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 1dbj_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQIPLS LPVNLGDQAS IScRSSSNGN TYLHWYLQKP GQSPKLLMYK DATA SEQUENCE VSNRFYGVPD RFSGSGSGTD FTLKISRVEA EDLGIYFcSQ SSHVPPTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.280 176.300 -0.034 0.000 2.045 1 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 1 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 2 V N 2.870 122.754 119.914 -0.051 0.000 2.338 2 V HA 0.164 4.285 4.120 0.001 0.000 0.255 2 V C 0.524 176.598 176.094 -0.034 0.000 1.082 2 V CA -0.576 61.678 62.300 -0.077 0.000 0.951 2 V CB 0.802 32.550 31.823 -0.126 0.000 1.102 2 V HN 0.426 nan 8.190 nan 0.000 0.489 3 V N 7.079 126.982 119.914 -0.017 0.000 2.509 3 V HA -0.000 4.121 4.120 0.001 0.000 0.297 3 V C 0.600 176.704 176.094 0.017 0.000 1.014 3 V CA 0.711 63.016 62.300 0.009 0.000 1.127 3 V CB 0.246 32.076 31.823 0.011 0.000 0.925 3 V HN 0.685 nan 8.190 nan 0.000 0.480 4 M N 4.767 124.388 119.600 0.035 0.000 2.180 4 M HA 0.404 4.885 4.480 0.001 0.000 0.350 4 M C -0.110 176.237 176.300 0.077 0.000 1.125 4 M CA 0.104 55.435 55.300 0.051 0.000 1.031 4 M CB 1.581 34.206 32.600 0.041 0.000 1.623 4 M HN 0.626 nan 8.290 nan 0.000 0.451 5 T N 3.496 118.099 114.554 0.082 0.000 2.876 5 T HA 0.600 4.951 4.350 0.001 0.000 0.289 5 T C -0.737 174.024 174.700 0.101 0.000 1.014 5 T CA -0.687 61.463 62.100 0.083 0.000 0.986 5 T CB 2.295 71.198 68.868 0.060 0.000 1.021 5 T HN 0.552 nan 8.240 nan 0.000 0.458 6 Q N 1.670 121.531 119.800 0.102 0.000 2.359 6 Q HA 0.709 5.050 4.340 0.001 0.000 0.274 6 Q C -1.297 174.752 176.000 0.082 0.000 1.074 6 Q CA -0.683 55.188 55.803 0.113 0.000 0.810 6 Q CB 2.734 31.556 28.738 0.140 0.000 1.342 6 Q HN 0.563 nan 8.270 nan 0.000 0.427 7 I N 2.222 122.836 120.570 0.074 0.000 2.686 7 I HA 0.499 4.670 4.170 0.001 0.000 0.295 7 I C -2.360 173.785 176.117 0.046 0.000 1.114 7 I CA -2.142 59.187 61.300 0.049 0.000 1.038 7 I CB 2.352 40.374 38.000 0.035 0.000 1.238 7 I HN 0.457 nan 8.210 nan 0.000 0.420 8 P HA 0.313 nan 4.420 nan 0.000 0.279 8 P C 0.599 177.916 177.300 0.028 0.000 1.252 8 P CA -0.544 62.571 63.100 0.026 0.000 0.811 8 P CB 1.764 33.474 31.700 0.017 0.000 1.035 9 L N 0.433 121.668 121.223 0.019 0.000 1.990 9 L HA -0.136 4.204 4.340 0.001 0.000 0.213 9 L C 1.480 178.363 176.870 0.022 0.000 1.072 9 L CA 1.886 56.735 54.840 0.016 0.000 0.755 9 L CB -0.411 41.648 42.059 0.001 0.000 0.889 9 L HN 0.450 nan 8.230 nan 0.000 0.432 10 S N -1.035 114.679 115.700 0.024 0.000 2.502 10 S HA 0.456 4.927 4.470 0.001 0.000 0.304 10 S C -0.822 173.809 174.600 0.051 0.000 1.097 10 S CA -0.704 57.523 58.200 0.046 0.000 1.045 10 S CB 1.198 64.427 63.200 0.048 0.000 1.019 10 S HN 0.124 nan 8.310 nan 0.000 0.481 11 L N 6.653 127.914 121.223 0.064 0.000 2.337 11 L HA 0.500 4.841 4.340 0.001 0.000 0.269 11 L C -2.508 174.406 176.870 0.073 0.000 1.018 11 L CA -2.332 52.538 54.840 0.051 0.000 0.876 11 L CB 1.672 43.747 42.059 0.026 0.000 1.236 11 L HN 0.467 nan 8.230 nan 0.000 0.436 12 P HA 0.125 nan 4.420 nan 0.000 0.271 12 P C -1.069 176.278 177.300 0.077 0.000 1.216 12 P CA 0.010 63.188 63.100 0.130 0.000 0.771 12 P CB 1.367 33.189 31.700 0.203 0.000 0.864 13 V N 4.021 123.970 119.914 0.058 0.000 2.777 13 V HA 0.255 4.375 4.120 0.001 0.000 0.306 13 V C -0.839 175.265 176.094 0.016 0.000 1.112 13 V CA -0.818 61.498 62.300 0.026 0.000 0.917 13 V CB 2.147 33.976 31.823 0.009 0.000 1.018 13 V HN 0.434 nan 8.190 nan 0.000 0.426 14 N N 5.034 123.739 118.700 0.008 0.000 2.430 14 N HA 0.356 5.097 4.740 0.001 0.000 0.265 14 N C -0.348 175.157 175.510 -0.009 0.000 1.100 14 N CA -0.566 52.484 53.050 -0.001 0.000 0.961 14 N CB 0.984 39.471 38.487 0.000 0.000 1.075 14 N HN 0.363 nan 8.380 nan 0.000 0.478 15 L N 1.226 122.444 121.223 -0.009 0.000 2.536 15 L HA 0.020 4.361 4.340 0.001 0.000 0.294 15 L C 1.882 178.742 176.870 -0.016 0.000 1.257 15 L CA 1.439 56.273 54.840 -0.011 0.000 0.850 15 L CB -0.893 41.163 42.059 -0.006 0.000 1.105 15 L HN 0.946 nan 8.230 nan 0.000 0.517 16 G N 0.772 109.558 108.800 -0.022 0.000 2.498 16 G HA2 -0.274 3.687 3.960 0.001 0.000 0.229 16 G HA3 -0.274 3.687 3.960 0.001 0.000 0.229 16 G C 0.559 175.438 174.900 -0.036 0.000 1.156 16 G CA 0.262 45.346 45.100 -0.026 0.000 0.680 16 G HN 0.595 nan 8.290 nan 0.000 0.512 17 D N 1.199 121.577 120.400 -0.035 0.000 2.228 17 D HA 0.481 5.121 4.640 0.001 0.000 0.259 17 D C 1.138 177.398 176.300 -0.067 0.000 1.249 17 D CA 0.998 54.972 54.000 -0.043 0.000 0.997 17 D CB 0.052 40.831 40.800 -0.033 0.000 1.151 17 D HN 0.824 nan 8.370 nan 0.000 0.536 18 Q N -1.001 118.754 119.800 -0.075 0.000 2.304 18 Q HA 0.705 5.045 4.340 0.001 0.000 0.270 18 Q C -1.596 174.337 176.000 -0.111 0.000 1.035 18 Q CA -1.071 54.667 55.803 -0.108 0.000 0.781 18 Q CB 2.078 30.754 28.738 -0.104 0.000 1.261 18 Q HN 0.323 nan 8.270 nan 0.000 0.444 19 A N 2.077 124.806 122.820 -0.151 0.000 2.320 19 A HA 0.854 5.174 4.320 0.001 0.000 0.334 19 A C -0.502 176.973 177.584 -0.182 0.000 1.147 19 A CA -0.261 51.686 52.037 -0.150 0.000 0.820 19 A CB 1.532 20.431 19.000 -0.167 0.000 1.218 19 A HN 1.047 nan 8.150 nan 0.000 0.482 20 S N 0.924 116.535 115.700 -0.149 0.000 2.548 20 S HA 0.761 5.232 4.470 0.001 0.000 0.276 20 S C -0.951 173.577 174.600 -0.121 0.000 1.129 20 S CA -0.462 57.648 58.200 -0.149 0.000 0.931 20 S CB 0.746 63.885 63.200 -0.102 0.000 1.068 20 S HN 0.589 nan 8.310 nan 0.000 0.480 21 I N 2.121 122.612 120.570 -0.131 0.000 2.740 21 I HA 0.657 4.827 4.170 0.001 0.000 0.303 21 I C -0.139 176.013 176.117 0.059 0.000 1.044 21 I CA -0.351 60.920 61.300 -0.049 0.000 1.064 21 I CB 2.583 40.517 38.000 -0.110 0.000 1.249 21 I HN 0.777 nan 8.210 nan 0.000 0.433 22 S N 2.143 117.921 115.700 0.130 0.000 2.632 22 S HA 0.676 5.147 4.470 0.001 0.000 0.289 22 S C -1.526 173.220 174.600 0.243 0.000 1.115 22 S CA -0.606 57.710 58.200 0.194 0.000 0.889 22 S CB 2.199 65.462 63.200 0.105 0.000 1.116 22 S HN 0.736 nan 8.310 nan 0.000 0.486 23 c N 1.661 120.425 118.600 0.273 0.000 3.086 23 c HA 0.850 5.421 4.570 0.001 0.000 0.311 23 c C -1.473 172.742 174.090 0.208 0.000 1.260 23 c CA -0.351 56.123 56.329 0.242 0.000 1.426 23 c CB 1.648 44.324 42.510 0.276 0.000 1.826 23 c HN 0.968 nan 8.230 nan 0.000 0.474 24 R N 2.146 122.737 120.500 0.152 0.000 2.707 24 R HA 0.628 4.969 4.340 0.001 0.000 0.272 24 R C -1.574 174.784 176.300 0.098 0.000 1.011 24 R CA -0.193 55.969 56.100 0.105 0.000 0.893 24 R CB 2.268 32.596 30.300 0.047 0.000 1.233 24 R HN 0.807 nan 8.270 nan 0.000 0.464 25 S N -0.186 115.564 115.700 0.083 0.000 2.482 25 S HA 0.172 4.643 4.470 0.001 0.000 0.303 25 S C 0.924 175.532 174.600 0.012 0.000 1.091 25 S CA -0.313 57.925 58.200 0.064 0.000 1.057 25 S CB 1.368 64.640 63.200 0.119 0.000 1.031 25 S HN 0.638 nan 8.310 nan 0.000 0.485 26 S N 2.578 118.270 115.700 -0.013 0.000 2.555 26 S HA 0.067 4.537 4.470 0.001 0.000 0.230 26 S C 0.501 175.062 174.600 -0.066 0.000 0.978 26 S CA 0.579 58.760 58.200 -0.032 0.000 0.934 26 S CB -0.150 63.032 63.200 -0.030 0.000 0.766 26 S HN 0.646 nan 8.310 nan 0.000 0.533 27 S N 1.885 117.592 115.700 0.012 0.000 2.968 27 S HA 0.258 4.729 4.470 0.001 0.000 0.243 27 S C -0.277 174.339 174.600 0.028 0.000 0.799 27 S CA -0.585 