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 1raf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.089 176.300 -0.351 0.000 1.140 1 M CA 0.000 55.219 55.300 -0.135 0.000 0.988 1 M CB 0.000 32.524 32.600 -0.127 0.000 1.302 2 T N 0.790 115.217 114.554 -0.213 0.000 3.841 2 T HA 0.235 4.585 4.350 -0.000 0.000 0.428 2 T C -0.695 173.956 174.700 -0.081 0.000 1.447 2 T CA -0.647 61.325 62.100 -0.213 0.000 1.135 2 T CB 0.432 69.295 68.868 -0.008 0.000 1.389 2 T HN 0.902 nan 8.240 nan 0.000 0.461 3 H N 1.878 120.926 119.070 -0.037 0.000 1.627 3 H HA -0.157 4.399 4.556 -0.000 0.000 0.340 3 H C 0.978 176.302 175.328 -0.006 0.000 0.816 3 H CA 0.911 56.947 56.048 -0.019 0.000 1.119 3 H CB -1.229 28.521 29.762 -0.020 0.000 1.527 3 H HN 0.591 nan 8.280 nan 0.000 0.287 4 D N 0.778 121.210 120.400 0.053 0.000 2.242 4 D HA -0.284 4.356 4.640 -0.000 0.000 0.193 4 D C 1.373 177.700 176.300 0.046 0.000 1.005 4 D CA 2.563 56.592 54.000 0.048 0.000 0.856 4 D CB -0.031 40.784 40.800 0.025 0.000 1.001 4 D HN 0.857 nan 8.370 nan 0.000 0.452 5 N N -1.277 117.444 118.700 0.034 0.000 1.387 5 N HA -0.371 4.369 4.740 -0.000 0.000 0.119 5 N C 0.046 175.566 175.510 0.017 0.000 0.852 5 N CA 1.819 54.884 53.050 0.025 0.000 0.874 5 N CB -0.673 37.831 38.487 0.028 0.000 0.970 5 N HN 0.434 nan 8.380 nan 0.000 0.642 6 K N -1.880 118.527 120.400 0.012 0.000 2.600 6 K HA 0.329 4.649 4.320 -0.000 0.000 0.210 6 K C 1.235 177.837 176.600 0.004 0.000 1.650 6 K CA 0.404 56.695 56.287 0.007 0.000 1.024 6 K CB -0.207 32.296 32.500 0.005 0.000 1.370 6 K HN 0.418 nan 8.250 nan 0.000 0.619 7 L N 0.168 121.394 121.223 0.004 0.000 2.201 7 L HA 0.112 4.452 4.340 -0.000 0.000 0.212 7 L C 1.210 178.078 176.870 -0.002 0.000 1.105 7 L CA 1.452 56.293 54.840 0.002 0.000 0.775 7 L CB -0.689 41.373 42.059 0.004 0.000 0.913 7 L HN 0.365 nan 8.230 nan 0.000 0.440 8 Q N 0.360 120.161 119.800 0.000 0.000 3.853 8 Q HA 0.482 4.822 4.340 -0.000 0.000 0.220 8 Q C -0.510 175.494 176.000 0.006 0.000 0.826 8 Q CA -0.367 55.433 55.803 -0.004 0.000 0.821 8 Q CB -0.411 nan 28.738 nan 0.000 1.546 8 Q HN 0.137 nan 8.270 nan 0.000 0.410 9 V N 1.184 121.102 119.914 0.007 0.000 2.644 9 V HA 0.067 4.187 4.120 -0.000 0.000 0.305 9 V C 0.762 176.873 176.094 0.028 0.000 1.053 9 V CA 0.223 62.532 62.300 0.017 0.000 1.186 9 V CB 0.351 32.181 31.823 0.011 0.000 0.895 9 V HN 0.770 nan 8.190 nan 0.000 0.490 10 E N 2.490 122.717 120.200 0.045 0.000 2.312 10 E HA 0.564 4.914 4.350 -0.000 0.000 0.259 10 E C 0.567 177.215 176.600 0.080 0.000 1.122 10 E CA -0.320 56.121 56.400 0.067 0.000 0.922 10 E CB 1.002 30.759 29.700 0.095 0.000 1.109 10 E HN 1.010 nan 8.360 nan 0.000 0.442 11 A N 1.799 124.691 122.820 0.119 0.000 1.855 11 A HA -0.181 4.139 4.320 -0.000 0.000 0.341 11 A C 0.324 178.023 177.584 0.192 0.000 0.728 11 A CA 0.746 52.898 52.037 0.190 0.000 1.537 11 A CB -1.554 17.637 19.000 0.319 0.000 0.612 11 A HN 0.504 nan 8.150 nan 0.000 0.202 12 I N -0.217 120.404 120.570 0.084 0.000 2.577 12 I HA 0.569 4.739 4.170 -0.000 0.000 0.300 12 I C 0.341 176.354 176.117 -0.173 0.000 0.990 12 I CA -0.956 60.342 61.300 -0.004 0.000 1.283 12 I CB 1.392 39.358 38.000 -0.056 0.000 1.411 12 I HN 0.577 nan 8.210 nan 0.000 0.515 13 K N 5.598 125.835 120.400 -0.271 0.000 2.268 13 K HA 0.227 4.547 4.320 -0.000 0.000 0.276 13 K C -0.318 176.108 176.600 -0.290 0.000 1.080 13 K CA -0.576 55.360 56.287 -0.585 0.000 0.910 13 K CB 0.410 32.651 32.500 -0.431 0.000 1.163 13 K HN 0.784 nan 8.250 nan 0.000 0.465 14 R N 2.448 122.796 120.500 -0.254 0.000 1.299 14 R HA -0.198 4.142 4.340 -0.000 0.000 0.403 14 R C -0.922 175.244 176.300 -0.223 0.000 1.341 14 R CA 1.525 57.561 56.100 -0.106 0.000 1.321 14 R CB -1.391 28.912 30.300 0.006 0.000 3.692 14 R HN 1.003 nan 8.270 nan 0.000 0.479 15 G N 1.883 110.453 108.800 -0.383 0.000 2.352 15 G HA2 0.217 4.177 3.960 -0.000 0.000 0.283 15 G HA3 0.217 4.177 3.960 -0.000 0.000 0.283 15 G C -1.398 173.217 174.900 -0.475 0.000 1.308 15 G CA -0.146 44.587 45.100 -0.613 0.000 0.892 15 G HN 0.717 nan 8.290 nan 0.000 0.504 16 T N -0.342 114.006 114.554 -0.343 0.000 2.888 16 T HA 0.662 5.011 4.350 -0.000 0.000 0.284 16 T C -0.670 173.974 174.700 -0.093 0.000 1.017 16 T CA -0.437 61.561 62.100 -0.170 0.000 1.022 16 T CB 1.934 70.716 68.868 -0.142 0.000 1.013 16 T HN 0.870 nan 8.240 nan 0.000 0.465 17 V N 3.448 123.336 119.914 -0.042 0.000 2.447 17 V HA 0.421 4.541 4.120 -0.000 0.000 0.292 17 V C -0.677 175.410 176.094 -0.012 0.000 1.021 17 V CA -0.717 61.567 62.300 -0.027 0.000 0.850 17 V CB 1.238 33.054 31.823 -0.012 0.000 1.005 17 V HN 0.759 nan 8.190 nan 0.000 0.426 18 I N 4.595 125.156 120.570 -0.015 0.000 2.304 18 I HA 0.447 4.617 4.170 -0.000 0.000 0.291 18 I C -0.137 175.978 176.117 -0.004 0.000 1.018 18 I CA 0.230 61.528 61.300 -0.003 0.000 1.260 18 I CB 1.234 39.228 38.000 -0.010 0.000 1.390 18 I HN 0.580 nan 8.210 nan 0.000 0.475 19 D N 3.542 123.945 120.400 0.004 0.000 2.423 19 D HA 0.421 5.061 4.640 -0.000 0.000 0.235 19 D C -0.327 175.974 176.300 0.001 0.000 1.011 19 D CA -0.423 53.545 54.000 -0.053 0.000 0.963 19 D CB 0.768 41.511 40.800 -0.094 0.000 1.349 19 D HN 0.548 nan 8.370 nan 0.000 0.508 20 H N -0.442 118.641 119.070 0.022 0.000 2.880 20 H HA -0.137 4.418 4.556 -0.000 0.000 0.304 20 H C -0.368 174.979 175.328 0.031 0.000 1.259 20 H CA 0.322 56.385 56.048 0.025 0.000 1.153 20 H CB -1.418 28.357 29.762 0.022 0.000 1.395 20 H HN 0.287 nan 8.280 nan 0.000 0.420 21 I N 0.624 121.245 120.570 0.085 0.000 2.496 21 I HA 0.022 4.192 4.170 -0.000 0.000 0.285 21 I C -0.988 175.182 176.117 0.088 0.000 1.080 21 I CA -1.887 59.463 61.300 0.083 0.000 1.404 21 I CB 1.061 39.096 38.000 0.058 0.000 1.403 21 I HN 0.019 nan 8.210 nan 0.000 0.539 22 P HA -0.188 nan 4.420 nan 0.000 0.211 22 P C -0.669 176.676 177.300 0.074 0.000 1.181 22 P CA 1.416 64.570 63.100 0.088 0.000 0.929 22 P CB 0.234 31.989 31.700 0.092 0.000 0.789 23 A N -3.351 119.511 122.820 0.071 0.000 2.259 23 A HA 0.231 4.551 4.320 -0.000 0.000 0.276 23 A C -0.314 177.308 177.584 0.063 0.000 0.938 23 A CA -0.328 51.743 52.037 0.058 0.000 0.750 23 A CB -0.237 18.791 19.000 0.046 0.000 0.919 23 A HN 0.150 nan 8.150 nan 0.000 0.346 24 Q N -0.674 119.163 119.800 0.061 0.000 2.224 24 Q HA -0.275 4.065 4.340 -0.000 0.000 0.189 24 Q C 0.876 176.937 176.000 0.101 0.000 0.639 24 Q CA 2.151 57.998 55.803 0.073 0.000 1.436 24 Q CB -1.691 27.081 28.738 0.056 0.000 1.626 24 Q HN 1.042 nan 8.270 nan 0.000 0.768 25 I N -0.085 120.545 120.570 0.100 0.000 3.226 25 I HA 0.002 4.171 4.170 -0.000 0.000 0.277 25 I C 2.273 178.443 176.117 0.088 0.000 1.243 25 I CA 1.236 62.597 61.300 0.102 0.000 1.459 25 I CB -0.122 37.956 38.000 0.130 0.000 1.093 25 I HN 0.311 nan 8.210 nan 0.000 0.453 26 G N 0.512 109.371 108.800 0.099 0.000 2.453 26 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.215 26 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.215 26 G C 1.679 176.650 174.900 0.119 0.000 1.201 26 G CA 0.640 45.796 45.100 0.093 0.000 0.784 26 G HN 0.354 nan 8.290 nan 0.000 0.545 27 F N 1.714 121.661 119.950 -0.005 0.000 2.161 27 F HA -0.015 4.512 4.527 -0.000 0.000 0.300 27 F C 2.588 178.368 175.800 -0.033 0.000 1.089 27 F CA 1.857 59.848 58.000 -0.015 0.000 1.282 27 F CB -0.140 38.851 39.000 -0.014 0.000 1.010 27 F HN 0.090 nan 8.300 nan 0.000 0.485 28 K N 0.675 121.066 120.400 -0.014 0.000 2.059 28 K HA -0.200 4.120 4.320 -0.000 0.000 0.212 28 K C 2.031 178.472 176.600 -0.265 0.000 1.050 28 K CA 2.138 58.321 56.287 -0.174 0.000 0.927 28 K CB -0.700 31.735 32.500 -0.108 0.000 0.714 28 K HN 0.419 nan 8.250 nan 0.000 0.447 29 L N -0.011 121.134 121.223 -0.131 0.000 2.083 29 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 29 L C 2.059 178.922 176.870 -0.013 0.000 1.083 29 L CA 0.519 55.362 54.840 0.005 0.000 0.752 29 L CB -0.473 41.621 42.059 0.059 0.000 0.899 29 L HN 0.187 nan 8.230 nan 0.000 0.433 30 L N -0.739 120.412 121.223 -0.121 0.000 2.093 30 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 30 L C 2.650 179.381 176.870 -0.231 0.000 1.085 30 L CA 1.422 56.181 54.840 -0.136 0.000 0.755 30 L CB -1.404 40.573 42.059 -0.137 0.000 0.904 30 L HN 0.197 nan 8.230 nan 0.000 0.435 31 S N 0.116 115.558 115.700 -0.430 0.000 2.349 31 S HA -0.135 4.335 4.470 -0.000 0.000 0.216 31 S C 1.936 176.362 174.600 -0.289 0.000 1.033 31 S CA 0.813 58.765 58.200 -0.413 0.000 1.021 31 S CB -0.419 62.462 63.200 -0.532 0.000 0.968 31 S HN 0.181 nan 8.310 nan 0.000 0.426 32 L N 0.417 121.423 121.223 -0.363 0.000 2.043 32 L HA -0.034 4.306 4.340 -0.000 0.000 0.212 32 L C 1.401 177.964 176.870 -0.512 0.000 1.075 32 L CA 1.693 56.212 54.840 -0.534 0.000 0.752 32 L CB -1.055 40.441 42.059 -0.938 0.000 0.891 32 L HN 0.271 nan 8.230 nan 0.000 0.432 33 F N -0.380 119.493 119.950 -0.128 0.000 2.668 33 F HA 0.190 4.717 4.527 -0.000 0.000 0.297 33 F C 0.803 176.564 175.800 -0.066 0.000 1.124 33 F CA -0.839 57.116 58.000 -0.074 0.000 1.353 33 F CB -0.255 38.707 39.000 -0.063 0.000 0.992 33 F HN -0.128 nan 8.300 nan 0.000 0.524 34 K N 0.697 121.116 120.400 0.032 0.000 3.100 34 K HA -0.235 4.085 4.320 -0.000 0.000 0.261 34 K C 1.010 177.620 176.600 0.016 0.000 0.920 34 K CA 0.344 56.630 56.287 -0.001 0.000 0.683 34 K CB -2.109 30.391 32.500 0.000 0.000 1.349 34 K HN 0.493 nan 8.250 nan 0.000 0.473 35 L N -0.096 121.138 121.223 0.020 0.000 2.353 35 L HA -0.143 4.197 4.340 -0.000 0.000 0.220 35 L C 2.192 179.059 176.870 -0.006 0.000 1.133 35 L CA 1.814 56.660 54.840 0.009 0.000 0.798 35 L CB -0.691 41.371 42.059 0.004 0.000 0.922 35 L HN 0.416 nan 8.230 nan 0.000 0.445 36 T N -3.918 110.629 114.554 -0.010 0.000 3.023 36 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 36 T C 1.067 175.763 174.700 -0.006 0.000 1.093 36 T CA 0.302 62.396 62.100 -0.009 0.000 1.129 36 T CB -0.169 68.690 68.868 -0.015 0.000 0.899 36 T HN 0.201 nan 8.240 nan 0.000 0.491 37 E N 2.682 122.879 120.200 -0.005 0.000 2.392 37 E HA 0.206 4.556 4.350 -0.000 0.000 0.307 37 E C -0.245 176.353 176.600 -0.003 0.000 1.505 37 E CA -0.296 56.102 56.400 -0.003 0.000 1.716 37 E CB -0.212 29.487 29.700 -0.001 0.000 1.450 37 E HN 0.634 nan 8.360 nan 0.000 0.484 38 T N -3.013 111.537 114.554 -0.006 0.000 2.906 38 T HA 0.291 4.641 4.350 -0.000 0.000 0.295 38 T C 0.250 174.945 174.700 -0.008 0.000 1.075 38 T CA -0.993 61.102 62.100 -0.009 0.000 1.005 38 T CB 1.591 70.449 68.868 -0.017 0.000 1.136 38 T HN -0.119 nan 8.240 nan 0.000 0.498 39 D N 0.868 121.263 120.400 -0.008 0.000 2.336 39 D HA 0.080 4.720 4.640 -0.000 