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 3d29_1_V DATA FIRST_RESID 1 DATA SEQUENCE TTIVGVKFNP GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QXGHIGAYLI DATA SEQUENCE VAGVDTGSHL FSIHAHGSTD VGYYLSLGSG SLAAMAVLES HWKQDLTKEE DATA SEQUENCE AIKLASDAIQ AGIWNDLGSG SNVDVCVMEI GKDAEYLXRN YLTPNVREEK DATA SEQUENCE QKSYKFPRGT TAVLKESIVN ICD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.690 174.700 -0.016 0.000 1.109 1 T CA 0.000 62.093 62.100 -0.013 0.000 1.349 1 T CB 0.000 68.868 68.868 0.000 0.000 0.612 2 T N 4.136 118.682 114.554 -0.014 0.000 2.906 2 T HA 0.630 4.980 4.350 0.000 0.000 0.302 2 T C -0.549 174.155 174.700 0.007 0.000 1.002 2 T CA -0.689 61.407 62.100 -0.007 0.000 0.988 2 T CB 0.392 69.250 68.868 -0.018 0.000 0.972 2 T HN 0.599 nan 8.240 nan 0.000 0.447 3 I N 2.225 122.806 120.570 0.020 0.000 2.689 3 I HA 0.942 5.112 4.170 0.000 0.000 0.299 3 I C -0.436 175.709 176.117 0.048 0.000 1.059 3 I CA -1.999 59.322 61.300 0.035 0.000 1.055 3 I CB 0.940 38.965 38.000 0.042 0.000 1.243 3 I HN 0.427 nan 8.210 nan 0.000 0.425 4 V N 0.856 120.806 119.914 0.061 0.000 3.181 4 V HA 1.088 5.208 4.120 0.000 0.000 0.308 4 V C -0.284 175.863 176.094 0.088 0.000 1.214 4 V CA -0.354 61.994 62.300 0.079 0.000 1.053 4 V CB 1.433 33.313 31.823 0.094 0.000 1.069 4 V HN 1.349 nan 8.190 nan 0.000 0.441 5 G N -0.135 108.727 108.800 0.102 0.000 2.682 5 G HA2 0.693 4.653 3.960 0.000 0.000 0.300 5 G HA3 0.693 4.653 3.960 0.000 0.000 0.300 5 G C -1.727 173.264 174.900 0.152 0.000 1.391 5 G CA -0.734 44.429 45.100 0.105 0.000 0.990 5 G HN 1.270 nan 8.290 nan 0.000 0.501 6 V N 2.457 122.482 119.914 0.185 0.000 2.655 6 V HA 0.397 4.517 4.120 0.000 0.000 0.301 6 V C -0.541 175.744 176.094 0.318 0.000 1.082 6 V CA -1.193 61.278 62.300 0.286 0.000 0.899 6 V CB 1.968 33.975 31.823 0.306 0.000 1.014 6 V HN 0.695 nan 8.190 nan 0.000 0.429 7 K N 4.198 124.815 120.400 0.361 0.000 2.144 7 K HA 0.668 4.988 4.320 0.000 0.000 0.270 7 K C -0.677 176.155 176.600 0.387 0.000 1.005 7 K CA -0.102 56.355 56.287 0.284 0.000 0.932 7 K CB 1.766 34.446 32.500 0.300 0.000 1.021 7 K HN 0.626 nan 8.250 nan 0.000 0.462 8 F N -1.176 118.863 119.950 0.147 0.000 2.664 8 F HA 0.293 4.820 4.527 0.000 0.000 0.329 8 F C 0.291 176.123 175.800 0.053 0.000 1.090 8 F CA -1.609 56.441 58.000 0.083 0.000 0.978 8 F CB -0.003 39.019 39.000 0.037 0.000 1.378 8 F HN 0.441 nan 8.300 nan 0.000 0.495 9 N N -0.385 118.419 118.700 0.174 0.000 2.695 9 N HA -0.015 4.725 4.740 0.000 0.000 0.315 9 N C -2.535 172.916 175.510 -0.098 0.000 1.166 9 N CA -0.783 52.292 53.050 0.041 0.000 1.166 9 N CB -1.415 37.132 38.487 0.099 0.000 1.407 9 N HN 0.411 nan 8.380 nan 0.000 0.529 10 P HA 0.054 nan 4.420 nan 0.000 0.233 10 P C 0.520 177.874 177.300 0.089 0.000 1.576 10 P CA 0.335 63.482 63.100 0.078 0.000 0.962 10 P CB -0.213 31.527 31.700 0.067 0.000 1.859 11 G N -0.861 107.138 108.800 -1.335 0.000 3.262 11 G HA2 0.625 4.585 3.960 0.000 0.000 0.229 11 G HA3 0.625 4.585 3.960 0.000 0.000 0.229 11 G C -1.321 173.028 174.900 -0.918 0.000 1.280 11 G CA -0.443 44.032 45.100 -1.042 0.000 0.951 11 G HN 0.188 nan 8.290 nan 0.000 0.589 12 V N -1.202 118.552 119.914 -0.266 0.000 3.012 12 V HA 0.743 4.863 4.120 0.000 0.000 0.307 12 V C -1.363 174.881 176.094 0.250 0.000 1.166 12 V CA -0.673 61.648 62.300 0.036 0.000 0.974 12 V CB 1.876 33.684 31.823 -0.025 0.000 1.040 12 V HN 1.128 nan 8.190 nan 0.000 0.428 13 V N 7.334 127.402 119.914 0.257 0.000 2.789 13 V HA 0.776 4.896 4.120 0.000 0.000 0.311 13 V C -0.826 175.331 176.094 0.104 0.000 1.073 13 V CA -0.372 62.020 62.300 0.154 0.000 0.921 13 V CB 1.904 33.790 31.823 0.105 0.000 1.009 13 V HN 1.035 nan 8.190 nan 0.000 0.426 14 I N 3.780 124.386 120.570 0.060 0.000 2.785 14 I HA 1.053 5.223 4.170 0.000 0.000 0.302 14 I C -0.434 175.709 176.117 0.043 0.000 1.069 14 I CA -0.747 60.594 61.300 0.068 0.000 1.045 14 I CB 2.045 40.100 38.000 0.092 0.000 1.236 14 I HN 0.894 nan 8.210 nan 0.000 0.429 15 A N 3.132 125.983 122.820 0.053 0.000 2.569 15 A HA 1.035 5.355 4.320 0.000 0.000 0.290 15 A C -1.155 176.456 177.584 0.046 0.000 1.136 15 A CA -0.274 51.788 52.037 0.042 0.000 0.710 15 A CB 1.769 20.792 19.000 0.039 0.000 1.303 15 A HN 1.668 nan 8.150 nan 0.000 0.413 16 A N 0.418 123.260 122.820 0.037 0.000 2.608 16 A HA 0.667 4.987 4.320 0.000 0.000 0.292 16 A C -1.096 176.490 177.584 0.004 0.000 1.066 16 A CA -0.056 51.995 52.037 0.023 0.000 0.676 16 A CB 0.832 19.847 19.000 0.026 0.000 1.277 16 A HN 1.180 nan 8.150 nan 0.000 0.413 17 D N -0.448 119.943 120.400 -0.016 0.000 2.478 17 D HA 0.407 5.047 4.640 0.000 0.000 0.269 17 D C 0.617 176.903 176.300 -0.024 0.000 1.232 17 D CA 0.579 54.552 54.000 -0.044 0.000 1.059 17 D CB 0.976 41.732 40.800 -0.073 0.000 1.104 17 D HN 0.773 nan 8.370 nan 0.000 0.566 18 T N -3.739 110.795 114.554 -0.034 0.000 3.288 18 T HA 0.190 4.540 4.350 0.000 0.000 0.293 18 T C 0.541 175.234 174.700 -0.010 0.000 1.008 18 T CA -0.716 61.377 62.100 -0.011 0.000 0.929 18 T CB 0.004 68.868 68.868 -0.007 0.000 1.152 18 T HN 0.445 nan 8.240 nan 0.000 0.517 19 R N 1.083 121.571 120.500 -0.019 0.000 2.349 19 R HA 0.635 4.975 4.340 0.000 0.000 0.299 19 R C -0.840 175.461 176.300 0.001 0.000 1.027 19 R CA -0.283 55.810 56.100 -0.012 0.000 0.958 19 R CB 1.062 31.348 30.300 -0.025 0.000 1.047 19 R HN 0.203 nan 8.270 nan 0.000 0.468 20 S N 1.936 117.641 115.700 0.008 0.000 2.500 20 S HA 0.562 5.032 4.470 0.000 0.000 0.301 20 S C -1.065 173.542 174.600 0.011 0.000 1.092 20 S CA -0.491 57.718 58.200 0.015 0.000 1.030 20 S CB 1.480 64.693 63.200 0.021 0.000 1.031 20 S HN 0.734 nan 8.310 nan 0.000 0.483 21 T N 1.603 116.165 114.554 0.012 0.000 2.896 21 T HA 0.649 4.999 4.350 0.000 0.000 0.297 21 T C -1.570 173.138 174.700 0.012 0.000 1.108 21 T CA -0.944 61.163 62.100 0.011 0.000 1.004 21 T CB 1.593 70.466 68.868 0.008 0.000 1.159 21 T HN 0.596 nan 8.240 nan 0.000 0.499 22 Q N 1.318 121.124 119.800 0.011 0.000 2.533 22 Q HA 0.544 4.884 4.340 0.000 0.000 0.251 22 Q C 0.674 176.680 176.000 0.010 0.000 0.966 22 Q CA -0.766 55.044 55.803 0.011 0.000 0.714 22 Q CB 1.380 30.124 28.738 0.010 0.000 1.284 22 Q HN 1.389 nan 8.270 nan 0.000 0.478 23 G N 3.859 112.666 108.800 0.010 0.000 2.556 23 G HA2 -0.288 3.672 3.960 0.000 0.000 0.283 23 G HA3 -0.288 3.672 3.960 0.000 0.000 0.283 23 G C -1.691 173.215 174.900 0.009 0.000 1.177 23 G CA 0.108 45.214 45.100 0.010 0.000 0.978 23 G HN 0.573 nan 8.290 nan 0.000 0.554 24 P HA 0.391 nan 4.420 nan 0.000 0.262 24 P C 0.065 177.371 177.300 0.009 0.000 1.304 24 P CA 0.143 63.249 63.100 0.010 0.000 0.859 24 P CB 0.216 31.922 31.700 0.010 0.000 1.310 25 I N 0.404 120.979 120.570 0.009 0.000 2.359 25 I HA 0.091 4.261 4.170 0.000 0.000 0.294 25 I C 0.351 176.473 176.117 0.009 0.000 0.987 25 I CA -0.962 60.343 61.300 0.008 0.000 1.225 25 I CB 1.845 39.850 38.000 0.008 0.000 1.366 25 I HN -0.326 nan 8.210 nan 0.000 0.466 26 V N 6.755 126.674 119.914 0.008 0.000 2.446 26 V HA 0.166 4.286 4.120 0.000 0.000 0.276 26 V C 1.206 177.306 176.094 0.009 0.000 1.030 26 V CA 0.311 62.616 62.300 0.008 0.000 1.033 26 V CB 0.423 32.250 31.823 0.007 0.000 0.993 26 V HN 1.004 nan 8.190 nan 0.000 0.477 27 A N 3.876 126.702 122.820 0.010 0.000 1.898 27 A HA 0.052 4.372 4.320 0.000 0.000 0.214 27 A C 0.930 178.522 177.584 0.014 0.000 1.183 27 A CA 0.967 53.011 52.037 0.012 0.000 0.622 27 A CB 0.038 19.046 19.000 0.014 0.000 0.824 27 A HN 0.737 nan 8.150 nan 0.000 0.444 28 D N -1.596 118.812 120.400 0.014 0.000 2.855 28 D HA 0.331 4.971 4.640 0.000 