57.624 58.200 0.015 0.000 1.101 27 S CB -0.303 62.897 63.200 0.000 0.000 1.313 27 S HN 0.710 nan 8.310 nan 0.000 0.521 28 N N 0.172 118.895 118.700 0.038 0.000 2.971 28 N HA 0.106 4.847 4.740 0.001 0.000 0.193 28 N C 0.369 175.896 175.510 0.030 0.000 1.259 28 N CA -0.024 53.048 53.050 0.036 0.000 1.656 28 N CB -0.433 38.081 38.487 0.046 0.000 1.566 28 N HN 0.470 nan 8.380 nan 0.000 0.631 29 G N 1.043 109.853 108.800 0.016 0.000 2.356 29 G HA2 -0.308 3.652 3.960 0.001 0.000 0.296 29 G HA3 -0.308 3.652 3.960 0.001 0.000 0.296 29 G C -0.747 174.131 174.900 -0.038 0.000 1.022 29 G CA 0.390 45.488 45.100 -0.003 0.000 0.961 29 G HN 0.682 nan 8.290 nan 0.000 0.510 30 N N -0.657 118.000 118.700 -0.071 0.000 2.229 30 N HA 0.551 5.292 4.740 0.001 0.000 0.298 30 N C -0.883 174.398 175.510 -0.382 0.000 1.114 30 N CA -0.387 52.515 53.050 -0.248 0.000 0.776 30 N CB 1.871 40.165 38.487 -0.323 0.000 1.501 30 N HN 0.087 nan 8.380 nan 0.000 0.474 31 T N 1.842 116.116 114.554 -0.468 0.000 2.912 31 T HA 0.288 4.638 4.350 0.001 0.000 0.326 31 T C -0.542 173.860 174.700 -0.496 0.000 1.080 31 T CA -0.379 61.521 62.100 -0.334 0.000 1.000 31 T CB -0.210 68.584 68.868 -0.124 0.000 1.008 31 T HN 0.292 nan 8.240 nan 0.000 0.473 32 Y N 3.295 123.463 120.300 -0.221 0.000 2.667 32 Y HA 0.346 4.896 4.550 0.001 0.000 0.340 32 Y C 0.351 175.794 175.900 -0.761 0.000 1.303 32 Y CA -1.064 56.797 58.100 -0.397 0.000 1.769 32 Y CB 0.152 38.518 38.460 -0.157 0.000 1.804 32 Y HN 0.400 nan 8.280 nan 0.000 0.451 33 L N 4.442 125.182 121.223 -0.805 0.000 2.305 33 L HA 0.499 4.840 4.340 0.001 0.000 0.284 33 L C -1.122 175.184 176.870 -0.939 0.000 1.013 33 L CA -0.425 53.833 54.840 -0.970 0.000 0.819 33 L CB 0.562 41.795 42.059 -1.377 0.000 1.227 33 L HN 0.580 nan 8.230 nan 0.000 0.417 34 H N 4.254 123.056 119.070 -0.446 0.000 2.690 34 H HA 0.505 5.062 4.556 0.001 0.000 0.368 34 H C -1.140 173.934 175.328 -0.424 0.000 1.150 34 H CA -0.609 55.239 56.048 -0.332 0.000 1.174 34 H CB 1.811 31.429 29.762 -0.239 0.000 1.684 34 H HN 0.532 nan 8.280 nan 0.000 0.538 35 W N 2.331 123.521 121.300 -0.182 0.000 2.600 35 W HA 0.265 4.926 4.660 0.002 0.000 0.325 35 W C -1.264 175.109 176.519 -0.244 0.000 1.034 35 W CA -0.736 56.556 57.345 -0.087 0.000 1.226 35 W CB 1.383 30.898 29.460 0.091 0.000 1.379 35 W HN 0.567 nan 8.180 nan 0.000 0.466 36 Y N 2.748 123.319 120.300 0.451 0.000 2.352 36 Y HA 0.395 4.946 4.550 0.001 0.000 0.326 36 Y C 0.165 176.244 175.900 0.299 0.000 1.166 36 Y CA -0.942 57.346 58.100 0.315 0.000 1.182 36 Y CB 1.307 39.923 38.460 0.260 0.000 1.216 36 Y HN 0.132 nan 8.280 nan 0.000 0.474 37 L N 3.451 124.818 121.223 0.241 0.000 2.313 37 L HA 0.458 4.798 4.340 0.001 0.000 0.283 37 L C -0.841 176.063 176.870 0.056 0.000 1.013 37 L CA -0.679 54.126 54.840 -0.059 0.000 0.816 37 L CB 1.552 43.442 42.059 -0.282 0.000 1.236 37 L HN 0.703 nan 8.230 nan 0.000 0.419 38 Q N 4.606 124.459 119.800 0.090 0.000 2.413 38 Q HA 0.349 4.690 4.340 0.001 0.000 0.258 38 Q C -0.812 175.211 176.000 0.037 0.000 1.037 38 Q CA -0.544 55.337 55.803 0.130 0.000 0.764 38 Q CB 0.912 29.853 28.738 0.338 0.000 1.217 38 Q HN 0.688 nan 8.270 nan 0.000 0.490 39 K N 3.027 123.432 120.400 0.009 0.000 2.120 39 K HA 0.318 4.638 4.320 0.001 0.000 0.245 39 K C -2.406 174.205 176.600 0.020 0.000 1.024 39 K CA -1.636 54.653 56.287 0.003 0.000 0.906 39 K CB 0.290 32.792 32.500 0.003 0.000 1.051 39 K HN 0.381 nan 8.250 nan 0.000 0.491 40 P HA 0.052 nan 4.420 nan 0.000 0.276 40 P C -0.363 176.949 177.300 0.019 0.000 1.243 40 P CA 0.190 63.303 63.100 0.022 0.000 0.768 40 P CB 0.721 32.431 31.700 0.017 0.000 0.856 41 G N 1.889 110.702 108.800 0.022 0.000 2.371 41 G HA2 -0.265 3.696 3.960 0.001 0.000 0.299 41 G HA3 -0.265 3.696 3.960 0.001 0.000 0.299 41 G C -0.116 174.788 174.900 0.006 0.000 1.014 41 G CA 0.088 45.195 45.100 0.012 0.000 1.097 41 G HN 0.585 nan 8.290 nan 0.000 0.512 42 Q N -1.418 118.386 119.800 0.007 0.000 3.019 42 Q HA 0.634 4.975 4.340 0.001 0.000 0.337 42 Q C -0.267 175.728 176.000 -0.008 0.000 0.900 42 Q CA -0.697 55.107 55.803 0.002 0.000 0.800 42 Q CB 1.351 30.095 28.738 0.009 0.000 1.437 42 Q HN 0.307 nan 8.270 nan 0.000 0.505 43 S N 1.472 117.165 115.700 -0.012 0.000 2.617 43 S HA 0.490 4.961 4.470 0.001 0.000 0.283 43 S C -2.456 172.133 174.600 -0.018 0.000 1.189 43 S CA -1.010 57.169 58.200 -0.035 0.000 1.036 43 S CB 1.045 64.225 63.200 -0.034 0.000 1.014 43 S HN 0.300 nan 8.310 nan 0.000 0.522 44 P HA 0.103 nan 4.420 nan 0.000 0.269 44 P C -0.981 176.360 177.300 0.069 0.000 1.211 44 P CA -0.048 63.044 63.100 -0.014 0.000 0.781 44 P CB 0.160 31.710 31.700 -0.250 0.000 0.877 45 K N 0.956 121.483 120.400 0.212 0.000 2.589 45 K HA 0.339 4.660 4.320 0.001 0.000 0.253 45 K C -0.832 175.918 176.600 0.250 0.000 0.974 45 K CA -0.877 55.535 56.287 0.207 0.000 0.835 45 K CB 0.942 33.522 32.500 0.133 0.000 1.272 45 K HN 0.202 nan 8.250 nan 0.000 0.444 46 L N 4.485 125.801 121.223 0.156 0.000 2.747 46 L HA -0.142 4.198 4.340 0.001 0.000 0.286 46 L C 0.325 177.135 176.870 -0.101 0.000 1.216 46 L CA 0.771 55.485 54.840 -0.210 0.000 0.930 46 L CB 0.278 41.923 42.059 -0.690 0.000 1.216 46 L HN 0.855 nan 8.230 nan 0.000 0.486 47 L N 4.577 125.762 121.223 -0.062 0.000 2.547 47 L HA 0.214 4.555 4.340 0.001 0.000 0.218 47 L C 0.151 177.070 176.870 0.082 0.000 1.048 47 L CA 0.183 55.029 54.840 0.010 0.000 0.859 47 L CB 0.397 42.421 42.059 -0.059 0.000 1.128 47 L HN 0.582 nan 8.230 nan 0.000 0.483 48 M N -0.341 119.336 119.600 0.128 0.000 2.322 48 M HA 0.348 4.829 4.480 0.001 0.000 0.285 48 M C -1.652 174.796 176.300 0.245 0.000 1.119 48 M CA -0.556 54.860 55.300 0.193 0.000 0.953 48 M CB 1.734 34.492 32.600 0.264 0.000 1.701 48 M HN 0.066 nan 8.290 nan 0.000 0.479 49 Y N 1.087 121.448 120.300 0.103 0.000 2.633 49 Y HA 0.704 5.255 4.550 0.001 0.000 0.339 49 Y C -0.291 175.684 175.900 0.124 0.000 1.045 49 Y CA -1.532 56.678 58.100 0.184 0.000 1.098 49 Y CB 1.125 39.647 38.460 0.103 0.000 1.296 49 Y HN 0.707 nan 8.280 nan 0.000 0.494 50 K N 1.809 122.311 120.400 0.169 0.000 3.311 50 K HA -0.231 4.090 4.320 0.001 0.000 0.270 50 K C 0.499 177.003 176.600 -0.159 0.000 0.927 50 K CA 0.960 57.191 56.287 -0.093 0.000 0.706 50 K CB -1.513 30.952 32.500 -0.059 0.000 1.418 50 K HN 0.953 nan 8.250 nan 0.000 0.459 51 V N -2.739 117.088 119.914 -0.146 0.000 0.439 51 V HA -0.456 3.665 4.120 0.001 0.000 0.091 51 V C 1.113 177.288 176.094 0.134 0.000 2.586 51 V CA 2.722 65.022 62.300 0.000 0.000 3.733 51 V CB -1.034 30.800 31.823 0.018 0.000 1.009 51 V HN 0.678 nan 8.190 nan 0.000 1.056 52 S N -1.493 114.202 115.700 -0.009 0.000 2.893 52 S HA 0.280 4.751 4.470 0.001 0.000 0.258 52 S C 0.004 174.536 174.600 -0.113 0.000 1.034 52 S CA -0.308 57.881 58.200 -0.018 0.000 1.167 52 S CB 0.391 63.582 63.200 -0.015 0.000 1.137 52 S HN 0.662 nan 8.310 nan 0.000 0.650 53 N N 2.419 120.952 118.700 -0.279 0.000 2.400 53 N HA 0.367 5.107 4.740 0.001 0.000 0.288 53 N C -0.703 174.624 175.510 -0.305 0.000 1.024 53 N CA -0.323 52.469 53.050 -0.431 0.000 0.894 53 N CB 1.310 39.196 38.487 -1.002 0.000 1.173 53 N HN 0.186 nan 8.380 nan 0.000 0.487 54 R N 1.261 121.694 120.500 -0.111 0.000 2.265 54 R HA 0.290 4.631 4.340 0.001 0.000 0.319 54 R C -0.053 176.312 176.300 