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 2zkr_1_l DATA FIRST_RESID 6 DATA SEQUENCE RKTRKLRGHV SHGHGRIGKH XXHPGGRGNA GGMHHHRINF DKYHXXXXXX DATA SEQUENCE XXXXXXXXXX XXSFCPTVNL DKPWTLVSEQ TRVNAAKNKT GVAPIIDVVR DATA SEQUENCE SGYYKVLGKG KLPKQPVIVK AKFFSRRAEE KIKSVGGACV LV 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.307 176.300 0.012 0.000 0.893 6 R CA 0.000 56.107 56.100 0.011 0.000 0.921 6 R CB 0.000 30.305 30.300 0.009 0.000 0.687 7 K N 1.155 121.561 120.400 0.009 0.000 2.147 7 K HA 0.029 4.349 4.320 0.000 0.000 0.205 7 K C 1.296 177.901 176.600 0.008 0.000 1.049 7 K CA 2.110 58.400 56.287 0.006 0.000 0.936 7 K CB -0.259 32.242 32.500 0.001 0.000 0.722 7 K HN -0.020 nan 8.250 nan 0.000 0.446 8 T N 1.335 115.897 114.554 0.013 0.000 2.788 8 T HA -0.076 4.274 4.350 0.000 0.000 0.268 8 T C 1.745 176.464 174.700 0.033 0.000 1.044 8 T CA 1.478 63.592 62.100 0.022 0.000 1.139 8 T CB -0.167 68.715 68.868 0.024 0.000 0.867 8 T HN 0.359 nan 8.240 nan 0.000 0.454 9 R N 0.933 121.450 120.500 0.028 0.000 2.152 9 R HA 0.007 4.347 4.340 0.000 0.000 0.232 9 R C 2.365 178.686 176.300 0.035 0.000 1.117 9 R CA 0.734 56.854 56.100 0.033 0.000 0.981 9 R CB -0.088 30.227 30.300 0.024 0.000 0.870 9 R HN 0.215 nan 8.270 nan 0.000 0.451 10 K N 1.397 121.812 120.400 0.025 0.000 2.209 10 K HA -0.125 4.195 4.320 0.000 0.000 0.204 10 K C 2.169 178.781 176.600 0.019 0.000 1.048 10 K CA 0.993 57.293 56.287 0.022 0.000 0.940 10 K CB -0.434 32.074 32.500 0.015 0.000 0.729 10 K HN 0.384 nan 8.250 nan 0.000 0.451 11 L N -0.450 120.781 121.223 0.014 0.000 2.079 11 L HA -0.023 4.317 4.340 0.000 0.000 0.210 11 L C 1.232 178.042 176.870 -0.100 0.000 1.081 11 L CA 0.570 55.385 54.840 -0.043 0.000 0.752 11 L CB -0.637 41.456 42.059 0.056 0.000 0.896 11 L HN -0.126 nan 8.230 nan 0.000 0.433 12 R N 1.477 122.015 120.500 0.064 0.000 2.486 12 R HA 0.242 4.582 4.340 0.000 0.000 0.303 12 R C 1.002 177.321 176.300 0.031 0.000 0.958 12 R CA 1.264 57.449 56.100 0.141 0.000 1.077 12 R CB -0.142 30.232 30.300 0.123 0.000 0.921 12 R HN 0.638 nan 8.270 nan 0.000 0.406 13 G N 2.629 111.439 108.800 0.016 0.000 2.232 13 G HA2 -0.314 3.646 3.960 0.000 0.000 0.226 13 G HA3 -0.314 3.646 3.960 0.000 0.000 0.226 13 G C 0.997 175.842 174.900 -0.091 0.000 0.996 13 G CA 0.289 45.381 45.100 -0.014 0.000 0.626 13 G HN 0.735 nan 8.290 nan 0.000 0.509 14 H N 0.539 119.455 119.070 -0.257 0.000 2.423 14 H HA 0.113 4.669 4.556 0.000 0.000 0.297 14 H C 2.482 177.669 175.328 -0.236 0.000 1.075 14 H CA 2.414 58.320 56.048 -0.236 0.000 1.342 14 H CB 0.053 29.660 29.762 -0.259 0.000 1.395 14 H HN 0.950 nan 8.280 nan 0.000 0.530 15 V N -0.139 119.671 119.914 -0.172 0.000 1.571 15 V HA -0.386 3.734 4.120 0.000 0.000 0.066 15 V C 1.897 177.980 176.094 -0.018 0.000 1.481 15 V CA 1.758 64.054 62.300 -0.007 0.000 2.255 15 V CB -1.594 30.212 31.823 -0.028 0.000 1.591 15 V HN 0.515 nan 8.190 nan 0.000 0.919 16 S N -1.503 114.208 115.700 0.019 0.000 2.345 16 S HA -0.015 4.455 4.470 0.000 0.000 0.219 16 S C 0.709 175.422 174.600 0.188 0.000 1.031 16 S CA 1.119 59.329 58.200 0.018 0.000 0.984 16 S CB -0.184 63.072 63.200 0.093 0.000 0.874 16 S HN 1.012 nan 8.310 nan 0.000 0.451 17 H N 0.250 119.358 119.070 0.063 0.000 2.756 17 H HA -0.088 4.468 4.556 0.000 0.000 0.315 17 H C 0.912 176.272 175.328 0.052 0.000 1.210 17 H CA 0.377 56.455 56.048 0.051 0.000 1.150 17 H CB -1.664 28.142 29.762 0.074 0.000 1.463 17 H HN 0.623 nan 8.280 nan 0.000 0.427 18 G N -0.883 107.963 108.800 0.076 0.000 2.176 18 G HA2 -0.428 3.532 3.960 0.000 0.000 0.252 18 G HA3 -0.428 3.532 3.960 0.000 0.000 0.252 18 G C 0.692 175.664 174.900 0.119 0.000 1.024 18 G CA 0.975 46.115 45.100 0.067 0.000 0.755 18 G HN 0.734 nan 8.290 nan 0.000 0.507 19 H N 0.151 119.246 119.070 0.042 0.000 2.321 19 H HA 0.316 4.872 4.556 0.000 0.000 0.300 19 H C 2.312 177.666 175.328 0.042 0.000 1.087 19 H CA 3.291 59.374 56.048 0.060 0.000 1.319 19 H CB -0.202 29.607 29.762 0.079 0.000 1.379 19 H HN 1.695 nan 8.280 nan 0.000 0.501 20 G N -0.162 108.734 108.800 0.160 