0.000 0.241 28 D C -0.020 176.287 176.300 0.012 0.000 1.277 28 D CA -0.397 53.612 54.000 0.016 0.000 0.918 28 D CB 1.293 42.106 40.800 0.022 0.000 1.462 28 D HN 0.075 nan 8.370 nan 0.000 0.559 29 K N 1.762 122.168 120.400 0.010 0.000 2.459 29 K HA 0.112 4.432 4.320 0.000 0.000 0.193 29 K C 0.579 177.181 176.600 0.002 0.000 1.030 29 K CA 0.193 56.482 56.287 0.004 0.000 1.026 29 K CB 0.349 32.852 32.500 0.006 0.000 0.809 29 K HN 0.281 nan 8.250 nan 0.000 0.504 30 N N 1.100 119.807 118.700 0.011 0.000 2.666 30 N HA 0.061 4.801 4.740 0.000 0.000 0.253 30 N C -0.838 174.689 175.510 0.028 0.000 1.621 30 N CA -0.452 52.606 53.050 0.014 0.000 0.785 30 N CB 0.440 38.935 38.487 0.014 0.000 1.332 30 N HN 0.140 nan 8.380 nan 0.000 0.514 31 C N -0.131 119.187 119.300 0.031 0.000 2.403 31 C HA 0.897 5.357 4.460 0.000 0.000 0.361 31 C C 0.988 176.010 174.990 0.053 0.000 1.274 31 C CA -0.673 58.372 59.018 0.046 0.000 2.433 31 C CB 0.417 28.185 27.740 0.047 0.000 2.323 31 C HN 0.474 nan 8.230 nan 0.000 0.614 32 A N 1.184 124.046 122.820 0.071 0.000 2.253 32 A HA 0.517 4.837 4.320 0.000 0.000 0.316 32 A C 0.630 178.202 177.584 -0.020 0.000 1.327 32 A CA -0.587 51.493 52.037 0.072 0.000 0.917 32 A CB 0.116 19.198 19.000 0.138 0.000 1.162 32 A HN 0.946 nan 8.150 nan 0.000 0.535 33 K N 1.626 121.993 120.400 -0.056 0.000 2.417 33 K HA 0.161 4.481 4.320 0.000 0.000 0.196 33 K C -0.661 175.698 176.600 -0.401 0.000 1.023 33 K CA 0.050 56.241 56.287 -0.160 0.000 1.122 33 K CB 0.028 32.513 32.500 -0.024 0.000 0.850 33 K HN 0.448 nan 8.250 nan 0.000 0.521 34 L N 2.219 123.256 121.223 -0.310 0.000 2.265 34 L HA 0.213 4.553 4.340 0.000 0.000 0.289 34 L C -0.340 176.330 176.870 -0.333 0.000 1.033 34 L CA -0.311 54.421 54.840 -0.179 0.000 0.814 34 L CB 0.587 42.746 42.059 0.166 0.000 1.203 34 L HN 0.114 nan 8.230 nan 0.000 0.423 35 H N 3.049 122.141 119.070 0.037 0.000 2.524 35 H HA 0.428 4.984 4.556 0.000 0.000 0.353 35 H C -0.459 174.571 175.328 -0.496 0.000 1.136 35 H CA -0.775 55.163 56.048 -0.184 0.000 1.193 35 H CB 2.050 31.728 29.762 -0.139 0.000 1.558 35 H HN 0.423 nan 8.280 nan 0.000 0.515 36 R N 2.849 122.880 120.500 -0.782 0.000 2.207 36 R HA 0.252 4.592 4.340 0.000 0.000 0.334 36 R C 0.334 176.263 176.300 -0.619 0.000 1.013 36 R CA -0.247 55.065 56.100 -1.313 0.000 0.858 36 R CB 0.261 29.621 30.300 -1.567 0.000 1.094 36 R HN 0.640 nan 8.270 nan 0.000 0.457 37 I N 1.844 122.131 120.570 -0.470 0.000 2.703 37 I HA -0.047 4.124 4.170 0.000 0.000 0.259 37 I C 0.408 176.395 176.117 -0.216 0.000 1.151 37 I CA 0.556 61.704 61.300 -0.254 0.000 1.470 37 I CB 0.238 38.147 38.000 -0.153 0.000 1.112 37 I HN 0.662 nan 8.210 nan 0.000 0.437 38 S N -1.736 113.818 115.700 -0.243 0.000 2.615 38 S HA 0.373 4.843 4.470 0.000 0.000 0.269 38 S C -2.391 172.135 174.600 -0.123 0.000 1.161 38 S CA -1.083 57.037 58.200 -0.133 0.000 0.817 38 S CB 1.391 64.565 63.200 -0.044 0.000 1.131 38 S HN -0.310 nan 8.310 nan 0.000 0.467 39 P HA -0.096 nan 4.420 nan 0.000 0.218 39 P C 0.330 177.807 177.300 0.294 0.000 1.154 39 P CA 1.637 64.811 63.100 0.123 0.000 0.872 39 P CB -0.016 31.747 31.700 0.107 0.000 0.790 40 K N -1.780 118.751 120.400 0.219 0.000 2.564 40 K HA 0.222 4.542 4.320 0.000 0.000 0.205 40 K C -0.380 176.396 176.600 0.294 0.000 1.053 40 K CA -0.134 56.328 56.287 0.293 0.000 1.072 40 K CB 0.839 33.449 32.500 0.182 0.000 0.822 40 K HN 0.036 nan 8.250 nan 0.000 0.497 41 I N 1.078 121.780 120.570 0.221 0.000 2.448 41 I HA 0.287 4.457 4.170 0.000 0.000 0.281 41 I C -1.025 175.122 176.117 0.051 0.000 1.027 41 I CA -0.615 60.778 61.300 0.155 0.000 1.111 41 I CB 0.468 38.495 38.000 0.045 0.000 1.236 41 I HN 0.041 nan 8.210 nan 0.000 0.452 42 W N 5.394 126.709 121.300 0.023 0.000 2.639 42 W HA 0.625 5.285 4.660 0.000 0.000 0.347 42 W C -0.188 176.348 176.519 0.029 0.000 1.067 42 W CA -0.509 56.840 57.345 0.007 0.000 1.218 42 W CB 1.646 31.098 29.460 -0.014 0.000 1.393 42 W HN 0.420 nan 8.180 nan 0.000 0.557 43 C N 2.507 121.926 119.300 0.198 0.000 2.482 43 C HA 0.878 5.338 4.460 0.000 0.000 0.317 43 C C -0.267 174.818 174.990 0.158 0.000 1.197 43 C CA -0.526 58.591 59.018 0.164 0.000 1.432 43 C CB -0.406 27.408 27.740 0.123 0.000 2.062 43 C HN 0.722 nan 8.230 nan 0.000 0.471 44 A N 4.000 126.899 122.820 0.132 0.000 2.260 44 A HA 0.775 5.095 4.320 0.000 0.000 0.314 44 A C 0.232 177.885 177.584 0.114 0.000 1.257 44 A CA 0.035 52.124 52.037 0.085 0.000 0.871 44 A CB 0.492 19.541 19.000 0.080 0.000 1.166 44 A HN 1.440 nan 8.150 nan 0.000 0.522 45 G N 0.727 109.606 108.800 0.132 0.000 2.415 45 G HA2 0.716 4.676 3.960 0.000 0.000 0.327 45 G HA3 0.716 4.676 3.960 0.000 0.000 0.327 45 G C -0.375 174.604 174.900 0.133 0.000 1.182 45 G CA 0.173 45.378 45.100 0.175 0.000 0.924 45 G HN 1.385 nan 8.290 nan 0.000 0.470 46 A N 0.557 123.454 122.820 0.128 0.000 2.479 46 A HA 1.056 5.376 4.320 0.000 0.000 0.296 46 A C 0.597 178.286 177.584 0.175 0.000 1.121 46 A CA 0.322 52.423 52.037 0.108 0.000 0.743 46 A CB 1.398 20.431 19.000 0.055 0.000 1.323 46 A HN 2.582 nan 8.150 nan 0.000 0.415 47 G N -0.663 108.214 108.800 0.129 0.000 2.516 47 G HA2 0.046 4.006 3.960 0.000 0.000 0.220 47 G HA3 0.046 4.006 3.960 0.000 0.000 0.220 47 G C -0.033 174.939 174.900 0.121 0.000 1.165 47 G CA -0.070 45.146 45.100 0.193 0.000 1.013 47 G HN 1.463 nan 8.290 nan 0.000 0.590 48 T N 2.377 117.001 114.554 0.117 0.000 2.743 48 T HA 0.513 4.863 4.350 0.000 0.000 0.290 48 T C 1.770 176.495 174.700 0.041 0.000 0.908 48 T CA 1.137 63.274 62.100 0.061 0.000 1.092 48 T CB 0.811 69.703 68.868 0.041 0.000 0.882 48 T HN 1.667 nan 8.240 nan 0.000 0.531 49 A N 4.583 127.428 122.820 0.042 0.000 1.893 49 A HA -0.240 4.080 4.320 0.000 0.000 0.222 49 A C 2.598 180.188 177.584 0.010 0.000 1.309 49 A CA 2.424 54.485 52.037 0.040 0.000 0.681 49 A CB -1.336 17.687 19.000 0.038 0.000 0.842 49 A HN 0.930 nan 8.150 nan 0.000 0.468 50 A N -1.166 121.651 122.820 -0.005 0.000 1.978 50 A HA -0.214 4.106 4.320 0.000 0.000 0.220 50 A C 1.786 179.335 177.584 -0.059 0.000 1.170 50 A CA 2.164 54.183 52.037 -0.031 0.000 0.636 50 A CB -0.676 18.308 19.000 -0.027 0.000 0.810 50 A HN 0.561 nan 8.150 nan 0.000 0.448 51 D N -0.547 119.822 120.400 -0.051 0.000 2.097 51 D HA -0.111 4.529 4.640 0.000 0.000 0.197 51 D C 2.438 178.680 176.300 -0.096 0.000 0.984 51 D CA 2.160 56.114 54.000 -0.077 0.000 0.826 51 D CB -0.640 40.120 40.800 -0.066 0.000 0.973 51 D HN 0.624 nan 8.370 nan 0.000 0.460 52 T N -0.937 113.576 114.554 -0.067 0.000 2.746 52 T HA -0.181 4.169 4.350 0.000 0.000 0.267 52 T C 1.889 176.443 174.700 -0.242 0.000 1.039 52 T CA 1.482 63.529 62.100 -0.088 0.000 1.142 52 T CB -0.197 68.689 68.868 0.029 0.000 0.866 52 T HN -0.052 nan 8.240 nan 0.000 0.444 53 E N 2.177 122.230 120.200 -0.246 0.000 2.031 53 E HA 0.023 4.373 4.350 0.000 0.000 0.193 53 E C 2.427 178.866 176.600 -0.267 0.000 0.994 53 E CA 1.592 57.784 56.400 -0.348 0.000 0.800 53 E CB -0.992 28.603 29.700 -0.176 0.000 0.752 53 E HN 0.596 nan 8.360 nan 0.000 0.447 54 A N 0.178 122.889 122.820 -0.182 0.000 1.883 54 A HA -0.163 4.157 4.320 0.000 0.000 0.217 54 A C 2.576 180.042 177.584 -0.197 0.000 1.186 54 A CA 1.768 53.707 52.037 -0.162 0.000 0.624 54 A CB -1.067 17.856 19.000 -0.128 0.000 0.822 54 A HN 0.258 nan 8.150 nan 0.000 0.444 55 V N -0.690 119.101 119.914 -0.204 0.000 2.515 55 V HA -0.171 3.949 4.120 0.000 0.000 0.250 55 V C 2.652 178.604 176.094 -0.237 0.000 1.058 55 V CA 2.649 64.803 62.300 -0.244 0.000 1.064 55 V CB -0.614 31.104 31.823 -0.176 0.000 0.675 55 V HN 0.634 nan 8.190 