0.000 0.228 39 D C 0.284 176.577 176.300 -0.012 0.000 1.120 39 D CA 0.007 54.002 54.000 -0.007 0.000 0.839 39 D CB 0.453 41.251 40.800 -0.005 0.000 0.932 39 D HN 0.346 nan 8.370 nan 0.000 0.509 40 Q N 0.299 120.087 119.800 -0.019 0.000 2.317 40 Q HA 0.264 4.604 4.340 -0.000 0.000 0.229 40 Q C 0.567 176.552 176.000 -0.026 0.000 0.984 40 Q CA -0.189 55.597 55.803 -0.028 0.000 0.911 40 Q CB 1.265 29.977 28.738 -0.043 0.000 1.217 40 Q HN 0.010 nan 8.270 nan 0.000 0.501 41 R N 1.072 121.555 120.500 -0.028 0.000 2.316 41 R HA 0.343 4.683 4.340 -0.000 0.000 0.314 41 R C -0.204 176.080 176.300 -0.028 0.000 1.069 41 R CA -0.050 56.037 56.100 -0.022 0.000 0.959 41 R CB 0.150 30.438 30.300 -0.019 0.000 0.987 41 R HN 0.457 nan 8.270 nan 0.000 0.446 42 I N 2.126 122.684 120.570 -0.019 0.000 2.412 42 I HA 0.251 4.420 4.170 -0.000 0.000 0.296 42 I C 0.136 176.247 176.117 -0.009 0.000 0.987 42 I CA -0.406 60.883 61.300 -0.019 0.000 1.180 42 I CB 2.190 40.183 38.000 -0.012 0.000 1.340 42 I HN 0.424 nan 8.210 nan 0.000 0.455 43 T N 6.743 121.291 114.554 -0.010 0.000 2.841 43 T HA 0.696 5.046 4.350 -0.000 0.000 0.283 43 T C -0.383 174.318 174.700 0.001 0.000 1.000 43 T CA -0.405 61.694 62.100 -0.002 0.000 0.977 43 T CB 1.487 70.354 68.868 -0.003 0.000 0.979 43 T HN 0.276 nan 8.240 nan 0.000 0.446 44 I N 1.517 122.092 120.570 0.009 0.000 2.569 44 I HA 0.589 4.759 4.170 -0.000 0.000 0.290 44 I C 0.396 176.520 176.117 0.012 0.000 1.088 44 I CA -1.008 60.301 61.300 0.015 0.000 1.047 44 I CB 2.277 40.298 38.000 0.035 0.000 1.237 44 I HN 0.732 nan 8.210 nan 0.000 0.421 45 G N 5.706 114.510 108.800 0.007 0.000 2.379 45 G HA2 0.742 4.701 3.960 -0.000 0.000 0.327 45 G HA3 0.742 4.701 3.960 -0.000 0.000 0.327 45 G C -1.340 173.565 174.900 0.007 0.000 1.145 45 G CA -0.323 44.778 45.100 0.002 0.000 0.905 45 G HN 0.304 nan 8.290 nan 0.000 0.466 46 L N 1.365 122.591 121.223 0.004 0.000 2.370 46 L HA 0.475 4.815 4.340 -0.000 0.000 0.266 46 L C 0.063 176.934 176.870 0.001 0.000 1.002 46 L CA -0.778 54.067 54.840 0.007 0.000 0.818 46 L CB 1.838 43.898 42.059 0.003 0.000 1.325 46 L HN 0.612 nan 8.230 nan 0.000 0.418 47 N N 2.869 121.572 118.700 0.005 0.000 2.666 47 N HA -0.209 4.531 4.740 -0.000 0.000 0.274 47 N C -0.950 174.561 175.510 0.002 0.000 1.043 47 N CA 0.777 53.830 53.050 0.005 0.000 0.782 47 N CB -0.761 37.726 38.487 -0.000 0.000 0.912 47 N HN 0.416 nan 8.380 nan 0.000 0.556 48 L N 1.247 122.471 121.223 0.001 0.000 2.387 48 L HA 0.423 4.763 4.340 -0.000 0.000 0.266 48 L C -1.204 175.667 176.870 0.001 0.000 1.059 48 L CA -1.581 53.257 54.840 -0.004 0.000 0.801 48 L CB 1.355 43.406 42.059 -0.014 0.000 1.223 48 L HN 0.034 nan 8.230 nan 0.000 0.456 49 P HA 0.135 nan 4.420 nan 0.000 0.241 49 P C -0.328 176.980 177.300 0.013 0.000 1.783 49 P CA 0.113 63.217 63.100 0.008 0.000 1.052 49 P CB 0.559 32.263 31.700 0.006 0.000 1.594 50 S N -2.213 113.498 115.700 0.019 0.000 6.176 50 S HA 0.227 4.697 4.470 -0.000 0.000 0.108 50 S C 1.178 175.818 174.600 0.067 0.000 1.234 50 S CA 0.359 58.579 58.200 0.033 0.000 1.275 50 S CB -1.167 62.047 63.200 0.024 0.000 1.979 50 S HN 0.206 nan 8.310 nan 0.000 0.622 51 G N 4.082 112.937 108.800 0.092 0.000 2.775 51 G HA2 0.084 4.044 3.960 -0.000 0.000 0.298 51 G HA3 0.084 4.044 3.960 -0.000 0.000 0.298 51 G C -0.125 174.929 174.900 0.257 0.000 0.415 51 G CA 0.219 45.490 45.100 0.285 0.000 1.178 51 G HN 0.434 nan 8.290 nan 0.000 0.205 52 E N 2.464 122.752 120.200 0.147 0.000 2.070 52 E HA 0.006 4.356 4.350 -0.000 0.000 0.249 52 E C 1.114 177.742 176.600 0.047 0.000 1.247 52 E CA 0.615 57.056 56.400 0.068 0.000 1.009 52 E CB -0.072 29.647 29.700 0.031 0.000 1.093 52 E HN 0.721 nan 8.360 nan 0.000 0.443 53 M N -0.879 118.764 119.600 0.071 0.000 2.109 53 M HA 0.142 4.622 4.480 -0.000 0.000 0.372 53 M C 1.142 177.473 176.300 0.051 0.000 0.840 53 M CA 0.447 55.782 55.300 0.060 0.000 1.128 53 M CB 1.177 33.825 32.600 0.081 0.000 2.136 53 M HN 0.532 nan 8.290 nan 0.000 0.723 54 G N 1.770 110.602 108.800 0.053 0.000 5.064 54 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.277 54 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.277 54 G C 0.077 175.000 174.900 0.038 0.000 1.580 54 G CA -0.361 44.762 45.100 0.038 0.000 1.109 54 G HN 0.325 nan 8.290 nan 0.000 0.695 55 R N 1.677 122.198 120.500 0.035 0.000 2.536 55 R HA 0.641 4.981 4.340 -0.000 0.000 0.279 55 R C 0.364 176.688 176.300 0.040 0.000 1.001 55 R CA 0.112 56.230 56.100 0.029 0.000 1.027 55 R CB 1.401 31.715 30.300 0.023 0.000 1.096 55 R HN 0.800 nan 8.270 nan 0.000 0.502 56 K N 0.079 120.496 120.400 0.028 0.000 2.466 56 K HA 0.467 4.787 4.320 -0.000 0.000 0.277 56 K C -1.394 175.213 176.600 0.012 0.000 1.039 56 K CA -1.009 55.296 56.287 0.030 0.000 0.904 56 K CB 1.623 34.130 32.500 0.012 0.000 1.506 56 K HN 0.220 nan 8.250 nan 0.000 0.441 57 D N -0.066 120.340 120.400 0.011 0.000 2.493 57 D HA 0.617 5.257 4.640 -0.000 0.000 0.239 57 D C -1.247 175.047 176.300 -0.009 0.000 1.049 57 D CA -0.516 53.491 54.000 0.011 0.000 1.008 57 D CB 2.134 42.957 40.800 0.038 0.000 1.398 57 D HN 0.528 nan 8.370 nan 0.000 0.513 58 L N 0.556 121.776 121.223 -0.006 0.000 2.592 58 L HA 0.534 4.874 4.340 -0.000 0.000 0.258 58 L C -1.831 175.036 176.870 -0.005 0.000 0.926 58 L CA -0.454 54.374 54.840 -0.020 0.000 0.885 58 L CB 1.608 43.642 42.059 -0.041 0.000 1.380 58 L HN 0.368 nan 8.230 nan 0.000 0.415 59 I N 3.676 124.242 120.570 -0.008 0.000 2.608 59 I HA 0.450 4.620 4.170 -0.000 0.000 0.295 59 I C -0.892 175.213 176.117 -0.020 0.000 1.049 59 I CA -0.644 60.652 61.300 -0.006 0.000 1.063 59 I CB 2.298 40.296 38.000 -0.002 0.000 1.248 59 I HN 0.489 nan 8.210 nan 0.000 0.424 60 K N 6.761 127.146 120.400 -0.025 0.000 2.463 60 K HA 0.635 4.955 4.320 -0.000 0.000 0.255 60 K C -1.240 175.327 176.600 -0.054 0.000 0.942 60 K CA -0.389 55.874 56.287 -0.040 0.000 0.814 60 K CB 2.136 34.619 32.500 -0.029 0.000 1.122 60 K HN 0.444 nan 8.250 nan 0.000 0.425 61 I N 3.406 123.925 120.570 -0.085 0.000 2.464 61 I HA 0.144 4.314 4.170 -0.000 0.000 0.277 61 I C -0.075 175.949 176.117 -0.154 0.000 1.040 61 I CA -0.625 60.614 61.300 -0.100 0.000 1.153 61 I CB 1.239 39.180 38.000 -0.099 0.000 1.274 61 I HN 0.447 nan 8.210 nan 0.000 0.469 62 E N 5.453 125.575 120.200 -0.130 0.000 2.383 62 E HA 0.166 4.516 4.350 -0.000 0.000 0.264 62 E C 0.266 176.755 176.600 -0.184 0.000 1.050 62 E CA -0.166 56.138 56.400 -0.160 0.000 0.896 62 E CB 0.353 29.990 29.700 -0.105 0.000 0.982 62 E HN 0.599 nan 8.360 nan 0.000 0.424 63 N N -0.227 118.327 118.700 -0.243 0.000 2.900 63 N HA -0.165 4.574 4.740 -0.000 0.000 0.240 63 N C -0.703 174.669 175.510 -0.231 0.000 0.953 63 N CA 0.847 53.778 53.050 -0.200 0.000 0.950 63 N CB -0.682 37.752 38.487 -0.088 0.000 1.102 63 N HN 0.394 nan 8.380 nan 0.000 0.593 64 T N 0.753 115.110 114.554 -0.328 0.000 2.824 64 T HA 0.554 4.904 4.350 -0.000 0.000 0.280 64 T C -0.585 173.843 174.700 -0.452 0.000 0.995 64 T CA -0.145 61.811 62.100 -0.240 0.000 1.009 64 T CB 0.901 69.680 68.868 -0.147 0.000 0.955 64 T HN 0.055 nan 8.240 nan 0.000 0.452 65 F N 3.963 123.901 119.950 -0.019 0.000 2.445 65 F HA 0.486 5.013 4.527 -0.000 0.000 0.348 65 F C -0.362 175.426 175.800 -0.020 0.000 1.125 65 F CA -1.386 56.602 58.000 -0.020 0.000 0.983 65 F CB 1.132 40.121 39.000 -0.019 0.000 1.198 65 F HN 0.332 nan 8.300 nan 0.000 0.436 66 L N 1.141 122.418 121.223 0.090 0.000 2.307 66 L HA 0.930 5.270 4.340 -0.000 0.000 0.284 66 L C -0.252 176.651 176.870 0.055 0.000 1.023 66 L CA -0.502 54.365 54.840 0.046 0.000 0.810 66 L CB 1.597 43.649 42.059 -0.011 0.000 1.231 66 L HN 0.373 nan 8.230 nan 0.000 0.423 67 S N 0.618 116.342 115.700 0.039 0.000 2.596 67 S HA 0.436 4.905 4.470 -0.000 0.000 0.270 67 S C 0.175 174.781 174.600 0.011 0.000 1.155 67 S CA -0.129 58.090 58.200 0.031 0.000 0.827 67 S CB 1.652 64.884 63.200 0.052 0.000 1.130 67 S HN 0.889 nan 8.310 nan 0.000 0.467 68 E N 0.392 120.596 120.200 0.007 0.000 4.575 68 E HA -0.365 3.985 4.350 -0.000 0.000 0.193 68 E C 0.416 177.014 176.600 -0.004 0.000 1.367 68 E CA 2.530 58.931 56.400 0.001 0.000 2.210 68 E CB -0.720 28.981 29.700 0.002 0.000 1.926 68 E HN 0.672 nan 8.360 nan 0.000 0.284 69 D N -0.252 120.148 120.400 -0.000 0.000 2.123 69 D HA -0.087 4.553 4.640 -0.000 0.000 0.200 69 D C 2.002 178.293 176.300 -0.016 0.000 0.976 69 D CA 1.165 55.165 54.000 0.001 0.000 0.831 69 D CB -0.224 40.583 40.800 0.012 0.000 0.974 69 D HN 0.370 nan 8.370 nan 0.000 0.469 70 Q N 0.407 120.189 119.800 -0.029 0.000 2.061 70 Q HA -0.113 4.227 4.340 -0.000 0.000 0.204 70 Q C 2.408 178.332 176.000 -0.127 0.000 0.984 70 Q CA 0.958 56.713 55.803 -0.081 0.000 0.846 70 Q CB -0.029 28.671 28.738 -0.063 0.000 0.902 70 Q HN 0.116 nan 8.270 nan 0.000 0.421 71 V N 1.602 121.472 119.914 -0.074 0.000 2.392 71 V HA -0.254 3.865 4.120 -0.000 0.000 0.249 71 V C 1.412 177.469 176.094 -0.061 0.000 1.059 71 V CA 1.938 64.200 62.300 -0.065 0.000 1.051 71 V CB -0.423 31.385 31.823 -0.025 0.000 0.658 71 V HN 0.346 nan 8.190 nan 0.000 0.455 72 D N -0.918 119.457 120.400 -0.041 0.000 2.277 72 D HA -0.084 4.556 4.640 -0.000 0.000 0.208 72 D C 2.322 178.614 176.300 -0.014 0.000 0.962 72 D CA 0.491 54.479 54.000 -0.020 0.000 0.865 72 D CB -0.129 40.669 40.800 -0.003 0.000 0.939 72 D HN 0.409 nan 8.370 nan 0.000 0.510 73 Q N 0.271 120.041 119.800 -0.049 0.000 2.224 73 Q HA -0.026 4.314 4.340 -0.000 0.000 0.203 73 Q C 2.407 178.404 176.000 -0.005 0.000 0.970 73 Q CA 0.393 56.197 55.803 0.002 0.000 0.865 73 Q CB -0.119 28.582 28.738 -0.062 0.000 0.922 73 Q HN 0.424 nan 8.270 nan 0.000 0.445 74 L N 0.074 121.209 121.223 -0.147 0.000 2.265 74 L HA -0.109 4.230 4.340 -0.000 0.000 0.215 74 L C 2.388 179.316 176.870 0.096 0.000 1.117 74 L CA 0.721 55.541 54.840 -0.033 0.000 0.782 74 L CB -0.834 41.170 42.059 -0.091 0.000 0.914 74 L HN 0.077 nan 8.230 nan 0.000 0.441 75 A N 0.473 123.322 122.820 0.047 0.000 1.986 75 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 75 A C 2.293 179.876 177.584 -0.001 0.000 1.171 75 A CA 1.514 53.566 52.037 0.025 0.000 0.640 75 A CB -0.588 18.412 19.000 0.001 0.000 0.811 75 A HN 0.416 nan 8.150 nan 0.000 0.451 76 L N -2.351 118.843 121.223 -0.049 0.000 2.291 76 L HA -0.101 4.239 4.340 -0.000 0.000 0.214 76 L C 1.979 178.680 176.870 -0.282 0.000 1.120 76 L CA 0.924 55.632 54.840 -0.220 0.000 0.799 76 L CB -0.120 41.708 42.059 -0.385 0.000 0.925 76 L HN 0.580 nan 8.230 nan 0.000 0.446 77 Y N -1.438 118.922 120.300 0.100 0.000 2.558 77 Y HA 0.352 4.902 4.550 -0.000 0.000 0.273 77 Y C 