0.000 2.645 20 G HA2 -0.339 3.621 3.960 0.000 0.000 0.246 20 G HA3 -0.339 3.621 3.960 0.000 0.000 0.246 20 G C -0.386 174.578 174.900 0.107 0.000 1.322 20 G CA 0.090 45.242 45.100 0.087 0.000 0.898 20 G HN 0.726 nan 8.290 nan 0.000 0.573 21 R N -0.185 120.354 120.500 0.066 0.000 2.870 21 R HA 0.482 4.822 4.340 0.000 0.000 0.254 21 R C 0.221 176.526 176.300 0.008 0.000 1.392 21 R CA -0.616 55.527 56.100 0.071 0.000 1.322 21 R CB 0.167 30.506 30.300 0.065 0.000 1.205 21 R HN 0.609 nan 8.270 nan 0.000 0.597 22 I N 3.607 124.122 120.570 -0.093 0.000 2.269 22 I HA 0.272 4.442 4.170 0.000 0.000 0.293 22 I C 0.336 176.391 176.117 -0.103 0.000 1.106 22 I CA 0.958 62.153 61.300 -0.175 0.000 1.248 22 I CB 0.102 37.859 38.000 -0.404 0.000 1.444 22 I HN 0.954 nan 8.210 nan 0.000 0.497 23 G N 5.915 114.713 108.800 -0.004 0.000 2.741 23 G HA2 -0.245 3.715 3.960 0.000 0.000 0.222 23 G HA3 -0.245 3.715 3.960 0.000 0.000 0.222 23 G C -0.581 174.326 174.900 0.013 0.000 1.364 23 G CA -0.598 44.524 45.100 0.037 0.000 0.866 23 G HN 0.639 nan 8.290 nan 0.000 0.555 24 K N 0.505 120.886 120.400 -0.031 0.000 2.362 24 K HA 0.610 4.930 4.320 0.000 0.000 0.245 24 K C 1.034 177.569 176.600 -0.108 0.000 1.040 24 K CA 0.067 56.275 56.287 -0.133 0.000 0.961 24 K CB -0.027 32.291 32.500 -0.302 0.000 1.252 24 K HN 0.950 nan 8.250 nan 0.000 0.503 29 P HA 0.338 nan 4.420 nan 0.000 0.279 29 P C 1.208 178.518 177.300 0.016 0.000 1.276 29 P CA 0.273 63.395 63.100 0.037 0.000 0.801 29 P CB 0.703 32.453 31.700 0.083 0.000 1.127 30 G N -0.949 107.889 108.800 0.062 0.000 2.448 30 G HA2 0.318 4.278 3.960 0.000 0.000 0.219 30 G HA3 0.318 4.278 3.960 0.000 0.000 0.219 30 G C 0.619 175.628 174.900 0.183 0.000 1.127 30 G CA 0.767 45.968 45.100 0.168 0.000 0.766 30 G HN 0.944 nan 8.290 nan 0.000 0.552 31 G N -1.613 107.240 108.800 0.087 0.000 2.337 31 G HA2 0.344 4.304 3.960 0.000 0.000 0.298 31 G HA3 0.344 4.304 3.960 0.000 0.000 0.298 31 G C -1.109 173.796 174.900 0.008 0.000 1.335 31 G CA -1.160 43.969 45.100 0.047 0.000 0.875 31 G HN 0.317 nan 8.290 nan 0.000 0.579 32 R N 0.100 120.595 120.500 -0.008 0.000 2.390 32 R HA 0.535 4.875 4.340 0.000 0.000 0.291 32 R C 1.055 177.325 176.300 -0.050 0.000 1.070 32 R CA 0.994 57.082 56.100 -0.019 0.000 1.014 32 R CB 0.908 31.199 30.300 -0.015 0.000 1.007 32 R HN 2.087 nan 8.270 nan 0.000 0.466 33 G N 2.447 111.217 108.800 -0.050 0.000 2.645 33 G HA2 -0.308 3.652 3.960 0.000 0.000 0.239 33 G HA3 -0.308 3.652 3.960 0.000 0.000 0.239 33 G C -0.479 174.333 174.900 -0.147 0.000 1.331 33 G CA -0.604 44.450 45.100 -0.076 0.000 0.890 33 G HN 0.719 nan 8.290 nan 0.000 0.572 34 N N 1.962 120.533 118.700 -0.216 0.000 3.188 34 N HA 0.439 5.179 4.740 0.000 0.000 0.279 34 N C 0.705 175.888 175.510 -0.546 0.000 1.213 34 N CA 0.582 53.348 53.050 -0.474 0.000 1.138 34 N CB 0.604 38.837 38.487 -0.424 0.000 1.417 34 N HN 0.931 nan 8.380 nan 0.000 0.526 35 A N -0.468 122.117 122.820 -0.391 0.000 2.313 35 A HA 0.587 4.907 4.320 0.000 0.000 0.261 35 A C 1.328 178.678 177.584 -0.390 0.000 1.090 35 A CA 0.370 52.240 52.037 -0.279 0.000 0.807 35 A CB 0.207 19.141 19.000 -0.111 0.000 1.055 35 A HN 0.599 nan 8.150 nan 0.000 0.492 36 G N -0.573 108.056 108.800 -0.285 0.000 2.143 36 G HA2 -0.092 3.868 3.960 0.000 0.000 0.249 36 G HA3 -0.092 3.868 3.960 0.000 0.000 0.249 36 G C 1.218 175.886 174.900 -0.388 0.000 0.981 36 G CA 0.921 45.793 45.100 -0.380 0.000 0.665 36 G HN 1.865 nan 8.290 nan 0.000 0.528 37 G N 0.921 109.488 108.800 -0.387 0.000 2.450 37 G HA2 -0.024 3.936 3.960 0.000 0.000 0.220 37 G HA3 -0.024 3.936 3.960 0.000 0.000 0.220 37 G C 1.807 176.581 174.900 -0.210 0.000 1.130 37 G CA 1.892 46.750 45.100 -0.402 0.000 0.760 37 G HN 1.115 nan 8.290 nan 0.000 0.557 38 M N -1.999 117.477 119.600 -0.208 0.000 2.200 38 M HA 0.180 4.660 4.480 0.000 0.000 0.265 38 M C 1.998 178.101 176.300 -0.329 0.000 1.066 38 M CA 1.187 56.339 55.300 -0.247 0.000 1.127 38 M CB -0.224 32.125 32.600 -0.418 0.000 1.379 38 M HN 0.054 nan 8.290 nan 0.000 0.420 39 H N -0.105 118.919 119.070 -0.077 