nan 0.000 0.461 56 T N -0.646 113.764 114.554 -0.240 0.000 2.821 56 T HA -0.186 4.164 4.350 0.000 0.000 0.267 56 T C 1.800 176.369 174.700 -0.219 0.000 1.046 56 T CA 1.723 63.679 62.100 -0.240 0.000 1.139 56 T CB -0.083 68.560 68.868 -0.375 0.000 0.871 56 T HN 0.604 nan 8.240 nan 0.000 0.454 57 Q N 0.042 119.711 119.800 -0.219 0.000 2.083 57 Q HA 0.010 4.350 4.340 0.000 0.000 0.198 57 Q C 2.335 178.240 176.000 -0.157 0.000 0.969 57 Q CA 0.887 56.586 55.803 -0.174 0.000 0.838 57 Q CB -0.296 28.352 28.738 -0.150 0.000 0.900 57 Q HN 0.336 nan 8.270 nan 0.000 0.436 58 L N 0.812 121.928 121.223 -0.180 0.000 1.989 58 L HA -0.204 4.136 4.340 0.000 0.000 0.211 58 L C 1.981 178.747 176.870 -0.173 0.000 1.071 58 L CA 1.712 56.444 54.840 -0.181 0.000 0.749 58 L CB -0.437 41.469 42.059 -0.255 0.000 0.890 58 L HN 0.107 nan 8.230 nan 0.000 0.431 59 I N 0.260 120.711 120.570 -0.198 0.000 2.315 59 I HA -0.131 4.039 4.170 0.000 0.000 0.248 59 I C 2.510 178.550 176.117 -0.128 0.000 1.117 59 I CA 1.450 62.653 61.300 -0.161 0.000 1.404 59 I CB -1.376 36.529 38.000 -0.158 0.000 1.071 59 I HN 0.360 nan 8.210 nan 0.000 0.419 60 G N -1.023 107.696 108.800 -0.135 0.000 2.440 60 G HA2 -0.308 3.652 3.960 0.000 0.000 0.218 60 G HA3 -0.308 3.652 3.960 0.000 0.000 0.218 60 G C 1.833 176.675 174.900 -0.095 0.000 1.154 60 G CA 1.115 46.141 45.100 -0.124 0.000 0.767 60 G HN 0.433 nan 8.290 nan 0.000 0.552 61 S N 0.866 116.510 115.700 -0.093 0.000 2.359 61 S HA -0.163 4.307 4.470 0.000 0.000 0.224 61 S C 2.307 176.879 174.600 -0.047 0.000 1.035 61 S CA 1.736 59.896 58.200 -0.066 0.000 1.018 61 S CB -0.411 62.748 63.200 -0.068 0.000 0.876 61 S HN 0.392 nan 8.310 nan 0.000 0.448 62 N N 1.259 119.924 118.700 -0.059 0.000 2.244 62 N HA -0.000 4.740 4.740 0.000 0.000 0.183 62 N C 1.684 177.185 175.510 -0.015 0.000 1.016 62 N CA 0.940 53.966 53.050 -0.040 0.000 0.866 62 N CB -0.400 38.048 38.487 -0.065 0.000 0.980 62 N HN 0.385 nan 8.380 nan 0.000 0.430 63 I N 1.590 122.137 120.570 -0.038 0.000 2.252 63 I HA -0.174 3.996 4.170 0.000 0.000 0.245 63 I C 2.388 178.531 176.117 0.044 0.000 1.102 63 I CA 0.931 62.222 61.300 -0.015 0.000 1.385 63 I CB -0.967 37.003 38.000 -0.050 0.000 1.064 63 I HN 0.258 nan 8.210 nan 0.000 0.414 64 E N 1.109 121.316 120.200 0.012 0.000 2.051 64 E HA -0.213 4.137 4.350 0.000 0.000 0.192 64 E C 2.439 179.070 176.600 0.050 0.000 0.991 64 E CA 1.208 57.621 56.400 0.022 0.000 0.799 64 E CB -0.054 29.643 29.700 -0.005 0.000 0.748 64 E HN 0.402 nan 8.360 nan 0.000 0.449 65 L N 0.469 121.722 121.223 0.049 0.000 2.042 65 L HA -0.228 4.112 4.340 0.000 0.000 0.210 65 L C 2.928 179.866 176.870 0.113 0.000 1.076 65 L CA 1.562 56.442 54.840 0.068 0.000 0.749 65 L CB -0.864 41.222 42.059 0.045 0.000 0.893 65 L HN 0.403 nan 8.230 nan 0.000 0.432 66 H N -0.567 118.506 119.070 0.006 0.000 2.353 66 H HA -0.177 4.379 4.556 0.000 0.000 0.300 66 H C 2.475 177.843 175.328 0.067 0.000 1.090 66 H CA 1.827 57.879 56.048 0.007 0.000 1.327 66 H CB 0.294 30.035 29.762 -0.034 0.000 1.383 66 H HN 0.242 nan 8.280 nan 0.000 0.508 67 S N -0.084 115.706 115.700 0.150 0.000 2.359 67 S HA -0.121 4.349 4.470 0.000 0.000 0.224 67 S C 2.257 176.881 174.600 0.041 0.000 1.035 67 S CA 1.140 59.393 58.200 0.088 0.000 1.018 67 S CB -0.239 63.012 63.200 0.085 0.000 0.876 67 S HN 0.259 nan 8.310 nan 0.000 0.448 68 L N 0.476 121.732 121.223 0.054 0.000 2.083 68 L HA 0.019 4.359 4.340 0.000 0.000 0.209 68 L C 2.157 179.051 176.870 0.040 0.000 1.083 68 L CA 1.733 56.597 54.840 0.040 0.000 0.752 68 L CB -1.475 40.610 42.059 0.044 0.000 0.899 68 L HN 0.508 nan 8.230 nan 0.000 0.433 69 Y N 0.405 120.657 120.300 -0.080 0.000 2.242 69 Y HA -0.203 4.347 4.550 0.000 0.000 0.291 69 Y C 2.525 178.343 175.900 -0.138 0.000 1.137 69 Y CA 1.825 59.863 58.100 -0.103 0.000 1.181 69 Y CB -0.172 38.220 38.460 -0.114 0.000 0.989 69 Y HN 0.346 nan 8.280 nan 0.000 0.527 70 T N -4.455 110.126 114.554 0.044 0.000 3.060 70 T HA 0.137 4.487 4.350 0.000 0.000 0.249 70 T C 0.936 175.616 174.700 -0.034 0.000 1.079 70 T CA 0.521 62.606 62.100 -0.024 0.000 1.013 70 T CB -0.382 68.401 68.868 -0.141 0.000 0.975 70 T HN 0.186 nan 8.240 nan 0.000 0.518 71 S N 0.867 116.551 115.700 -0.027 0.000 3.587 71 S HA -0.151 4.319 4.470 0.000 0.000 0.337 71 S C 0.124 174.725 174.600 0.002 0.000 1.119 71 S CA 0.491 58.681 58.200 -0.016 0.000 0.976 71 S CB -1.264 61.919 63.200 -0.030 0.000 0.922 71 S HN 0.756 nan 8.310 nan 0.000 0.503 72 R N 0.360 120.868 120.500 0.013 0.000 2.854 72 R HA 0.429 4.769 4.340 0.000 0.000 0.271 72 R C -0.566 175.767 176.300 0.054 0.000 0.994 72 R CA -1.042 55.079 56.100 0.034 0.000 0.945 72 R CB 0.824 31.149 30.300 0.042 0.000 1.194 72 R HN 0.091 nan 8.270 nan 0.000 0.476 73 E N 2.304 122.539 120.200 0.058 0.000 2.360 73 E HA 0.142 4.492 4.350 0.000 0.000 0.269 73 E C -2.152 174.497 176.600 0.082 0.000 1.022 73 E CA -1.700 54.740 56.400 0.066 0.000 0.887 73 E CB 0.424 30.162 29.700 0.064 0.000 0.990 73 E HN 0.239 nan 8.360 nan 0.000 0.426 74 P HA 0.092 nan 4.420 nan 0.000 0.269 74 P C -0.365 176.970 177.300 0.060 0.000 1.209 74 P CA 0.204 63.351 63.100 0.079 0.000 0.776 74 P CB 0.621 32.352 31.700 0.052 0.000 0.876 75 R N 1.228 121.748 120.500 0.033 0.000 2.604 75 R HA 0.292 4.632 4.340 0.000 0.000 0.287 75 R C 1.073 177.359 176.300 -0.023 0.000 0.970 75 R CA -0.881 55.223 56.100 0.006 0.000 0.946 75 R CB 1.109 31.400 30.300 -0.014 0.000 1.127 75 R HN 0.154 nan 8.270 nan 0.000 0.473 76 V N 2.011 121.907 119.914 -0.031 0.000 2.392 76 V HA -0.240 3.880 4.120 0.000 0.000 0.249 76 V C 2.322 178.433 176.094 0.029 0.000 1.059 76 V CA 2.072 64.394 62.300 0.036 0.000 1.051 76 V CB -0.680 31.203 31.823 0.100 0.000 0.658 76 V HN 0.771 nan 8.190 nan 0.000 0.455 77 V N -1.938 117.931 119.914 -0.074 0.000 2.490 77 V HA -0.209 3.911 4.120 0.000 0.000 0.250 77 V C 2.283 178.289 176.094 -0.148 0.000 1.061 77 V CA 2.227 64.441 62.300 -0.144 0.000 1.064 77 V CB -1.202 30.528 31.823 -0.155 0.000 0.670 77 V HN 0.477 nan 8.190 nan 0.000 0.461 78 S N 1.108 116.734 115.700 -0.123 0.000 2.368 78 S HA -0.034 4.436 4.470 0.000 0.000 0.225 78 S C 2.296 176.809 174.600 -0.145 0.000 1.030 78 S CA 1.611 59.715 58.200 -0.160 0.000 0.999 78 S CB -0.627 62.449 63.200 -0.207 0.000 0.844 78 S HN 0.887 nan 8.310 nan 0.000 0.459 79 A N 1.227 123.986 122.820 -0.101 0.000 1.902 79 A HA -0.031 4.289 4.320 0.000 0.000 0.217 79 A C 2.113 179.650 177.584 -0.078 0.000 1.181 79 A CA 1.261 53.251 52.037 -0.079 0.000 0.623 79 A CB -0.700 18.279 19.000 -0.034 0.000 0.818 79 A HN 0.409 nan 8.150 nan 0.000 0.443 80 L N -0.714 120.453 121.223 -0.093 0.000 2.046 80 L HA -0.186 4.154 4.340 0.000 0.000 0.208 80 L C 2.501 179.280 176.870 -0.152 0.000 1.077 80 L CA 2.568 57.318 54.840 -0.149 0.000 0.747 80 L CB -0.539 41.306 42.059 -0.357 0.000 0.896 80 L HN 0.468 nan 8.230 nan 0.000 0.432 81 Q N -1.246 118.459 119.800 -0.157 0.000 2.083 81 Q HA -0.133 4.207 4.340 0.000 0.000 0.198 81 Q C 2.154 178.103 176.000 -0.085 0.000 0.969 81 Q CA 1.919 57.643 55.803 -0.131 0.000 0.838 81 Q CB -0.138 28.518 28.738 -0.137 0.000 0.900 81 Q HN 0.518 nan 8.270 nan 0.000 0.436 82 M N -0.701 118.845 119.600 -0.089 0.000 2.117 82 M HA -0.156 4.324 4.480 0.000 0.000 0.262 82 M C 1.873 178.164 176.300 -0.016 0.000 1.065 82 M CA 1.244 56.507 55.300 -0.061 0.000 1.114 82 M CB -0.235 32.306 32.600 -0.099 0.000 1.361 82 M HN 0.203 nan 8.290 nan 0.000 0.408 83 L N 0.402 121.604 121.223 -0.035 0.000 1.988 83 L HA -0.231 4.109 4.340 0.000 0.000 0.207 83 L C 2.604 179.505 176.870 0.053 