0.575 30.292 29.700 0.028 0.000 0.954 136 E HN 0.527 nan 8.360 nan 0.000 0.439 137 H N 0.791 119.951 119.070 0.150 0.000 2.851 137 H HA 0.421 4.977 4.556 -0.000 0.000 0.372 137 H C -0.768 174.629 175.328 0.115 0.000 1.158 137 H CA -0.917 55.129 56.048 -0.003 0.000 1.159 137 H CB 1.815 31.444 29.762 -0.222 0.000 1.757 137 H HN 0.448 nan 8.280 nan 0.000 0.546 138 K N 1.772 122.144 120.400 -0.047 0.000 2.259 138 K HA 0.539 4.859 4.320 -0.000 0.000 0.249 138 K C -1.247 175.082 176.600 -0.453 0.000 0.942 138 K CA -0.654 55.624 56.287 -0.015 0.000 0.816 138 K CB 1.984 34.492 32.500 0.014 0.000 1.155 138 K HN 0.362 nan 8.250 nan 0.000 0.428 139 Y N -0.655 119.790 120.300 0.243 0.000 2.534 139 Y HA 0.250 4.800 4.550 0.000 0.000 0.345 139 Y C -0.164 175.891 175.900 0.258 0.000 1.031 139 Y CA -0.884 57.364 58.100 0.246 0.000 1.022 139 Y CB 2.460 41.131 38.460 0.352 0.000 1.292 139 Y HN 0.441 nan 8.280 nan 0.000 0.459 140 S N 1.982 117.877 115.700 0.326 0.000 2.429 140 S HA 0.743 5.213 4.470 -0.000 0.000 0.302 140 S C -0.745 174.038 174.600 0.306 0.000 1.115 140 S CA -0.400 57.967 58.200 0.279 0.000 1.095 140 S CB 0.106 63.406 63.200 0.167 0.000 0.987 140 S HN 0.453 nan 8.310 nan 0.000 0.474 144 A N 0.245 123.088 122.820 0.038 0.000 2.032 144 A HA -0.084 4.236 4.320 -0.000 0.000 0.221 144 A C 1.314 178.915 177.584 0.029 0.000 1.165 144 A CA 2.555 54.610 52.037 0.030 0.000 0.645 144 A CB -0.587 18.427 19.000 0.024 0.000 0.807 144 A HN 1.231 nan 8.150 nan 0.000 0.453 145 D N -2.320 118.099 120.400 0.031 0.000 2.328 145 D HA 0.271 4.911 4.640 -0.000 0.000 0.221 145 D C 1.109 177.427 176.300 0.031 0.000 1.072 145 D CA 0.911 54.928 54.000 0.028 0.000 0.850 145 D CB -0.490 40.325 40.800 0.026 0.000 0.922 145 D HN 0.789 nan 8.370 nan 0.000 0.516 146 G N -0.224 108.598 108.800 0.037 0.000 2.175 146 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.244 146 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.244 146 G C 0.341 175.268 174.900 0.045 0.000 0.982 146 G CA 0.264 45.388 45.100 0.040 0.000 0.641 146 G HN 0.429 nan 8.290 nan 0.000 0.527 147 T N 2.169 116.752 114.554 0.048 0.000 2.799 147 T HA 0.438 4.788 4.350 -0.000 0.000 0.296 147 T C 0.414 175.158 174.700 0.073 0.000 0.947 147 T CA 0.397 62.529 62.100 0.053 0.000 1.141 147 T CB 0.994 69.893 68.868 0.051 0.000 0.891 147 T HN 0.348 nan 8.240 nan 0.000 0.533 148 K N 3.028 123.471 120.400 0.072 0.000 2.182 148 K HA 0.509 4.829 4.320 -0.000 0.000 0.262 148 K C -0.154 176.504 176.600 0.095 0.000 0.957 148 K CA -0.805 55.539 56.287 0.094 0.000 0.842 148 K CB 1.828 34.375 32.500 0.079 0.000 1.099 148 K HN 0.404 nan 8.250 nan 0.000 0.438 149 K N 3.482 123.970 120.400 0.147 0.000 2.443 149 K HA 0.325 4.645 4.320 -0.000 0.000 0.252 149 K C -0.821 175.853 176.600 0.123 0.000 0.933 149 K CA -0.703 55.641 56.287 0.095 0.000 0.792 149 K CB 1.050 