1.076 177.023 175.900 0.079 0.000 1.100 77 Y CA 0.168 58.328 58.100 0.101 0.000 1.276 77 Y CB 0.365 38.909 38.460 0.140 0.000 1.196 77 Y HN -0.038 nan 8.280 nan 0.000 0.527 78 A N 0.918 123.868 122.820 0.216 0.000 3.300 78 A HA 0.374 4.694 4.320 -0.000 0.000 0.300 78 A C -2.272 175.365 177.584 0.087 0.000 1.099 78 A CA -0.828 51.294 52.037 0.141 0.000 0.846 78 A CB 0.186 19.270 19.000 0.139 0.000 1.255 78 A HN 0.017 nan 8.150 nan 0.000 0.519 79 P HA -0.010 nan 4.420 nan 0.000 0.245 79 P C 0.725 178.042 177.300 0.028 0.000 1.206 79 P CA 0.802 63.922 63.100 0.033 0.000 0.781 79 P CB 0.607 32.316 31.700 0.016 0.000 0.994 80 Q N -0.207 119.617 119.800 0.040 0.000 2.356 80 Q HA 0.313 4.653 4.340 -0.000 0.000 0.205 80 Q C 0.844 176.874 176.000 0.051 0.000 0.901 80 Q CA -0.098 55.722 55.803 0.029 0.000 0.938 80 Q CB -0.288 28.469 28.738 0.031 0.000 1.081 80 Q HN 0.137 nan 8.270 nan 0.000 0.517 81 A N -0.241 122.624 122.820 0.076 0.000 2.386 81 A HA 0.457 4.777 4.320 -0.000 0.000 0.246 81 A C -0.116 177.518 177.584 0.083 0.000 1.089 81 A CA 0.068 52.167 52.037 0.104 0.000 0.790 81 A CB 0.395 19.442 19.000 0.079 0.000 1.042 81 A HN 0.198 nan 8.150 nan 0.000 0.497 82 T N 0.514 115.131 114.554 0.106 0.000 2.841 82 T HA 0.520 4.870 4.350 -0.000 0.000 0.283 82 T C -0.799 173.936 174.700 0.058 0.000 1.000 82 T CA -0.371 61.778 62.100 0.081 0.000 0.977 82 T CB 1.466 70.405 68.868 0.119 0.000 0.979 82 T HN 0.441 nan 8.240 nan 0.000 0.446 83 V N 4.449 124.387 119.914 0.040 0.000 2.334 83 V HA 0.383 4.503 4.120 -0.000 0.000 0.281 83 V C -0.221 175.898 176.094 0.042 0.000 1.016 83 V CA -0.991 61.327 62.300 0.030 0.000 0.832 83 V CB 1.058 32.892 31.823 0.018 0.000 0.999 83 V HN 0.777 nan 8.190 nan 0.000 0.439 84 N N 4.625 123.350 118.700 0.042 0.000 2.456 84 N HA 0.464 5.204 4.740 -0.000 0.000 0.288 84 N C -0.412 175.141 175.510 0.071 0.000 1.059 84 N CA -0.548 52.534 53.050 0.053 0.000 0.946 84 N CB 2.479 40.992 38.487 0.044 0.000 1.150 84 N HN 0.636 nan 8.380 nan 0.000 0.479 85 R N 2.192 122.760 120.500 0.113 0.000 2.562 85 R HA 0.588 4.928 4.340 -0.000 0.000 0.298 85 R C -1.375 175.048 176.300 0.205 0.000 0.961 85 R CA -0.469 55.769 56.100 0.230 0.000 0.881 85 R CB 0.792 31.240 30.300 0.247 0.000 1.159 85 R HN 0.445 nan 8.270 nan 0.000 0.450 86 I N 2.524 123.258 120.570 0.273 0.000 2.647 86 I HA 0.376 4.546 4.170 -0.000 0.000 0.295 86 I C -1.074 175.170 176.117 0.212 0.000 1.078 86 I CA -0.429 60.963 61.300 0.153 0.000 1.048 86 I CB 2.409 40.435 38.000 0.043 0.000 1.239 86 I HN 0.608 nan 8.210 nan 0.000 0.421 87 D N 4.460 124.922 120.400 0.105 0.000 2.947 87 D HA 0.272 4.912 4.640 -0.000 0.000 0.224 87 D C -0.755 175.545 176.300 0.001 0.000 1.230 87 D CA -0.271 53.772 54.000 0.071 0.000 0.871 87 D CB 1.785 42.617 40.800 0.054 0.000 1.671 87 D HN 0.439 nan 8.370 nan 0.000 0.507 88 N N 2.421 121.084 118.700 -0.061 0.000 2.686 88 N HA -0.270 4.470 4.740 -0.000 0.000 0.261 88 N C -0.338 175.192 175.510 0.033 0.000 1.001 88 N CA 0.801 53.819 53.050 -0.052 0.000 0.764 88 N CB -1.141 37.373 38.487 0.044 0.000 0.898 88 N HN 0.557 nan 8.380 nan 0.000 0.544 89 Y N -3.183 117.145 120.300 0.046 0.000 4.705 89 Y HA -0.327 4.223 4.550 -0.000 0.000 0.226 89 Y C 0.569 176.495 175.900 0.043 0.000 1.039 89 Y CA 1.330 59.455 58.100 0.043 0.000 1.968 89 Y CB -1.164 37.321 38.460 0.040 0.000 1.614 89 Y HN 0.305 nan 8.280 nan 0.000 0.619 90 E N -0.473 119.789 120.200 0.104 0.000 2.238 90 E HA 0.469 4.818 4.350 -0.000 0.000 0.267 90 E C -0.301 176.339 176.600 0.066 0.000 0.887 90 E CA -0.914 55.539 56.400 0.087 0.000 0.769 90 E CB 2.225 31.971 29.700 0.076 0.000 1.187 90 E HN -0.117 nan 8.360 nan 0.000 0.416 91 V N 3.338 123.290 119.914 0.063 0.000 2.106 91 V HA -0.057 4.062 4.120 -0.000 0.000 0.235 91 V C 1.467 177.591 176.094 0.050 0.000 1.454 91 V CA 0.396 62.731 62.300 0.059 0.000 1.458 91 V CB -0.133 31.722 31.823 0.053 0.000 1.506 91 V HN 0.487 nan 8.190 nan 0.000 0.498 92 V N 3.500 123.443 119.914 0.049 0.000 3.383 92 V HA 0.269 4.388 4.120 -0.000 0.000 0.272 92 V C 1.060 177.165 176.094 0.018 0.000 1.181 92 V CA 1.427 63.741 62.300 0.024 0.000 1.171 92 V CB -0.431 31.395 31.823 0.006 0.000 0.800 92 V HN 0.820 nan 8.190 nan 0.000 0.515 93 G N 0.057 108.879 108.800 0.036 0.000 2.752 93 G HA2 0.504 4.464 3.960 -0.000 0.000 0.298 93 G HA3 0.504 4.464 3.960 -0.000 0.000 0.298 93 G C -1.391 173.535 174.900 0.044 0.000 1.434 93 G CA -0.680 44.439 45.100 0.031 0.000 1.004 93 G HN 0.153 nan 8.290 nan 0.000 0.560 94 K N 0.899 121.320 120.400 0.034 0.000 2.687 94 K HA 0.616 4.936 4.320 -0.000 0.000 0.249 94 K C -0.336 176.281 176.600 0.028 0.000 0.994 94 K CA -0.481 55.828 56.287 0.036 0.000 0.913 94 K CB 1.238 33.760 32.500 0.036 0.000 1.202 94 K HN 0.839 nan 8.250 nan 0.000 0.460 95 S N 2.828 118.545 115.700 0.028 0.000 2.740 95 S HA 0.700 5.169 4.470 -0.000 0.000 0.300 95 S C -0.736 173.877 174.600 0.021 0.000 1.147 95 S CA -1.150 57.062 58.200 0.020 0.000 0.871 95 S CB 1.683 64.892 63.200 0.016 0.000 1.173 95 S HN 0.596 nan 8.310 nan 0.000 0.510 96 R N -0.432 120.076 120.500 0.014 0.000 2.867 96 R HA 0.643 4.983 4.340 -0.000 0.000 0.268 96 R C -3.181 173.123 176.300 0.007 0.000 1.014 96 R CA -2.150 53.958 56.100 0.014 0.000 0.946 96 R CB 0.745 31.050 