0.000 1.071 83 L CA 1.690 56.527 54.840 -0.004 0.000 0.744 83 L CB -0.809 41.232 42.059 -0.029 0.000 0.893 83 L HN 0.312 nan 8.230 nan 0.000 0.433 84 K N 0.104 120.513 120.400 0.015 0.000 2.063 84 K HA -0.259 4.061 4.320 0.000 0.000 0.208 84 K C 1.980 178.635 176.600 0.092 0.000 1.048 84 K CA 1.793 58.102 56.287 0.037 0.000 0.928 84 K CB -0.410 32.076 32.500 -0.022 0.000 0.713 84 K HN 0.295 nan 8.250 nan 0.000 0.442 85 Q N -0.551 119.288 119.800 0.066 0.000 2.170 85 Q HA -0.192 4.148 4.340 0.000 0.000 0.203 85 Q C 2.043 178.143 176.000 0.167 0.000 0.976 85 Q CA 1.728 57.590 55.803 0.097 0.000 0.858 85 Q CB -0.178 28.581 28.738 0.036 0.000 0.907 85 Q HN 0.597 nan 8.270 nan 0.000 0.433 86 H N 0.415 119.533 119.070 0.081 0.000 2.307 86 H HA -0.030 4.526 4.556 0.000 0.000 0.303 86 H C 1.794 177.233 175.328 0.184 0.000 1.073 86 H CA 1.427 57.549 56.048 0.123 0.000 1.338 86 H CB -0.085 29.710 29.762 0.054 0.000 1.389 86 H HN 0.099 nan 8.280 nan 0.000 0.503 87 L N -0.753 120.575 121.223 0.176 0.000 2.079 87 L HA -0.182 4.158 4.340 0.000 0.000 0.210 87 L C 2.192 179.098 176.870 0.060 0.000 1.081 87 L CA 1.307 56.193 54.840 0.077 0.000 0.752 87 L CB -0.479 41.602 42.059 0.037 0.000 0.896 87 L HN 0.306 nan 8.230 nan 0.000 0.433 88 F N 0.914 120.857 119.950 -0.012 0.000 2.186 88 F HA -0.197 4.330 4.527 0.000 0.000 0.299 88 F C 2.580 178.347 175.800 -0.055 0.000 1.090 88 F CA 1.512 59.498 58.000 -0.024 0.000 1.307 88 F CB -0.127 38.861 39.000 -0.021 0.000 1.019 88 F HN -0.131 nan 8.300 nan 0.000 0.489 89 K N -0.905 119.488 120.400 -0.011 0.000 2.211 89 K HA -0.231 4.089 4.320 0.000 0.000 0.204 89 K C 1.041 177.392 176.600 -0.414 0.000 1.047 89 K CA 1.597 57.767 56.287 -0.195 0.000 0.935 89 K CB -0.362 32.024 32.500 -0.191 0.000 0.728 89 K HN 0.384 nan 8.250 nan 0.000 0.452 90 Y N 1.647 121.788 120.300 -0.264 0.000 2.532 90 Y HA 0.117 4.667 4.550 0.000 0.000 0.283 90 Y C -0.037 175.693 175.900 -0.284 0.000 1.181 90 Y CA -0.381 57.592 58.100 -0.213 0.000 1.256 90 Y CB 0.052 38.389 38.460 -0.206 0.000 1.112 90 Y HN 0.122 nan 8.280 nan 0.000 0.521 94 H N 0.498 119.477 119.070 -0.153 0.000 2.495 94 H HA 0.190 4.746 4.556 0.000 0.000 0.287 94 H C 1.007 176.273 175.328 -0.102 0.000 1.033 94 H CA 0.423 56.425 56.048 -0.078 0.000 1.307 94 H CB 0.538 30.302 29.762 0.004 0.000 1.401 94 H HN 0.294 nan 8.280 nan 0.000 0.555 95 I N 1.907 122.435 120.570 -0.070 0.000 2.269 95 I HA 0.074 4.244 4.170 0.000 0.000 0.293 95 I C 0.962 176.981 176.117 -0.164 0.000 1.106 95 I CA -0.378 60.840 61.300 -0.138 0.000 1.248 95 I CB 1.045 38.916 38.000 -0.216 0.000 1.444 95 I HN 0.053 nan 8.210 nan 0.000 0.497 96 G N 5.952 114.692 108.800 -0.099 0.000 2.990 96 G HA2 0.273 4.233 3.960 0.000 0.000 0.256 96 G HA3 0.273 4.233 3.960 0.000 0.000 0.256 96 G C 0.425 175.263 174.900 -0.103 0.000 0.798 96 G CA -0.171 44.884 45.100 -0.074 0.000 2.012 96 G HN 0.672 nan 8.290 nan 0.000 0.598 97 A N 0.865 123.512 122.820 -0.288 0.000 2.317 97 A HA 0.796 5.116 4.320 0.000 0.000 0.327 97 A C -1.296 176.016 177.584 -0.454 0.000 1.178 97 A CA -0.701 51.210 52.037 -0.209 0.000 0.817 97 A CB 1.103 20.020 19.000 -0.138 0.000 1.189 97 A HN 0.401 nan 8.150 nan 0.000 0.489 98 Y N 1.824 122.096 120.300 -0.047 0.000 2.329 98 Y HA 0.592 5.142 4.550 0.000 0.000 0.328 98 Y C -0.340 175.520 175.900 -0.066 0.000 0.992 98 Y CA -0.444 57.594 58.100 -0.104 0.000 1.151 98 Y CB 1.821 40.194 38.460 -0.147 0.000 1.150 98 Y HN 0.587 nan 8.280 nan 0.000 0.450 99 L N 4.000 125.251 121.223 0.046 0.000 2.376 99 L HA 0.690 5.030 4.340 0.000 0.000 0.258 99 L C -0.957 175.955 176.870 0.071 0.000 1.013 99 L CA -1.035 53.845 54.840 0.066 0.000 0.822 99 L CB 2.823 44.918 42.059 0.061 0.000 1.388 99 L HN 0.485 nan 8.230 nan 0.000 0.413 100 I N 2.159 122.782 120.570 0.089 0.000 2.382 100 I HA 0.407 4.577 4.170 0.000 0.000 0.286 100 I C -0.827 175.363 176.117 0.121 0.000 1.002 100 I CA -0.703 60.657 61.300 0.100 0.000 1.135 100 I CB 2.109 40.160 38.000 0.085 0.000 1.288 100 I HN 0.252 nan 8.210 nan 0.000 0.448 101 V N 7.003 127.007 119.914 0.150 0.000 2.417 101 V HA 0.905 5.025 4.120 0.000 0.000 0.291 101 V C -0.272 175.913 176.094 0.152 0.000 1.024 101 V CA 0.004 62.402 62.300 0.162 0.000 0.861 101 V CB 1.436 33.364 31.823 0.175 0.000 0.985 101 V HN 0.828 nan 8.190 nan 0.000 0.436 102 A N 4.493 127.396 122.820 0.138 0.000 2.532 102 A HA 1.096 5.416 4.320 0.000 0.000 0.290 102 A C -0.034 177.638 177.584 0.145 0.000 1.143 102 A CA -0.185 51.908 52.037 0.093 0.000 0.728 102 A CB 1.906 20.951 19.000 0.076 0.000 1.317 102 A HN 2.200 nan 8.150 nan 0.000 0.414 103 G N -1.829 107.043 108.800 0.120 0.000 2.336 103 G HA2 0.614 4.574 3.960 0.000 0.000 0.300 103 G HA3 0.614 4.574 3.960 0.000 0.000 0.300 103 G C -1.174 173.809 174.900 0.138 0.000 1.375 103 G CA 0.230 45.424 45.100 0.158 0.000 0.885 103 G HN 2.107 nan 8.290 nan 0.000 0.599 104 V N -1.546 118.449 119.914 0.134 0.000 2.680 104 V HA 0.957 5.077 4.120 0.000 0.000 0.309 104 V C 0.070 176.246 176.094 0.137 0.000 1.052 104 V CA 0.369 62.732 62.300 0.105 0.000 0.908 104 V CB 1.545 33.394 31.823 0.045 0.000 1.001 104 V HN 1.274 nan 8.190 nan 0.000 0.431 105 D N 1.153 121.645 120.400 0.154 0.000 2.614 105 D HA 0.080 4.720 4.640 0.000 0.000 0.129 105 D C 1.435 177.805 176.300 0.116 0.000 1.441 105 D CA 1.020 55.100 54.000 0.133 0.000 1.519 105 D CB -0.416 40.467 40.800 0.138 0.000 1.929 105 D HN 1.166 nan 8.370 nan 0.000 0.204 106 T N -2.034 112.605 114.554 0.141 0.000 5.652 106 T HA 0.005 4.355 4.350 0.000 0.000 0.220 106 T C 1.200 175.977 174.700 0.130 0.000 1.017 106 T CA 2.458 64.652 62.100 0.157 0.000 1.811 106 T CB -1.776 67.211 68.868 0.199 0.000 1.724 106 T HN 1.724 nan 8.240 nan 0.000 0.924 107 G N -0.196 108.652 108.800 0.080 0.000 2.280 107 G HA2 0.376 4.336 3.960 0.000 0.000 0.277 107 G HA3 0.376 4.336 3.960 0.000 0.000 0.277 107 G C -0.460 174.275 174.900 -0.276 0.000 1.288 107 G CA 0.036 45.069 45.100 -0.113 0.000 1.075 107 G HN 1.737 nan 8.290 nan 0.000 0.480 108 S N -0.108 115.311 115.700 -0.468 0.000 2.565 108 S HA 0.845 5.315 4.470 0.000 0.000 0.290 108 S C -0.581 173.545 174.600 -0.790 0.000 1.150 108 S CA -0.516 57.422 58.200 -0.438 0.000 1.058 108 S CB 1.614 64.629 63.200 -0.308 0.000 1.032 108 S HN 0.933 nan 8.310 nan 0.000 0.510 109 H N 1.118 120.071 119.070 -0.195 0.000 2.806 109 H HA 0.586 5.142 4.556 0.000 0.000 0.367 109 H C -1.589 173.428 175.328 -0.519 0.000 1.136 109 H CA -0.765 55.029 56.048 -0.422 0.000 1.178 109 H CB 1.821 31.327 29.762 -0.427 0.000 1.718 109 H HN 0.552 nan 8.280 nan 0.000 0.540 110 L N 3.352 124.176 121.223 -0.665 0.000 2.406 110 L HA 0.468 4.808 4.340 0.000 0.000 0.270 110 L C -1.883 174.646 176.870 -0.568 0.000 0.982 110 L CA -0.332 54.230 54.840 -0.464 0.000 0.843 110 L CB 0.443 42.354 42.059 -0.246 0.000 1.225 110 L HN 0.346 nan 8.230 nan 0.000 0.412 111 F N 1.474 121.433 119.950 0.015 0.000 2.664 111 F HA 0.857 5.385 4.527 0.000 0.000 0.329 111 F C 0.189 175.999 175.800 0.017 0.000 1.090 111 F CA -0.627 57.374 58.000 0.001 0.000 0.978 111 F CB 2.197 41.199 39.000 0.003 0.000 1.378 111 F HN 0.442 nan 8.300 nan 0.000 0.495 112 S N 0.584 116.438 115.700 0.257 0.000 2.546 112 S HA 0.895 5.365 4.470 0.000 0.000 0.274 112 S C -1.391 173.311 174.600 0.169 0.000 1.121 112 S CA -0.663 57.637 58.200 0.168 0.000 0.887 112 S CB 1.651 64.938 63.200 0.144 0.000 1.094 112 S HN 0.528 nan 8.310 nan 0.000 0.474 113 I N 2.559 123.201 120.570 0.121 0.000 2.582 113 I HA 0.449 4.619 4.170 0.000 0.000 0.292 113 I C -0.326 175.837 176.117 0.077 