0.000 4.970 39 H HA 0.173 4.729 4.556 0.000 0.000 0.107 39 H C 2.245 177.546 175.328 -0.045 0.000 1.317 39 H CA 1.004 57.033 56.048 -0.032 0.000 0.821 39 H CB -0.950 28.828 29.762 0.027 0.000 1.632 39 H HN 0.466 nan 8.280 nan 0.000 0.236 40 H N 0.491 119.673 119.070 0.187 0.000 2.353 40 H HA -0.128 4.428 4.556 0.000 0.000 0.300 40 H C 1.733 177.101 175.328 0.066 0.000 1.090 40 H CA 1.455 57.558 56.048 0.092 0.000 1.327 40 H CB -0.578 29.222 29.762 0.063 0.000 1.383 40 H HN 0.425 nan 8.280 nan 0.000 0.508 41 H N 1.190 119.937 119.070 -0.539 0.000 2.524 41 H HA 0.032 4.588 4.556 0.000 0.000 0.282 41 H C 0.803 175.968 175.328 -0.272 0.000 1.016 41 H CA 0.162 55.971 56.048 -0.397 0.000 1.270 41 H CB 0.156 29.529 29.762 -0.649 0.000 1.394 41 H HN 0.168 nan 8.280 nan 0.000 0.568 42 R N 1.828 122.272 120.500 -0.093 0.000 2.605 42 R HA 0.077 4.417 4.340 0.000 0.000 0.271 42 R C -0.919 175.437 176.300 0.093 0.000 1.418 42 R CA 0.090 56.182 56.100 -0.014 0.000 1.102 42 R CB -1.287 28.968 30.300 -0.074 0.000 1.131 42 R HN 0.306 nan 8.270 nan 0.000 0.554 43 I N 4.309 125.130 120.570 0.419 0.000 2.512 43 I HA 0.156 4.326 4.170 0.000 0.000 0.287 43 I C -0.641 175.503 176.117 0.044 0.000 1.069 43 I CA -0.492 60.889 61.300 0.134 0.000 1.056 43 I CB 1.147 39.175 38.000 0.047 0.000 1.229 43 I HN 0.659 nan 8.210 nan 0.000 0.429 44 N N 5.786 124.454 118.700 -0.053 0.000 2.688 44 N HA -0.215 4.525 4.740 0.000 0.000 0.258 44 N C -1.442 173.939 175.510 -0.216 0.000 1.016 44 N CA 1.142 54.137 53.050 -0.091 0.000 0.747 44 N CB -0.817 37.580 38.487 -0.151 0.000 0.895 44 N HN 0.324 nan 8.380 nan 0.000 0.543 45 F N -0.187 119.841 119.950 0.131 0.000 2.480 45 F HA 0.293 4.820 4.527 0.000 0.000 0.329 45 F C 1.749 177.673 175.800 0.206 0.000 1.091 45 F CA -0.977 57.113 58.000 0.150 0.000 0.972 45 F CB 1.053 40.142 39.000 0.148 0.000 1.150 45 F HN -0.163 nan 8.300 nan 0.000 0.467 46 D N 1.227 121.799 120.400 0.286 0.000 2.144 46 D HA -0.153 4.487 4.640 0.000 0.000 0.200 46 D C 1.969 178.389 176.300 0.199 0.000 0.978 46 D CA 1.382 55.498 54.000 0.194 0.000 0.833 46 D CB -0.016 40.851 40.800 0.112 0.000 0.961 46 D HN 0.614 nan 8.370 nan 0.000 0.470 47 K N 0.283 120.819 120.400 0.227 0.000 2.209 47 K HA -0.212 4.108 4.320 0.000 0.000 0.204 47 K C 2.248 178.922 176.600 0.123 0.000 1.048 47 K CA 0.934 57.299 56.287 0.130 0.000 0.940 47 K CB -0.593 31.955 32.500 0.080 0.000 0.729 47 K HN 0.176 nan 8.250 nan 0.000 0.451 48 Y N 2.568 122.953 120.300 0.142 0.000 2.163 48 Y HA -0.176 4.374 4.550 0.000 0.000 0.288 48 Y C 1.635 177.582 175.900 0.079 0.000 1.136 48 Y CA 1.254 59.412 58.100 0.097 0.000 1.147 48 Y CB -0.592 37.969 38.460 0.168 0.000 0.987 48 Y HN 0.229 nan 8.280 nan 0.000 0.509 69 F N 0.431 120.362 119.950 -0.033 0.000 2.482 69 F HA 0.705 5.232 4.527 0.000 0.000 0.331 69 F C 0.147 175.840 175.800 -0.178 0.000 1.115 69 F CA -0.873 57.078 58.000 -0.083 0.000 0.955 69 F CB 1.793 40.761 39.000 -0.053 0.000 1.136 69 F HN 0.850 nan 8.300 nan 0.000 0.452 70 C N 4.392 123.656 119.300 -0.061 0.000 2.345 70 C HA 0.574 5.034 4.460 0.000 0.000 0.323 70 C C -2.266 172.626 174.990 -0.163 0.000 1.276 70 C CA -1.434 57.386 59.018 -0.330 0.000 1.543 70 C CB 1.342 28.752 27.740 -0.551 0.000 2.211 70 C HN 0.472 nan 8.230 nan 0.000 0.493 71 P HA 0.319 nan 4.420 nan 0.000 0.280 71 P C -0.232 177.057 177.300 -0.017 0.000 1.244 71 P CA 0.384 63.481 63.100 -0.006 0.000 0.784 71 P CB 0.905 32.653 31.700 0.080 0.000 0.913 72 T N -0.616 113.951 114.554 0.021 0.000 2.930 72 T HA 0.751 5.101 4.350 0.000 0.000 0.290 72 T C -0.560 174.231 174.700 0.151 0.000 1.052 72 T CA -0.790 61.302 62.100 -0.012 0.000 1.017 72 T CB 1.335 70.178 68.868 -0.042 0.000 1.137 72 T HN 0.150 nan 8.240 nan 0.000 0.511 73 V N 1.551 121.577 119.914 0.187 0.000 2.969 73 V HA 0.491 4.611 4.120 0.000 0.000 0.304 73 V C -1.228 174.951 176.094 0.143 0.000 1.192 73 V CA -1.146 61.279 62.300 0.209 0.000 0.962 73 V CB 2.501 34.509 31.823 0.309 0.000 1.045 73 V HN 0.982 nan 8.190 nan 0.000 0.428 74 N N 2.156 120.925 118.700 0.115 0.000 