30.300 0.009 0.000 1.208 96 R HN 0.401 nan 8.270 nan 0.000 0.477 97 P HA 0.206 nan 4.420 nan 0.000 0.276 97 P C -0.886 176.414 177.300 -0.001 0.000 1.244 97 P CA -0.343 62.757 63.100 -0.000 0.000 0.801 97 P CB 1.028 32.729 31.700 0.002 0.000 1.006 98 S N 1.030 116.728 115.700 -0.004 0.000 2.546 98 S HA 0.411 4.881 4.470 -0.000 0.000 0.274 98 S C -1.002 173.593 174.600 -0.008 0.000 1.121 98 S CA -0.657 57.540 58.200 -0.007 0.000 0.887 98 S CB 0.356 63.553 63.200 -0.005 0.000 1.094 98 S HN 0.204 nan 8.310 nan 0.000 0.474 99 L N 5.552 126.766 121.223 -0.014 0.000 2.628 99 L HA 0.239 4.579 4.340 -0.000 0.000 0.274 99 L C -1.447 175.422 176.870 -0.002 0.000 1.209 99 L CA -0.601 54.230 54.840 -0.015 0.000 0.930 99 L CB -0.369 41.672 42.059 -0.030 0.000 1.183 99 L HN 0.600 nan 8.230 nan 0.000 0.492 100 P HA 0.134 nan 4.420 nan 0.000 0.277 100 P C 0.130 177.442 177.300 0.021 0.000 1.276 100 P CA -0.342 62.770 63.100 0.020 0.000 0.788 100 P CB 0.664 32.386 31.700 0.036 0.000 1.114 101 E N -0.891 119.323 120.200 0.025 0.000 2.364 101 E HA 0.112 4.461 4.350 -0.000 0.000 0.196 101 E C 0.799 177.423 176.600 0.040 0.000 0.990 101 E CA -0.063 56.351 56.400 0.024 0.000 0.886 101 E CB 0.532 30.241 29.700 0.014 0.000 0.866 101 E HN 0.250 nan 8.360 nan 0.000 0.493 102 R N 0.672 121.203 120.500 0.053 0.000 2.673 102 R HA 0.529 4.869 4.340 -0.000 0.000 0.281 102 R C -1.555 174.809 176.300 0.107 0.000 0.991 102 R CA -0.611 55.533 56.100 0.074 0.000 0.896 102 R CB 1.772 32.101 30.300 0.048 0.000 1.201 102 R HN 0.038 nan 8.270 nan 0.000 0.457 103 I N 3.363 124.028 120.570 0.159 0.000 2.466 103 I HA 0.243 4.413 4.170 -0.000 0.000 0.279 103 I C -0.955 175.296 176.117 0.223 0.000 1.033 103 I CA -0.675 60.741 61.300 0.195 0.000 1.123 103 I CB 1.786 39.909 38.000 0.205 0.000 1.237 103 I HN 0.533 nan 8.210 nan 0.000 0.460 104 D N 4.916 125.427 120.400 0.185 0.000 2.312 104 D HA 0.332 4.972 4.640 -0.000 0.000 0.248 104 D C 0.820 177.224 176.300 0.173 0.000 1.086 104 D CA -0.031 54.070 54.000 0.168 0.000 0.948 104 D CB 0.608 41.481 40.800 0.121 0.000 1.162 104 D HN 0.459 nan 8.370 nan 0.000 0.446 105 N N -0.378 118.414 118.700 0.152 0.000 2.806 105 N HA -0.230 4.510 4.740 -0.000 0.000 0.224 105 N C 1.060 176.614 175.510 0.073 0.000 0.837 105 N CA 1.040 54.154 53.050 0.108 0.000 1.394 105 N CB -0.757 37.775 38.487 0.075 0.000 0.940 105 N HN 0.235 nan 8.380 nan 0.000 0.601 106 V N 1.068 121.021 119.914 0.065 0.000 3.052 106 V HA 0.131 4.251 4.120 -0.000 0.000 0.254 106 V C 1.288 177.393 176.094 0.017 0.000 1.100 106 V CA 0.780 63.058 62.300 -0.036 0.000 1.112 106 V CB 0.015 31.763 31.823 -0.125 0.000 0.738 106 V HN 0.124 nan 8.190 nan 0.000 0.469 107 L N -1.081 120.195 121.223 0.088 0.000 2.416 107 L HA 0.530 4.870 4.340 -0.000 0.000 0.263 107 L C -0.593 176.337 176.870 0.102 0.000 1.065 107 L CA -0.445 54.404 54.840 0.014 0.000 0.798 107 L CB 1.695 43.636 42.059 -0.198 0.000 1.267 107 L HN -0.215 nan 8.230 nan 0.000 0.467 108 V N 0.124 120.060 119.914 0.037 0.000 2.577 108 V HA 0.176 4.296 4.120 -0.000 0.000 0.303 108 V C -0.539 175.643 176.094 0.146 0.000 1.042 108 V CA -0.842 61.549 62.300 0.151 0.000 0.872 108 V CB 1.914 33.791 31.823 0.089 0.000 0.998 108 V HN 0.874 nan 8.190 nan 0.000 0.423 109 C N 8.838 128.361 119.300 0.371 0.000 2.633 109 C HA 0.222 4.682 4.460 -0.000 0.000 0.415 109 C C -0.185 174.877 174.990 0.121 0.000 1.393 109 C CA -0.774 58.472 59.018 0.380 0.000 1.700 109 C CB 0.326 28.265 27.740 0.333 0.000 2.541 109 C HN 0.818 nan 8.230 nan 0.000 0.603 110 P HA -0.067 nan 4.420 nan 0.000 0.233 110 P C 0.004 177.173 177.300 -0.219 0.000 1.167 110 P CA 0.763 63.638 63.100 -0.375 0.000 0.770 110 P CB -0.195 31.097 31.700 -0.679 0.000 0.837 111 N N 1.149 119.823 118.700 -0.044 0.000 2.401 111 N HA 0.019 4.759 4.740 -0.000 0.000 0.255 111 N C 1.106 176.767 175.510 0.252 0.000 1.110 111 N CA 0.070 53.234 53.050 0.190 0.000 0.949 111 N CB 0.388 39.116 38.487 0.402 0.000 1.110 111 N HN -0.118 nan 8.380 nan 0.000 0.490 112 S N 2.654 118.442 115.700 0.147 0.000 2.474 112 S HA -0.126 4.344 4.470 -0.000 0.000 0.235 112 S C 1.305 176.015 174.600 0.183 0.000 0.997 112 S CA 0.627 58.899 58.200 0.121 0.000 0.949 112 S CB -0.223 62.982 63.200 0.007 0.000 0.766 112 S HN 0.629 nan 8.310 nan 0.000 0.517 113 N N 0.589 119.380 118.700 0.151 0.000 2.336 113 N HA 0.126 4.865 4.740 -0.000 0.000 0.189 113 N C 0.189 175.760 175.510 0.103 0.000 1.113 113 N CA -0.229 52.890 53.050 0.114 0.000 0.858 113 N CB -0.226 38.311 38.487 0.082 0.000 0.970 113 N HN 0.521 nan 8.380 nan 0.000 0.471 114 C N 0.216 119.582 119.300 0.111 0.000 2.657 114 C HA 0.073 4.533 4.460 -0.000 0.000 0.420 114 C C 2.191 177.112 174.990 -0.114 0.000 1.323 114 C CA -0.544 58.465 59.018 -0.015 0.000 1.894 114 C CB -0.918 26.780 27.740 -0.070 0.000 2.681 114 C HN 0.485 nan 8.230 nan 0.000 0.613 115 I N 4.161 124.648 120.570 -0.138 0.000 2.928 115 I HA -0.034 4.136 4.170 -0.000 0.000 0.266 115 I C 2.371 178.307 176.117 -0.301 0.000 1.234 115 I CA 1.863 63.065 61.300 -0.164 0.000 1.483 115 I CB -0.010 37.917 38.000 -0.122 0.000 1.097 115 I HN 0.880 nan 8.210 nan 0.000 0.455 116 S N -1.496 113.928 115.700 -0.460 0.000 2.507 116 S HA -0.184 4.286 4.470 -0.000 0.000 0.235 116 S C 1.831 176.223 