0.000 1.066 113 I CA -0.699 60.672 61.300 0.119 0.000 1.053 113 I CB 2.146 40.174 38.000 0.047 0.000 1.241 113 I HN 0.680 nan 8.210 nan 0.000 0.421 114 H N 3.020 122.114 119.070 0.040 0.000 2.567 114 H HA 0.338 4.894 4.556 0.000 0.000 0.345 114 H C 0.765 175.968 175.328 -0.208 0.000 1.169 114 H CA -0.429 55.632 56.048 0.022 0.000 1.227 114 H CB 2.313 32.178 29.762 0.170 0.000 1.607 114 H HN 0.811 nan 8.280 nan 0.000 0.534 115 A N 1.790 124.268 122.820 -0.571 0.000 1.971 115 A HA -0.255 4.065 4.320 0.000 0.000 0.222 115 A C 1.660 179.056 177.584 -0.314 0.000 1.182 115 A CA 1.674 53.352 52.037 -0.599 0.000 0.649 115 A CB -0.681 17.804 19.000 -0.858 0.000 0.818 115 A HN 0.734 nan 8.150 nan 0.000 0.458 116 H N -1.876 117.159 119.070 -0.058 0.000 2.547 116 H HA 0.152 4.708 4.556 0.000 0.000 0.272 116 H C 1.755 177.145 175.328 0.103 0.000 0.989 116 H CA 1.155 57.197 56.048 -0.011 0.000 1.214 116 H CB 0.179 29.952 29.762 0.018 0.000 1.389 116 H HN 0.703 nan 8.280 nan 0.000 0.577 117 G N 0.796 109.709 108.800 0.188 0.000 2.192 117 G HA2 -0.257 3.703 3.960 0.000 0.000 0.193 117 G HA3 -0.257 3.703 3.960 0.000 0.000 0.193 117 G C 0.383 175.362 174.900 0.131 0.000 0.999 117 G CA 0.272 45.490 45.100 0.198 0.000 0.659 117 G HN 0.496 nan 8.290 nan 0.000 0.503 118 S N 0.520 116.297 115.700 0.130 0.000 2.584 118 S HA 0.740 5.210 4.470 0.000 0.000 0.273 118 S C 0.238 174.878 174.600 0.068 0.000 1.311 118 S CA 0.673 58.904 58.200 0.051 0.000 1.034 118 S CB 1.878 65.079 63.200 0.001 0.000 0.939 118 S HN 1.481 nan 8.310 nan 0.000 0.513 119 T N -0.460 114.099 114.554 0.008 0.000 2.924 119 T HA 0.700 5.050 4.350 0.000 0.000 0.291 119 T C -1.365 173.344 174.700 0.015 0.000 1.045 119 T CA -0.871 61.238 62.100 0.015 0.000 1.015 119 T CB 1.608 70.418 68.868 -0.097 0.000 1.103 119 T HN 0.651 nan 8.240 nan 0.000 0.496 120 D N -0.013 120.431 120.400 0.072 0.000 2.552 120 D HA 0.595 5.235 4.640 0.000 0.000 0.239 120 D C -1.292 175.101 176.300 0.156 0.000 1.139 120 D CA -0.420 53.621 54.000 0.068 0.000 0.914 120 D CB 2.843 43.678 40.800 0.058 0.000 1.461 120 D HN 0.510 nan 8.370 nan 0.000 0.462 121 V N -0.246 119.730 119.914 0.104 0.000 2.823 121 V HA 0.905 5.025 4.120 0.000 0.000 0.312 121 V C -0.411 175.613 176.094 -0.116 0.000 1.072 121 V CA 0.017 62.392 62.300 0.125 0.000 0.937 121 V CB 1.673 33.617 31.823 0.200 0.000 1.013 121 V HN 0.774 nan 8.190 nan 0.000 0.430 122 G N 3.625 112.267 108.800 -0.264 0.000 2.495 122 G HA2 0.329 4.289 3.960 0.000 0.000 0.294 122 G HA3 0.329 4.289 3.960 0.000 0.000 0.294 122 G C -1.077 173.499 174.900 -0.540 0.000 1.397 122 G CA -0.161 44.679 45.100 -0.434 0.000 0.790 122 G HN 0.627 nan 8.290 nan 0.000 0.486 123 Y N -0.541 119.591 120.300 -0.280 0.000 2.497 123 Y HA 0.313 4.863 4.550 0.000 0.000 0.265 123 Y C 0.421 176.282 175.900 -0.064 0.000 1.111 123 Y CA 0.452 58.475 58.100 -0.127 0.000 1.288 123 Y CB 0.508 38.907 38.460 -0.101 0.000 1.082 123 Y HN 0.527 nan 8.280 nan 0.000 0.536 124 Y N -1.689 118.459 120.300 -0.254 0.000 2.442 124 Y HA 0.720 5.270 4.550 0.000 0.000 0.330 124 Y C -1.827 174.006 175.900 -0.111 0.000 1.100 124 Y CA -2.468 55.527 58.100 -0.175 0.000 1.034 124 Y CB 0.530 38.814 38.460 -0.293 0.000 1.285 124 Y HN -0.224 nan 8.280 nan 0.000 0.440 125 L N 3.431 124.667 121.223 0.022 0.000 2.424 125 L HA 0.899 5.239 4.340 0.000 0.000 0.258 125 L C -0.797 176.109 176.870 0.060 0.000 0.995 125 L CA -1.070 53.765 54.840 -0.009 0.000 0.821 125 L CB 2.854 44.902 42.059 -0.018 0.000 1.383 125 L HN 0.894 nan 8.230 nan 0.000 0.410 126 S N 1.353 117.083 115.700 0.051 0.000 2.536 126 S HA 0.875 5.345 4.470 0.000 0.000 0.271 126 S C -1.267 173.352 174.600 0.032 0.000 1.134 126 S CA -0.747 57.485 58.200 0.054 0.000 0.897 126 S CB 1.956 65.196 63.200 0.067 0.000 1.094 126 S HN 0.539 nan 8.310 nan 0.000 0.473 127 L N 1.241 122.473 121.223 0.015 0.000 2.341 127 L HA 0.917 5.257 4.340 0.000 0.000 0.254 127 L C 0.522 177.370 176.870 -0.035 0.000 1.040 127 L CA -0.223 54.602 54.840 -0.024 0.000 0.837 127 L CB 2.009 44.046 42.059 -0.038 0.000 1.425 127 L HN 1.374 nan 8.230 nan 0.000 0.414 128 G N 0.139 108.885 108.800 -0.090 0.000 2.655 128 G HA2 -0.192 3.768 3.960 0.000 0.000 0.680 128 G HA3 -0.192 3.768 3.960 0.000 0.000 0.680 128 G C 0.416 175.272 174.900 -0.074 0.000 1.302 128 G CA -0.068 44.980 45.100 -0.086 0.000 0.872 128 G HN 0.888 nan 8.290 nan 0.000 0.540 129 S N -1.141 114.523 115.700 -0.060 0.000 2.419 129 S HA 0.114 4.584 4.470 0.000 0.000 0.233 129 S C 2.256 176.844 174.600 -0.020 0.000 1.016 129 S CA 1.934 60.109 58.200 -0.041 0.000 0.974 129 S CB -0.101 63.080 63.200 -0.031 0.000 0.786 129 S HN 2.142 nan 8.310 nan 0.000 0.492 130 G N 0.705 109.496 108.800 -0.015 0.000 3.088 130 G HA2 0.107 4.067 3.960 0.000 0.000 0.212 130 G HA3 0.107 4.067 3.960 0.000 0.000 0.212 130 G C 1.144 176.050 174.900 0.010 0.000 1.173 130 G CA 0.389 45.488 45.100 -0.001 0.000 0.779 130 G HN 0.509 nan 8.290 nan 0.000 0.540 131 S N 0.253 115.955 115.700 0.002 0.000 2.378 131 S HA -0.202 4.268 4.470 0.000 0.000 0.229 131 S C 2.340 176.958 174.600 0.031 0.000 1.052 131 S CA 1.527 59.735 58.200 0.013 0.000 1.084 131 S CB -0.152 63.047 63.200 -0.002 0.000 0.950 131 S HN 0.210 nan 8.310 nan 0.000 0.440 132 L N 1.316 122.555 121.223 0.028 0.000 2.072 132 L HA 0.152 4.492 4.340 0.000 0.000 0.205 132 L C 2.776 179.673 176.870 0.045 0.000 1.079 132 L CA 1.650 56.512 54.840 0.037 0.000 0.752 132 L CB -1.184 40.892 42.059 0.030 0.000 0.906 132 L HN 0.388 nan 8.230 nan 0.000 0.436 133 A N -0.480 122.366 122.820 0.044 0.000 1.877 133 A HA -0.176 4.144 4.320 0.000 0.000 0.216 133 A C 2.505 180.128 177.584 0.066 0.000 1.186 133 A CA 1.915 53.986 52.037 0.057 0.000 0.620 133 A CB -0.989 18.046 19.000 0.058 0.000 0.822 133 A HN 0.380 nan 8.150 nan 0.000 0.443 134 A N -1.034 121.823 122.820 0.062 0.000 1.858 134 A HA -0.137 4.183 4.320 0.000 0.000 0.216 134 A C 2.188 179.827 177.584 0.092 0.000 1.190 134 A CA 2.378 54.460 52.037 0.076 0.000 0.617 134 A CB -0.548 18.492 19.000 0.067 0.000 0.827 134 A HN 0.569 nan 8.150 nan 0.000 0.443 135 M N 0.458 120.112 119.600 0.090 0.000 2.202 135 M HA -0.055 4.425 4.480 0.000 0.000 0.262 135 M C 2.025 178.383 176.300 0.096 0.000 1.063 135 M CA 1.541 56.909 55.300 0.113 0.000 1.097 135 M CB -0.753 31.904 32.600 0.096 0.000 1.382 135 M HN 0.388 nan 8.290 nan 0.000 0.413 136 A N -1.210 121.651 122.820 0.068 0.000 1.969 136 A HA -0.062 4.258 4.320 0.000 0.000 0.218 136 A C 2.168 179.761 177.584 0.015 0.000 1.169 136 A CA 1.809 53.871 52.037 0.042 0.000 0.635 136 A CB -1.033 17.990 19.000 0.039 0.000 0.810 136 A HN 0.377 nan 8.150 nan 0.000 0.445 137 V N 0.068 120.011 119.914 0.048 0.000 2.323 137 V HA -0.209 3.912 4.120 0.000 0.000 0.244 137 V C 2.552 178.666 176.094 0.033 0.000 1.041 137 V CA 1.758 64.094 62.300 0.059 0.000 1.025 137 V CB -0.758 31.154 31.823 0.149 0.000 0.656 137 V HN 0.567 nan 8.190 nan 0.000 0.451 138 L N -0.314 120.953 121.223 0.073 0.000 2.012 138 L HA -0.183 4.157 4.340 0.000 0.000 0.210 138 L C 2.671 179.486 176.870 -0.090 0.000 1.073 138 L CA 1.539 56.397 54.840 0.030 0.000 0.748 138 L CB -0.746 41.395 42.059 0.136 0.000 0.891 138 L HN 0.316 nan 8.230 nan 0.000 0.431 139 E N -0.306 119.897 120.200 0.004 0.000 2.333 139 E HA -0.131 4.219 4.350 0.000 0.000 0.198 139 E C 2.247 178.814 176.600 -0.054 0.000 1.007 139 E CA 0.889 57.300 56.400 0.019 0.000 0.845 139 E CB 0.026 29.776 29.700 0.085 0.000 0.766 139 E HN 0.385 nan 8.360 nan 0.000 0.507 140 S N -0.615 114.989 115.700 -0.160 0.000 2.470 140 