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 2qsd_1_A DATA FIRST_RESID 5 DATA SEQUENCE DNKLFLVYVG GTAPGANIEL HDIRFVVGPS XEETYPAIRK GWFGTQKGLH DATA SEQUENCE LDSFVHLHHV DGYRIHLTSE AXXXPEEKRL YFVNFGXXXX XXXXXEYHDF DATA SEQUENCE TVVVADSPQS AKQLARAQFS XXXXXXXXXX XXXXXXXVDD CLCVDLVDNH DATA SEQUENCE YVTLEFDGEQ QPLVPDWKGY QPLPE 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.268 176.300 -0.054 0.000 2.045 5 D CA 0.000 53.989 54.000 -0.017 0.000 0.868 5 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 6 N N 1.177 119.832 118.700 -0.076 0.000 2.530 6 N HA 0.297 5.036 4.740 -0.001 0.000 0.273 6 N C -0.204 175.205 175.510 -0.168 0.000 1.173 6 N CA 0.039 53.000 53.050 -0.148 0.000 0.967 6 N CB 1.472 39.790 38.487 -0.282 0.000 1.109 6 N HN 0.055 nan 8.380 nan 0.000 0.453 7 K N 1.376 121.630 120.400 -0.244 0.000 2.259 7 K HA 0.388 4.708 4.320 -0.001 0.000 0.252 7 K C -1.231 175.123 176.600 -0.409 0.000 0.936 7 K CA -0.905 55.128 56.287 -0.423 0.000 0.810 7 K CB 1.867 33.785 32.500 -0.971 0.000 1.143 7 K HN 0.233 nan 8.250 nan 0.000 0.427 8 L N 3.590 124.668 121.223 -0.242 0.000 2.265 8 L HA 0.420 4.759 4.340 -0.001 0.000 0.288 8 L C -1.516 175.265 176.870 -0.148 0.000 1.058 8 L CA 0.226 55.005 54.840 -0.103 0.000 0.809 8 L CB -0.086 41.984 42.059 0.017 0.000 1.179 8 L HN 0.420 nan 8.230 nan 0.000 0.429 9 F N 5.820 125.858 119.950 0.147 0.000 2.469 9 F HA 0.488 5.015 4.527 -0.001 0.000 0.332 9 F C -0.279 175.561 175.800 0.066 0.000 1.103 9 F CA -0.967 57.120 58.000 0.145 0.000 0.979 9 F CB 1.710 40.739 39.000 0.049 0.000 1.137 9 F HN 0.327 nan 8.300 nan 0.000 0.463 10 L N 5.761 127.118 121.223 0.223 0.000 2.280 10 L HA 0.746 5.086 4.340 -0.001 0.000 0.287 10 L C -0.844 176.056 176.870 0.049 0.000 1.023 10 L CA -1.220 53.519 54.840 -0.169 0.000 0.819 10 L CB 0.707 42.572 42.059 -0.323 0.000 1.212 10 L HN 0.374 nan 8.230 nan 0.000 0.420 11 V N 3.249 123.145 119.914 -0.030 0.000 2.555 11 V HA 0.555 4.675 4.120 -0.001 0.000 0.302 11 V C -1.078 175.111 176.094 0.158 0.000 1.038 11 V CA -0.775 61.622 62.300 0.161 0.000 0.887 11 V CB 1.339 33.223 31.823 0.102 0.000 0.991 11 V HN 0.775 nan 8.190 nan 0.000 0.434 12 Y N 5.410 125.808 120.300 0.164 0.000 2.369 12 Y HA 0.710 5.259 4.550 -0.001 0.000 0.337 12 Y C -0.155 175.835 175.900 0.149 0.000 0.961 12 Y CA -0.813 57.388 58.100 0.168 0.000 1.186 12 Y CB 1.377 40.017 38.460 0.300 0.000 1.139 12 Y HN 0.866 nan 8.280 nan 0.000 0.494 13 V N 3.034 122.830 119.914 -0.197 0.000 2.919 13 V HA 1.081 5.201 4.120 -0.001 0.000 0.316 13 V C -0.097 175.627 176.094 -0.616 0.000 1.077 13 V CA -0.490 61.586 62.300 -0.373 0.000 0.977 13 V CB 1.539 33.144 31.823 -0.363 0.000 1.039 13 V HN 0.941 nan 8.190 nan 0.000 0.441 14 G N -0.561 107.620 108.800 -1.031 0.000 2.619 14 G HA2 0.933 4.893 3.960 -0.001 0.000 0.296 14 G HA3 0.933 4.893 3.960 -0.001 0.000 0.296 14 G C -0.399 173.624 174.900 -1.462 0.000 1.334 14 G CA -0.240 44.107 45.100 -1.255 0.000 0.934 14 G HN 1.738 nan 8.290 nan 0.000 0.476 15 G N -1.494 106.826 108.800 -0.800 0.000 2.336 15 G HA2 0.564 4.523 3.960 -0.001 0.000 0.286 15 G HA3 0.564 4.523 3.960 -0.001 0.000 0.286 15 G C -1.027 173.905 174.900 0.053 0.000 1.269 15 G CA 0.406 45.272 45.100 -0.391 0.000 0.873 15 G HN 1.058 nan 8.290 nan 0.000 0.494 16 T N -1.065 113.574 114.554 0.141 0.000 2.950 16 T HA 0.851 5.200 4.350 -0.001 0.000 0.288 16 T C -0.251 174.495 174.700 0.078 0.000 1.035 16 T CA 0.655 62.828 62.100 0.121 0.000 1.028 16 T CB 1.300 70.209 68.868 0.069 0.000 1.109 16 T HN 1.976 nan 8.240 nan 0.000 0.514 17 A N 2.990 125.812 122.820 0.003 0.000 2.539 17 A HA 0.800 5.120 4.320 -0.001 0.000 0.296 17 A C -2.959 174.620 177.584 -0.009 0.000 1.073 17 A CA -1.660 50.328 52.037 -0.081 0.000 0.700 17 A CB 1.045 19.959 19.000 -0.145 0.000 1.296 17 A HN 0.646 nan 8.150 nan 0.000 0.405 18 P HA 0.379 nan 4.420 nan 0.000 0.267 18 P C 1.062 178.374 177.300 0.019 0.000 1.205 18 P CA 1.840 64.943 63.100 0.004 0.000 0.765 18 P CB 0.845 32.542 31.700 -0.004 0.000 0.828 19 G N 1.948 110.762 108.800 0.023 0.000 2.299 19 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.237 19 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.237 19 G C 0.428 175.352 174.900 0.039 0.000 1.027 19 G CA -0.009 45.108 45.100 0.028 0.000 0.619 19 G HN 0.865 nan 8.290 nan 0.000 0.513 20 A N 0.357 123.207 122.820 0.049 0.000 2.401 20 A HA 0.651 4.971 4.320 -0.001 0.000 0.259 20 A C 1.199 178.818 177.584 0.058 0.000 1.103 20 A CA 0.624 52.699 52.037 0.064 0.000 0.789 20 A CB 0.311 19.364 19.000 0.088 0.000 1.035 20 A HN 0.267 nan 8.150 nan 0.000 0.491 21 N N 0.487 119.223 118.700 0.060 0.000 2.333 21 N HA 0.039 4.778 4.740 -0.001 0.000 0.178 21 N C 0.761 176.311 175.510 0.066 0.000 1.018 21 N CA 1.303 