2.466 74 N HA 0.531 5.271 4.740 0.000 0.000 0.294 74 N C 0.969 176.572 175.510 0.155 0.000 1.129 74 N CA -0.646 52.473 53.050 0.115 0.000 0.931 74 N CB 2.163 40.712 38.487 0.104 0.000 1.193 74 N HN 0.583 nan 8.380 nan 0.000 0.500 75 L N 0.285 121.614 121.223 0.177 0.000 2.127 75 L HA -0.219 4.121 4.340 0.000 0.000 0.211 75 L C 1.671 178.762 176.870 0.368 0.000 1.089 75 L CA 1.301 56.281 54.840 0.233 0.000 0.757 75 L CB -0.257 41.918 42.059 0.194 0.000 0.899 75 L HN 0.607 nan 8.230 nan 0.000 0.434 76 D N 0.337 120.961 120.400 0.373 0.000 2.133 76 D HA -0.220 4.420 4.640 0.000 0.000 0.195 76 D C 2.120 178.499 176.300 0.132 0.000 0.997 76 D CA 1.576 55.889 54.000 0.521 0.000 0.840 76 D CB 0.178 41.162 40.800 0.307 0.000 0.947 76 D HN 0.186 nan 8.370 nan 0.000 0.452 77 K N 0.029 120.473 120.400 0.074 0.000 2.001 77 K HA -0.058 4.262 4.320 0.000 0.000 0.208 77 K C -0.756 175.809 176.600 -0.057 0.000 1.048 77 K CA 1.485 57.753 56.287 -0.032 0.000 0.932 77 K CB -0.841 31.660 32.500 0.002 0.000 0.715 77 K HN 0.318 nan 8.250 nan 0.000 0.437 78 P HA -0.194 nan 4.420 nan 0.000 0.217 78 P C 1.193 178.532 177.300 0.064 0.000 1.151 78 P CA 1.182 64.308 63.100 0.043 0.000 0.828 78 P CB -0.321 31.431 31.700 0.087 0.000 0.788 79 W N 0.476 121.793 121.300 0.028 0.000 2.381 79 W HA -0.078 4.582 4.660 0.000 0.000 0.301 79 W C 0.974 177.503 176.519 0.016 0.000 1.205 79 W CA 1.317 58.676 57.345 0.024 0.000 1.285 79 W CB -2.409 27.067 29.460 0.025 0.000 1.133 79 W HN -0.144 nan 8.180 nan 0.000 0.521 80 T N 2.876 116.808 114.554 -1.036 0.000 2.788 80 T HA -0.119 4.231 4.350 0.000 0.000 0.268 80 T C 2.090 176.517 174.700 -0.456 0.000 1.044 80 T CA 1.865 63.276 62.100 -1.150 0.000 1.139 80 T CB -0.503 67.741 68.868 -1.039 0.000 0.867 80 T HN 0.143 nan 8.240 nan 0.000 0.454 81 L N 1.790 122.848 121.223 -0.275 0.000 2.376 81 L HA -0.031 4.309 4.340 0.000 0.000 0.219 81 L C 2.761 179.585 176.870 -0.077 0.000 1.133 81 L CA 0.418 55.172 54.840 -0.144 0.000 0.816 81 L CB -0.991 41.008 42.059 -0.100 0.000 0.933 81 L HN 0.247 nan 8.230 nan 0.000 0.449 82 V N -3.293 116.598 119.914 -0.038 0.000 2.250 82 V HA -0.314 3.806 4.120 0.000 0.000 0.250 82 V C 2.428 178.523 176.094 0.001 0.000 1.060 82 V CA 2.323 64.630 62.300 0.011 0.000 1.030 82 V CB -1.185 30.675 31.823 0.063 0.000 0.643 82 V HN 0.355 nan 8.190 nan 0.000 0.445 83 S N -0.139 115.559 115.700 -0.005 0.000 2.382 83 S HA -0.229 4.241 4.470 0.000 0.000 0.228 83 S C 2.000 176.591 174.600 -0.014 0.000 1.027 83 S CA 1.836 60.034 58.200 -0.003 0.000 0.991 83 S CB -0.475 62.721 63.200 -0.006 0.000 0.823 83 S HN 0.838 nan 8.310 nan 0.000 0.469 84 E N 1.369 121.551 120.200 -0.031 0.000 2.072 84 E HA -0.173 4.177 4.350 0.000 0.000 0.191 84 E C 1.227 177.811 176.600 -0.026 0.000 0.985 84 E CA 0.704 57.085 56.400 -0.033 0.000 0.801 84 E CB -0.060 29.610 29.700 -0.049 0.000 0.750 84 E HN 0.678 nan 8.360 nan 0.000 0.452 85 Q N 0.631 120.416 119.800 -0.024 0.000 3.254 85 Q HA 0.087 4.427 4.340 0.000 0.000 0.315 85 Q C 0.341 176.335 176.000 -0.009 0.000 1.405 85 Q CA 0.112 55.904 55.803 -0.019 0.000 0.966 85 Q CB 0.513 29.240 28.738 -0.019 0.000 1.706 85 Q HN -0.046 nan 8.270 nan 0.000 0.525 86 T N 0.651 115.200 114.554 -0.009 0.000 2.867 86 T HA -0.052 4.298 4.350 0.000 0.000 0.268 86 T C 1.022 175.721 174.700 -0.003 0.000 1.057 86 T CA 0.712 62.810 62.100 -0.004 0.000 1.136 86 T CB 0.069 68.934 68.868 -0.004 0.000 0.874 86 T HN 0.426 nan 8.240 nan 0.000 0.466 87 R N 1.517 122.013 120.500 -0.006 0.000 4.624 87 R HA 0.386 4.726 4.340 0.000 0.000 0.214 87 R C -0.468 175.830 176.300 -0.005 0.000 2.026 87 R CA 0.018 56.114 56.100 -0.006 0.000 1.676 87 R CB -0.867 29.428 30.300 -0.008 0.000 1.291 87 R HN 0.215 nan 8.270 nan 0.000 0.739 88 V N 0.540 120.454 119.914 -0.001 0.000 3.147 88 V HA 0.220 4.340 4.120 0.000 0.000 0.306 88 V C -0.880 175.219 176.094 0.007 0.000 1.209 88 V CA -1.199 61.102 62.300 0.002 0.000 1.023 88 V CB 2.710 34.534 31.823 0.001 0.000 1.059 88 V HN 0.355 nan 8.190 nan 0.000 0.435 89 N N 2.687 121.393 118.700 0.010 0.000 