S HA 0.012 4.482 4.470 0.000 0.000 0.222 140 S C 1.139 175.452 174.600 -0.479 0.000 1.024 140 S CA 0.207 58.192 58.200 -0.359 0.000 0.931 140 S CB 0.224 63.087 63.200 -0.562 0.000 0.791 140 S HN 0.331 nan 8.310 nan 0.000 0.513 141 H N -2.353 116.727 119.070 0.017 0.000 3.233 141 H HA 0.208 4.764 4.556 0.000 0.000 0.263 141 H C -0.360 174.956 175.328 -0.020 0.000 1.168 141 H CA -0.679 55.368 56.048 -0.002 0.000 1.159 141 H CB -0.069 29.695 29.762 0.003 0.000 1.593 141 H HN 0.370 nan 8.280 nan 0.000 0.580 142 W N 4.260 125.474 121.300 -0.143 0.000 2.218 142 W HA 0.325 4.985 4.660 0.000 0.000 0.326 142 W C -0.093 176.336 176.519 -0.151 0.000 1.276 142 W CA -0.151 57.059 57.345 -0.225 0.000 1.210 142 W CB 0.651 29.736 29.460 -0.625 0.000 1.143 142 W HN -0.001 nan 8.180 nan 0.000 0.563 143 K N 3.778 123.477 120.400 -1.168 0.000 2.512 143 K HA 0.420 4.740 4.320 0.000 0.000 0.263 143 K C -1.264 174.294 176.600 -1.737 0.000 0.966 143 K CA -1.142 54.491 56.287 -1.090 0.000 0.851 143 K CB 1.683 33.885 32.500 -0.496 0.000 1.395 143 K HN 0.535 nan 8.250 nan 0.000 0.440 144 Q N 1.096 120.194 119.800 -1.169 0.000 2.352 144 Q HA 0.062 4.402 4.340 0.000 0.000 0.260 144 Q C -0.911 174.828 176.000 -0.435 0.000 0.976 144 Q CA 0.767 56.119 55.803 -0.751 0.000 0.881 144 Q CB 0.434 28.974 28.738 -0.330 0.000 1.235 144 Q HN 0.634 nan 8.270 nan 0.000 0.419 145 D N 2.171 122.410 120.400 -0.268 0.000 3.026 145 D HA -0.173 4.467 4.640 0.000 0.000 0.248 145 D C -1.298 174.927 176.300 -0.126 0.000 1.100 145 D CA 0.649 54.566 54.000 -0.137 0.000 0.855 145 D CB -0.922 39.810 40.800 -0.114 0.000 1.011 145 D HN 0.426 nan 8.370 nan 0.000 0.423 146 L N 0.421 121.601 121.223 -0.071 0.000 2.375 146 L HA 0.481 4.821 4.340 0.000 0.000 0.268 146 L C 1.566 178.480 176.870 0.074 0.000 1.058 146 L CA -0.563 54.252 54.840 -0.041 0.000 0.803 146 L CB 1.483 43.518 42.059 -0.039 0.000 1.212 146 L HN 0.180 nan 8.230 nan 0.000 0.451 147 T N -2.574 111.977 114.554 -0.005 0.000 2.918 147 T HA 0.179 4.529 4.350 0.000 0.000 0.283 147 T C 0.919 175.479 174.700 -0.233 0.000 1.001 147 T CA -0.705 61.379 62.100 -0.026 0.000 1.041 147 T CB 1.387 70.219 68.868 -0.061 0.000 1.028 147 T HN 0.699 nan 8.240 nan 0.000 0.511 148 K N 0.577 120.686 120.400 -0.485 0.000 2.089 148 K HA -0.262 4.058 4.320 0.000 0.000 0.210 148 K C 1.774 178.048 176.600 -0.543 0.000 1.048 148 K CA 2.197 57.859 56.287 -1.042 0.000 0.926 148 K CB -0.218 31.843 32.500 -0.731 0.000 0.714 148 K HN 0.713 nan 8.250 nan 0.000 0.448 149 E N 0.628 120.650 120.200 -0.296 0.000 2.106 149 E HA -0.135 4.215 4.350 0.000 0.000 0.192 149 E C 1.859 178.376 176.600 -0.140 0.000 0.984 149 E CA 1.485 57.776 56.400 -0.182 0.000 0.806 149 E CB 0.035 29.667 29.700 -0.113 0.000 0.750 149 E HN 0.436 nan 8.360 nan 0.000 0.458 150 E N 0.388 120.509 120.200 -0.131 0.000 2.047 150 E HA -0.160 4.190 4.350 0.000 0.000 0.191 150 E C 2.107 178.667 176.600 -0.067 0.000 0.987 150 E CA 0.947 57.294 56.400 -0.088 0.000 0.799 150 E CB -0.198 29.453 29.700 -0.083 0.000 0.752 150 E HN 0.266 nan 8.360 nan 0.000 0.449 151 A N 1.434 124.201 122.820 -0.089 0.000 1.883 151 A HA -0.204 4.116 4.320 0.000 0.000 0.217 151 A C 2.208 179.776 177.584 -0.026 0.000 1.186 151 A CA 1.285 53.317 52.037 -0.008 0.000 0.624 151 A CB -0.709 18.306 19.000 0.025 0.000 0.822 151 A HN 0.153 nan 8.150 nan 0.000 0.444 152 I N -0.909 119.589 120.570 -0.120 0.000 2.286 152 I HA -0.237 3.933 4.170 0.000 0.000 0.248 152 I C 2.605 178.718 176.117 -0.007 0.000 1.115 152 I CA 1.325 62.558 61.300 -0.111 0.000 1.392 152 I CB -0.242 37.629 38.000 -0.215 0.000 1.065 152 I HN 0.217 nan 8.210 nan 0.000 0.418 153 K N 0.809 121.212 120.400 0.004 0.000 2.025 153 K HA -0.172 4.148 4.320 0.000 0.000 0.207 153 K C 2.153 178.783 176.600 0.049 0.000 1.049 153 K CA 1.429 57.740 56.287 0.040 0.000 0.933 153 K CB -0.530 31.972 32.500 0.002 0.000 0.714 153 K HN 0.135 nan 8.250 nan 0.000 0.438 154 L N 1.158 122.408 121.223 0.045 0.000 1.989 154 L HA -0.144 4.196 4.340 0.000 0.000 0.211 154 L C 2.247 179.182 176.870 0.109 0.000 1.071 154 L CA 2.370 57.261 54.840 0.086 0.000 0.749 154 L CB -1.067 41.060 42.059 0.113 0.000 0.890 154 L HN 0.175 nan 8.230 nan 0.000 0.431 155 A N -1.456 121.425 122.820 0.102 0.000 1.883 155 A HA -0.277 4.043 4.320 0.000 0.000 0.217 155 A C 2.550 180.187 177.584 0.088 0.000 1.186 155 A CA 2.308 54.405 52.037 0.099 0.000 0.624 155 A CB -1.382 17.665 19.000 0.078 0.000 0.822 155 A HN 0.572 nan 8.150 nan 0.000 0.444 156 S N -0.501 115.253 115.700 0.091 0.000 2.383 156 S HA -0.199 4.272 4.470 0.000 0.000 0.229 156 S C 1.666 176.325 174.600 0.099 0.000 1.030 156 S CA 1.804 60.074 58.200 0.117 0.000 1.002 156 S CB -0.558 62.762 63.200 0.200 0.000 0.829 156 S HN 0.558 nan 8.310 nan 0.000 0.467 157 D N 1.209 121.670 120.400 0.101 0.000 2.144 157 D HA 0.051 4.691 4.640 0.000 0.000 0.200 157 D C 2.228 178.596 176.300 0.115 0.000 0.978 157 D CA 1.232 55.298 54.000 0.110 0.000 0.833 157 D CB -0.644 40.218 40.800 0.103 0.000 0.961 157 D HN 0.474 nan 8.370 nan 0.000 0.470 158 A N 1.070 123.956 122.820 0.110 0.000 1.877 158 A HA -0.160 4.160 4.320 0.000 0.000 0.216 158 A C 2.148 179.771 177.584 0.065 0.000 1.186 158 A CA 0.922 53.019 52.037 0.101 0.000 0.620 158 A CB -0.542 18.524 19.000 0.109 0.000 0.822 158 A HN 0.123 nan 8.150 nan 0.000 0.443 159 I N 0.154 120.751 120.570 0.045 0.000 2.208 159 I HA -0.265 3.905 4.170 0.000 0.000 0.245 159 I C 2.589 178.666 176.117 -0.067 0.000 1.097 159 I CA 1.512 62.810 61.300 -0.003 0.000 1.363 159 I CB -1.654 36.345 38.000 -0.001 0.000 1.051 159 I HN 0.489 nan 8.210 nan 0.000 0.413 160 Q N 0.361 120.131 119.800 -0.050 0.000 2.124 160 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 160 Q C 2.406 178.364 176.000 -0.071 0.000 0.977 160 Q CA 1.741 57.451 55.803 -0.155 0.000 0.850 160 Q CB -0.198 28.594 28.738 0.090 0.000 0.901 160 Q HN 0.550 nan 8.270 nan 0.000 0.429 161 A N 0.959 123.830 122.820 0.085 0.000 1.917 161 A HA -0.164 4.156 4.320 0.000 0.000 0.219 161 A C 2.243 179.871 177.584 0.073 0.000 1.182 161 A CA 1.842 53.962 52.037 0.137 0.000 0.633 161 A CB -1.071 18.000 19.000 0.118 0.000 0.819 161 A HN 0.494 nan 8.150 nan 0.000 0.448 162 G N -0.314 108.485 108.800 -0.000 0.000 2.394 162 G HA2 -0.092 3.868 3.960 0.000 0.000 0.215 162 G HA3 -0.092 3.868 3.960 0.000 0.000 0.215 162 G C 1.520 176.369 174.900 -0.086 0.000 1.165 162 G CA 0.891 45.977 45.100 -0.023 0.000 0.784 162 G HN 0.461 nan 8.290 nan 0.000 0.535 163 I N -0.628 119.801 120.570 -0.236 0.000 2.208 163 I HA -0.222 3.948 4.170 0.000 0.000 0.245 163 I C 2.515 178.431 176.117 -0.336 0.000 1.097 163 I CA 1.253 62.306 61.300 -0.412 0.000 1.363 163 I CB -0.230 37.315 38.000 -0.759 0.000 1.051 163 I HN 0.337 nan 8.210 nan 0.000 0.413 164 W N 0.477 121.789 121.300 0.019 0.000 2.523 164 W HA -0.027 4.634 4.660 0.000 0.000 0.278 164 W C 2.017 178.546 176.519 0.016 0.000 1.236 164 W CA 0.136 57.490 57.345 0.016 0.000 1.306 164 W CB -0.263 29.206 29.460 0.016 0.000 1.101 164 W HN 0.081 nan 8.180 nan 0.000 0.577 165 N N -0.926 117.900 118.700 0.211 0.000 2.250 165 N HA -0.020 4.720 4.740 0.000 0.000 0.190 165 N C -0.603 174.954 175.510 0.078 0.000 1.116 165 N CA 0.188 53.319 53.050 0.135 0.000 0.881 165 N CB 0.300 38.858 38.487 0.118 0.000 1.006 165 N HN -0.141 nan 8.380 nan 0.000 0.491 166 D N 0.341 120.772 120.400 0.052 0.000 2.381 166 D HA 0.202 4.842 4.640 0.000 0.000 0.235 166 D C 0.814 177.125 176.300 0.018 0.000 1.068 166 D CA -0.396 53.620 54.000 0.026 0.000 0.832 166 D CB 0.995 41.800 40.800 