174.600 -0.347 0.000 0.988 116 S CA 0.988 58.875 58.200 -0.522 0.000 0.944 116 S CB -0.967 61.939 63.200 -0.490 0.000 0.762 116 S HN 0.623 nan 8.310 nan 0.000 0.526 117 H N 1.609 120.628 119.070 -0.084 0.000 2.333 117 H HA 0.273 4.829 4.556 -0.000 0.000 0.302 117 H C 2.193 177.489 175.328 -0.054 0.000 1.075 117 H CA 1.077 57.096 56.048 -0.048 0.000 1.348 117 H CB -0.153 29.592 29.762 -0.028 0.000 1.393 117 H HN 0.574 nan 8.280 nan 0.000 0.509 118 A N 0.544 123.383 122.820 0.032 0.000 2.327 118 A HA 0.068 4.387 4.320 -0.000 0.000 0.228 118 A C -0.021 177.543 177.584 -0.033 0.000 1.275 118 A CA 0.262 52.302 52.037 0.005 0.000 0.875 118 A CB 0.134 19.136 19.000 0.004 0.000 0.925 118 A HN 0.251 nan 8.150 nan 0.000 0.493 119 E N -0.292 119.867 120.200 -0.068 0.000 2.408 119 E HA 0.284 4.634 4.350 -0.000 0.000 0.275 119 E C -2.716 173.843 176.600 -0.067 0.000 0.935 119 E CA -1.821 54.533 56.400 -0.077 0.000 0.775 119 E CB 1.279 30.905 29.700 -0.124 0.000 1.277 119 E HN -0.034 nan 8.360 nan 0.000 0.455 120 P HA 0.036 nan 4.420 nan 0.000 0.249 120 P C 0.007 177.297 177.300 -0.017 0.000 1.686 120 P CA 0.213 63.298 63.100 -0.024 0.000 0.873 120 P CB -0.476 31.217 31.700 -0.011 0.000 1.828 121 V N -3.445 116.444 119.914 -0.041 0.000 2.769 121 V HA 0.587 4.707 4.120 -0.000 0.000 0.312 121 V C 0.059 176.156 176.094 0.005 0.000 1.061 121 V CA -0.983 61.313 62.300 -0.007 0.000 0.931 121 V CB 1.917 33.721 31.823 -0.032 0.000 1.010 121 V HN -0.050 nan 8.190 nan 0.000 0.433 122 S N 2.789 118.526 115.700 0.061 0.000 2.565 122 S HA 0.424 4.894 4.470 -0.000 0.000 0.276 122 S C 0.583 175.256 174.600 0.123 0.000 1.326 122 S CA -0.086 58.161 58.200 0.078 0.000 1.045 122 S CB 0.873 64.122 63.200 0.081 0.000 0.918 122 S HN 1.367 nan 8.310 nan 0.000 0.505 123 S N 2.317 118.092 115.700 0.125 0.000 2.573 123 S HA 0.442 4.912 4.470 -0.000 0.000 0.277 123 S C 0.051 174.739 174.600 0.146 0.000 1.346 123 S CA -0.600 57.702 58.200 0.168 0.000 1.034 123 S CB 0.847 64.212 63.200 0.275 0.000 0.879 123 S HN 0.586 nan 8.310 nan 0.000 0.528 124 S N 0.799 116.491 115.700 -0.014 0.000 2.543 124 S HA 0.677 5.147 4.470 -0.000 0.000 0.271 124 S C -1.918 172.432 174.600 -0.415 0.000 1.148 124 S CA -0.762 57.407 58.200 -0.051 0.000 0.914 124 S CB 0.397 63.556 63.200 -0.069 0.000 1.096 124 S HN 0.587 nan 8.310 nan 0.000 0.471 125 F N 2.339 122.327 119.950 0.063 0.000 2.547 125 F HA 0.701 5.228 4.527 -0.000 0.000 0.316 125 F C 0.445 176.267 175.800 0.038 0.000 1.121 125 F CA -0.562 57.477 58.000 0.064 0.000 0.911 125 F CB 2.003 41.056 39.000 0.088 0.000 1.179 125 F HN 0.722 nan 8.300 nan 0.000 0.443 126 A N 3.150 126.035 122.820 0.108 0.000 2.363 126 A HA 0.684 5.004 4.320 -0.000 0.000 0.270 126 A C -0.596 177.057 177.584 0.114 0.000 1.121 126 A CA -0.451 51.633 52.037 0.079 0.000 0.800 126 A CB 0.397 19.411 19.000 0.024 0.000 1.052 126 A HN 0.547 nan 8.150 nan 0.000 0.493 127 V N 2.929 122.892 119.914 0.082 0.000 2.716 127 V HA 0.768 4.888 4.120 -0.000 0.000 0.304 127 V C 0.292 176.404 176.094 0.030 0.000 1.053 127 V CA -0.384 61.953 62.300 0.061 0.000 0.984 127 V CB 1.376 33.224 31.823 0.042 0.000 1.021 127 V HN 1.168 nan 8.190 nan 0.000 0.467 128 R N 1.756 122.265 120.500 0.014 0.000 2.692 128 R HA 0.650 4.990 4.340 -0.000 0.000 0.269 128 R C -1.046 175.245 176.300 -0.014 0.000 1.030 128 R CA -1.172 54.928 56.100 0.001 0.000 0.882 128 R CB 1.057 31.361 30.300 0.006 0.000 1.250 128 R HN 0.424 nan 8.270 nan 0.000 0.465 129 K N 1.633 122.023 120.400 -0.017 0.000 5.379 129 K HA -0.121 4.199 4.320 -0.000 0.000 0.486 129 K C -0.846 175.731 176.600 -0.040 0.000 1.185 129 K CA 0.097 56.372 56.287 -0.021 0.000 1.355 129 K CB -0.140 32.353 32.500 -0.012 0.000 1.722 129 K HN 0.593 nan 8.250 nan 0.000 0.399 130 R N 1.507 121.986 120.500 -0.036 0.000 2.502 130 R HA -0.015 4.325 4.340 -0.000 0.000 0.292 130 R C 1.512 177.787 176.300 -0.041 0.000 0.998 130 R CA 1.144 57.218 56.100 -0.043 0.000 1.056 130 R CB 0.408 30.691 30.300 -0.029 0.000 0.939 130 R HN 0.787 nan 8.270 nan 0.000 0.411 131 A N 3.515 126.302 122.820 -0.056 0.000 4.550 131 A HA -0.437 3.883 4.320 -0.000 0.000 0.249 131 A C 1.488 179.060 177.584 -0.019 0.000 0.585 131 A CA 2.314 54.327 52.037 -0.040 0.000 1.102 131 A CB -1.644 17.342 19.000 -0.023 0.000 1.156 131 A HN 0.918 nan 8.150 nan 0.000 0.644 132 N N -0.519 118.173 118.700 -0.013 0.000 2.331 132 N HA 0.259 4.999 4.740 -0.000 0.000 0.180 132 N C -0.307 175.213 175.510 0.018 0.000 1.019 132 N CA 1.393 54.445 53.050 0.003 0.000 0.881 132 N CB -0.078 38.410 38.487 0.002 0.000 0.972 132 N HN 0.595 nan 8.380 nan 0.000 0.435 133 D N -0.462 119.940 120.400 0.003 0.000 3.298 133 D HA -0.038 4.602 4.640 -0.000 0.000 0.140 133 D C -0.823 175.487 176.300 0.015 0.000 0.891 133 D CA -0.187 53.824 54.000 0.018 0.000 1.772 133 D CB -0.757 40.129 40.800 0.142 0.000 0.770 133 D HN 0.147 nan 8.370 nan 0.000 0.788 134 I N 0.166 120.656 120.570 -0.132 0.000 3.363 134 I HA -0.064 4.106 4.170 -0.000 0.000 0.329 134 I C 0.987 177.125 176.117 0.034 0.000 1.086 134 I CA 1.252 62.460 61.300 -0.154 0.000 1.939 134 I CB -1.149 36.578 38.000 -0.454 0.000 1.112 134 I HN 0.441 nan 8.210 nan 0.000 0.415 135 A N 8.353 131.197 122.820 0.041 0.000 2.337 135 A HA 0.869 5.189 4.320 -0.000 