2.294 89 N HA 0.409 5.149 4.740 0.000 0.000 0.248 89 N C -0.276 175.243 175.510 0.015 0.000 1.242 89 N CA 1.005 54.062 53.050 0.012 0.000 0.848 89 N CB 0.606 39.102 38.487 0.015 0.000 1.084 89 N HN 0.975 nan 8.380 nan 0.000 0.457 90 A N 0.368 123.196 122.820 0.013 0.000 2.355 90 A HA 0.900 5.220 4.320 0.000 0.000 0.317 90 A C -0.260 177.332 177.584 0.013 0.000 1.094 90 A CA 0.081 52.127 52.037 0.014 0.000 0.764 90 A CB 1.247 20.254 19.000 0.012 0.000 1.230 90 A HN 0.762 nan 8.150 nan 0.000 0.448 91 A N 1.951 124.780 122.820 0.015 0.000 4.978 91 A HA 0.575 4.895 4.320 0.000 0.000 0.137 91 A C 0.838 178.431 177.584 0.015 0.000 0.956 91 A CA 0.277 52.322 52.037 0.013 0.000 1.577 91 A CB -0.461 18.547 19.000 0.013 0.000 2.444 91 A HN 0.568 nan 8.150 nan 0.000 1.089 92 K N -0.193 120.216 120.400 0.015 0.000 1.985 92 K HA -0.029 4.291 4.320 0.000 0.000 0.210 92 K C 0.086 176.701 176.600 0.025 0.000 1.047 92 K CA 1.713 58.011 56.287 0.018 0.000 0.932 92 K CB 0.011 32.521 32.500 0.017 0.000 0.716 92 K HN 0.477 nan 8.250 nan 0.000 0.439 93 N N 0.186 118.903 118.700 0.028 0.000 2.777 93 N HA 0.075 4.815 4.740 0.000 0.000 0.260 93 N C -2.190 173.342 175.510 0.036 0.000 1.113 93 N CA -0.303 52.768 53.050 0.035 0.000 0.996 93 N CB 1.490 40.006 38.487 0.048 0.000 1.584 93 N HN 0.001 nan 8.380 nan 0.000 0.573 94 K N 1.908 122.327 120.400 0.032 0.000 2.323 94 K HA 0.598 4.918 4.320 0.000 0.000 0.259 94 K C -1.227 175.395 176.600 0.037 0.000 0.947 94 K CA -0.345 55.963 56.287 0.035 0.000 0.819 94 K CB 0.973 33.489 32.500 0.028 0.000 1.109 94 K HN 0.581 nan 8.250 nan 0.000 0.429 95 T N 0.123 114.707 114.554 0.049 0.000 2.991 95 T HA 0.433 4.783 4.350 0.000 0.000 0.303 95 T C 0.043 174.771 174.700 0.047 0.000 1.015 95 T CA -0.929 61.194 62.100 0.039 0.000 1.007 95 T CB 1.514 70.402 68.868 0.035 0.000 1.034 95 T HN 0.539 nan 8.240 nan 0.000 0.446 96 G N 1.946 110.761 108.800 0.025 0.000 2.351 96 G HA2 0.438 4.398 3.960 0.000 0.000 0.287 96 G HA3 0.438 4.398 3.960 0.000 0.000 0.287 96 G C 0.906 175.782 174.900 -0.040 0.000 1.159 96 G CA -0.647 44.466 45.100 0.023 0.000 0.929 96 G HN 0.793 nan 8.290 nan 0.000 0.435 97 V N 3.190 123.059 119.914 -0.075 0.000 2.594 97 V HA -0.227 3.893 4.120 0.000 0.000 0.253 97 V C 3.070 178.915 176.094 -0.415 0.000 1.069 97 V CA 2.165 64.287 62.300 -0.297 0.000 1.082 97 V CB -0.758 30.734 31.823 -0.551 0.000 0.680 97 V HN 0.814 nan 8.190 nan 0.000 0.469 98 A N 0.934 123.607 122.820 -0.245 0.000 1.940 98 A HA -0.127 4.193 4.320 0.000 0.000 0.219 98 A C 0.679 178.184 177.584 -0.130 0.000 1.176 98 A CA 2.026 53.963 52.037 -0.167 0.000 0.631 98 A CB -1.783 17.204 19.000 -0.021 0.000 0.814 98 A HN 0.577 nan 8.150 nan 0.000 0.446 99 P HA -0.079 nan 4.420 nan 0.000 0.221 99 P C 1.569 178.815 177.300 -0.090 0.000 1.150 99 P CA 0.794 63.852 63.100 -0.070 0.000 0.800 99 P CB -0.084 31.591 31.700 -0.041 0.000 0.787 100 I N -0.043 120.446 120.570 -0.135 0.000 2.333 100 I HA -0.023 4.147 4.170 0.000 0.000 0.246 100 I C 1.215 177.253 176.117 -0.132 0.000 1.106 100 I CA 0.268 61.493 61.300 -0.125 0.000 1.411 100 I CB -0.069 37.859 38.000 -0.121 0.000 1.082 100 I HN -0.236 nan 8.210 nan 0.000 0.420 101 I N 0.381 120.828 120.570 -0.205 0.000 2.692 101 I HA 0.114 4.284 4.170 0.000 0.000 0.284 101 I C -0.530 175.549 176.117 -0.064 0.000 1.159 101 I CA -0.562 60.654 61.300 -0.141 0.000 1.423 101 I CB 0.149 38.048 38.000 -0.168 0.000 1.380 101 I HN -0.024 nan 8.210 nan 0.000 0.580 102 D N 4.758 125.141 120.400 -0.028 0.000 2.372 102 D HA 0.045 4.685 4.640 0.000 0.000 0.243 102 D C 0.630 176.929 176.300 -0.001 0.000 1.121 102 D CA 0.002 53.992 54.000 -0.015 0.000 0.898 102 D CB 1.501 42.295 40.800 -0.010 0.000 1.202 102 D HN 0.664 nan 8.370 nan 0.000 0.428 103 V N 3.003 122.916 119.914 -0.001 0.000 5.578 103 V HA -0.280 3.840 4.120 0.000 0.000 0.275 103 V C 1.118 177.225 176.094 0.022 0.000 0.642 103 V CA 0.537 62.842 62.300 0.008 0.000 0.613 103 V CB -0.885 30.941 31.823 0.004 0.000 0.301 103 V HN 0.503 nan 8.190 nan 0.000 0.782 104 V N 2.782 122.708 119.914 