0.008 0.000 1.101 166 D HN -0.060 nan 8.370 nan 0.000 0.515 167 L N 2.881 124.118 121.223 0.023 0.000 2.261 167 L HA 0.030 4.370 4.340 0.000 0.000 0.216 167 L C 2.112 178.986 176.870 0.006 0.000 1.114 167 L CA 1.143 55.995 54.840 0.020 0.000 0.777 167 L CB -0.151 41.921 42.059 0.022 0.000 0.910 167 L HN 0.557 nan 8.230 nan 0.000 0.440 168 G N -1.410 107.390 108.800 0.000 0.000 2.920 168 G HA2 0.049 4.009 3.960 0.000 0.000 0.208 168 G HA3 0.049 4.009 3.960 0.000 0.000 0.208 168 G C 0.474 175.364 174.900 -0.016 0.000 1.159 168 G CA 0.025 45.121 45.100 -0.006 0.000 0.784 168 G HN 0.256 nan 8.290 nan 0.000 0.535 169 S N -1.482 114.203 115.700 -0.025 0.000 2.599 169 S HA 0.878 5.348 4.470 0.000 0.000 0.294 169 S C 0.131 174.683 174.600 -0.080 0.000 1.094 169 S CA 0.010 58.180 58.200 -0.050 0.000 0.931 169 S CB 2.336 65.501 63.200 -0.059 0.000 1.093 169 S HN 0.781 nan 8.310 nan 0.000 0.488 170 G N -0.160 108.569 108.800 -0.117 0.000 2.323 170 G HA2 0.498 4.458 3.960 0.000 0.000 0.291 170 G HA3 0.498 4.458 3.960 0.000 0.000 0.291 170 G C -0.313 174.489 174.900 -0.164 0.000 1.278 170 G CA 0.275 45.273 45.100 -0.169 0.000 0.860 170 G HN 1.094 nan 8.290 nan 0.000 0.504 171 S N -1.020 114.582 115.700 -0.163 0.000 4.151 171 S HA -0.240 4.230 4.470 0.000 0.000 0.617 171 S C 0.704 175.222 174.600 -0.138 0.000 1.878 171 S CA 1.671 59.803 58.200 -0.114 0.000 4.245 171 S CB -1.526 61.638 63.200 -0.060 0.000 0.205 171 S HN 1.194 nan 8.310 nan 0.000 0.468 172 N N 0.306 118.951 118.700 -0.092 0.000 2.518 172 N HA 0.647 5.387 4.740 0.000 0.000 0.284 172 N C -1.343 174.126 175.510 -0.068 0.000 1.230 172 N CA -0.680 52.325 53.050 -0.075 0.000 0.941 172 N CB 1.078 39.541 38.487 -0.039 0.000 1.219 172 N HN 0.320 nan 8.380 nan 0.000 0.560 173 V N 0.881 120.774 119.914 -0.034 0.000 2.409 173 V HA 0.324 4.444 4.120 0.000 0.000 0.291 173 V C -0.980 175.146 176.094 0.053 0.000 1.020 173 V CA -0.679 61.627 62.300 0.009 0.000 0.848 173 V CB 1.311 33.160 31.823 0.043 0.000 0.990 173 V HN 0.590 nan 8.190 nan 0.000 0.430 174 D N 2.959 123.384 120.400 0.042 0.000 2.181 174 D HA 0.758 5.398 4.640 0.000 0.000 0.248 174 D C -0.526 175.791 176.300 0.028 0.000 1.020 174 D CA -0.065 53.955 54.000 0.034 0.000 0.891 174 D CB 2.362 43.205 40.800 0.072 0.000 1.187 174 D HN 0.288 nan 8.370 nan 0.000 0.443 175 V N 0.512 120.402 119.914 -0.040 0.000 3.114 175 V HA 0.541 4.662 4.120 0.000 0.000 0.308 175 V C -0.885 175.140 176.094 -0.114 0.000 1.168 175 V CA -0.783 61.456 62.300 -0.102 0.000 1.015 175 V CB 2.599 34.249 31.823 -0.287 0.000 1.050 175 V HN 0.751 nan 8.190 nan 0.000 0.433 176 C N 2.852 122.074 119.300 -0.130 0.000 2.642 176 C HA 0.785 5.245 4.460 0.000 0.000 0.344 176 C C -0.922 173.949 174.990 -0.198 0.000 1.110 176 C CA -0.193 58.683 59.018 -0.236 0.000 1.298 176 C CB 0.762 28.270 27.740 -0.386 0.000 1.827 176 C HN 0.721 nan 8.230 nan 0.000 0.467 177 V N 7.361 127.151 119.914 -0.206 0.000 2.398 177 V HA 0.546 4.666 4.120 0.000 0.000 0.286 177 V C -0.039 176.029 176.094 -0.043 0.000 1.026 177 V CA -0.189 62.058 62.300 -0.087 0.000 0.868 177 V CB 1.624 33.381 31.823 -0.109 0.000 0.982 177 V HN 0.904 nan 8.190 nan 0.000 0.443 178 M N 4.494 124.137 119.600 0.072 0.000 2.018 178 M HA 0.429 4.909 4.480 0.000 0.000 0.311 178 M C -0.418 175.957 176.300 0.125 0.000 0.928 178 M CA -0.014 55.331 55.300 0.074 0.000 0.911 178 M CB 1.459 34.104 32.600 0.074 0.000 1.447 178 M HN 0.653 nan 8.290 nan 0.000 0.407 179 E N 2.374 122.655 120.200 0.134 0.000 2.175 179 E HA 0.337 4.687 4.350 0.000 0.000 0.278 179 E C 0.657 177.288 176.600 0.052 0.000 0.969 179 E CA -0.348 56.138 56.400 0.144 0.000 0.796 179 E CB 1.265 31.096 29.700 0.218 0.000 1.104 179 E HN 0.714 nan 8.360 nan 0.000 0.395 180 I N 3.062 123.628 120.570 -0.008 0.000 2.227 180 I HA -0.323 3.848 4.170 0.000 0.000 0.250 180 I C 1.607 177.736 176.117 0.020 0.000 1.087 180 I CA 1.975 63.269 61.300 -0.011 0.000 1.352 180 I CB -0.059 37.915 38.000 -0.043 0.000 1.043 180 I HN 0.704 nan 8.210 nan 0.000 0.425 181 G N -0.124 108.696 108.800 0.033 0.000 3.192 181 G HA2 0.173 4.133 3.960 0.000 0.000 0.239 181 G HA3 0.173 4.133 3.960 0.000 0.000 0.239 181 G C 0.511 175.436 174.900 0.041 0.000 1.084 181 G CA -0.253 44.868 45.100 0.035 0.000 0.784 181 G HN 0.189 nan 8.290 nan 0.000 0.540 182 K N 0.156 120.584 120.400 0.048 0.000 2.312 182 K HA 0.412 4.732 4.320 0.000 0.000 0.236 182 K C -1.303 175.328 176.600 0.053 0.000 1.079 182 K CA -1.000 55.315 56.287 0.046 0.000 0.900 182 K CB 1.015 33.541 32.500 0.043 0.000 1.297 182 K HN -0.185 nan 8.250 nan 0.000 0.498 183 D N 0.760 121.190 120.400 0.050 0.000 2.341 183 D HA 0.212 4.852 4.640 0.000 0.000 0.245 183 D C -0.406 175.924 176.300 0.050 0.000 1.106 183 D CA 0.048 54.085 54.000 0.062 0.000 0.905 183 D CB 0.981 41.816 40.800 0.059 0.000 1.202 183 D HN 0.545 nan 8.370 nan 0.000 0.426 184 A N 1.854 124.715 122.820 0.067 0.000 2.425 184 A HA 0.322 4.642 4.320 0.000 0.000 0.249 184 A C 0.141 177.679 177.584 -0.075 0.000 1.084 184 A CA -0.330 51.702 52.037 -0.008 0.000 0.781 184 A CB 0.023 19.032 19.000 0.016 0.000 1.019 184 A HN 0.582 nan 8.150 nan 0.000 0.490 185 E N 1.861 121.975 120.200 -0.144 0.000 2.155 185 E HA 0.404 4.754 4.350 0.000 0.000 0.264 185 E C -1.477 174.987 176.600 -0.227 0.000 0.886 185 E CA -0.636 55.680 56.400 -0.139 0.000 0.752 185 E CB 1.080 30.722 29.700 -0.098 0.000 1.133 185 E HN 0.536 nan 8.360 nan 0.000 0.414 186 Y N 5.272 125.332 120.300 -0.400 0.000 2.383 186 Y HA 0.358 4.908 4.550 0.000 0.000 0.344 186 Y C -1.230 174.534 175.900 -0.225 0.000 0.986 186 Y CA -0.910 56.909 58.100 -0.468 0.000 1.175 186 Y CB 0.393 38.529 38.460 -0.540 0.000 1.152 186 Y HN 0.615 nan 8.280 nan 0.000 0.511 190 N N 3.066 121.710 118.700 -0.094 0.000 2.738 190 N HA -0.268 4.472 4.740 0.000 0.000 0.249 190 N C 0.124 175.635 175.510 0.001 0.000 1.047 190 N CA 1.252 54.281 53.050 -0.034 0.000 0.707 190 N CB -1.537 36.927 38.487 -0.039 0.000 0.937 190 N HN 0.742 nan 8.380 nan 0.000 0.545 191 Y N -0.142 120.090 120.300 -0.113 0.000 2.256 191 Y HA -0.026 4.524 4.550 0.000 0.000 0.288 191 Y C 0.555 176.418 175.900 -0.062 0.000 1.155 191 Y CA 1.181 59.224 58.100 -0.095 0.000 1.203 191 Y CB 0.316 38.720 38.460 -0.094 0.000 0.980 191 Y HN 0.306 nan 8.280 nan 0.000 0.530 192 L N 0.669 121.828 121.223 -0.107 0.000 2.410 192 L HA 0.330 4.670 4.340 0.000 0.000 0.270 192 L C -0.571 176.251 176.870 -0.080 0.000 0.983 192 L CA -0.606 54.133 54.840 -0.168 0.000 0.822 192 L CB 2.202 44.179 42.059 -0.136 0.000 1.285 192 L HN -0.017 nan 8.230 nan 0.000 0.409 193 T N -1.819 112.694 114.554 -0.068 0.000 3.410 193 T HA 0.313 4.663 4.350 0.000 0.000 0.328 193 T C -1.921 172.780 174.700 0.002 0.000 1.567 193 T CA -1.090 60.990 62.100 -0.033 0.000 1.626 193 T CB 0.611 69.461 68.868 -0.030 0.000 0.939 193 T HN 0.419 nan 8.240 nan 0.000 0.656 194 P HA 0.268 nan 4.420 nan 0.000 0.257 194 P C -0.259 177.160 177.300 0.198 0.000 1.325 194 P CA -0.171 63.014 63.100 0.141 0.000 0.850 194 P CB 0.166 32.022 31.700 0.260 0.000 1.324 195 N N 0.077 118.837 118.700 0.100 0.000 2.571 195 N HA 0.116 4.856 4.740 0.000 0.000 0.298 195 N C -0.516 175.031 175.510 0.061 0.000 1.671 195 N CA -0.187 52.927 53.050 0.107 0.000 0.900 195 N CB 1.594 40.116 38.487 0.059 0.000 1.365 195 N HN -0.079 nan 8.380 nan 0.000 0.493 196 V N 1.324 121.269 119.914 0.051 0.000 2.585 196 V HA 0.083 4.203 4.120 0.000 0.000 0.296 196 V C 1.291 177.407 176.094 0.036 0.000 1.035 196 V CA -0.156 62.163 62.300 0.033 0.000 1.084 196 V CB 0.878 32.715 31.823 