0.000 0.329 135 A C -0.416 177.226 177.584 0.097 0.000 1.146 135 A CA -0.690 51.399 52.037 0.087 0.000 0.800 135 A CB 1.462 20.497 19.000 0.059 0.000 1.220 135 A HN 0.676 nan 8.150 nan 0.000 0.472 136 L N 1.841 123.160 121.223 0.160 0.000 2.356 136 L HA 0.526 4.866 4.340 -0.000 0.000 0.277 136 L C -0.001 177.092 176.870 0.372 0.000 0.996 136 L CA -0.490 54.503 54.840 0.256 0.000 0.822 136 L CB 1.990 44.148 42.059 0.167 0.000 1.256 136 L HN 0.759 nan 8.230 nan 0.000 0.413 137 K N 2.754 123.348 120.400 0.323 0.000 2.265 137 K HA 0.342 4.662 4.320 -0.000 0.000 0.267 137 K C -0.710 175.933 176.600 0.071 0.000 0.994 137 K CA -0.530 55.862 56.287 0.175 0.000 0.860 137 K CB 1.595 34.120 32.500 0.042 0.000 1.099 137 K HN 0.697 nan 8.250 nan 0.000 0.448 138 C N 4.833 124.129 119.300 -0.006 0.000 2.653 138 C HA 0.085 4.545 4.460 -0.000 0.000 0.421 138 C C 1.909 176.728 174.990 -0.285 0.000 1.334 138 C CA -0.053 58.710 59.018 -0.425 0.000 1.885 138 C CB -0.026 27.657 27.740 -0.095 0.000 2.645 138 C HN 1.134 nan 8.230 nan 0.000 0.601 139 K N 2.948 123.102 120.400 -0.410 0.000 2.063 139 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 139 K C 1.002 177.352 176.600 -0.417 0.000 1.048 139 K CA 2.174 58.219 56.287 -0.403 0.000 0.928 139 K CB -0.200 31.970 32.500 -0.549 0.000 0.713 139 K HN 0.888 nan 8.250 nan 0.000 0.442 140 Y N 0.199 120.403 120.300 -0.160 0.000 2.163 140 Y HA -0.129 4.421 4.550 -0.000 0.000 0.288 140 Y C 2.761 178.619 175.900 -0.070 0.000 1.112 140 Y CA 1.152 59.190 58.100 -0.104 0.000 1.104 140 Y CB -0.579 37.816 38.460 -0.109 0.000 1.016 140 Y HN 0.374 nan 8.280 nan 0.000 0.497 141 C N -0.154 119.216 119.300 0.117 0.000 2.539 141 C HA 0.166 4.626 4.460 -0.000 0.000 0.268 141 C C 0.821 175.828 174.990 0.029 0.000 1.395 141 C CA -0.022 59.042 59.018 0.078 0.000 1.757 141 C CB -1.388 26.420 27.740 0.113 0.000 1.851 141 C HN 0.664 nan 8.230 nan 0.000 0.545 142 E N 0.211 120.406 120.200 -0.008 0.000 2.586 142 E HA -0.174 4.176 4.350 -0.000 0.000 0.259 142 E C -0.550 176.009 176.600 -0.068 0.000 1.107 142 E CA 0.585 56.959 56.400 -0.045 0.000 0.754 142 E CB -0.854 28.818 29.700 -0.046 0.000 1.335 142 E HN 0.696 nan 8.360 nan 0.000 0.411 143 K N 1.133 121.483 120.400 -0.083 0.000 2.143 143 K HA 0.327 4.647 4.320 -0.000 0.000 0.272 143 K C 0.007 176.328 176.600 -0.466 0.000 1.001 143 K CA -0.269 55.847 56.287 -0.284 0.000 0.915 143 K CB 1.405 33.727 32.500 -0.297 0.000 1.047 143 K HN 0.160 nan 8.250 nan 0.000 0.458 144 E N 2.555 122.437 120.200 -0.529 0.000 2.151 144 E HA 0.380 4.730 4.350 -0.000 0.000 0.275 144 E C -1.137 175.141 176.600 -0.537 0.000 0.936 144 E CA -0.436 55.743 56.400 -0.368 0.000 0.777 144 E CB 0.617 30.221 29.700 -0.160 0.000 1.108 144 E HN 0.243 nan 8.360 nan 0.000 0.401 145 F N 1.012 121.026 119.950 0.106 0.000 2.639 145 F HA 0.386 4.913 4.527 0.000 0.000 0.339 145 F C 0.454 176.289 175.800 0.058 0.000 1.071 145 F CA -0.962 57.081 58.000 0.071 0.000 0.994 145 F CB 1.698 40.736 39.000 0.063 0.000 1.341 145 F HN 0.254 nan 8.300 nan 0.000 0.498 146 S N 0.339 116.193 115.700 0.256 0.000 2.537 146 S HA 0.132 4.602 4.470 -0.000 0.000 0.275 146 S C 1.247 175.926 174.600 0.131 0.000 1.272 146 S CA -0.559 57.738 58.200 0.161 0.000 1.050 146 S CB 0.191 63.441 63.200 0.084 0.000 0.961 146 S HN 0.771 nan 8.310 nan 0.000 0.496 147 H N 5.268 124.347 119.070 0.015 0.000 2.390 147 H HA -0.122 4.434 4.556 -0.000 0.000 0.298 147 H C 1.287 176.582 175.328 -0.055 0.000 1.106 147 H CA 1.984 58.006 56.048 -0.043 0.000 1.297 147 H CB -0.816 28.909 29.762 -0.062 0.000 1.375 147 H HN 0.604 nan 8.280 nan 0.000 0.509 148 N N 1.216 119.527 118.700 -0.649 0.000 2.036 148 N HA -0.148 4.592 4.740 -0.000 0.000 0.199 148 N C 2.282 177.665 175.510 -0.211 0.000 1.036 148 N CA 1.858 54.619 53.050 -0.481 0.000 0.870 148 N CB -0.735 37.556 38.487 -0.326 0.000 1.055 148 N HN 0.298 nan 8.380 nan 0.000 0.436 149 V N 0.966 120.807 119.914 -0.123 0.000 2.358 149 V HA -0.107 4.013 4.120 -0.000 0.000 0.246 149 V C 2.469 178.484 176.094 -0.132 0.000 1.047 149 V CA 0.985 63.229 62.300 -0.092 0.000 1.035 149 V CB -0.360 31.448 31.823 -0.025 0.000 0.658 149 V HN 0.077 nan 8.190 nan 0.000 0.452 150 V N -0.421 119.407 119.914 -0.143 0.000 2.548 150 V HA -0.149 3.971 4.120 -0.000 0.000 0.249 150 V C 2.159 178.158 176.094 -0.159 0.000 1.055 150 V CA 1.488 63.661 62.300 -0.213 0.000 1.065 150 V CB -0.415 31.222 31.823 -0.310 0.000 0.681 150 V HN 0.434 nan 8.190 nan 0.000 0.462 151 L N -0.133 121.016 121.223 -0.123 0.000 2.395 151 L HA 0.028 4.368 4.340 -0.000 0.000 0.218 151 L C 2.494 179.334 176.870 -0.051 0.000 1.130 151 L CA 0.959 55.756 54.840 -0.071 0.000 0.826 151 L CB -0.491 41.522 42.059 -0.077 0.000 0.941 151 L HN 0.319 nan 8.230 nan 0.000 0.451 152 A N -0.246 122.527 122.820 -0.078 0.000 1.872 152 A HA -0.046 4.274 4.320 -0.000 0.000 0.214 152 A C 0.950 178.500 177.584 -0.055 0.000 1.187 152 A CA 1.550 53.552 52.037 -0.060 0.000 0.614 152 A CB -0.198 18.760 19.000 -0.070 0.000 0.826 152 A HN 0.544 nan 8.150 nan 0.000 0.442 153 N N 0.000 118.652 118.700 -0.080 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.001 53.050 -0.082 0.000 0.885 153 N CB 0.000 38.443 38.487 -0.074 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667