0.109 0.000 1.006 54 R CA -0.649 55.464 56.100 0.021 0.000 0.880 54 R CB 0.878 31.195 30.300 0.028 0.000 1.077 54 R HN 0.373 nan 8.270 nan 0.000 0.454 55 F N 2.563 122.500 119.950 -0.021 0.000 2.539 55 F HA 0.033 4.561 4.527 0.002 0.000 0.340 55 F C 0.094 175.821 175.800 -0.122 0.000 1.185 55 F CA -0.584 57.361 58.000 -0.090 0.000 1.333 55 F CB 0.334 39.329 39.000 -0.009 0.000 1.152 55 F HN 0.345 nan 8.300 nan 0.000 0.602 56 Y N 2.473 122.385 120.300 -0.645 0.000 2.620 56 Y HA 0.330 4.881 4.550 0.001 0.000 0.330 56 Y C 1.387 177.099 175.900 -0.313 0.000 1.186 56 Y CA 0.594 58.422 58.100 -0.454 0.000 1.467 56 Y CB -0.023 38.083 38.460 -0.591 0.000 1.262 56 Y HN 0.788 nan 8.280 nan 0.000 0.550 57 G N 0.852 109.656 108.800 0.006 0.000 2.363 57 G HA2 -0.321 3.640 3.960 0.001 0.000 0.238 57 G HA3 -0.321 3.640 3.960 0.001 0.000 0.238 57 G C 0.075 174.992 174.900 0.028 0.000 1.062 57 G CA -0.036 45.074 45.100 0.017 0.000 0.629 57 G HN 0.601 nan 8.290 nan 0.000 0.514 58 V N 3.871 123.800 119.914 0.025 0.000 2.584 58 V HA 0.262 4.383 4.120 0.001 0.000 0.303 58 V C -1.091 175.026 176.094 0.038 0.000 1.035 58 V CA -0.013 62.281 62.300 -0.011 0.000 1.172 58 V CB 0.838 32.633 31.823 -0.047 0.000 0.896 58 V HN 0.297 nan 8.190 nan 0.000 0.486 59 P HA 0.056 nan 4.420 nan 0.000 0.268 59 P C 0.432 177.893 177.300 0.267 0.000 1.204 59 P CA -0.194 63.031 63.100 0.209 0.000 0.768 59 P CB 0.363 32.236 31.700 0.289 0.000 0.842 60 D N 3.759 124.253 120.400 0.156 0.000 2.411 60 D HA -0.189 4.452 4.640 0.001 0.000 0.226 60 D C 1.008 177.362 176.300 0.090 0.000 0.988 60 D CA 0.751 54.819 54.000 0.114 0.000 0.938 60 D CB -0.225 40.614 40.800 0.066 0.000 0.883 60 D HN 0.481 nan 8.370 nan 0.000 0.525 61 R N -0.736 119.821 120.500 0.095 0.000 2.334 61 R HA 0.130 4.471 4.340 0.001 0.000 0.216 61 R C -0.118 176.097 176.300 -0.142 0.000 0.905 61 R CA -0.491 55.577 56.100 -0.052 0.000 1.064 61 R CB -0.412 29.800 30.300 -0.145 0.000 1.046 61 R HN -0.052 nan 8.270 nan 0.000 0.508 62 F N 1.554 121.481 119.950 -0.037 0.000 2.399 62 F HA 0.309 4.837 4.527 0.001 0.000 0.342 62 F C 0.491 176.236 175.800 -0.093 0.000 1.106 62 F CA 0.197 58.154 58.000 -0.073 0.000 1.196 62 F CB 1.612 40.587 39.000 -0.040 0.000 1.163 62 F HN -0.076 nan 8.300 nan 0.000 0.547 63 S N 0.197 115.889 115.700 -0.014 0.000 2.618 63 S HA 0.855 5.326 4.470 0.001 0.000 0.277 63 S C -0.421 174.111 174.600 -0.113 0.000 1.138 63 S CA -0.879 57.292 58.200 -0.048 0.000 0.844 63 S CB 2.071 65.231 63.200 -0.066 0.000 1.127 63 S HN 0.901 nan 8.310 nan 0.000 0.474 64 G N 0.026 108.791 108.800 -0.059 0.000 2.612 64 G HA2 0.746 4.707 3.960 0.001 0.000 0.298 64 G HA3 0.746 4.707 3.960 0.001 0.000 0.298 64 G C -1.187 173.755 174.900 0.068 0.000 1.336 64 G CA -0.501 44.586 45.100 -0.022 0.000 0.953 64 G HN 0.701 nan 8.290 nan 0.000 0.482 65 S N -1.463 114.337 115.700 0.167 0.000 2.636 65 S HA 0.886 5.356 4.470 0.001 0.000 0.266 65 S C -0.443 174.309 174.600 0.253 0.000 1.147 65 S CA 0.634 58.926 58.200 0.153 0.000 0.815 65 S CB 1.338 64.579 63.200 0.068 0.000 1.119 65 S HN 2.627 nan 8.310 nan 0.000 0.470 66 G N 0.760 109.651 108.800 0.152 0.000 2.348 66 G HA2 0.385 4.346 3.960 0.001 0.000 0.606 66 G HA3 0.385 4.346 3.960 0.001 0.000 0.606 66 G C -1.043 173.822 174.900 -0.058 0.000 1.466 66 G CA 0.080 45.191 45.100 0.018 0.000 0.950 66 G HN 1.207 nan 8.290 nan 0.000 0.657 67 S N -0.170 115.371 115.700 -0.265 0.000 2.536 67 S HA 0.785 5.255 4.470 0.001 0.000 0.287 67 S C 1.444 175.879 174.600 -0.276 0.000 1.101 67 S CA 1.229 59.343 58.200 -0.142 0.000 0.950 67 S CB 1.215 64.372 63.200 -0.072 0.000 1.056 67 S HN 2.811 nan 8.310 nan 0.000 0.481 68 G N 3.733 112.497 108.800 -0.060 0.000 4.843 68 G HA2 -0.349 3.612 3.960 0.001 0.000 0.229 68 G HA3 -0.349 3.612 3.960 0.001 0.000 0.229 68 G C 0.871 175.725 174.900 -0.077 0.000 1.384 68 G CA 1.499 46.592 45.100 -0.013 0.000 1.133 68 G HN 1.118 nan 8.290 nan 0.000 0.741 69 T N 0.139 114.503 114.554 -0.317 0.000 2.993 69 T HA 0.287 4.638 4.350 0.001 0.000 0.260 69 T C -0.336 174.101 174.700 -0.438 0.000 0.939 69 T CA 0.452 62.405 62.100 -0.244 0.000 0.886 69 T CB 0.769 69.575 68.868 -0.103 0.000 1.209 69 T HN 0.450 nan 8.240 nan 0.000 0.518 70 D N 1.507 121.521 120.400 -0.643 0.000 2.440 70 D HA 0.480 5.121 4.640 0.001 0.000 0.239 70 D C -1.156 174.778 176.300 -0.611 0.000 1.084 70 D CA -0.221 53.514 54.000 -0.441 0.000 0.843 70 D CB 1.154 41.829 40.800 -0.207 0.000 1.097 70 D HN 0.170 nan 8.370 nan 0.000 0.531 71 F N 0.489 120.496 119.950 0.096 0.000 2.538 71 F HA 0.479 5.006 4.527 0.001 0.000 0.325 71 F C 0.974 176.954 175.800 0.300 0.000 1.066 71 F CA -0.814 57.302 58.000 0.192 0.000 0.946 71 F CB 2.056 41.152 39.000 0.159 0.000 1.199 71 F HN -0.004 nan 8.300 nan 0.000 0.473 72 T N 0.764 115.604 114.554 0.476 0.000 2.881 72 T HA 0.640 4.991 4.350 0.001 0.000 0.290 72 T C -1.346 173.354 174.700 0.001 0.000 1.000 72 T CA -0.759 61.497 62.100 0.260 0.000 0.978 72 T CB 1.429 70.353 68.868 0.093 0.000 0.997 72 T HN 0.581 nan 8.240 nan 0.000 0.443 73 L N 2.264 123.289 121.223 -0.329 0.000 2.334 73 L HA 0.730 5.071 4.340 0.001 0.000 0.277 73 L C -0.126 176.515 176.870 -0.381 0.000 1.075 73 L CA -0.266 54.142 54.840 -0.721 0.000 0.804 73 L CB 1.098 42.467 42.059 -1.150 0.000 1.174 73 L HN 0.923 nan 8.230 nan 0.000 0.438 74 K N 4.738 124.952 120.400 -0.311 0.000 2.426 74 K HA 0.589 4.909 4.320 0.001 0.000 0.254 74 K C -1.606 174.794 176.600 -0.334 0.000 0.936 74 K CA -0.617 55.513 56.287 -0.262 0.000 0.801 74 K CB 1.197 33.591 32.500 -0.177 0.000 1.139 74 K HN 0.600 nan 8.250 nan 0.000 0.424 75 I N 3.030 123.351 120.570 -0.415 0.000 2.359 75 I HA 0.175 4.345 4.170 0.001 0.000 0.294 75 I C 0.865 176.760 176.117 -0.370 0.000 0.987 75 I CA -0.108 60.831 61.300 -0.602 0.000 1.225 75 I CB 2.097 39.667 38.000 -0.715 0.000 1.366 75 I HN 0.665 nan 8.210 nan 0.000 0.466 76 S N 4.513 120.023 115.700 -0.317 0.000 2.404 76 S HA 0.205 4.676 4.470 0.001 0.000 0.223 76 S C 0.721 175.232 174.600 -0.149 0.000 1.040 76 S CA 0.690 58.776 58.200 -0.190 0.000 0.957 76 S CB 0.100 63.215 63.200 -0.142 0.000 0.826 76 S HN 0.481 nan 8.310 nan 0.000 0.491 77 R N 1.861 122.272 120.500 -0.148 0.000 2.734 77 R HA 0.242 4.583 4.340 0.001 0.000 0.268 77 R C -0.851 175.387 176.300 -0.103 0.000 1.785 77 R CA -0.201 55.841 56.100 -0.096 0.000 1.461 77 R CB 0.913 31.175 30.300 -0.063 0.000 1.308 77 R HN 0.239 nan 8.270 nan 0.000 0.586 78 V N 0.493 120.339 119.914 -0.114 0.000 2.509 78 V HA 0.065 4.186 4.120 0.001 0.000 0.297 78 V C 0.421 176.495 176.094 -0.033 0.000 1.014 78 V CA 0.358 62.601 62.300 -0.095 0.000 1.127 78 V CB 0.314 32.090 31.823 -0.078 0.000 0.925 78 V HN 0.506 nan 8.190 nan 0.000 0.480 79 E N 4.154 124.353 120.200 -0.001 0.000 2.280 79 E HA 0.546 4.897 4.350 0.001 0.000 0.264 79 E C 1.337 177.964 176.600 0.045 0.000 1.064 79 E CA -0.232 56.182 56.400 0.024 0.000 0.900 79 E CB 1.641 31.365 29.700 0.040 0.000 1.123 79 E HN 0.874 nan 8.360 nan 0.000 0.418 80 A N 1.853 124.696 122.820 0.037 0.000 2.042 80 A HA -0.225 4.096 4.320 0.001 0.000 0.222 80 A C 1.146 178.767 177.584 0.061 0.000 1.167 80 A CA 1.812 53.872 52.037 0.040 0.000 0.649 80 A CB -0.495 18.520 19.000 0.024 0.000 0.809 80 A HN 0.552 nan 8.150 nan 0.000 