0.020 0.000 2.407 104 V HA -0.226 3.894 4.120 0.000 0.000 0.248 104 V C 2.429 178.557 176.094 0.055 0.000 1.055 104 V CA 2.619 64.943 62.300 0.040 0.000 1.049 104 V CB -0.664 31.170 31.823 0.019 0.000 0.662 104 V HN 0.787 nan 8.190 nan 0.000 0.455 105 R N 0.207 120.731 120.500 0.040 0.000 2.080 105 R HA -0.078 4.262 4.340 0.000 0.000 0.236 105 R C 1.206 177.541 176.300 0.059 0.000 1.137 105 R CA 1.255 57.383 56.100 0.045 0.000 0.943 105 R CB -0.401 29.918 30.300 0.032 0.000 0.846 105 R HN 0.431 nan 8.270 nan 0.000 0.431 106 S N -0.256 115.476 115.700 0.054 0.000 2.565 106 S HA 0.400 4.870 4.470 0.000 0.000 0.276 106 S C 0.525 175.177 174.600 0.087 0.000 1.326 106 S CA 0.087 58.328 58.200 0.069 0.000 1.045 106 S CB 1.423 64.660 63.200 0.062 0.000 0.918 106 S HN 0.640 nan 8.310 nan 0.000 0.505 107 G N 1.661 110.528 108.800 0.111 0.000 2.601 107 G HA2 -0.192 3.768 3.960 0.000 0.000 0.252 107 G HA3 -0.192 3.768 3.960 0.000 0.000 0.252 107 G C -0.791 174.211 174.900 0.171 0.000 1.294 107 G CA 0.395 45.569 45.100 0.123 0.000 0.912 107 G HN 1.240 nan 8.290 nan 0.000 0.574 108 Y N -2.363 117.968 120.300 0.051 0.000 2.605 108 Y HA 0.785 5.335 4.550 0.000 0.000 0.343 108 Y C -0.422 175.529 175.900 0.086 0.000 1.036 108 Y CA -1.962 56.178 58.100 0.066 0.000 1.065 108 Y CB 1.204 39.686 38.460 0.036 0.000 1.288 108 Y HN 1.210 nan 8.280 nan 0.000 0.481 109 Y N 2.841 123.185 120.300 0.074 0.000 2.342 109 Y HA 0.568 5.118 4.550 0.000 0.000 0.334 109 Y C -0.835 175.052 175.900 -0.021 0.000 1.067 109 Y CA -1.101 56.971 58.100 -0.046 0.000 1.128 109 Y CB 1.215 39.667 38.460 -0.013 0.000 1.200 109 Y HN 0.774 nan 8.280 nan 0.000 0.464 110 K N 4.567 124.091 120.400 -1.461 0.000 2.371 110 K HA 0.754 5.074 4.320 0.000 0.000 0.251 110 K C -2.120 173.618 176.600 -1.436 0.000 0.934 110 K CA -0.995 54.631 56.287 -1.101 0.000 0.798 110 K CB 2.076 34.361 32.500 -0.359 0.000 1.204 110 K HN 0.443 nan 8.250 nan 0.000 0.427 111 V N 3.993 123.349 119.914 -0.930 0.000 2.427 111 V HA 0.362 4.482 4.120 0.000 0.000 0.286 111 V C -0.198 175.797 176.094 -0.164 0.000 1.034 111 V CA -0.820 61.244 62.300 -0.394 0.000 0.893 111 V CB 1.021 32.637 31.823 -0.345 0.000 0.982 111 V HN 0.648 nan 8.190 nan 0.000 0.452 112 L N 2.879 124.086 121.223 -0.027 0.000 2.330 112 L HA 0.544 4.884 4.340 0.000 0.000 0.271 112 L C 1.569 178.478 176.870 0.064 0.000 1.013 112 L CA -0.415 54.435 54.840 0.016 0.000 0.816 112 L CB 1.729 43.800 42.059 0.019 0.000 1.287 112 L HN 0.754 nan 8.230 nan 0.000 0.435 113 G N 0.665 109.500 108.800 0.058 0.000 2.534 113 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 113 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 113 G C 0.749 175.683 174.900 0.056 0.000 1.128 113 G CA -0.008 45.127 45.100 0.057 0.000 0.784 113 G HN 0.482 nan 8.290 nan 0.000 0.542 114 K N 1.108 121.544 120.400 0.059 0.000 2.524 114 K HA 0.412 4.732 4.320 0.000 0.000 0.279 114 K C 0.839 177.490 176.600 0.086 0.000 0.993 114 K CA 1.018 57.342 56.287 0.062 0.000 1.030 114 K CB -0.213 32.324 32.500 0.060 0.000 0.891 114 K HN 0.721 nan 8.250 nan 0.000 0.488 115 G N 2.148 110.993 108.800 0.075 0.000 2.610 115 G HA2 -0.199 3.761 3.960 0.000 0.000 0.304 115 G HA3 -0.199 3.761 3.960 0.000 0.000 0.304 115 G C -1.174 173.744 174.900 0.030 0.000 1.309 115 G CA -0.205 44.958 45.100 0.105 0.000 0.906 115 G HN 0.807 nan 8.290 nan 0.000 0.521 116 K N -0.727 119.662 120.400 -0.018 0.000 2.087 116 K HA 0.718 5.038 4.320 0.000 0.000 0.255 116 K C 0.250 176.515 176.600 -0.559 0.000 0.988 116 K CA -0.744 55.375 56.287 -0.280 0.000 0.915 116 K CB 0.426 32.700 32.500 -0.376 0.000 1.043 116 K HN 0.506 nan 8.250 nan 0.000 0.457 117 L N 4.142 125.043 121.223 -0.536 0.000 2.307 117 L HA 0.429 4.769 4.340 0.000 0.000 0.284 117 L C -2.026 174.504 176.870 -0.566 0.000 1.023 117 L CA -2.600 51.993 54.840 -0.412 0.000 0.810 117 L CB 1.295 43.230 42.059 -0.208 0.000 1.231 117 L HN 0.631 nan 8.230 nan 0.000 0.423 118 P HA -0.115 nan 4.420 nan 0.000 0.259 118 P C 0.156 177.382 177.300 -0.124 0.000 1.163 118 P CA 0.258 63.309 