54.387 53.050 0.056 0.000 0.882 21 N CB -0.249 38.268 38.487 0.051 0.000 0.984 21 N HN 0.846 nan 8.380 nan 0.000 0.434 22 I N -1.530 119.090 120.570 0.084 0.000 2.982 22 I HA 0.457 4.626 4.170 -0.001 0.000 0.312 22 I C 0.030 176.214 176.117 0.112 0.000 1.041 22 I CA -1.067 60.292 61.300 0.100 0.000 1.053 22 I CB 1.482 39.551 38.000 0.115 0.000 1.248 22 I HN -0.293 nan 8.210 nan 0.000 0.471 23 E N 2.182 122.454 120.200 0.120 0.000 2.414 23 E HA 0.333 4.683 4.350 -0.001 0.000 0.263 23 E C -1.192 175.458 176.600 0.083 0.000 1.000 23 E CA 0.100 56.554 56.400 0.089 0.000 0.914 23 E CB 0.612 30.377 29.700 0.108 0.000 0.948 23 E HN 0.486 nan 8.360 nan 0.000 0.444 24 L N 3.520 124.776 121.223 0.056 0.000 2.313 24 L HA 0.570 4.909 4.340 -0.001 0.000 0.268 24 L C -0.528 176.319 176.870 -0.039 0.000 1.010 24 L CA -0.990 53.954 54.840 0.174 0.000 0.814 24 L CB 1.472 43.748 42.059 0.361 0.000 1.304 24 L HN 0.596 nan 8.230 nan 0.000 0.441 25 H N -0.918 118.320 119.070 0.281 0.000 2.717 25 H HA 0.602 5.158 4.556 -0.001 0.000 0.366 25 H C -1.410 174.056 175.328 0.230 0.000 1.132 25 H CA -0.661 55.451 56.048 0.107 0.000 1.180 25 H CB 2.100 31.761 29.762 -0.168 0.000 1.678 25 H HN 0.456 nan 8.280 nan 0.000 0.537 26 D N 0.770 121.365 120.400 0.324 0.000 2.581 26 D HA 0.334 4.973 4.640 -0.001 0.000 0.232 26 D C -0.929 175.470 176.300 0.164 0.000 1.143 26 D CA -0.594 53.576 54.000 0.284 0.000 0.881 26 D CB 1.819 42.847 40.800 0.380 0.000 1.500 26 D HN 0.292 nan 8.370 nan 0.000 0.458 27 I N 2.842 123.456 120.570 0.074 0.000 2.321 27 I HA 0.358 4.527 4.170 -0.001 0.000 0.291 27 I C 0.078 176.041 176.117 -0.257 0.000 0.998 27 I CA -0.591 60.620 61.300 -0.148 0.000 1.227 27 I CB 0.827 38.556 38.000 -0.452 0.000 1.368 27 I HN 0.215 nan 8.210 nan 0.000 0.466 28 R N 5.716 126.066 120.500 -0.249 0.000 2.664 28 R HA 0.554 4.893 4.340 -0.001 0.000 0.286 28 R C -1.134 174.937 176.300 -0.383 0.000 0.967 28 R CA -0.816 55.169 56.100 -0.191 0.000 0.933 28 R CB 1.416 31.705 30.300 -0.019 0.000 1.146 28 R HN 0.234 nan 8.270 nan 0.000 0.468 29 F N 1.280 121.162 119.950 -0.113 0.000 2.427 29 F HA 0.469 4.995 4.527 -0.001 0.000 0.346 29 F C 0.476 176.273 175.800 -0.004 0.000 1.120 29 F CA -0.691 57.267 58.000 -0.069 0.000 1.033 29 F CB 1.691 40.617 39.000 -0.123 0.000 1.126 29 F HN 0.164 nan 8.300 nan 0.000 0.462 30 V N 1.017 121.053 119.914 0.203 0.000 3.007 30 V HA 0.836 4.956 4.120 -0.001 0.000 0.311 30 V C -1.276 174.933 176.094 0.192 0.000 1.120 30 V CA -0.988 61.409 62.300 0.162 0.000 0.980 30 V CB 1.675 33.564 31.823 0.111 0.000 1.033 30 V HN 0.396 nan 8.190 nan 0.000 0.429 31 V N 2.019 122.005 119.914 0.121 0.000 2.531 31 V HA 1.001 5.121 4.120 -0.001 0.000 0.301 31 V C 0.558 176.665 176.094 0.022 0.000 1.034 31 V CA 0.640 62.963 62.300 0.039 0.000 0.865 31 V CB 1.238 33.006 31.823 -0.091 0.000 0.995 31 V HN 1.545 nan 8.190 nan 0.000 0.424 32 G N 4.701 113.533 108.800 0.052 0.000 2.576 32 G HA2 0.554 4.513 3.960 -0.001 0.000 0.290 32 G HA3 0.554 4.513 3.960 -0.001 0.000 0.290 32 G C -2.903 172.021 174.900 0.040 0.000 1.442 32 G CA -0.712 44.404 45.100 0.026 0.000 0.792 32 G HN 0.399 nan 8.290 nan 0.000 0.491 33 P HA 0.057 nan 4.420 nan 0.000 0.219 33 P C 0.941 178.248 177.300 0.011 0.000 1.150 33 P CA 1.417 64.506 63.100 -0.019 0.000 0.814 33 P CB 0.279 31.959 31.700 -0.032 0.000 0.787 37 E N 1.058 120.952 120.200 -0.510 0.000 2.502 37 E HA -0.033 4.316 4.350 -0.001 0.000 0.194 37 E C 1.480 177.954 176.600 -0.211 0.000 1.062 37 E CA 1.318 57.550 56.400 -0.280 0.000 0.867 37 E CB 0.227 29.827 29.700 -0.168 0.000 0.888 37 E HN 0.224 nan 8.360 nan 0.000 0.510 38 T N -2.456 111.920 114.554 -0.295 0.000 3.060 38 T HA 0.003 4.352 4.350 -0.001 0.000 0.249 38 T C 1.371 176.069 174.700 -0.003 0.000 1.079 38 T CA -0.199 61.823 62.100 -0.131 0.000 1.013 38 T CB -0.144 68.635 68.868 -0.149 0.000 0.975 38 T HN 0.008 nan 8.240 nan 0.000 0.518 39 Y N 2.677 122.892 120.300 -0.142 0.000 2.114 39 Y HA 0.071 4.620 4.550 -0.001 0.000 0.282 39 Y C -0.419 175.431 175.900 -0.082 0.000 1.165 39 Y CA 0.195 58.218 58.100 -0.128 0.000 1.148 39 Y CB -2.102 36.277 38.460 -0.135 0.000 0.972 39 Y HN 0.320 nan 8.280 nan 0.000 0.504 40 P HA -0.160 nan 4.420 nan 0.000 0.215 40 P C 1.505 178.831 177.300 0.043 0.000 1.153 40 P CA 2.454 65.584 63.100 0.050 0.000 0.853 40 P CB -0.128 31.590 31.700 0.031 0.000 0.788 41 A N -1.252 121.594 122.820 0.044 0.000 2.014 41 A HA -0.101 4.218 4.320 -0.001 0.000 0.218 41 A C 2.156 179.771 177.584 0.053 0.000 1.163 41 A CA 1.039 53.103 52.037 0.046 0.000 0.652 41 A CB -1.407 17.621 19.000 0.046 0.000 0.808 41 A HN 0.111 nan 8.150 nan 0.000 0.449 42 I N -0.985 119.615 120.570 0.050 0.000 2.193 42 I HA -0.221 3.949 4.170 -0.001 0.000 0.240 42 I C 