0.457 81 E N -0.024 120.223 120.200 0.079 0.000 2.499 81 E HA 0.227 4.578 4.350 0.001 0.000 0.207 81 E C -0.425 176.264 176.600 0.148 0.000 1.034 81 E CA 0.015 56.469 56.400 0.091 0.000 1.098 81 E CB 0.029 29.773 29.700 0.073 0.000 1.148 81 E HN 0.392 nan 8.360 nan 0.000 0.447 82 D N 0.378 120.897 120.400 0.199 0.000 2.369 82 D HA 0.100 4.741 4.640 0.001 0.000 0.211 82 D C 0.066 176.559 176.300 0.322 0.000 1.077 82 D CA -0.029 54.184 54.000 0.355 0.000 0.842 82 D CB 0.483 41.501 40.800 0.363 0.000 0.947 82 D HN 0.274 nan 8.370 nan 0.000 0.509 83 L N 0.812 122.144 121.223 0.181 0.000 2.360 83 L HA 0.506 4.847 4.340 0.001 0.000 0.276 83 L C 1.127 178.037 176.870 0.066 0.000 1.121 83 L CA 0.031 54.959 54.840 0.146 0.000 0.845 83 L CB 1.034 43.145 42.059 0.088 0.000 1.143 83 L HN -0.005 nan 8.230 nan 0.000 0.452 84 G N 3.025 111.851 108.800 0.043 0.000 2.336 84 G HA2 0.301 4.262 3.960 0.001 0.000 0.286 84 G HA3 0.301 4.262 3.960 0.001 0.000 0.286 84 G C -1.728 173.133 174.900 -0.065 0.000 1.269 84 G CA -0.905 44.167 45.100 -0.047 0.000 0.873 84 G HN 0.243 nan 8.290 nan 0.000 0.494 85 I N 1.175 121.672 120.570 -0.122 0.000 2.301 85 I HA 0.343 4.514 4.170 0.001 0.000 0.292 85 I C -0.788 175.139 176.117 -0.317 0.000 1.046 85 I CA -0.386 60.789 61.300 -0.209 0.000 1.282 85 I CB 0.647 38.474 38.000 -0.288 0.000 1.409 85 I HN 0.332 nan 8.210 nan 0.000 0.484 86 Y N 6.566 126.785 120.300 -0.135 0.000 2.486 86 Y HA 0.369 4.920 4.550 0.001 0.000 0.348 86 Y C -0.064 175.835 175.900 -0.001 0.000 1.000 86 Y CA 0.113 58.233 58.100 0.034 0.000 1.253 86 Y CB 0.117 38.641 38.460 0.106 0.000 1.140 86 Y HN 0.336 nan 8.280 nan 0.000 0.526 87 F N 2.237 122.444 119.950 0.428 0.000 2.440 87 F HA 0.620 5.148 4.527 0.001 0.000 0.328 87 F C 0.195 176.256 175.800 0.435 0.000 1.070 87 F CA -1.188 57.052 58.000 0.401 0.000 1.011 87 F CB 0.986 40.206 39.000 0.366 0.000 1.226 87 F HN 0.409 nan 8.300 nan 0.000 0.491 88 c N -0.647 118.223 118.600 0.450 0.000 2.563 88 c HA 0.936 5.506 4.570 0.001 0.000 0.314 88 c C -0.648 173.481 174.090 0.065 0.000 1.199 88 c CA -0.800 55.518 56.329 -0.018 0.000 1.564 88 c CB 0.696 43.017 42.510 -0.315 0.000 2.173 88 c HN 0.761 nan 8.230 nan 0.000 0.485 89 S N 1.293 116.941 115.700 -0.087 0.000 2.627 89 S HA 0.751 5.222 4.470 0.001 0.000 0.283 89 S C -1.574 172.866 174.600 -0.266 0.000 1.127 89 S CA -0.466 57.654 58.200 -0.134 0.000 0.863 89 S CB 1.699 64.872 63.200 -0.045 0.000 1.121 89 S HN 1.023 nan 8.310 nan 0.000 0.479 90 Q N 1.266 120.912 119.800 -0.257 0.000 2.323 90 Q HA 0.502 4.842 4.340 0.001 0.000 0.271 90 Q C -1.584 174.334 176.000 -0.137 0.000 1.048 90 Q CA -0.628 55.041 55.803 -0.224 0.000 0.792 90 Q CB 1.865 30.509 28.738 -0.156 0.000 1.280 90 Q HN 0.775 nan 8.270 nan 0.000 0.441 91 S N 1.812 117.478 115.700 -0.055 0.000 2.272 91 S HA 0.319 4.790 4.470 0.001 0.000 0.207 91 S C 0.060 174.611 174.600 -0.082 0.000 1.336 91 S CA -0.498 57.675 58.200 -0.044 0.000 1.259 91 S CB 0.712 63.915 63.200 0.004 0.000 1.130 91 S HN 0.444 nan 8.310 nan 0.000 0.444 92 S N 1.259 116.943 115.700 -0.027 0.000 2.505 92 S HA 0.264 4.735 4.470 0.001 0.000 0.216 92 S C 0.065 174.474 174.600 -0.318 0.000 1.018 92 S CA -0.025 58.131 58.200 -0.074 0.000 0.911 92 S CB 0.123 63.325 63.200 0.005 0.000 0.818 92 S HN 0.740 nan 8.310 nan 0.000 0.497 93 H N -0.108 118.936 119.070 -0.044 0.000 2.930 93 H HA 0.353 4.909 4.556 0.001 0.000 0.371 93 H C -1.094 174.202 175.328 -0.054 0.000 1.169 93 H CA -0.547 55.478 56.048 -0.037 0.000 1.157 93 H CB 1.719 31.468 29.762 -0.023 0.000 1.789 93 H HN -0.122 nan 8.280 nan 0.000 0.547 94 V N 5.126 125.075 119.914 0.058 0.000 2.455 94 V HA 0.172 4.292 4.120 0.001 0.000 0.273 94 V C -1.639 174.468 176.094 0.022 0.000 1.045 94 V CA -0.855 61.452 62.300 0.010 0.000 0.976 94 V CB 0.609 32.430 31.823 -0.004 0.000 0.993 94 V HN 0.574 nan 8.190 nan 0.000 0.475 95 P HA 0.515 nan 4.420 nan 0.000 0.298 95 P C -3.005 174.267 177.300 -0.047 0.000 1.334 95 P CA -2.581 60.508 63.100 -0.019 0.000 0.942 95 P CB 1.603 33.296 31.700 -0.011 0.000 1.162 96 P HA 0.014 nan 4.420 nan 0.000 0.261 96 P C -0.050 177.089 177.300 -0.269 0.000 1.165 96 P CA 0.934 63.922 63.100 -0.185 0.000 0.759 96 P CB -0.004 31.576 31.700 -0.200 0.000 0.772 97 T N 0.383 114.735 114.554 -0.336 0.000 2.907 97 T HA 0.724 5.074 4.350 0.001 0.000 0.292 97 T C -0.728 173.683 174.700 -0.481 0.000 1.043 97 T CA -0.723 61.208 62.100 -0.282 0.000 1.003 97 T CB 0.977 69.793 68.868 -0.087 0.000 1.084 97 T HN -0.016 nan 8.240 nan 0.000 0.483 98 F N 0.202 120.167 119.950 0.026 0.000 2.480 98 F HA 0.700 5.228 4.527 0.001 0.000 0.329 98 F C 1.020 176.885 175.800 0.108 0.000 1.091 98 F CA -0.631 57.405 58.000 0.061 0.000 0.972 98 F CB 1.930 40.928 39.000 -0.003 0.000 1.150 98 F HN 1.003 nan 8.300 nan 0.000 0.467 99 G N 0.166 109.171 108.800 0.342 0.000 2.451 99 G HA2 0.420 4.380 3.960 0.001 0.000 0.303 99 G HA3 0.420 4.380 3.960 0.001 0.000 0.303 99 G C 0.923 176.048 174.900 0.374 0.000 1.166 99 G CA -0.388 44.877 45.100 0.275 0.000 0.884 99 G HN 0.923 nan 8.290 nan 0.000 0.514 100 G N -0.705 108.249 108.800 0.257 0.000 2.516 100 G HA2 0.381 4.342 3.960 0.001 0.000 0.221 100 G HA3 0.381 4.342 3.960 0.001 0.000 0.221 100 G C 1.128 176.106 174.900 0.130 0.000 1.107 100 G CA 1.103 46.339 45.100 0.227 0.000 0.747 100 G HN 2.068 nan 8.290 nan 0.000 0.567 101 G N -2.155 106.674 108.800 0.048 0.000 2.712 101 G HA2 0.310 4.271 3.960 0.001 0.000 0.686 101 G HA3 0.310 4.271 3.960 0.001 0.000 0.686 101 G C -0.277 174.559 174.900 -0.107 0.000 1.321 101 G CA 0.189 45.130 45.100 -0.266 0.000 0.813 101 G HN 1.403 nan 8.290 nan 0.000 0.599 102 T N -0.736 113.785 114.554 -0.055 0.000 2.971 102 T HA 0.653 5.004 4.350 0.001 0.000 0.304 102 T C -0.386 174.351 174.700 0.061 0.000 1.038 102 T CA -0.231 61.884 62.100 0.025 0.000 1.007 102 T CB 1.667 70.575 68.868 0.066 0.000 1.055 102 T HN 0.869 nan 8.240 nan 0.000 0.451 103 K N 4.151 124.583 120.400 0.053 0.000 2.183 103 K HA 0.535 4.856 4.320 0.001 0.000 0.274 103 K C -0.487 176.190 176.600 0.127 0.000 1.009 103 K CA -0.855 55.485 56.287 0.088 0.000 0.888 103 K CB 0.788 33.322 32.500 0.057 0.000 1.078 103 K HN 0.516 nan 8.250 nan 0.000 0.459 104 L N 3.640 124.972 121.223 0.181 0.000 2.426 104 L HA 0.177 4.518 4.340 0.001 0.000 0.271 104 L C 0.024 176.964 176.870 0.117 0.000 1.169 104 L CA 0.785 55.713 54.840 0.146 0.000 0.836 104 L CB 0.815 42.993 42.059 0.199 0.000 1.112 104 L HN 0.753 nan 8.230 nan 0.000 0.465 105 E N 3.177 123.440 120.200 0.104 0.000 2.367 105 E HA 0.406 4.757 4.350 0.001 0.000 0.273 105 E C -1.277 175.367 176.600 0.073 0.000 0.903 105 E CA -0.912 55.554 56.400 0.109 0.000 0.764 105 E CB 1.676 31.486 29.700 0.183 0.000 1.252 105 E HN 0.334 nan 8.360 nan 0.000 0.446 106 I N 2.603 123.186 120.570 0.020 0.000 2.638 106 I HA 0.187 4.357 4.170 0.001 0.000 0.286 106 I C 0.487 176.568 176.117 -0.060 0.000 1.088 106 I CA 0.206 61.490 61.300 -0.026 0.000 1.397 106 I CB 0.909 38.869 38.000 -0.067 0.000 1.414 106 I HN 0.452 nan 8.210 nan 0.000 0.566 107 K N 4.757 125.135 120.400 -0.036 0.000 2.110 107 K HA 0.750 5.071 4.320 0.001 0.000 0.263 107 K C -0.823 175.707 176.600 -0.115 0.000 0.975 107 K CA -0.703 55.581 56.287 -0.006 0.000 0.895 107 K CB 