63.100 -0.081 0.000 0.760 118 P CB 0.822 32.648 31.700 0.209 0.000 0.762 119 K N 2.638 122.979 120.400 -0.099 0.000 2.209 119 K HA -0.173 4.147 4.320 0.000 0.000 0.204 119 K C 1.080 177.678 176.600 -0.004 0.000 1.048 119 K CA 1.000 57.246 56.287 -0.067 0.000 0.940 119 K CB 0.157 32.657 32.500 0.000 0.000 0.729 119 K HN 0.503 nan 8.250 nan 0.000 0.451 120 Q N 0.477 120.309 119.800 0.053 0.000 2.260 120 Q HA 0.236 4.576 4.340 0.000 0.000 0.238 120 Q C -2.493 173.529 176.000 0.036 0.000 0.948 120 Q CA -2.576 53.257 55.803 0.050 0.000 0.895 120 Q CB 1.422 30.205 28.738 0.075 0.000 1.218 120 Q HN -0.063 nan 8.270 nan 0.000 0.470 121 P HA 0.048 nan 4.420 nan 0.000 0.276 121 P C -1.484 175.836 177.300 0.033 0.000 1.230 121 P CA -0.119 62.991 63.100 0.018 0.000 0.776 121 P CB 0.834 32.539 31.700 0.008 0.000 0.888 122 V N 1.134 121.068 119.914 0.034 0.000 2.735 122 V HA 0.614 4.734 4.120 0.000 0.000 0.310 122 V C -0.725 175.392 176.094 0.037 0.000 1.061 122 V CA -0.951 61.380 62.300 0.052 0.000 0.913 122 V CB 1.938 33.811 31.823 0.084 0.000 1.005 122 V HN 0.138 nan 8.190 nan 0.000 0.428 123 I N 4.738 125.333 120.570 0.042 0.000 2.359 123 I HA 0.518 4.688 4.170 0.000 0.000 0.284 123 I C 0.031 176.190 176.117 0.069 0.000 1.018 123 I CA -0.287 61.032 61.300 0.031 0.000 1.173 123 I CB 1.452 39.465 38.000 0.022 0.000 1.326 123 I HN 0.512 nan 8.210 nan 0.000 0.462 124 V N 6.666 126.637 119.914 0.095 0.000 2.472 124 V HA 0.436 4.556 4.120 0.000 0.000 0.290 124 V C 0.161 176.429 176.094 0.291 0.000 1.037 124 V CA -0.864 61.572 62.300 0.225 0.000 0.908 124 V CB 1.608 33.680 31.823 0.415 0.000 0.985 124 V HN 0.549 nan 8.190 nan 0.000 0.454 125 K N 3.670 124.248 120.400 0.296 0.000 2.394 125 K HA 0.835 5.155 4.320 0.000 0.000 0.260 125 K C -0.589 176.222 176.600 0.352 0.000 0.967 125 K CA -0.247 56.219 56.287 0.298 0.000 0.855 125 K CB 2.019 34.615 32.500 0.159 0.000 1.101 125 K HN 0.844 nan 8.250 nan 0.000 0.433 126 A N 1.900 125.006 122.820 0.477 0.000 2.612 126 A HA 0.311 4.631 4.320 0.000 0.000 0.293 126 A C 0.021 177.789 177.584 0.307 0.000 1.075 126 A CA -0.708 51.517 52.037 0.313 0.000 0.680 126 A CB 1.426 20.433 19.000 0.011 0.000 1.279 126 A HN 0.569 nan 8.150 nan 0.000 0.411 127 K N -0.223 120.353 120.400 0.294 0.000 2.148 127 K HA 0.152 4.472 4.320 0.000 0.000 0.204 127 K C -0.249 176.572 176.600 0.369 0.000 1.050 127 K CA 1.768 58.234 56.287 0.298 0.000 0.942 127 K CB -0.210 32.512 32.500 0.370 0.000 0.724 127 K HN 0.593 nan 8.250 nan 0.000 0.446 128 F N -1.486 118.471 119.950 0.011 0.000 2.668 128 F HA 0.447 4.974 4.527 0.000 0.000 0.309 128 F C -1.582 174.039 175.800 -0.298 0.000 1.117 128 F CA -1.530 56.501 58.000 0.051 0.000 0.951 128 F CB 1.135 40.257 39.000 0.204 0.000 1.323 128 F HN -0.211 nan 8.300 nan 0.000 0.451 129 F N 1.384 120.806 119.950 -0.881 0.000 2.599 129 F HA 0.561 5.088 4.527 0.000 0.000 0.311 129 F C -0.078 175.348 175.800 -0.624 0.000 1.076 129 F CA -0.835 56.858 58.000 -0.511 0.000 0.937 129 F CB 2.192 40.998 39.000 -0.324 0.000 1.282 129 F HN 0.461 nan 8.300 nan 0.000 0.460 130 S N 1.217 116.873 115.700 -0.073 0.000 2.652 130 S HA 0.461 4.931 4.470 0.000 0.000 0.270 130 S C 1.041 175.633 174.600 -0.014 0.000 1.243 130 S CA -0.749 57.439 58.200 -0.019 0.000 0.999 130 S CB 1.443 64.666 63.200 0.038 0.000 0.973 130 S HN 0.731 nan 8.310 nan 0.000 0.544 131 R N 0.411 120.911 120.500 0.000 0.000 2.091 131 R HA -0.073 4.267 4.340 0.000 0.000 0.238 131 R C 2.547 178.847 176.300 -0.001 0.000 1.136 131 R CA 1.603 57.698 56.100 -0.007 0.000 0.959 131 R CB -0.364 29.940 30.300 0.008 0.000 0.856 131 R HN 0.704 nan 8.270 nan 0.000 0.437 132 R N 0.492 121.001 120.500 0.014 0.000 2.120 132 R HA -0.087 4.253 4.340 0.000 0.000 0.234 132 R C 2.170 178.484 176.300 0.024 0.000 1.123 132 R CA 1.276 57.385 56.100 0.015 0.000 0.975 132 R CB -0.147 30.166 30.300 0.020 0.000 0.866 132 R HN 0.227 nan 8.270 nan 0.000 0.446 133 A N 0.592 123.441 122.820 0.049 0.000 1.902 133 A HA -0.222 4.098 4.320 0.000 0.000 0.217 133 A C 1.988 179.614 177.584 0.070 0.000 