2.728 178.873 176.117 0.047 0.000 1.084 42 I CA 1.048 62.371 61.300 0.037 0.000 1.365 42 I CB -0.358 37.641 38.000 -0.001 0.000 1.064 42 I HN 0.258 nan 8.210 nan 0.000 0.410 43 R N 1.378 121.888 120.500 0.018 0.000 2.091 43 R HA -0.226 4.113 4.340 -0.001 0.000 0.238 43 R C 2.249 178.599 176.300 0.084 0.000 1.136 43 R CA 1.944 58.061 56.100 0.028 0.000 0.959 43 R CB -0.396 29.899 30.300 -0.007 0.000 0.856 43 R HN 0.472 nan 8.270 nan 0.000 0.437 44 K N -0.561 119.878 120.400 0.065 0.000 2.365 44 K HA 0.023 4.342 4.320 -0.001 0.000 0.197 44 K C 1.784 178.428 176.600 0.073 0.000 1.042 44 K CA 1.360 57.683 56.287 0.059 0.000 0.987 44 K CB 0.179 32.702 32.500 0.038 0.000 0.779 44 K HN 0.107 nan 8.250 nan 0.000 0.484 45 G N 0.650 109.510 108.800 0.099 0.000 2.603 45 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.214 45 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.214 45 G C -0.293 174.711 174.900 0.174 0.000 1.140 45 G CA -0.578 44.588 45.100 0.111 0.000 0.800 45 G HN 0.432 nan 8.290 nan 0.000 0.533 46 W N 2.574 123.866 121.300 -0.013 0.000 2.381 46 W HA 0.202 4.862 4.660 -0.001 0.000 0.321 46 W C 0.867 177.362 176.519 -0.040 0.000 1.407 46 W CA -0.929 56.391 57.345 -0.042 0.000 1.274 46 W CB 0.294 29.666 29.460 -0.147 0.000 1.310 46 W HN 0.197 nan 8.180 nan 0.000 0.551 47 F N 4.466 123.947 119.950 -0.783 0.000 2.456 47 F HA 0.264 4.791 4.527 -0.000 0.000 0.298 47 F C 0.989 176.338 175.800 -0.752 0.000 1.104 47 F CA 0.644 58.262 58.000 -0.636 0.000 1.435 47 F CB -0.812 37.879 39.000 -0.515 0.000 1.078 47 F HN 0.121 nan 8.300 nan 0.000 0.546 48 G N 0.110 107.490 108.800 -2.367 0.000 2.695 48 G HA2 0.380 4.340 3.960 -0.001 0.000 0.213 48 G HA3 0.380 4.340 3.960 -0.001 0.000 0.213 48 G C -0.794 173.822 174.900 -0.475 0.000 1.406 48 G CA -0.439 43.772 45.100 -1.482 0.000 1.049 48 G HN 0.103 nan 8.290 nan 0.000 0.573 49 T N 1.144 115.662 114.554 -0.059 0.000 2.870 49 T HA 0.145 4.494 4.350 -0.001 0.000 0.300 49 T C 1.358 176.189 174.700 0.220 0.000 0.989 49 T CA -0.219 61.926 62.100 0.076 0.000 1.139 49 T CB 1.456 70.350 68.868 0.042 0.000 0.920 49 T HN 0.355 nan 8.240 nan 0.000 0.537 50 Q N 1.842 121.711 119.800 0.114 0.000 2.079 50 Q HA -0.020 4.320 4.340 -0.001 0.000 0.200 50 Q C 0.993 176.976 176.000 -0.030 0.000 0.974 50 Q CA 0.978 56.815 55.803 0.057 0.000 0.840 50 Q CB -0.127 28.628 28.738 0.028 0.000 0.898 50 Q HN 0.568 nan 8.270 nan 0.000 0.430 51 K N 0.156 120.549 120.400 -0.012 0.000 2.402 51 K HA 0.157 4.476 4.320 -0.001 0.000 0.285 51 K C 0.405 176.984 176.600 -0.036 0.000 1.054 51 K CA 0.890 57.161 56.287 -0.026 0.000 1.001 51 K CB -0.038 32.457 32.500 -0.008 0.000 0.946 51 K HN 0.351 nan 8.250 nan 0.000 0.473 52 G N 3.268 112.036 108.800 -0.054 0.000 2.159 52 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.227 52 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.227 52 G C -0.262 174.592 174.900 -0.076 0.000 0.986 52 G CA -0.055 45.030 45.100 -0.025 0.000 0.651 52 G HN 0.587 nan 8.290 nan 0.000 0.523 53 L N 2.265 123.341 121.223 -0.246 0.000 2.499 53 L HA 0.594 4.933 4.340 -0.001 0.000 0.273 53 L C 0.537 177.157 176.870 -0.418 0.000 1.195 53 L CA 0.068 54.596 54.840 -0.520 0.000 0.882 53 L CB -0.134 41.549 42.059 -0.628 0.000 1.133 53 L HN 0.547 nan 8.230 nan 0.000 0.483 54 H N 2.678 121.410 119.070 -0.564 0.000 2.851 54 H HA 0.601 5.157 4.556 -0.001 0.000 0.372 54 H C -1.239 173.830 175.328 -0.432 0.000 1.158 54 H CA -1.308 54.408 56.048 -0.553 0.000 1.159 54 H CB 0.938 30.182 29.762 -0.863 0.000 1.757 54 H HN 0.611 nan 8.280 nan 0.000 0.546 55 L N 1.913 123.012 121.223 -0.206 0.000 2.305 55 L HA 0.281 4.620 4.340 -0.001 0.000 0.281 55 L C -0.340 176.702 176.870 0.286 0.000 1.085 55 L CA 0.332 55.176 54.840 0.007 0.000 0.813 55 L CB 0.851 42.934 42.059 0.041 0.000 1.157 55 L HN 0.844 nan 8.230 nan 0.000 0.436 56 D N 0.719 121.333 120.400 0.356 0.000 2.597 56 D HA 0.173 4.812 4.640 -0.001 0.000 0.261 56 D C -0.134 176.391 176.300 0.375 0.000 1.023 56 D CA 0.925 55.166 54.000 0.402 0.000 0.927 56 D CB 0.566 41.622 40.800 0.427 0.000 1.168 56 D HN 0.573 nan 8.370 nan 0.000 0.491 57 S N -0.462 115.578 115.700 0.568 0.000 2.596 57 S HA 0.713 5.182 4.470 -0.001 0.000 0.270 57 S C -1.116 173.900 174.600 0.693 0.000 1.155 57 S CA -1.037 57.462 58.200 0.499 0.000 0.827 57 S CB 1.817 65.173 63.200 0.260 0.000 1.130 57 S HN 0.129 nan 8.310 nan 0.000 0.467 58 F N -1.210 119.060 119.950 0.532 0.000 2.686 58 F HA 0.899 5.425 4.527 -0.001 0.000 0.311 58 F C -1.602 174.471 175.800 0.454 0.000 1.128 58 F CA -1.201 57.063 58.000 0.440 0.000 0.946 58 F CB 1.289 40.472 39.000 0.305 0.000 1.336 58 F HN 0.725 nan 8.300 nan 0.000 0.457 59 V N 1.297 121.600 119.914 0.649 0.000 2.808 59 V HA 0.357 4.476 4.120 -0.001 0.000 0.308 59 V C -1.349 175.123 176.094 0.629 0.000 1.099 59 V CA -0.450 62.167 62.300 0.528 0.000 0.920 59 V CB 1.725 33.787 31.823 0.398 0.000 1.014 59 V HN 1.156 nan 8.190 nan 0.000 0.425 60 H N 6.953 126.308 119.070 0.474 0.000 2.878 60 H HA 0.322 4.878 4.556 -0.001 0.000 0.290 60 H C -0.930 174.428 175.328 0.051 0.000 1.065 60 H CA -0.433 55.713 56.048 0.163 0.000 1.477 60 H CB 0.870 30.727 29.762 0.158 0.000 1.484 60 H HN 0.586 nan 8.280 nan 0.000 0.504 61 L N 6.804 128.011 121.223 -0.028 0.000 2.255 61 L HA 0.099 4.439 4.340 -0.001 0.000 0.289 61 L C 0.234 176.940 176.870 -0.274 0.000 1.046 61 L CA -0.368 54.380 54.840 -0.154 0.000 0.816 61 L CB 0.516 42.610 42.059 0.059 0.000 1.197 61 L HN 0.879 nan 8.230 nan 0.000 0.427 62 H N 0.261 119.170 119.070 -0.268 0.000 3.205 62 H HA 0.302 4.858 4.556 -0.001 0.000 0.252 62 H C -0.410 174.701 175.328 -0.362 0.000 1.015 62 H CA -0.392 55.467 56.048 -0.316 0.000 1.192 62 H CB 0.363 29.908 29.762 -0.362 0.000 1.474 62 H HN 0.502 nan 8.280 nan 0.000 0.484 63 H N -0.031 118.975 119.070 -0.107 0.000 2.865 63 H HA 0.638 5.194 4.556 -0.001 0.000 0.362 63 H C -1.594 173.740 175.328 0.009 0.000 1.114 63 H CA -0.915 55.144 56.048 0.018 0.000 1.208 63 H CB 2.815 32.630 29.762 0.088 0.000 1.727 63 H HN 0.066 nan 8.280 nan 0.000 0.534 64 V N 2.999 123.030 119.914 0.194 0.000 2.569 64 V HA 0.159 4.279 4.120 -0.001 0.000 0.301 64 V C -0.520 175.741 176.094 0.277 0.000 1.044 64 V CA -0.959 61.456 62.300 0.191 0.000 0.874 64 V CB 1.704 33.618 31.823 0.152 0.000 1.002 64 V HN 1.025 nan 8.190 nan 0.000 0.424 65 D N 4.059 124.603 120.400 0.240 0.000 2.751 65 D HA -0.194 4.445 4.640 -0.001 0.000 0.233 65 D C 1.309 177.804 176.300 0.325 0.000 1.149 65 D CA 1.940 56.107 54.000 0.279 0.000 0.682 65 D CB -1.078 39.908 40.800 0.309 0.000 1.068 65 D HN 1.527 nan 8.370 nan 0.000 0.429 66 G N -1.612 107.289 108.800 0.169 0.000 2.176 66 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.253 66 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.253 66 G C 0.043 174.816 174.900 -0.213 0.000 0.979 66 G CA 0.271 45.314 45.100 -0.094 0.000 0.641 66 G HN 0.457 nan 8.290 nan 0.000 0.530 67 Y N 0.431 120.811 120.300 0.132 0.000 2.342 67 Y HA 0.647 5.197 4.550 -0.001 0.000 0.334 67 Y C 0.866 176.789 175.900 0.038 0.000 1.067 67 Y CA -0.852 57.324 58.100 0.127 0.000 1.128 67 Y CB 1.109 39.660 38.460 0.152 0.000 1.200 67 Y HN 0.215 nan 8.280 nan 0.000 0.464 68 R N 3.469 124.000 120.500 0.051 0.000 2.357 68 R HA 0.507 4.846 4.340 -0.001 0.000 0.296 68 R C -1.210 174.925 176.300 -0.276 0.000 1.052 68 R CA -0.395 55.463 56.100 -0.403 0.000 0.988 68 R CB 0.452 30.551 30.300 -0.335 0.000 1.025 68 R HN 0.738 nan 8.270 nan 0.000 0.469 69 I N 4.842 125.187 120.570 -0.374 0.000 2.325 69 I HA 0.207 4.376 4.170 -0.001 0.000 0.291 69 I C 0.083 176.007 176.117 -0.322 0.000 1.019 69 I CA -0.390 60.781 61.300 -0.214 0.000 1.302 69 I CB 0.905 38.829 38.000 -0.128 0.000 1.401 69 I HN 0.471 nan 8.210 nan 0.000 0.485 70 H N 6.985 126.054 119.070 -0.001 0.000 2.529 70 H HA 0.582 5.137 4.556 -0.001 0.000 0.348 70 H C -0.773 174.574 175.328 0.033 0.000 1.152 70 H CA -0.666 55.391 56.048 0.015 0.000 1.202 70 H CB 2.293 32.072 29.762 0.029 0.000 1.562 70 H HN 0.355 nan 8.280 nan 0.000 0.515 71 L N 2.564 123.883 121.223 0.161 0.000 2.349 71 L HA 0.377 4.716 4.340 -0.001 0.000 0.278 71 L C 0.005 176.991 176.870 0.192 0.000 0.996 71 L CA -0.633 54.290 54.840 0.138 0.000 0.825 71 L CB 1.877 43.950 42.059 0.024 0.000 1.243 71 L HN 0.656 nan 8.230 nan 0.000 0.412 72 T N -2.193 112.506 114.554 0.242 0.000 2.906 72 T HA 0.313 4.662 4.350 -0.001 0.000 0.295 72 T C 0.560 175.412 174.700 0.254 0.000 1.061 72 T CA -0.688 61.545 62.100 0.221 0.000 1.000 72 T CB 1.906 70.857 68.868 0.139 0.000 1.103 72 T HN 0.307 nan 8.240 nan 0.000 0.486 73 S N 0.474 116.270 115.700 0.160 0.000 2.406 73 S HA 0.060 4.529 4.470 -0.001 0.000 0.228 73 S C 0.501 175.207 174.600 0.177 0.000 1.020 73 S CA 0.795 59.039 58.200 0.073 0.000 0.965 73 S CB -0.183 63.023 63.200 0.010 0.000 0.798 73 S HN 0.726 nan 8.310 nan 0.000 0.488 74 E N -0.221 120.046 120.200 0.112 0.000 2.227 74 E HA 0.680 5.029 4.350 -0.001 0.000 0.268 74 E C -0.610 175.880 176.600 -0.183 0.000 0.907 74 E CA -0.590 55.806 56.400 -0.007 0.000 0.786 74 E CB 1.980 31.664 29.700 -0.026 0.000 1.191 74 E HN 0.250 nan 8.360 nan 0.000 0.411 80 E N 1.597 121.790 120.200 -0.012 0.000 2.156 80 E HA 0.123 4.472 4.350 -0.001 0.000 0.279 80 E C 0.801 177.404 176.600 0.005 0.000 0.965 80 E CA -0.265 56.135 56.400 -0.001 0.000 0.789 80 E CB 2.497 32.194 29.700 -0.006 0.000 1.098 80 E HN 0.660 nan 8.360 nan 0.000 0.397 81 E N 2.359 122.568 120.200 0.015 0.000 2.170 81 E HA 0.014 4.363 4.350 -0.001 0.000 