0.987 33.536 32.500 0.082 0.000 1.060 107 K HN 0.674 nan 8.250 nan 0.000 0.448 108 R N 1.005 121.425 120.500 -0.133 0.000 2.692 108 R HA 0.508 4.849 4.340 0.001 0.000 0.269 108 R C -1.546 174.855 176.300 0.169 0.000 1.030 108 R CA -0.833 55.221 56.100 -0.077 0.000 0.882 108 R CB 0.457 30.615 30.300 -0.236 0.000 1.250 108 R HN 0.536 nan 8.270 nan 0.000 0.465 109 A N 1.377 124.276 122.820 0.132 0.000 2.555 109 A HA 0.222 4.543 4.320 0.001 0.000 0.233 109 A C -0.560 177.180 177.584 0.260 0.000 1.060 109 A CA 0.283 52.419 52.037 0.165 0.000 0.759 109 A CB -0.308 18.752 19.000 0.101 0.000 0.995 109 A HN 0.706 nan 8.150 nan 0.000 0.506 110 D N -0.098 120.445 120.400 0.239 0.000 2.360 110 D HA 0.589 5.230 4.640 0.001 0.000 0.242 110 D C 0.350 176.792 176.300 0.237 0.000 1.184 110 D CA 1.201 55.364 54.000 0.272 0.000 0.930 110 D CB 0.971 41.872 40.800 0.168 0.000 1.161 110 D HN 0.864 nan 8.370 nan 0.000 0.447 111 A N -0.487 122.502 122.820 0.283 0.000 2.588 111 A HA 0.830 5.151 4.320 0.001 0.000 0.290 111 A C -1.582 176.158 177.584 0.260 0.000 1.136 111 A CA -0.460 51.714 52.037 0.227 0.000 0.681 111 A CB 1.370 20.492 19.000 0.202 0.000 1.282 111 A HN 0.589 nan 8.150 nan 0.000 0.421 112 A N 0.671 123.603 122.820 0.186 0.000 2.380 112 A HA 0.924 5.245 4.320 0.001 0.000 0.315 112 A C -2.911 174.721 177.584 0.079 0.000 1.101 112 A CA -1.847 50.275 52.037 0.142 0.000 0.771 112 A CB 1.055 20.145 19.000 0.150 0.000 1.287 112 A HN 0.604 nan 8.150 nan 0.000 0.436 113 P HA 0.125 nan 4.420 nan 0.000 0.271 113 P C -0.217 177.118 177.300 0.059 0.000 1.226 113 P CA 0.315 63.440 63.100 0.041 0.000 0.765 113 P CB 0.342 31.920 31.700 -0.204 0.000 0.835 114 T N 3.284 117.901 114.554 0.105 0.000 3.416 114 T HA 0.128 4.478 4.350 0.001 0.000 0.247 114 T C 0.783 175.531 174.700 0.079 0.000 0.973 114 T CA -0.162 61.987 62.100 0.080 0.000 1.166 114 T CB -0.999 67.923 68.868 0.089 0.000 1.040 114 T HN 0.353 nan 8.240 nan 0.000 0.746 115 V N 2.011 121.949 119.914 0.041 0.000 2.811 115 V HA 0.647 4.768 4.120 0.001 0.000 0.302 115 V C -0.042 176.068 176.094 0.027 0.000 1.063 115 V CA -0.224 62.100 62.300 0.040 0.000 1.088 115 V CB 1.405 33.213 31.823 -0.024 0.000 0.982 115 V HN 0.569 nan 8.190 nan 0.000 0.485 116 S N 5.334 121.059 115.700 0.040 0.000 2.548 116 S HA 0.706 5.176 4.470 0.001 0.000 0.276 116 S C -0.884 173.605 174.600 -0.184 0.000 1.129 116 S CA -0.381 57.772 58.200 -0.077 0.000 0.931 116 S CB 1.477 64.675 63.200 -0.003 0.000 1.068 116 S HN 1.072 nan 8.310 nan 0.000 0.480 117 I N 2.863 123.234 120.570 -0.332 0.000 2.410 117 I HA 0.619 4.790 4.170 0.001 0.000 0.286 117 I C -1.999 173.919 176.117 -0.332 0.000 1.009 117 I CA -0.580 60.616 61.300 -0.172 0.000 1.111 117 I CB 0.351 38.371 38.000 0.034 0.000 1.262 117 I HN 0.470 nan 8.210 nan 0.000 0.443 118 F N 9.296 129.258 119.950 0.020 0.000 2.426 118 F HA 0.616 5.143 4.527 0.001 0.000 0.348 118 F C -2.059 173.550 175.800 -0.319 0.000 1.124 118 F CA -2.085 55.824 58.000 -0.152 0.000 1.008 118 F CB 1.232 40.130 39.000 -0.171 0.000 1.139 118 F HN 0.330 nan 8.300 nan 0.000 0.452 119 P HA 0.222 nan 4.420 nan 0.000 0.274 119 P C -2.669 174.387 177.300 -0.406 0.000 1.246 119 P CA -1.482 61.141 63.100 -0.795 0.000 0.795 119 P CB 0.312 31.323 31.700 -1.148 0.000 1.006 120 P HA 0.051 nan 4.420 nan 0.000 0.269 120 P C -0.042 177.119 177.300 -0.233 0.000 1.209 120 P CA 0.364 63.239 63.100 -0.375 0.000 0.776 120 P CB 0.177 31.533 31.700 -0.573 0.000 0.876 121 S N 0.254 115.849 115.700 -0.175 0.000 2.585 121 S HA 0.173 4.644 4.470 0.001 0.000 0.277 121 S C 1.391 175.938 174.600 -0.088 0.000 1.241 121 S CA -0.120 58.011 58.200 -0.114 0.000 1.041 121 S CB 0.933 64.070 63.200 -0.105 0.000 0.987 121 S HN 0.477 nan 8.310 nan 0.000 0.512 122 S N 1.631 117.298 115.700 -0.054 0.000 2.381 122 S HA -0.328 4.143 4.470 0.001 0.000 0.230 122 S C 1.618 176.197 174.600 -0.035 0.000 1.052 122 S CA 1.669 59.851 58.200 -0.031 0.000 1.068 122 S CB -1.060 62.129 63.200 -0.019 0.000 0.918 122 S HN 0.959 nan 8.310 nan 0.000 0.448 123 E N 1.274 121.449 120.200 -0.043 0.000 2.208 123 E HA -0.185 4.166 4.350 0.001 0.000 0.193 123 E C 2.218 178.789 176.600 -0.049 0.000 0.988 123 E CA 0.974 57.350 56.400 -0.040 0.000 0.828 123 E CB -0.380 29.296 29.700 -0.039 0.000 0.763 123 E HN 0.768 nan 8.360 nan 0.000 0.478 124 Q N 0.395 120.154 119.800 -0.070 0.000 2.230 124 Q HA -0.091 4.250 4.340 0.001 0.000 0.202 124 Q C 1.944 177.906 176.000 -0.063 0.000 0.963 124 Q CA 0.588 56.346 55.803 -0.075 0.000 0.866 124 Q CB 0.146 28.820 28.738 -0.108 0.000 0.931 124 Q HN 0.246 nan 8.270 nan 0.000 0.452 125 L N 0.810 121.999 121.223 -0.058 0.000 2.093 125 L HA -0.089 4.251 4.340 0.001 0.000 0.208 125 L C 2.471 179.337 176.870 -0.007 0.000 1.085 125 L CA 2.167 56.992 54.840 -0.025 0.000 0.755 125 L CB -1.517 40.544 42.059 0.004 0.000 0.904 125 L HN 0.470 nan 8.230 nan 0.000 0.435 126 T N -3.960 110.588 114.554 -0.011 0.000 3.155 126 T HA -0.051 4.300 4.350 0.001 0.000 0.264 126 T C 1.394 176.090 174.700 -0.006 0.000 1.160 126 T CA 0.913 63.011 62.100 -0.004 0.000 1.075 126 T CB -0.344 68.521 68.868 -0.006 0.000 0.921 126 T HN 0.377 nan 8.240 nan 0.000 0.533 127 S N -1.754 113.940 115.700 -0.011 0.000 2.733 127 S HA 0.634 5.105 4.470 0.001 0.000 0.247 127 S C 1.433 176.029 174.600 -0.008 0.000 1.043 127 S CA 0.287 58.481 58.200 -0.010 0.000 1.066 127 S CB 0.437 63.628 63.200 -0.015 0.000 1.045 127 S HN 0.925 nan 8.310 nan 0.000 0.586 128 G N 0.914 109.711 108.800 -0.006 0.000 3.031 128 G HA2 0.022 3.983 3.960 0.001 0.000 0.198 128 G HA3 0.022 3.983 3.960 0.001 0.000 0.198 128 G C 0.628 175.525 174.900 -0.005 0.000 1.242 128 G CA -0.065 45.036 45.100 0.001 0.000 0.878 128 G HN 1.039 nan 8.290 nan 0.000 0.493 129 G N 0.126 108.911 108.800 -0.025 0.000 2.611 129 G HA2 0.677 4.637 3.960 0.001 0.000 0.273 129 G HA3 0.677 4.637 3.960 0.001 0.000 0.273 129 G C 0.049 174.903 174.900 -0.077 0.000 1.305 129 G CA 0.648 45.724 45.100 -0.040 0.000 1.010 129 G HN 1.879 nan 8.290 nan 0.000 0.509 130 A N -0.645 122.102 122.820 -0.122 0.000 2.541 130 A HA 0.565 4.885 4.320 0.001 0.000 0.285 130 A C -0.410 177.024 177.584 -0.249 0.000 1.058 130 A CA -0.446 51.437 52.037 -0.256 0.000 0.886 130 A CB 0.742 19.519 19.000 -0.373 0.000 1.411 130 A HN 0.800 nan 8.150 nan 0.000 0.403 131 S N 1.773 117.331 115.700 -0.237 0.000 2.415 131 S HA 0.412 4.883 4.470 0.001 0.000 0.313 131 S C 0.347 174.804 174.600 -0.238 0.000 1.067 131 S CA -0.469 57.603 58.200 -0.213 0.000 1.099 131 S CB 0.714 63.816 63.200 -0.164 0.000 0.991 131 S HN 0.649 nan 8.310 nan 0.000 0.491 132 V N 3.819 123.586 119.914 -0.244 0.000 2.715 132 V HA 0.238 4.359 4.120 0.001 0.000 0.299 132 V C 0.188 176.224 176.094 -0.097 0.000 1.054 132 V CA -0.235 61.995 62.300 -0.116 0.000 1.077 132 V CB 1.016 32.867 31.823 0.047 0.000 0.972 132 V HN 0.605 nan 8.190 nan 0.000 0.484 133 V N 4.084 124.023 119.914 0.042 0.000 2.482 133 V HA 0.317 4.438 4.120 0.001 0.000 0.295 133 V C -0.259 175.878 176.094 0.072 0.000 1.026 133 V CA -0.496 61.787 62.300 -0.029 0.000 0.856 133 V CB 1.654 33.351 31.823 -0.210 0.000 1.001 133 V HN 1.035 nan 8.190 nan 0.000 0.424 134 c N 6.197 124.902 118.600 0.176 0.000 2.358 134 c HA 0.794 5.365 4.570 0.001 0.000 0.342 134 