0.023 0.000 0.953 196 V HN 0.174 nan 8.190 nan 0.000 0.483 197 R N 4.044 124.562 120.500 0.031 0.000 2.489 197 R HA 0.100 4.440 4.340 0.000 0.000 0.287 197 R C 0.620 176.936 176.300 0.027 0.000 1.053 197 R CA -0.181 55.938 56.100 0.031 0.000 1.036 197 R CB 0.560 30.877 30.300 0.028 0.000 0.966 197 R HN 0.968 nan 8.270 nan 0.000 0.432 198 E N 2.333 122.549 120.200 0.027 0.000 2.408 198 E HA -0.028 4.322 4.350 0.000 0.000 0.259 198 E C -0.548 176.065 176.600 0.022 0.000 1.110 198 E CA -0.452 55.960 56.400 0.021 0.000 0.929 198 E CB 0.608 30.320 29.700 0.019 0.000 0.971 198 E HN 0.479 nan 8.360 nan 0.000 0.438 199 E N 1.401 121.611 120.200 0.017 0.000 2.465 199 E HA -0.054 4.296 4.350 0.000 0.000 0.260 199 E C -0.352 176.262 176.600 0.024 0.000 0.980 199 E CA -0.117 56.293 56.400 0.017 0.000 0.927 199 E CB 0.628 30.333 29.700 0.008 0.000 0.934 199 E HN 0.265 nan 8.360 nan 0.000 0.459 200 K N 3.105 123.527 120.400 0.035 0.000 2.276 200 K HA -0.078 4.242 4.320 0.000 0.000 0.259 200 K C 0.746 177.369 176.600 0.038 0.000 1.001 200 K CA -0.077 56.245 56.287 0.059 0.000 0.927 200 K CB 0.634 33.196 32.500 0.102 0.000 0.969 200 K HN 0.520 nan 8.250 nan 0.000 0.490 201 Q N 1.281 121.112 119.800 0.052 0.000 2.230 201 Q HA -0.051 4.289 4.340 0.000 0.000 0.202 201 Q C 0.085 176.060 176.000 -0.043 0.000 0.963 201 Q CA 1.566 57.379 55.803 0.017 0.000 0.866 201 Q CB 0.278 29.040 28.738 0.040 0.000 0.931 201 Q HN 0.455 nan 8.270 nan 0.000 0.452 202 K N -1.664 118.682 120.400 -0.090 0.000 2.522 202 K HA 0.452 4.772 4.320 0.000 0.000 0.275 202 K C -1.501 174.857 176.600 -0.403 0.000 1.006 202 K CA -0.627 55.479 56.287 -0.301 0.000 0.890 202 K CB 1.733 33.938 32.500 -0.491 0.000 1.475 202 K HN -0.076 nan 8.250 nan 0.000 0.441 203 S N 0.900 116.328 115.700 -0.454 0.000 2.475 203 S HA 0.388 4.858 4.470 0.000 0.000 0.298 203 S C -0.600 173.649 174.600 -0.585 0.000 1.119 203 S CA -0.474 57.526 58.200 -0.334 0.000 1.085 203 S CB 0.448 63.538 63.200 -0.183 0.000 1.028 203 S HN 0.571 nan 8.310 nan 0.000 0.489 204 Y N 2.362 122.551 120.300 -0.185 0.000 2.524 204 Y HA 0.365 4.915 4.550 0.000 0.000 0.266 204 Y C 1.058 176.637 175.900 -0.535 0.000 1.180 204 Y CA -0.411 57.471 58.100 -0.362 0.000 1.244 204 Y CB 0.129 38.399 38.460 -0.316 0.000 1.125 204 Y HN 0.566 nan 8.280 nan 0.000 0.524 205 K N 1.421 121.698 120.400 -0.205 0.000 2.473 205 K HA -0.016 4.304 4.320 0.000 0.000 0.277 205 K C -0.873 175.630 176.600 -0.163 0.000 1.052 205 K CA 0.164 56.389 56.287 -0.103 0.000 1.114 205 K CB 0.028 32.499 32.500 -0.048 0.000 0.869 205 K HN 0.033 nan 8.250 nan 0.000 0.481 206 F N 5.599 125.575 119.950 0.043 0.000 2.371 206 F HA 0.274 4.801 4.527 0.000 0.000 0.329 206 F C -1.253 174.559 175.800 0.020 0.000 1.107 206 F CA -1.950 56.071 58.000 0.035 0.000 1.137 206 F CB 0.411 39.435 39.000 0.039 0.000 1.214 206 F HN 0.510 nan 8.300 nan 0.000 0.536 207 P HA 0.159 nan 4.420 nan 0.000 0.276 207 P C -0.804 176.565 177.300 0.115 0.000 1.235 207 P CA -0.396 62.776 63.100 0.120 0.000 0.772 207 P CB 0.600 32.355 31.700 0.092 0.000 0.871 208 R N 1.622 122.169 120.500 0.079 0.000 2.583 208 R HA 0.274 4.614 4.340 0.000 0.000 0.274 208 R C 1.369 177.692 176.300 0.039 0.000 0.998 208 R CA 0.929 57.063 56.100 0.056 0.000 1.081 208 R CB -0.452 29.872 30.300 0.041 0.000 0.940 208 R HN 0.882 nan 8.270 nan 0.000 0.413 209 G N 1.422 110.236 108.800 0.023 0.000 2.195 209 G HA2 -0.292 3.668 3.960 0.000 0.000 0.224 209 G HA3 -0.292 3.668 3.960 0.000 0.000 0.224 209 G C 0.972 175.872 174.900 0.001 0.000 0.990 209 G CA 0.317 45.423 45.100 0.010 0.000 0.639 209 G HN 0.588 nan 8.290 nan 0.000 0.514 210 T N 1.313 115.870 114.554 0.004 0.000 2.759 210 T HA 0.045 4.396 4.350 0.000 0.000 0.269 210 T C 1.373 176.027 174.700 -0.076 0.000 1.042 210 T CA 1.835 63.923 62.100 -0.020 0.000 1.140 210 T CB -0.162 68.696 68.868 -0.017 0.000 0.864 210 T HN 0.523 nan 8.240 nan 0.000 0.455 211 T N 2.410 116.907 114.554 -0.094 0.000 2.806 211 T HA 0.585 4.935 4.350 0.000 0.000 0.290 211 T C -0.020 174.646 174.700 -0.057 0.000 0.966 211 T CA -0.690 61.350 62.100 -0.100 0.000 1.060 211 T CB 1.214 70.013 68.868 -0.115 0.000 0.927 211 T HN 0.248 nan 8.240 nan 0.000 0.485 212 A N 3.779 126.570 122.820 -0.050 0.000 2.347 212 A HA 0.541 4.861 4.320 0.000 0.000 0.287 212 A C 0.117 177.684 177.584 -0.029 0.000 1.199 212 A CA -0.489 51.529 52.037 -0.032 0.000 0.851 212 A CB 0.001 18.985 19.000 -0.027 0.000 1.118 212 A HN 0.695 nan 8.150 nan 0.000 0.525 213 V N 4.466 124.367 119.914 -0.022 0.000 2.532 213 V HA 0.232 4.352 4.120 0.000 0.000 0.295 213 V C 1.082 177.168 176.094 -0.013 0.000 1.041 213 V CA -0.257 62.032 62.300 -0.018 0.000 0.926 213 V CB 1.541 33.355 31.823 -0.015 0.000 0.992 213 V HN 0.951 nan 8.190 nan 0.000 0.457 214 L N 2.564 123.779 121.223 -0.012 0.000 2.316 214 L HA 0.341 4.681 4.340 0.000 0.000 0.207 214 L C 0.844 177.710 176.870 -0.007 0.000 1.070 214 L CA 0.713 55.547 54.840 -0.009 0.000 0.820 214 L CB 0.246 42.299 42.059 -0.009 0.000 0.992 214 L HN 0.668 nan 8.230 nan 0.000 0.466 215 K N -0.166 120.230 120.400 -0.007 0.000 2.575 215 K HA 0.356 4.676 4.320 0.000 0.000 0.279 215 K C -1.541 175.056 176.600 -0.005 0.000 0.969 215 K CA -0.608 55.676 56.287 -0.005 0.000 0.868 215 K CB 2.636 35.133 32.500 -0.005 0.000 1.457 215 K HN -0.127 nan 8.250 nan 0.000 0.426 216 E N 0.876 121.074 120.200 -0.003 0.000 2.429 216 E HA 0.599 4.949 4.350 0.000 0.000 0.276 216 E C -1.952 174.647 176.600 -0.002 0.000 0.953 216 E CA -0.688 55.710 56.400 -0.003 0.000 0.787 216 E CB 2.022 31.721 29.700 -0.002 0.000 1.307 216 E HN 0.765 nan 8.360 nan 0.000 0.458 217 S N 1.667 117.367 115.700 -0.001 0.000 2.633 217 S HA 0.408 4.878 4.470 0.000 0.000 0.271 217 S C -1.221 173.379 174.600 0.001 0.000 1.112 217 S CA -0.977 57.223 58.200 -0.000 0.000 0.828 217 S CB 0.398 63.598 63.200 -0.000 0.000 1.086 217 S HN 0.401 nan 8.310 nan 0.000 0.461 218 I N 1.477 122.048 120.570 0.001 0.000 2.566 218 I HA 0.566 4.736 4.170 0.000 0.000 0.303 218 I C -0.229 175.889 176.117 0.002 0.000 0.983 218 I CA -0.804 60.497 61.300 0.002 0.000 1.235 218 I CB 1.586 39.587 38.000 0.002 0.000 1.386 218 I HN 0.624 nan 8.210 nan 0.000 0.494 219 V N 4.010 123.925 119.914 0.002 0.000 2.513 219 V HA 0.267 4.387 4.120 0.000 0.000 0.299 219 V C 0.045 176.140 176.094 0.002 0.000 1.035 219 V CA -0.911 61.390 62.300 0.002 0.000 0.889 219 V CB 1.847 33.671 31.823 0.002 0.000 0.988 219 V HN 0.742 nan 8.190 nan 0.000 0.440 220 N N 4.030 122.732 118.700 0.002 0.000 2.422 220 N HA 0.290 5.030 4.740 0.000 0.000 0.264 220 N C 0.383 175.894 175.510 0.002 0.000 1.063 220 N CA -0.230 52.822 53.050 0.002 0.000 0.959 220 N CB 0.747 39.235 38.487 0.002 0.000 1.087 220 N HN 0.526 nan 8.380 nan 0.000 0.483 221 I N 1.360 121.932 120.570 0.003 0.000 3.172 221 I HA 0.091 4.261 4.170 0.000 0.000 0.278 221 I C 0.338 176.457 176.117 0.003 0.000 1.174 221 I CA 0.130 61.431 61.300 0.003 0.000 1.445 221 I CB -0.846 37.156 38.000 0.004 0.000 1.175 221 I HN 0.453 nan 8.210 nan 0.000 0.447 222 C N 3.015 122.317 119.300 0.003 0.000 2.653 222 C HA 0.128 4.588 4.460 0.000 0.000 0.421 222 C C 0.870 175.861 174.990 0.002 0.000 1.334 222 C CA -0.790 58.230 59.018 0.003 0.000 1.885 222 C CB -0.574 27.168 27.740 0.003 0.000 2.645 222 C HN 0.514 nan 8.230 nan 0.000 0.601 223 D N 0.000 120.401 120.400 0.002 0.000 6.856 223 D HA 0.000 4.640 4.640 0.000 0.000 0.175 223 D CA 0.000 54.001 54.000 0.002 0.000 0.868 223 D CB 0.000 40.801 40.800 0.002 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683