1.181 133 A CA 1.650 53.745 52.037 0.096 0.000 0.623 133 A CB -0.498 18.617 19.000 0.191 0.000 0.818 133 A HN 0.534 nan 8.150 nan 0.000 0.443 134 E N -0.471 119.738 120.200 0.014 0.000 2.047 134 E HA -0.227 4.123 4.350 0.000 0.000 0.191 134 E C 2.056 178.625 176.600 -0.052 0.000 0.987 134 E CA 1.244 57.603 56.400 -0.067 0.000 0.799 134 E CB -0.184 29.449 29.700 -0.111 0.000 0.752 134 E HN 0.721 nan 8.360 nan 0.000 0.449 135 E N -0.040 120.139 120.200 -0.034 0.000 2.110 135 E HA -0.211 4.139 4.350 0.000 0.000 0.193 135 E C 1.906 178.487 176.600 -0.032 0.000 0.988 135 E CA 0.939 57.319 56.400 -0.034 0.000 0.804 135 E CB 0.200 29.884 29.700 -0.025 0.000 0.745 135 E HN 0.052 nan 8.360 nan 0.000 0.458 136 K N 0.639 121.025 120.400 -0.023 0.000 2.025 136 K HA -0.155 4.165 4.320 0.000 0.000 0.207 136 K C 2.365 178.946 176.600 -0.032 0.000 1.049 136 K CA 1.423 57.692 56.287 -0.030 0.000 0.933 136 K CB -0.652 31.839 32.500 -0.016 0.000 0.714 136 K HN 0.431 nan 8.250 nan 0.000 0.438 137 I N -0.754 119.807 120.570 -0.015 0.000 2.252 137 I HA -0.180 3.990 4.170 0.000 0.000 0.245 137 I C 1.747 177.844 176.117 -0.033 0.000 1.102 137 I CA 1.287 62.580 61.300 -0.012 0.000 1.385 137 I CB -0.285 37.715 38.000 0.000 0.000 1.064 137 I HN -0.144 nan 8.210 nan 0.000 0.414 138 K N 1.842 122.214 120.400 -0.046 0.000 2.097 138 K HA -0.049 4.271 4.320 0.000 0.000 0.206 138 K C 2.583 179.158 176.600 -0.041 0.000 1.049 138 K CA 1.733 57.991 56.287 -0.049 0.000 0.933 138 K CB -0.921 31.547 32.500 -0.054 0.000 0.717 138 K HN 0.625 nan 8.250 nan 0.000 0.442 139 S N 1.280 116.955 115.700 -0.042 0.000 2.370 139 S HA -0.102 4.368 4.470 0.000 0.000 0.226 139 S C 2.093 176.666 174.600 -0.045 0.000 1.033 139 S CA 1.643 59.817 58.200 -0.043 0.000 1.011 139 S CB -0.491 nan 63.200 nan 0.000 0.852 139 S HN 0.064 nan 8.310 nan 0.000 0.457 140 V N 0.745 120.631 119.914 -0.047 0.000 3.305 140 V HA 0.340 4.460 4.120 0.000 0.000 0.269 140 V C 1.431 177.508 176.094 -0.029 0.000 1.157 140 V CA 1.384 63.658 62.300 -0.044 0.000 1.157 140 V CB -0.705 31.090 31.823 -0.046 0.000 0.772 140 V HN 1.188 nan 8.190 nan 0.000 0.498 141 G N -0.981 107.801 108.800 -0.029 0.000 2.130 141 G HA2 -0.136 3.824 3.960 0.000 0.000 0.216 141 G HA3 -0.136 3.824 3.960 0.000 0.000 0.216 141 G C 0.445 175.332 174.900 -0.021 0.000 0.999 141 G CA 0.157 45.243 45.100 -0.024 0.000 0.686 141 G HN 1.125 nan 8.290 nan 0.000 0.515 142 G N -0.805 107.982 108.800 -0.023 0.000 2.537 142 G HA2 0.941 4.901 3.960 0.000 0.000 0.297 142 G HA3 0.941 4.901 3.960 0.000 0.000 0.297 142 G C 0.047 174.923 174.900 -0.039 0.000 1.310 142 G CA 0.159 45.247 45.100 -0.020 0.000 1.027 142 G HN 1.622 nan 8.290 nan 0.000 0.505 143 A N -2.073 120.718 122.820 -0.048 0.000 2.515 143 A HA 0.608 4.928 4.320 0.000 0.000 0.296 143 A C -0.980 176.527 177.584 -0.127 0.000 1.094 143 A CA -0.477 51.512 52.037 -0.079 0.000 0.718 143 A CB 1.467 20.432 19.000 -0.059 0.000 1.307 143 A HN 1.445 nan 8.150 nan 0.000 0.408 144 C N 1.251 120.422 119.300 -0.215 0.000 2.408 144 C HA 0.790 5.250 4.460 0.000 0.000 0.321 144 C C -0.792 174.012 174.990 -0.310 0.000 1.245 144 C CA -0.338 58.434 59.018 -0.409 0.000 1.523 144 C CB 0.291 27.588 27.740 -0.739 0.000 2.178 144 C HN 1.232 nan 8.230 nan 0.000 0.488 145 V N 7.893 127.680 119.914 -0.213 0.000 2.487 145 V HA 0.639 4.759 4.120 0.000 0.000 0.298 145 V C -1.075 175.058 176.094 0.064 0.000 1.028 145 V CA -0.455 61.809 62.300 -0.061 0.000 0.860 145 V CB 1.575 33.406 31.823 0.012 0.000 0.991 145 V HN 0.836 nan 8.190 nan 0.000 0.427 146 L N 7.804 129.075 121.223 0.079 0.000 2.265 146 L HA 0.503 4.843 4.340 0.000 0.000 0.288 146 L C 0.511 177.481 176.870 0.166 0.000 1.058 146 L CA 0.240 55.211 54.840 0.219 0.000 0.809 146 L CB 1.337 43.508 42.059 0.187 0.000 1.179 146 L HN 0.683 nan 8.230 nan 0.000 0.429 147 V N 0.000 120.033 119.914 0.199 0.000 2.409 147 V HA 0.000 4.120 4.120 0.000 0.000 0.244 147 V CA 0.000 62.382 62.300 0.137 0.000 1.235 147 V CB 0.000 31.910 31.823 0.144 0.000 1.184 147 V HN 0.000 nan 8.190 nan 0.000 0.556