c C -0.744 173.347 174.090 0.001 0.000 1.234 134 c CA -0.407 55.996 56.329 0.125 0.000 1.969 134 c CB 0.370 43.016 42.510 0.227 0.000 2.346 134 c HN 0.684 nan 8.230 nan 0.000 0.525 135 F N 5.770 125.826 119.950 0.177 0.000 2.403 135 F HA 0.480 5.007 4.527 0.001 0.000 0.355 135 F C 0.091 175.953 175.800 0.104 0.000 1.119 135 F CA -0.894 57.197 58.000 0.152 0.000 1.007 135 F CB 1.170 40.286 39.000 0.193 0.000 1.194 135 F HN 0.350 nan 8.300 nan 0.000 0.443 136 L N 4.854 126.253 121.223 0.292 0.000 2.353 136 L HA 0.368 4.708 4.340 0.001 0.000 0.269 136 L C -0.173 176.886 176.870 0.315 0.000 1.085 136 L CA -0.356 54.588 54.840 0.173 0.000 0.938 136 L CB -0.249 41.829 42.059 0.032 0.000 1.312 136 L HN 0.442 nan 8.230 nan 0.000 0.429 137 N N 1.604 120.473 118.700 0.281 0.000 2.492 137 N HA 0.200 4.941 4.740 0.001 0.000 0.289 137 N C 0.346 176.028 175.510 0.286 0.000 1.133 137 N CA -0.455 52.750 53.050 0.259 0.000 0.961 137 N CB 1.215 39.780 38.487 0.131 0.000 1.186 137 N HN 0.365 nan 8.380 nan 0.000 0.493 138 N N -0.545 118.271 118.700 0.194 0.000 2.735 138 N HA -0.219 4.522 4.740 0.001 0.000 0.248 138 N C -1.171 174.455 175.510 0.193 0.000 1.083 138 N CA 0.604 53.729 53.050 0.124 0.000 0.703 138 N CB -1.327 37.215 38.487 0.092 0.000 1.005 138 N HN 0.443 nan 8.380 nan 0.000 0.550 139 F N -1.659 118.344 119.950 0.089 0.000 2.450 139 F HA 0.787 5.315 4.527 0.001 0.000 0.328 139 F C -0.165 175.772 175.800 0.228 0.000 1.068 139 F CA -1.316 56.715 58.000 0.053 0.000 1.007 139 F CB 0.836 39.726 39.000 -0.183 0.000 1.251 139 F HN -0.016 nan 8.300 nan 0.000 0.492 140 Y N 2.222 122.666 120.300 0.240 0.000 2.513 140 Y HA 0.589 5.140 4.550 0.001 0.000 0.340 140 Y C -3.075 173.063 175.900 0.397 0.000 1.055 140 Y CA -2.972 55.267 58.100 0.232 0.000 1.020 140 Y CB 2.443 41.016 38.460 0.187 0.000 1.301 140 Y HN 0.537 nan 8.280 nan 0.000 0.453 141 P HA 0.184 nan 4.420 nan 0.000 0.278 141 P C -0.047 177.206 177.300 -0.078 0.000 1.258 141 P CA -0.314 62.456 63.100 -0.550 0.000 0.811 141 P CB 1.857 33.204 31.700 -0.588 0.000 1.063 142 K N 0.556 120.701 120.400 -0.424 0.000 2.089 142 K HA -0.185 4.135 4.320 0.001 0.000 0.210 142 K C -0.247 176.389 176.600 0.060 0.000 1.048 142 K CA 1.672 57.681 56.287 -0.463 0.000 0.926 142 K CB -0.629 31.438 32.500 -0.722 0.000 0.714 142 K HN 0.508 nan 8.250 nan 0.000 0.448 143 D N 0.306 120.731 120.400 0.042 0.000 2.383 143 D HA 0.274 4.915 4.640 0.001 0.000 0.252 143 D C -0.440 175.995 176.300 0.225 0.000 1.166 143 D CA 0.405 54.464 54.000 0.098 0.000 0.879 143 D CB 1.081 41.889 40.800 0.012 0.000 1.164 143 D HN 0.198 nan 8.370 nan 0.000 0.462 144 I N 1.585 122.259 120.570 0.174 0.000 2.908 144 I HA 0.291 4.462 4.170 0.001 0.000 0.300 144 I C -1.928 174.249 176.117 0.101 0.000 1.385 144 I CA -0.587 60.757 61.300 0.073 0.000 1.004 144 I CB 1.796 39.644 38.000 -0.252 0.000 1.309 144 I HN 0.435 nan 8.210 nan 0.000 0.449 145 N N 5.877 124.611 118.700 0.056 0.000 2.260 145 N HA 0.554 5.295 4.740 0.001 0.000 0.293 145 N C -2.275 173.265 175.510 0.049 0.000 1.058 145 N CA -0.480 52.623 53.050 0.088 0.000 0.824 145 N CB 2.757 41.284 38.487 0.066 0.000 1.551 145 N HN 0.453 nan 8.380 nan 0.000 0.475 146 V N 2.242 122.208 119.914 0.087 0.000 2.667 146 V HA 0.618 4.739 4.120 0.001 0.000 0.308 146 V C -0.979 175.158 176.094 0.072 0.000 1.048 146 V CA -0.213 62.112 62.300 0.043 0.000 0.928 146 V CB 1.633 33.507 31.823 0.085 0.000 1.004 146 V HN 0.752 nan 8.190 nan 0.000 0.444 147 K N 4.262 124.657 120.400 -0.009 0.000 2.426 147 K HA 0.536 4.857 4.320 0.001 0.000 0.251 147 K C -1.983 174.580 176.600 -0.061 0.000 0.941 147 K CA -0.081 56.221 56.287 0.025 0.000 0.808 147 K CB 2.036 34.525 32.500 -0.018 0.000 1.265 147 K HN 0.727 nan 8.250 nan 0.000 0.432 148 W N 2.871 124.160 121.300 -0.018 0.000 2.391 148 W HA 0.382 5.043 4.660 0.001 0.000 0.312 148 W C -0.497 175.986 176.519 -0.061 0.000 1.003 148 W CA -0.543 56.786 57.345 -0.028 0.000 1.375 148 W CB 1.237 30.694 29.460 -0.005 0.000 1.253 148 W HN 0.228 nan 8.180 nan 0.000 0.416 149 K N 3.786 124.185 120.400 -0.002 0.000 2.349 149 K HA 0.264 4.585 4.320 0.001 0.000 0.289 149 K C -0.369 176.183 176.600 -0.080 0.000 1.064 149 K CA -0.167 56.087 56.287 -0.055 0.000 0.947 149 K CB 0.648 33.074 32.500 -0.124 0.000 1.007 149 K HN 0.179 nan 8.250 nan 0.000 0.478 150 I N 3.571 124.054 120.570 -0.144 0.000 2.390 150 I HA 0.088 4.259 4.170 0.001 0.000 0.283 150 I C -0.404 175.476 176.117 -0.395 0.000 1.016 150 I CA -0.577 60.502 61.300 -0.367 0.000 1.151 150 I CB 0.865 38.628 38.000 -0.396 0.000 1.293 150 I HN 0.727 nan 8.210 nan 0.000 0.458 151 D N 5.613 125.774 120.400 -0.397 0.000 2.708 151 D HA -0.138 4.503 4.640 0.001 0.000 0.236 151 D C 1.276 177.494 176.300 -0.136 0.000 1.146 151 D CA 1.599 55.460 54.000 -0.233 0.000 0.662 151 D CB -0.628 40.087 40.800 -0.143 0.000 1.059 151 D HN 1.084 nan 8.370 nan 0.000 0.428 152 G N -1.849 106.871 108.800 -0.135 0.000 3.206 152 G HA2 -0.375 3.586 3.960 0.001 0.000 0.217 152 G HA3 -0.375 3.586 3.960 0.001 0.000 0.217 152 G C 0.897 175.749 174.900 -0.080 0.000 1.350 152 G CA 0.257 45.303 45.100 -0.090 0.000 0.836 152 G HN 0.649 nan 8.290 nan 0.000 0.548 153 S N 0.859 116.513 115.700 -0.077 0.000 2.687 153 S HA 0.420 4.891 4.470 0.001 0.000 0.248 153 S C 0.387 174.950 174.600 -0.061 0.000 1.390 153 S CA 0.914 59.079 58.200 -0.058 0.000 0.963 153 S CB 0.949 64.119 63.200 -0.049 0.000 0.957 153 S HN 0.826 nan 8.310 nan 0.000 0.584 154 E N -0.269 119.913 120.200 -0.030 0.000 2.299 154 E HA 0.464 4.814 4.350 0.001 0.000 0.265 154 E C -0.952 175.656 176.600 0.013 0.000 0.911 154 E CA -0.813 55.586 56.400 -0.000 0.000 0.789 154 E CB 0.889 30.594 29.700 0.008 0.000 1.246 154 E HN 0.279 nan 8.360 nan 0.000 0.427 155 R N 1.200 121.734 120.500 0.057 0.000 2.750 155 R HA 0.159 4.500 4.340 0.001 0.000 0.281 155 R C -0.027 176.315 176.300 0.070 0.000 0.972 155 R CA -0.330 55.800 56.100 0.050 0.000 0.912 155 R CB 1.838 32.163 30.300 0.043 0.000 1.187 155 R HN 0.773 nan 8.270 nan 0.000 0.464 156 Q N 0.910 120.737 119.800 0.044 0.000 2.620 156 Q HA 0.102 4.442 4.340 0.001 0.000 0.232 156 Q C -0.205 175.810 176.000 0.025 0.000 0.836 156 Q CA 0.389 56.219 55.803 0.045 0.000 0.938 156 Q CB -0.067 28.697 28.738 0.043 0.000 1.242 156 Q HN 0.492 nan 8.270 nan 0.000 0.624 157 N N -0.258 118.452 118.700 0.017 0.000 2.497 157 N HA 0.430 5.171 4.740 0.001 0.000 0.271 157 N C 0.277 175.777 175.510 -0.018 0.000 1.142 157 N CA 1.066 54.120 53.050 0.006 0.000 0.965 157 N CB 0.831 39.325 38.487 0.012 0.000 1.077 157 N HN 0.583 nan 8.380 nan 0.000 0.462 158 G N 1.376 110.154 108.800 -0.036 0.000 2.797 158 G HA2 -0.201 3.760 3.960 0.001 0.000 0.195 158 G HA3 -0.201 3.760 3.960 0.001 0.000 0.195 158 G C -0.335 174.492 174.900 -0.122 0.000 1.026 158 G CA -0.263 44.789 45.100 -0.079 0.000 0.759 158 G HN 0.549 nan 8.290 nan 0.000 0.475 159 V N 3.907 123.756 119.914 -0.108 0.000 2.637 159 V HA 0.539 4.659 4.120 0.001 0.000 0.296 159 V C 0.247 176.310 176.094 -0.050 0.000 1.046 159 V CA 0.052 62.283 62.300 -0.115 0.000 1.066 159 V CB 1.230 33.035 31.823 -0.030 0.000 0.968 159 V HN 0.662 nan 8.190 nan 0.000 0.483 160 L N 3.257 124.443 121.223 -0.061 0.000 2.446 160 L HA 0.632 4.973 4.340 0.001 0.000 0.268 160 