0.191 81 E C -0.031 176.580 176.600 0.019 0.000 0.981 81 E CA 0.758 57.170 56.400 0.020 0.000 0.830 81 E CB 0.393 30.108 29.700 0.025 0.000 0.775 81 E HN 0.117 nan 8.360 nan 0.000 0.470 82 K N 0.601 120.999 120.400 -0.003 0.000 2.259 82 K HA 0.540 4.859 4.320 -0.001 0.000 0.249 82 K C -0.692 175.859 176.600 -0.081 0.000 0.942 82 K CA -0.717 55.545 56.287 -0.042 0.000 0.816 82 K CB 2.383 34.805 32.500 -0.130 0.000 1.155 82 K HN -0.090 nan 8.250 nan 0.000 0.428 83 R N 0.938 121.398 120.500 -0.066 0.000 2.836 83 R HA 0.384 4.723 4.340 -0.001 0.000 0.269 83 R C -1.324 174.841 176.300 -0.224 0.000 1.010 83 R CA -1.112 54.878 56.100 -0.182 0.000 0.930 83 R CB 1.240 31.360 30.300 -0.299 0.000 1.218 83 R HN 0.291 nan 8.270 nan 0.000 0.473 84 L N 2.267 123.313 121.223 -0.295 0.000 2.360 84 L HA 0.289 4.628 4.340 -0.001 0.000 0.276 84 L C -1.360 175.284 176.870 -0.377 0.000 1.121 84 L CA 0.526 55.230 54.840 -0.227 0.000 0.845 84 L CB 0.122 42.062 42.059 -0.198 0.000 1.143 84 L HN 0.435 nan 8.230 nan 0.000 0.452 85 Y N 4.676 124.951 120.300 -0.040 0.000 2.376 85 Y HA 0.379 4.929 4.550 -0.001 0.000 0.340 85 Y C -0.607 175.328 175.900 0.059 0.000 0.965 85 Y CA -0.556 57.534 58.100 -0.018 0.000 1.078 85 Y CB 1.705 40.146 38.460 -0.032 0.000 1.193 85 Y HN 0.483 nan 8.280 nan 0.000 0.452 86 F N 4.253 124.235 119.950 0.053 0.000 2.404 86 F HA 0.689 5.215 4.527 -0.001 0.000 0.354 86 F C -1.218 174.611 175.800 0.050 0.000 1.122 86 F CA -1.061 56.986 58.000 0.077 0.000 1.080 86 F CB 0.639 39.689 39.000 0.083 0.000 1.131 86 F HN 0.160 nan 8.300 nan 0.000 0.471 87 V N 7.146 126.694 119.914 -0.610 0.000 2.378 87 V HA 0.243 4.363 4.120 -0.001 0.000 0.288 87 V C -0.343 175.216 176.094 -0.892 0.000 1.016 87 V CA -0.973 60.945 62.300 -0.638 0.000 0.840 87 V CB 1.362 32.886 31.823 -0.498 0.000 0.994 87 V HN 0.811 nan 8.190 nan 0.000 0.431 88 N N 4.258 122.532 118.700 -0.709 0.000 2.419 88 N HA 0.372 5.111 4.740 -0.001 0.000 0.264 88 N C -1.099 174.219 175.510 -0.321 0.000 1.031 88 N CA -0.445 52.340 53.050 -0.443 0.000 0.951 88 N CB 0.658 39.016 38.487 -0.215 0.000 1.101 88 N HN 0.377 nan 8.380 nan 0.000 0.488 89 F N 1.477 121.390 119.950 -0.061 0.000 2.399 89 F HA 0.348 4.874 4.527 -0.001 0.000 0.342 89 F C 1.516 177.289 175.800 -0.046 0.000 1.106 89 F CA -0.180 57.778 58.000 -0.071 0.000 1.196 89 F CB 0.994 39.930 39.000 -0.107 0.000 1.163 89 F HN 0.371 nan 8.300 nan 0.000 0.547 101 Y N 3.872 124.062 120.300 -0.183 0.000 2.593 101 Y HA 0.291 4.840 4.550 -0.001 0.000 0.331 101 Y C 0.844 176.566 175.900 -0.297 0.000 0.986 101 Y CA -0.307 57.559 58.100 -0.390 0.000 1.262 101 Y CB 0.541 38.665 38.460 -0.561 0.000 1.098 101 Y HN 0.582 nan 8.280 nan 0.000 0.506 102 H N 1.564 120.542 119.070 -0.152 0.000 2.695 102 H HA -0.009 4.547 4.556 -0.001 0.000 0.267 102 H C 0.906 176.235 175.328 0.001 0.000 0.973 102 H CA 0.649 56.661 56.048 -0.060 0.000 1.223 102 H CB 0.828 30.579 29.762 -0.019 0.000 1.442 102 H HN 0.698 nan 8.280 nan 0.000 0.478 103 D N 0.458 120.864 120.400 0.009 0.000 2.363 103 D HA -0.034 4.605 4.640 -0.001 0.000 0.226 103 D C 0.440 176.965 176.300 0.375 0.000 1.020 103 D CA 0.103 54.189 54.000 0.144 0.000 0.892 103 D CB -0.147 40.786 40.800 0.221 0.000 0.900 103 D HN 0.334 nan 8.370 nan 0.000 0.531 104 F N -1.865 118.230 119.950 0.241 0.000 2.745 104 F HA 0.692 5.218 4.527 -0.001 0.000 0.316 104 F C -0.902 174.967 175.800 0.114 0.000 1.155 104 F CA -1.147 56.886 58.000 0.055 0.000 0.937 104 F CB 1.793 40.731 39.000 -0.102 0.000 1.361 104 F HN -0.221 nan 8.300 nan 0.000 0.472 105 T N 0.271 114.966 114.554 0.235 0.000 2.816 105 T HA 0.691 5.040 4.350 -0.001 0.000 0.299 105 T C -2.193 172.684 174.700 0.295 0.000 1.230 105 T CA -0.527 61.733 62.100 0.266 0.000 1.007 105 T CB 1.854 70.843 68.868 0.201 0.000 1.289 105 T HN 0.726 nan 8.240 nan 0.000 0.508 106 V N 3.069 123.178 119.914 0.326 0.000 2.540 106 V HA 0.797 4.916 4.120 -0.001 0.000 0.302 106 V C -0.015 176.202 176.094 0.205 0.000 1.035 106 V CA -0.561 61.923 62.300 0.307 0.000 0.873 106 V CB 1.258 33.306 31.823 0.374 0.000 0.992 106 V HN 0.860 nan 8.190 nan 0.000 0.428 107 V N 2.689 122.707 119.914 0.174 0.000 3.102 107 V HA 0.801 4.920 4.120 -0.001 0.000 0.312 107 V C -0.745 175.435 176.094 0.144 0.000 1.135 107 V CA -0.898 61.491 62.300 0.149 0.000 1.022 107 V CB 2.235 34.126 31.823 0.115 0.000 1.056 107 V HN 0.440 nan 8.190 nan 0.000 0.436 108 V N 1.926 121.905 119.914 0.107 0.000 2.370 108 V HA 0.927 5.047 4.120 -0.001 0.000 0.283 108 V C 0.452 176.578 176.094 0.052 0.000 1.023 108 V CA 0.594 62.905 62.300 0.019 0.000 0.857 108 V CB 0.639 32.347 31.823 -0.191 0.000 0.985 108 V HN 1.537 nan 8.190 nan 0.000 0.443 109 A N 3.359 126.263 122.820 0.140 0.000 2.593 109 A HA 0.730 5.049 