33.630 32.500 0.133 0.000 1.185 149 K HN 0.406 nan 8.250 nan 0.000 0.425 150 I N 3.664 124.223 120.570 -0.018 0.000 2.395 150 I HA 0.195 4.365 4.170 -0.000 0.000 0.289 150 I C -0.634 175.422 176.117 -0.101 0.000 1.023 150 I CA -0.215 61.109 61.300 0.039 0.000 1.350 150 I CB 0.477 38.482 38.000 0.009 0.000 1.409 150 I HN 0.625 nan 8.210 nan 0.000 0.507 151 W N 4.295 125.704 121.300 0.181 0.000 2.656 151 W HA 0.383 5.043 4.660 -0.000 0.000 0.327 151 W C -0.160 176.517 176.519 0.263 0.000 1.041 151 W CA -0.394 57.077 57.345 0.210 0.000 1.229 151 W CB 1.950 31.553 29.460 0.237 0.000 1.397 151 W HN 0.296 nan 8.180 nan 0.000 0.479 152 T N 3.087 117.902 114.554 0.435 0.000 2.767 152 T HA 0.493 4.843 4.350 -0.000 0.000 0.284 152 T C -0.717 174.258 174.700 0.458 0.000 0.973 152 T CA -0.512 61.815 62.100 0.378 0.000 0.996 152 T CB 0.975 69.968 68.868 0.208 0.000 0.927 152 T HN 0.083 nan 8.240 nan 0.000 0.456 153 V N 5.156 125.382 119.914 0.520 0.000 2.378 153 V HA 0.426 4.545 4.120 -0.000 0.000 0.288 153 V C -0.192 176.180 176.094 0.462 0.000 1.016 153 V CA -0.836 61.765 62.300 0.500 0.000 0.840 153 V CB 1.211 33.429 31.823 0.659 0.000 0.994 153 V HN 0.751 nan 8.190 nan 0.000 0.431 154 K N 4.384 124.960 120.400 0.293 0.000 2.413 154 K HA 0.775 5.095 4.320 -0.000 0.000 0.257 154 K C -0.895 175.802 176.600 0.162 0.000 0.946 154 K CA -0.707 55.716 56.287 0.226 0.000 0.823 154 K CB 2.542 35.123 32.500 0.135 0.000 1.109 154 K HN 0.561 nan 8.250 nan 0.000 0.427 155 V N -0.775 119.266 119.914 0.211 0.000 2.735 155 V HA 0.752 4.872 4.120 -0.000 0.000 0.310 155 V C -0.419 175.762 176.094 0.146 0.000 1.061 155 V CA -0.531 61.847 62.300 0.130 0.000 0.913 155 V CB 1.675 33.627 31.823 0.215 0.000 1.005 155 V HN 0.899 nan 8.190 nan 0.000 0.428 156 T N 1.966 116.560 114.554 0.067 0.000 2.906 156 T HA 0.785 5.135 4.350 -0.000 0.000 0.295 156 T C -1.209 173.558 174.700 0.112 0.000 1.075 156 T CA -0.704 61.448 62.100 0.086 0.000 1.005 156 T CB 1.833 70.721 68.868 0.032 0.000 1.136 156 T HN 0.994 nan 8.240 nan 0.000 0.498 157 L N 2.646 123.942 121.223 0.123 0.000 2.325 157 L HA 0.539 4.879 4.340 -0.000 0.000 0.281 157 L C -0.418 176.497 176.870 0.074 0.000 1.004 157 L CA -0.704 54.214 54.840 0.130 0.000 0.823 157 L CB 1.307 43.448 42.059 0.135 0.000 1.236 157 L HN 0.874 nan 8.230 nan 0.000 0.415 158 N N 5.902 124.637 118.700 0.058 0.000 2.426 158 N HA 0.427 5.167 4.740 -0.000 0.000 0.257 158 N C -1.107 174.424 175.510 0.036 0.000 1.002 158 N CA -0.087 52.984 53.050 0.035 0.000 0.942 158 N CB 0.861 39.358 38.487 0.015 0.000 1.112 158 N HN 0.805 nan 8.380 nan 0.000 0.499 159 K N 0.000 120.417 120.400 0.028 0.000 2.780 159 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 159 K CA 0.000 56.300 56.287 0.021 0.000 0.838 159 K CB 0.000 32.514 32.500 0.023 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543