L C -0.769 176.057 176.870 -0.074 0.000 0.975 160 L CA -0.921 53.904 54.840 -0.025 0.000 0.848 160 L CB 0.522 42.571 42.059 -0.017 0.000 1.225 160 L HN 0.501 nan 8.230 nan 0.000 0.410 161 N N 1.344 119.972 118.700 -0.121 0.000 2.458 161 N HA 0.741 5.482 4.740 0.001 0.000 0.271 161 N C -0.323 174.862 175.510 -0.541 0.000 1.210 161 N CA -0.483 52.323 53.050 -0.406 0.000 0.978 161 N CB 1.628 39.691 38.487 -0.707 0.000 1.206 161 N HN 0.730 nan 8.380 nan 0.000 0.536 162 S N -0.388 114.881 115.700 -0.718 0.000 2.543 162 S HA 0.436 4.907 4.470 0.001 0.000 0.273 162 S C -2.032 172.363 174.600 -0.342 0.000 1.152 162 S CA -0.774 57.219 58.200 -0.345 0.000 0.910 162 S CB 0.540 63.702 63.200 -0.063 0.000 1.105 162 S HN 0.482 nan 8.310 nan 0.000 0.465 163 W N 2.953 124.338 121.300 0.141 0.000 2.627 163 W HA 0.459 5.120 4.660 0.001 0.000 0.339 163 W C 0.184 176.773 176.519 0.117 0.000 1.058 163 W CA -0.651 56.791 57.345 0.162 0.000 1.223 163 W CB 1.847 31.415 29.460 0.179 0.000 1.389 163 W HN 0.795 nan 8.180 nan 0.000 0.541 164 T N -1.033 113.689 114.554 0.279 0.000 2.902 164 T HA 0.253 4.604 4.350 0.001 0.000 0.283 164 T C -0.157 174.572 174.700 0.048 0.000 1.009 164 T CA -0.787 61.386 62.100 0.121 0.000 1.051 164 T CB 1.822 70.703 68.868 0.021 0.000 0.999 164 T HN 0.129 nan 8.240 nan 0.000 0.474 165 D N 1.576 121.968 120.400 -0.014 0.000 2.400 165 D HA 0.048 4.689 4.640 0.001 0.000 0.238 165 D C 0.483 176.595 176.300 -0.314 0.000 1.157 165 D CA -0.059 53.888 54.000 -0.087 0.000 0.889 165 D CB 0.431 41.207 40.800 -0.040 0.000 1.199 165 D HN 0.753 nan 8.370 nan 0.000 0.436 166 Q N 1.573 121.085 119.800 -0.480 0.000 2.256 166 Q HA -0.092 4.249 4.340 0.001 0.000 0.281 166 Q C -0.420 175.353 176.000 -0.378 0.000 1.162 166 Q CA -0.304 55.064 55.803 -0.724 0.000 0.943 166 Q CB 0.244 28.679 28.738 -0.504 0.000 1.195 166 Q HN 0.212 nan 8.270 nan 0.000 0.403 167 D N 2.769 122.958 120.400 -0.351 0.000 2.570 167 D HA -0.090 4.551 4.640 0.001 0.000 0.243 167 D C 0.206 176.410 176.300 -0.161 0.000 1.171 167 D CA 0.513 54.390 54.000 -0.205 0.000 0.879 167 D CB 0.753 41.449 40.800 -0.173 0.000 1.143 167 D HN 0.612 nan 8.370 nan 0.000 0.511 168 S N 3.372 119.002 115.700 -0.116 0.000 2.595 168 S HA -0.156 4.315 4.470 0.001 0.000 0.235 168 S C 1.499 176.054 174.600 -0.074 0.000 0.974 168 S CA 0.567 58.714 58.200 -0.088 0.000 0.942 168 S CB -0.171 62.991 63.200 -0.064 0.000 0.766 168 S HN 0.749 nan 8.310 nan 0.000 0.536 169 K N 1.840 122.194 120.400 -0.076 0.000 2.287 169 K HA 0.055 4.376 4.320 0.001 0.000 0.199 169 K C 0.086 176.648 176.600 -0.063 0.000 1.061 169 K CA 1.081 57.333 56.287 -0.059 0.000 0.976 169 K CB -0.031 32.439 32.500 -0.050 0.000 0.898 169 K HN 0.410 nan 8.250 nan 0.000 0.492 170 D N 0.079 120.432 120.400 -0.080 0.000 2.740 170 D HA 0.141 4.781 4.640 0.001 0.000 0.301 170 D C -0.628 175.600 176.300 -0.120 0.000 1.408 170 D CA -0.406 53.547 54.000 -0.078 0.000 0.808 170 D CB 0.704 41.475 40.800 -0.048 0.000 1.128 170 D HN 0.087 nan 8.370 nan 0.000 0.465 171 S N -0.719 114.886 115.700 -0.158 0.000 3.295 171 S HA -0.248 4.223 4.470 0.001 0.000 0.353 171 S C 0.876 175.320 174.600 -0.259 0.000 1.155 171 S CA 1.421 59.482 58.200 -0.232 0.000 0.996 171 S CB -2.420 60.618 63.200 -0.269 0.000 0.932 171 S HN 0.859 nan 8.310 nan 0.000 0.556 172 T N -1.627 112.819 114.554 -0.181 0.000 2.824 172 T HA 0.683 5.033 4.350 0.001 0.000 0.277 172 T C -0.029 174.491 174.700 -0.299 0.000 0.975 172 T CA -0.590 61.463 62.100 -0.078 0.000 0.966 172 T CB 0.722 69.567 68.868 -0.038 0.000 1.054 172 T HN 0.144 nan 8.240 nan 0.000 0.533 173 Y N -0.741 119.346 120.300 -0.354 0.000 2.631 173 Y HA 0.692 5.243 4.550 0.001 0.000 0.328 173 Y C 0.572 176.137 175.900 -0.558 0.000 1.118 173 Y CA -0.894 56.921 58.100 -0.475 0.000 1.206 173 Y CB 2.215 40.262 38.460 -0.688 0.000 1.337 173 Y HN 0.856 nan 8.280 nan 0.000 0.515 174 S N 0.904 116.528 115.700 -0.126 0.000 2.550 174 S HA 0.743 5.214 4.470 0.001 0.000 0.270 174 S C -1.387 173.392 174.600 0.298 0.000 1.145 174 S CA -0.906 57.362 58.200 0.114 0.000 0.852 174 S CB 2.228 65.457 63.200 0.048 0.000 1.119 174 S HN 0.599 nan 8.310 nan 0.000 0.465 175 M N 0.675 120.506 119.600 0.384 0.000 2.578 175 M HA 0.853 5.334 4.480 0.001 0.000 0.276 175 M C -1.843 174.534 176.300 0.128 0.000 1.245 175 M CA -0.177 55.214 55.300 0.151 0.000 0.871 175 M CB 2.196 34.919 32.600 0.205 0.000 1.722 175 M HN 0.649 nan 8.290 nan 0.000 0.473 176 S N 0.568 116.257 115.700 -0.018 0.000 2.533 176 S HA 0.869 5.340 4.470 0.001 0.000 0.271 176 S C -1.423 173.164 174.600 -0.022 0.000 1.143 176 S CA -0.792 57.480 58.200 0.120 0.000 0.891 176 S CB 1.516 64.926 63.200 0.349 0.000 1.105 176 S HN 0.852 nan 8.310 nan 0.000 0.468 177 S N 1.688 117.425 115.700 0.061 0.000 2.500 177 S HA 0.834 5.304 4.470 0.001 0.000 0.301 177 S C -0.476 174.124 174.600 -0.001 0.000 1.092 177 S CA -0.870 57.356 58.200 0.044 0.000 1.030 177 S CB 1.639 64.977 63.200 0.230 0.000 1.031 177 S HN 1.040 nan 8.310 nan 0.000 0.483 178 T N 0.287 114.766 114.554 -0.125 0.000 2.786 178 T HA 0.594 4.945 4.350 0.001 0.000 0.283 178 T C -0.607 173.886 174.700 -0.345 0.000 0.992 178 T CA -0.747 61.232 62.100 -0.202 0.000 0.954 178 T CB 0.734 69.514 68.868 -0.147 0.000 0.934 178 T HN 0.355 nan 8.240 nan 0.000 0.440 179 L N 4.700 125.563 121.223 -0.601 0.000 2.313 179 L HA 0.495 4.836 4.340 0.001 0.000 0.282 179 L C 0.553 177.222 176.870 -0.335 0.000 1.092 179 L CA 0.257 54.714 54.840 -0.639 0.000 0.831 179 L CB 0.919 42.358 42.059 -1.035 0.000 1.159 179 L HN 0.982 nan 8.230 nan 0.000 0.442 180 T N 4.394 118.821 114.554 -0.212 0.000 2.801 180 T HA 0.599 4.950 4.350 0.001 0.000 0.306 180 T C -0.127 174.524 174.700 -0.082 0.000 1.020 180 T CA -0.671 61.347 62.100 -0.136 0.000 0.948 180 T CB 0.034 68.841 68.868 -0.102 0.000 0.962 180 T HN 0.428 nan 8.240 nan 0.000 0.465 181 L N 2.108 123.298 121.223 -0.054 0.000 2.332 181 L HA 0.649 4.989 4.340 0.001 0.000 0.269 181 L C 1.112 178.000 176.870 0.029 0.000 1.016 181 L CA -1.282 53.577 54.840 0.030 0.000 0.809 181 L CB 1.708 43.850 42.059 0.138 0.000 1.280 181 L HN 0.589 nan 8.230 nan 0.000 0.447 182 T N -0.874 113.719 114.554 0.064 0.000 2.788 182 T HA 0.055 4.405 4.350 0.001 0.000 0.280 182 T C 0.950 175.714 174.700 0.106 0.000 0.984 182 T CA -0.170 61.964 62.100 0.058 0.000 0.972 182 T CB 0.894 69.793 68.868 0.053 0.000 1.039 182 T HN 0.720 nan 8.240 nan 0.000 0.530 183 K N -0.109 120.347 120.400 0.092 0.000 2.217 183 K HA -0.060 4.261 4.320 0.001 0.000 0.202 183 K C 0.626 177.316 176.600 0.151 0.000 1.051 183 K CA 1.476 57.849 56.287 0.144 0.000 0.952 183 K CB -0.014 32.541 32.500 0.091 0.000 0.736 183 K HN 0.576 nan 8.250 nan 0.000 0.453 184 D N 0.048 120.507 120.400 0.100 0.000 2.350 184 D HA -0.068 4.573 4.640 0.001 0.000 0.213 184 D C 1.388 177.737 176.300 0.083 0.000 1.031 184 D CA 0.332 54.375 54.000 0.071 0.000 0.861 184 D CB 0.389 41.211 40.800 0.037 0.000 0.926 184 D HN 0.280 nan 8.370 nan 0.000 0.520 185 E N 0.053 120.335 120.200 0.136 0.000 2.060 185 E HA -0.149 4.202 4.350 0.001 0.000 0.189 185 E C 1.788 178.564 176.600 0.294 0.000 0.974 185 E CA 0.553 57.059 56.400 0.177 0.000 0.808 185 E CB -0.328 29.486 29.700 0.190 0.000 0.768 185 E HN 0.198 nan 8.360 nan 