4.320 -0.001 0.000 0.290 109 A C 0.192 177.875 177.584 0.164 0.000 1.126 109 A CA -0.232 51.861 52.037 0.094 0.000 0.695 109 A CB 1.615 20.592 19.000 -0.037 0.000 1.290 109 A HN 0.711 nan 8.150 nan 0.000 0.414 110 D N -0.143 120.299 120.400 0.070 0.000 2.240 110 D HA 0.108 4.748 4.640 -0.001 0.000 0.206 110 D C 0.826 177.184 176.300 0.097 0.000 0.963 110 D CA 1.325 55.376 54.000 0.086 0.000 0.863 110 D CB -0.072 40.750 40.800 0.036 0.000 0.973 110 D HN 0.692 nan 8.370 nan 0.000 0.501 111 S N -1.299 114.379 115.700 -0.038 0.000 2.570 111 S HA 0.546 5.015 4.470 -0.001 0.000 0.286 111 S C -2.413 171.922 174.600 -0.441 0.000 1.099 111 S CA -1.334 56.800 58.200 -0.111 0.000 0.913 111 S CB 2.596 65.751 63.200 -0.075 0.000 1.085 111 S HN -0.308 nan 8.310 nan 0.000 0.480 112 P HA -0.121 nan 4.420 nan 0.000 0.219 112 P C 1.384 178.489 177.300 -0.325 0.000 1.146 112 P CA 1.196 63.994 63.100 -0.502 0.000 0.808 112 P CB 0.082 31.683 31.700 -0.165 0.000 0.779 113 Q N -0.357 119.320 119.800 -0.205 0.000 2.046 113 Q HA -0.102 4.238 4.340 -0.001 0.000 0.200 113 Q C 2.263 178.180 176.000 -0.138 0.000 0.975 113 Q CA 2.126 57.847 55.803 -0.135 0.000 0.836 113 Q CB -1.205 27.482 28.738 -0.085 0.000 0.896 113 Q HN 0.395 nan 8.270 nan 0.000 0.428 114 S N 0.751 116.360 115.700 -0.151 0.000 2.428 114 S HA 0.041 4.510 4.470 -0.001 0.000 0.230 114 S C 2.169 176.684 174.600 -0.143 0.000 1.014 114 S CA 0.774 58.905 58.200 -0.115 0.000 0.957 114 S CB -0.214 62.935 63.200 -0.085 0.000 0.784 114 S HN 0.355 nan 8.310 nan 0.000 0.499 115 A N 2.664 125.320 122.820 -0.274 0.000 1.883 115 A HA -0.096 4.224 4.320 -0.001 0.000 0.217 115 A C 2.269 179.752 177.584 -0.169 0.000 1.186 115 A CA 1.683 53.550 52.037 -0.284 0.000 0.624 115 A CB -0.661 17.954 19.000 -0.641 0.000 0.822 115 A HN 0.570 nan 8.150 nan 0.000 0.444 116 K N -0.641 119.653 120.400 -0.176 0.000 2.097 116 K HA -0.178 4.142 4.320 -0.001 0.000 0.206 116 K C 2.373 178.946 176.600 -0.045 0.000 1.049 116 K CA 1.623 57.840 56.287 -0.117 0.000 0.933 116 K CB -0.205 32.230 32.500 -0.109 0.000 0.717 116 K HN 0.615 nan 8.250 nan 0.000 0.442 117 Q N 0.599 120.374 119.800 -0.042 0.000 2.050 117 Q HA -0.121 4.219 4.340 -0.001 0.000 0.202 117 Q C 2.197 178.212 176.000 0.026 0.000 0.980 117 Q CA 1.243 57.044 55.803 -0.004 0.000 0.840 117 Q CB -0.101 28.628 28.738 -0.014 0.000 0.898 117 Q HN 0.287 nan 8.270 nan 0.000 0.424 118 L N -0.029 121.204 121.223 0.016 0.000 2.141 118 L HA -0.152 4.188 4.340 -0.001 0.000 0.209 118 L C 2.426 179.348 176.870 0.087 0.000 1.094 118 L CA 0.849 55.719 54.840 0.049 0.000 0.763 118 L CB -0.452 41.633 42.059 0.043 0.000 0.908 118 L HN 0.201 nan 8.230 nan 0.000 0.437 119 A N 0.057 122.923 122.820 0.078 0.000 1.930 119 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 119 A C 2.377 180.154 177.584 0.322 0.000 1.175 119 A CA 1.263 53.390 52.037 0.151 0.000 0.627 119 A CB -0.372 18.613 19.000 -0.024 0.000 0.815 119 A HN 0.291 nan 8.150 nan 0.000 0.443 120 R N -0.491 120.153 120.500 0.239 0.000 2.081 120 R HA -0.046 4.293 4.340 -0.001 0.000 0.235 120 R C 2.313 178.709 176.300 0.159 0.000 1.131 120 R CA 1.236 57.466 56.100 0.216 0.000 0.960 120 R CB -0.385 29.992 30.300 0.128 0.000 0.856 120 R HN 0.488 nan 8.270 nan 0.000 0.436 121 A N 1.351 124.250 122.820 0.132 0.000 2.119 121 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 121 A C 1.768 179.424 177.584 0.119 0.000 1.153 121 A CA 0.889 52.991 52.037 0.108 0.000 0.692 121 A CB -0.229 18.818 19.000 0.079 0.000 0.799 121 A HN 0.488 nan 8.150 nan 0.000 0.458 122 Q N -2.098 117.792 119.800 0.150 0.000 2.320 122 Q HA 0.174 4.514 4.340 -0.001 0.000 0.201 122 Q C 1.324 177.409 176.000 0.143 0.000 0.910 122 Q CA 0.058 55.940 55.803 0.132 0.000 0.946 122 Q CB -0.404 28.416 28.738 0.136 0.000 1.062 122 Q HN 0.518 nan 8.270 nan 0.000 0.503 123 F N 2.365 122.316 119.950 0.002 0.000 2.118 123 F HA -0.009 4.518 4.527 -0.001 0.000 0.293 123 F C 0.868 176.657 175.800 -0.018 0.000 1.102 123 F CA 1.177 59.150 58.000 -0.045 0.000 1.247 123 F CB 0.262 39.176 39.000 -0.144 0.000 1.017 123 F HN 0.157 nan 8.300 nan 0.000 0.475 143 D N 1.919 122.311 120.400 -0.014 0.000 2.497 143 D HA 0.635 5.275 4.640 -0.001 0.000 0.243 143 D C -1.144 175.114 176.300 -0.070 0.000 1.039 143 D CA -0.357 53.619 54.000 -0.041 0.000 1.052 143 D CB 2.700 43.460 40.800 -0.068 0.000 1.344 143 D HN 0.600 nan 8.370 nan 0.000 0.553 144 D N -0.547 119.794 120.400 -0.100 0.000 2.350 144 D HA 0.475 5.114 4.640 -0.001 0.000 0.245 144 D C -1.096 175.130 176.300 -0.124 0.000 1.036 144 D CA -0.454 53.496 54.000 -0.083 0.000 0.848 144 D CB 1.066 41.838 40.800 -0.047 0.000 1.307 144 D HN 0.454 nan 8.370 nan 0.000 0.469 145 C N 3.078 122.337 119.300 -0.068 0.000 2.802 145 C HA 