0.000 0.453 186 Y N 1.686 122.102 120.300 0.195 0.000 2.070 186 Y HA -0.143 4.408 4.550 0.001 0.000 0.280 186 Y C 1.501 177.548 175.900 0.246 0.000 1.148 186 Y CA 2.270 60.520 58.100 0.251 0.000 1.125 186 Y CB -0.239 38.266 38.460 0.075 0.000 0.975 186 Y HN 0.102 nan 8.280 nan 0.000 0.492 187 E N 0.129 120.317 120.200 -0.020 0.000 2.512 187 E HA -0.081 4.270 4.350 0.001 0.000 0.195 187 E C 1.102 177.661 176.600 -0.069 0.000 1.083 187 E CA 0.250 56.587 56.400 -0.104 0.000 0.873 187 E CB -0.124 29.564 29.700 -0.021 0.000 0.897 187 E HN 0.577 nan 8.360 nan 0.000 0.514 188 R N -0.225 120.232 120.500 -0.072 0.000 2.507 188 R HA 0.197 4.538 4.340 0.001 0.000 0.298 188 R C 0.095 176.158 176.300 -0.395 0.000 0.999 188 R CA -0.143 55.837 56.100 -0.201 0.000 1.082 188 R CB 0.238 30.399 30.300 -0.232 0.000 1.246 188 R HN 0.008 nan 8.270 nan 0.000 0.553 189 H N -0.633 118.433 119.070 -0.008 0.000 2.960 189 H HA 0.270 4.827 4.556 0.001 0.000 0.338 189 H C -0.712 174.620 175.328 0.006 0.000 1.261 189 H CA -0.793 55.230 56.048 -0.042 0.000 1.136 189 H CB 2.256 31.951 29.762 -0.112 0.000 1.875 189 H HN 0.105 nan 8.280 nan 0.000 0.550 190 N N -0.760 118.011 118.700 0.119 0.000 3.233 190 N HA -0.036 4.705 4.740 0.001 0.000 0.244 190 N C -0.612 174.962 175.510 0.108 0.000 1.007 190 N CA 0.293 53.419 53.050 0.127 0.000 1.103 190 N CB 0.352 38.872 38.487 0.054 0.000 1.573 190 N HN 0.387 nan 8.380 nan 0.000 0.694 191 S N -0.139 115.506 115.700 -0.093 0.000 2.499 191 S HA 0.341 4.812 4.470 0.001 0.000 0.275 191 S C -1.244 173.120 174.600 -0.394 0.000 1.257 191 S CA -0.392 57.723 58.200 -0.143 0.000 1.050 191 S CB 0.334 63.455 63.200 -0.132 0.000 0.937 191 S HN 0.323 nan 8.310 nan 0.000 0.490 192 Y N 0.987 121.071 120.300 -0.360 0.000 2.326 192 Y HA 0.584 5.135 4.550 0.001 0.000 0.329 192 Y C 0.438 176.024 175.900 -0.523 0.000 0.973 192 Y CA -0.490 57.360 58.100 -0.417 0.000 1.162 192 Y CB 2.392 40.448 38.460 -0.673 0.000 1.147 192 Y HN 0.848 nan 8.280 nan 0.000 0.456 193 T N 2.777 117.188 114.554 -0.237 0.000 2.952 193 T HA 0.433 4.783 4.350 0.001 0.000 0.305 193 T C -1.271 173.087 174.700 -0.570 0.000 1.064 193 T CA -0.546 61.345 62.100 -0.347 0.000 1.008 193 T CB 0.603 69.319 68.868 -0.254 0.000 1.078 193 T HN 0.819 nan 8.240 nan 0.000 0.459 194 c N 4.579 122.711 118.600 -0.780 0.000 2.341 194 c HA 0.852 5.423 4.570 0.001 0.000 0.338 194 c C -0.246 173.469 174.090 -0.625 0.000 1.257 194 c CA -0.169 55.439 56.329 -1.202 0.000 1.883 194 c CB -0.205 41.622 42.510 -1.137 0.000 2.334 194 c HN 1.066 nan 8.230 nan 0.000 0.524 195 E N 3.163 123.042 120.200 -0.535 0.000 2.308 195 E HA 0.665 5.016 4.350 0.001 0.000 0.275 195 E C -1.423 175.056 176.600 -0.203 0.000 0.890 195 E CA -0.463 55.764 56.400 -0.289 0.000 0.754 195 E CB 2.028 31.593 29.700 -0.226 0.000 1.207 195 E HN 1.032 nan 8.360 nan 0.000 0.426 196 A N 2.555 125.289 122.820 -0.143 0.000 2.385 196 A HA 0.451 4.772 4.320 0.001 0.000 0.290 196 A C -0.610 176.932 177.584 -0.069 0.000 1.094 196 A CA -0.628 51.346 52.037 -0.104 0.000 0.729 196 A CB 1.301 20.223 19.000 -0.131 0.000 1.194 196 A HN 0.510 nan 8.150 nan 0.000 0.442 197 T N 0.452 114.982 114.554 -0.040 0.000 2.733 197 T HA 0.508 4.859 4.350 0.001 0.000 0.294 197 T C -0.170 174.536 174.700 0.011 0.000 0.956 197 T CA -0.351 61.735 62.100 -0.022 0.000 0.987 197 T CB 0.215 69.068 68.868 -0.026 0.000 0.920 197 T HN 0.733 nan 8.240 nan 0.000 0.470 198 H N 3.019 122.030 119.070 -0.098 0.000 2.573 198 H HA 0.365 4.922 4.556 0.001 0.000 0.351 198 H C 1.072 176.364 175.328 -0.060 0.000 1.163 198 H CA -0.900 55.087 56.048 -0.103 0.000 1.205 198 H CB 1.823 31.495 29.762 -0.150 0.000 1.605 198 H HN 0.761 nan 8.280 nan 0.000 0.525 199 K N 1.134 121.103 120.400 -0.718 0.000 2.207 199 K HA -0.207 4.114 4.320 0.001 0.000 0.208 199 K C 1.546 177.920 176.600 -0.376 0.000 1.046 199 K CA 2.473 58.450 56.287 -0.517 0.000 0.929 199 K CB -0.152 32.027 32.500 -0.536 0.000 0.720 199 K HN 0.769 nan 8.250 nan 0.000 0.463 200 T N -2.183 112.140 114.554 -0.385 0.000 2.857 200 T HA 0.003 4.354 4.350 0.001 0.000 0.266 200 T C 1.022 175.704 174.700 -0.029 0.000 1.048 200 T CA 0.560 62.606 62.100 -0.089 0.000 1.139 200 T CB 0.081 69.006 68.868 0.094 0.000 0.874 200 T HN -0.038 nan 8.240 nan 0.000 0.455 201 S N 0.653 116.342 115.700 -0.018 0.000 2.503 201 S HA 0.450 4.921 4.470 0.001 0.000 0.301 201 S C 0.917 175.500 174.600 -0.030 0.000 1.087 201 S CA -0.765 57.428 58.200 -0.012 0.000 1.042 201 S CB 1.871 65.074 63.200 0.004 0.000 1.043 201 S HN 0.255 nan 8.310 nan 0.000 0.489 202 T N 2.382 116.919 114.554 -0.028 0.000 2.777 202 T HA -0.030 4.320 4.350 0.001 0.000 0.266 202 T C 0.878 175.560 174.700 -0.029 0.000 1.040 202 T CA 0.989 63.070 62.100 -0.031 0.000 1.141 202 T CB -0.096 68.756 68.868 -0.026 0.000 0.868 202 T HN 0.686 nan 8.240 nan 0.000 0.444 203 S N 2.673 118.358 115.700 -0.025 0.000 2.565 203 S HA 0.363 4.834 4.470 0.001 0.000 0.276 203 S C -2.516 172.066 174.600 -0.031 0.000 1.326 203 S CA -1.330 56.853 58.200 -0.027 0.000 1.045 203 S CB 0.590 63.776 63.200 -0.024 0.000 0.918 203 S HN 0.154 nan 8.310 nan 0.000 0.505 204 P HA 0.253 nan 4.420 nan 0.000 0.271 204 P C -0.333 176.935 177.300 -0.053 0.000 1.218 204 P CA -0.429 62.642 63.100 -0.048 0.000 0.780 204 P CB 0.411 32.075 31.700 -0.061 0.000 0.901 205 I N 2.908 123.443 120.570 -0.058 0.000 2.781 205 I HA 0.097 4.267 4.170 0.001 0.000 0.303 205 I C -0.011 176.054 176.117 -0.087 0.000 1.161 205 I CA -0.632 60.634 61.300 -0.058 0.000 1.341 205 I CB -0.295 37.680 38.000 -0.041 0.000 1.585 205 I HN -0.004 nan 8.210 nan 0.000 0.567 206 V N 4.561 124.415 119.914 -0.100 0.000 3.061 206 V HA -0.037 4.083 4.120 0.001 0.000 0.306 206 V C 0.231 176.250 176.094 -0.125 0.000 1.118 206 V CA 0.806 63.026 62.300 -0.134 0.000 1.231 206 V CB 1.087 32.835 31.823 -0.124 0.000 0.956 206 V HN 0.623 nan 8.190 nan 0.000 0.499 207 K N 1.655 121.959 120.400 -0.161 0.000 2.533 207 K HA 0.748 5.068 4.320 0.001 0.000 0.272 207 K C -1.523 174.991 176.600 -0.143 0.000 0.985 207 K CA -0.423 55.791 56.287 -0.122 0.000 0.876 207 K CB 2.394 34.833 32.500 -0.101 0.000 1.452 207 K HN 0.738 nan 8.250 nan 0.000 0.439 208 S N 0.413 116.068 115.700 -0.076 0.000 2.567 208 S HA 0.663 5.134 4.470 0.001 0.000 0.270 208 S C -1.825 172.806 174.600 0.051 0.000 1.152 208 S CA -0.969 57.166 58.200 -0.108 0.000 0.835 208 S CB 0.721 63.840 63.200 -0.135 0.000 1.115 208 S HN 0.515 nan 8.310 nan 0.000 0.459 209 F N -0.191 119.801 119.950 0.070 0.000 2.599 209 F HA 0.786 5.313 4.527 0.001 0.000 0.311 209 F C -0.814 175.072 175.800 0.144 0.000 1.076 209 F CA -1.031 57.019 58.000 0.082 0.000 0.937 209 F CB 1.245 40.292 39.000 0.078 0.000 1.282 209 F HN 0.555 nan 8.300 nan 0.000 0.460 210 N N 1.654 120.541 118.700 0.312 0.000 2.417 210 N HA 0.342 5.083 4.740 0.001 0.000 0.274 210 N C -0.379 175.331 175.510 0.332 0.000 0.987 210 N CA -0.725 52.457 53.050 0.219 0.000 0.912 210 N CB 1.390 39.950 38.487 0.122 0.000 1.177 210 N HN 0.811 nan 8.380 nan 0.000 0.490 211 R N 0.000 120.723 120.500 0.371 0.000 2.786 211 R HA 0.000 4.341 4.340 0.001 0.000 0.208 211 R CA 0.000 56.282 56.100 0.304 0.000 0.921 211 R CB 0.000 30.404 30.300 0.173 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535