0.906 5.365 4.460 -0.001 0.000 0.307 145 C C -1.546 173.497 174.990 0.089 0.000 1.222 145 C CA -0.911 58.087 59.018 -0.034 0.000 1.580 145 C CB 0.298 27.999 27.740 -0.065 0.000 2.119 145 C HN 0.604 nan 8.230 nan 0.000 0.479 146 L N 2.922 124.253 121.223 0.181 0.000 2.408 146 L HA 0.699 5.038 4.340 -0.001 0.000 0.268 146 L C -0.376 176.568 176.870 0.124 0.000 0.986 146 L CA -0.080 54.865 54.840 0.175 0.000 0.820 146 L CB 1.516 43.700 42.059 0.209 0.000 1.303 146 L HN 1.146 nan 8.230 nan 0.000 0.411 147 C N 5.010 124.305 119.300 -0.008 0.000 2.394 147 C HA 0.587 5.047 4.460 -0.001 0.000 0.362 147 C C 0.189 174.994 174.990 -0.310 0.000 1.268 147 C CA -0.546 58.277 59.018 -0.324 0.000 1.828 147 C CB -0.202 27.342 27.740 -0.326 0.000 2.442 147 C HN 0.561 nan 8.230 nan 0.000 0.549 148 V N 8.179 127.845 119.914 -0.413 0.000 2.218 148 V HA 0.259 4.379 4.120 -0.001 0.000 0.261 148 V C 0.562 176.474 176.094 -0.303 0.000 1.142 148 V CA 0.160 62.204 62.300 -0.426 0.000 0.965 148 V CB 0.296 31.700 31.823 -0.698 0.000 1.190 148 V HN 0.984 nan 8.190 nan 0.000 0.478 149 D N 2.540 122.811 120.400 -0.214 0.000 2.473 149 D HA 0.115 4.755 4.640 -0.001 0.000 0.242 149 D C 0.336 176.595 176.300 -0.068 0.000 1.106 149 D CA -0.007 53.924 54.000 -0.114 0.000 0.854 149 D CB 1.070 41.819 40.800 -0.085 0.000 1.192 149 D HN 0.422 nan 8.370 nan 0.000 0.503 150 L N 1.505 122.646 121.223 -0.137 0.000 2.404 150 L HA 0.494 4.833 4.340 -0.001 0.000 0.272 150 L C -1.753 175.023 176.870 -0.158 0.000 0.980 150 L CA -0.750 53.953 54.840 -0.228 0.000 0.836 150 L CB 2.214 44.109 42.059 -0.273 0.000 1.238 150 L HN -0.242 nan 8.230 nan 0.000 0.408 151 V N 3.068 122.912 119.914 -0.116 0.000 2.524 151 V HA 0.298 4.418 4.120 -0.001 0.000 0.297 151 V C -0.790 175.321 176.094 0.028 0.000 1.035 151 V CA -0.769 61.513 62.300 -0.029 0.000 0.867 151 V CB 1.615 33.444 31.823 0.011 0.000 1.004 151 V HN 0.818 nan 8.190 nan 0.000 0.426 152 D N 4.331 124.746 120.400 0.025 0.000 2.697 152 D HA -0.196 4.444 4.640 -0.001 0.000 0.235 152 D C 0.826 177.158 176.300 0.053 0.000 1.167 152 D CA 1.195 55.233 54.000 0.062 0.000 0.656 152 D CB -0.879 39.992 40.800 0.118 0.000 1.025 152 D HN 0.850 nan 8.370 nan 0.000 0.419 153 N N -1.266 117.374 118.700 -0.100 0.000 2.753 153 N HA -0.255 4.485 4.740 -0.001 0.000 0.251 153 N C -0.533 174.729 175.510 -0.413 0.000 1.097 153 N CA 1.165 54.065 53.050 -0.249 0.000 0.786 153 N CB -1.383 36.979 38.487 -0.208 0.000 1.137 153 N HN 0.635 nan 8.380 nan 0.000 0.566 154 H N -0.967 117.988 119.070 -0.192 0.000 2.489 154 H HA 0.421 4.976 4.556 -0.001 0.000 0.343 154 H C -0.379 174.828 175.328 -0.201 0.000 1.086 154 H CA -0.416 55.560 56.048 -0.120 0.000 1.198 154 H CB 0.645 30.388 29.762 -0.031 0.000 1.490 154 H HN 0.004 nan 8.280 nan 0.000 0.504 155 Y N 1.354 121.708 120.300 0.090 0.000 2.304 155 Y HA 0.284 4.833 4.550 -0.001 0.000 0.328 155 Y C 0.075 176.002 175.900 0.045 0.000 1.123 155 Y CA -0.567 57.556 58.100 0.038 0.000 1.218 155 Y CB 0.939 39.407 38.460 0.013 0.000 1.207 155 Y HN 0.317 nan 8.280 nan 0.000 0.495 156 V N 3.705 123.707 119.914 0.147 0.000 2.364 156 V HA 0.343 4.463 4.120 -0.001 0.000 0.272 156 V C -0.043 176.098 176.094 0.079 0.000 1.036 156 V CA -0.616 61.728 62.300 0.074 0.000 0.880 156 V CB 0.787 32.598 31.823 -0.020 0.000 0.991 156 V HN 0.900 nan 8.190 nan 0.000 0.460 157 T N 3.791 118.410 114.554 0.108 0.000 2.885 157 T HA 0.824 5.174 4.350 -0.001 0.000 0.285 157 T C -0.763 174.027 174.700 0.150 0.000 1.019 157 T CA -0.782 61.382 62.100 0.107 0.000 1.010 157 T CB 1.740 70.670 68.868 0.102 0.000 1.022 157 T HN 0.285 nan 8.240 nan 0.000 0.466 158 L N 1.459 122.767 121.223 0.143 0.000 2.334 158 L HA 0.680 5.019 4.340 -0.001 0.000 0.276 158 L C 0.039 177.115 176.870 0.342 0.000 1.014 158 L CA -0.808 54.160 54.840 0.212 0.000 0.815 158 L CB 1.907 44.017 42.059 0.085 0.000 1.268 158 L HN 0.790 nan 8.230 nan 0.000 0.428 159 E N 2.565 123.012 120.200 0.411 0.000 2.265 159 E HA 0.217 4.566 4.350 -0.001 0.000 0.262 159 E C -1.615 175.157 176.600 0.286 0.000 0.889 159 E CA -0.731 55.887 56.400 0.363 0.000 0.789 159 E CB 1.775 31.685 29.700 0.350 0.000 1.221 159 E HN 0.419 nan 8.360 nan 0.000 0.414 160 F N 5.184 125.142 119.950 0.014 0.000 2.541 160 F HA 0.072 4.598 4.527 -0.001 0.000 0.378 160 F C 0.585 176.328 175.800 -0.095 0.000 1.068 160 F CA 0.608 58.421 58.000 -0.312 0.000 1.199 160 F CB 0.653 39.371 39.000 -0.470 0.000 1.091 160 F HN 0.517 nan 8.300 nan 0.000 0.555 161 D N 2.356 122.374 120.400 -0.637 0.000 2.525 161 D HA 0.177 4.817 4.640 -0.001 0.000 0.231 161 D C 1.366 177.292 176.300 -0.622 0.000 1.216 161 D CA 0.491 54.228 54.000 -0.438 0.000 0.813 161 D CB 0.024 40.764 40.800 -0.100 0.000 1.108 161 D HN 0.801 nan 8.370 nan 0.000 0.524 162 G N 0.404 108.556 108.800 -1.081 0.000 2.205 162 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.261 162 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.261 162 G C 0.028 174.721 174.900 -0.346 0.000 0.980 162 G CA 0.218 44.906 45.100 -0.687 0.000 0.632 162 G HN 0.432 nan 8.290 nan 0.000 0.533 163 E N 0.892 120.887 120.200 -0.340 0.000 2.373 163 E HA 0.347 4.697 4.350 -0.001 0.000 0.267 163 E C 0.253 176.705 176.600 -0.246 0.000 1.032 163 E CA 0.001 56.176 56.400 -0.375 0.000 0.889 163 E CB 0.430 29.648 29.700 -0.804 0.000 0.984 163 E HN 0.305 nan 8.360 nan 0.000 0.425 164 Q N 1.831 121.537 119.800 -0.157 0.000 2.248 164 Q HA 0.313 4.652 4.340 -0.001 0.000 0.263 164 Q C -0.798 175.194 176.000 -0.014 0.000 1.007 164 Q CA -0.495 55.284 55.803 -0.040 0.000 0.877 164 Q CB 2.137 30.867 28.738 -0.014 0.000 1.315 164 Q HN 0.497 nan 8.270 nan 0.000 0.454 165 Q N 1.725 121.546 119.800 0.035 0.000 2.263 165 Q HA 0.385 4.724 4.340 -0.001 0.000 0.262 165 Q C -2.515 173.503 176.000 0.030 0.000 0.984 165 Q CA -1.634 54.182 55.803 0.023 0.000 0.813 165 Q CB 1.847 30.547 28.738 -0.062 0.000 1.299 165 Q HN 0.300 nan 8.270 nan 0.000 0.428 166 P HA 0.069 nan 4.420 nan 0.000 0.271 166 P C -0.577 176.765 177.300 0.069 0.000 1.226 166 P CA -0.394 62.733 63.100 0.044 0.000 0.765 166 P CB 0.577 32.293 31.700 0.026 0.000 0.835 167 L N 5.696 126.985 121.223 0.109 0.000 2.384 167 L HA 0.167 4.506 4.340 -0.001 0.000 0.258 167 L C -0.074 176.933 176.870 0.229 0.000 1.266 167 L CA -0.067 54.891 54.840 0.197 0.000 1.162 167 L CB -0.745 41.447 42.059 0.222 0.000 1.375 167 L HN 0.254 nan 8.230 nan 0.000 0.420 168 V N 1.531 121.533 119.914 0.145 0.000 3.078 168 V HA 0.781 4.900 4.120 -0.001 0.000 0.311 168 V C -2.668 173.391 176.094 -0.058 0.000 1.138 168 V CA -2.291 59.974 62.300 -0.058 0.000 1.007 168 V CB 1.632 33.402 31.823 -0.090 0.000 1.045 168 V HN 0.308 nan 8.190 nan 0.000 0.432 169 P HA 0.322 nan 4.420 nan 0.000 0.271 169 P C -0.257 176.989 177.300 -0.090 0.000 1.216 169 P CA 0.046 63.055 63.100 -0.152 0.000 0.776 169 P CB 0.606 32.120 31.700 -0.310 0.000 0.881 170 D N 0.255 120.609 120.400 -0.077 0.000 2.183 170 D HA -0.016 4.623 4.640 -0.001 0.000 0.203 170 D C 0.015 176.266 176.300 -0.082 0.000 0.969 170 D CA 1.369 55.332 54.000 -0.061 0.000 0.842 170 D CB 0.024 40.816 40.800 -0.013 0.000 0.957 170 D HN 0.436 nan 8.370 nan 0.000 0.484 171 W N 0.866 121.870 121.300 -0.493 0.000 3.256 171 W HA 0.314 4.973 4.660 -0.001 0.000 0.324 171 W C -1.608 174.762 176.519 -0.250 0.000 1.196 171 W CA -0.899 56.227 57.345 -0.364 0.000 1.206 171 W CB 1.185 30.381 29.460 -0.441 0.000 1.385 171 W HN -0.357 nan 8.180 nan 0.000 0.522 172 K N 4.539 124.305 120.400 -1.056 0.000 2.469 172 K HA 0.965 5.285 4.320 -0.001 0.000 0.254 172 K C -0.317 175.374 176.600 -1.515 0.000 0.939 172 K CA -0.580 55.041 56.287 -1.110 0.000 0.812 172 K CB 2.412 34.612 32.500 -0.499 0.000 1.301 172 K HN 0.920 nan 8.250 nan 0.000 0.433 173 G N 0.761 108.877 108.800 -1.140 0.000 2.455 173 G HA2 0.109 4.068 3.960 -0.001 0.000 0.223 173 G HA3 0.109 4.068 3.960 -0.001 0.000 0.223 173 G C -2.307 172.594 174.900 0.003 0.000 1.226 173 G CA -0.706 44.074 45.100 -0.534 0.000 0.948 173 G HN 0.583 nan 8.290 nan 0.000 0.478 174 Y N 1.134 121.541 120.300 0.178 0.000 2.322 174 Y HA 0.716 5.266 4.550 -0.001 0.000 0.324 174 Y C -0.623 175.472 175.900 0.325 0.000 1.027 174 Y CA -0.707 57.531 58.100 0.230 0.000 1.179 174 Y CB 2.248 40.734 38.460 0.045 0.000 1.136 174 Y HN 0.570 nan 8.280 nan 0.000 0.449 175 Q N 8.604 128.488 119.800 0.140 0.000 2.397 175 Q HA 0.502 4.841 4.340 -0.001 0.000 0.260 175 Q C -2.966 172.934 176.000 -0.167 0.000 1.002 175 Q CA -2.391 53.451 55.803 0.064 0.000 0.716 175 Q CB 1.854 30.622 28.738 0.051 0.000 1.258 175 Q HN 0.337 nan 8.270 nan 0.000 0.477 176 P HA 0.008 nan 4.420 nan 0.000 0.267 176 P C -0.931 176.214 177.300 -0.258 0.000 1.205 176 P CA -0.106 62.882 63.100 -0.187 0.000 0.765 176 P CB 0.543 32.211 31.700 -0.052 0.000 0.828 177 L N 6.938 127.947 121.223 -0.357 0.000 2.367 177 L HA 0.319 4.658 4.340 -0.001 0.000 0.275 177 L C -1.732 174.955 176.870 -0.306 0.000 1.129 177 L CA -1.231 53.305 54.840 -0.507 0.000 0.839 177 L CB -0.372 41.343 42.059 -0.574 0.000 1.133 177 L HN 0.341 nan 8.230 nan 0.000 0.453 178 P HA 0.166 nan 4.420 nan 0.000 0.272 178 P C -0.710 176.533 177.300 -0.096 0.000 1.230 178 P CA -0.429 62.600 63.100 -0.118 0.000 0.788 178 P CB 0.583 32.253 31.700 -0.049 0.000 0.949 179 E N 0.000 120.165 120.200 -0.059 0.000 2.725 179 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 179 E CA 0.000 56.373 56.400 -0.044 0.000 0.976 179 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 179 E HN 0.000 nan 8.360 nan 0.000 0.440