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 2mha_1_C DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE CEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTCVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRCWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTCH VYHQGLPEPL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.673 174.900 -0.378 0.000 0.946 1 G CA 0.000 45.005 45.100 -0.159 0.000 0.502 2 P HA 0.519 nan 4.420 nan 0.000 0.279 2 P C -0.910 175.993 177.300 -0.660 0.000 1.252 2 P CA -0.326 62.486 63.100 -0.480 0.000 0.811 2 P CB 0.877 32.464 31.700 -0.189 0.000 1.035 3 H N -1.097 117.991 119.070 0.029 0.000 2.771 3 H HA 0.676 5.231 4.556 -0.001 0.000 0.344 3 H C -0.179 175.197 175.328 0.079 0.000 1.260 3 H CA -0.627 55.451 56.048 0.050 0.000 1.276 3 H CB 1.487 31.270 29.762 0.035 0.000 1.881 3 H HN 0.435 nan 8.280 nan 0.000 0.615 4 S N 0.660 116.516 115.700 0.260 0.000 2.564 4 S HA 0.496 4.965 4.470 -0.001 0.000 0.274 4 S C -1.081 173.658 174.600 0.232 0.000 1.124 4 S CA -0.869 57.470 58.200 0.231 0.000 0.869 4 S CB 2.294 65.644 63.200 0.249 0.000 1.105 4 S HN 0.352 nan 8.310 nan 0.000 0.472 5 L N 2.220 123.594 121.223 0.252 0.000 2.492 5 L HA 0.452 4.791 4.340 -0.001 0.000 0.259 5 L C -0.759 176.307 176.870 0.327 0.000 1.229 5 L CA -0.328 54.681 54.840 0.282 0.000 0.903 5 L CB 0.420 42.672 42.059 0.323 0.000 1.114 5 L HN 0.887 nan 8.230 nan 0.000 0.494 6 R N 1.843 122.522 120.500 0.298 0.000 2.604 6 R HA 0.707 5.046 4.340 -0.001 0.000 0.287 6 R C -1.499 174.936 176.300 0.225 0.000 0.970 6 R CA -0.758 55.505 56.100 0.270 0.000 0.946 6 R CB 1.357 31.730 30.300 0.121 0.000 1.127 6 R HN 0.295 nan 8.270 nan 0.000 0.473 7 Y N 1.378 121.835 120.300 0.261 0.000 2.326 7 Y HA 0.372 4.922 4.550 -0.001 0.000 0.329 7 Y C -0.921 175.095 175.900 0.193 0.000 0.973 7 Y CA -0.881 57.409 58.100 0.316 0.000 1.162 7 Y CB 1.536 40.172 38.460 0.293 0.000 1.147 7 Y HN 0.468 nan 8.280 nan 0.000 0.456 8 F N 2.979 123.127 119.950 0.328 0.000 2.404 8 F HA 0.566 5.092 4.527 -0.001 0.000 0.354 8 F C -0.205 175.677 175.800 0.137 0.000 1.122 8 F CA -0.974 57.137 58.000 0.186 0.000 1.080 8 F CB 1.087 40.150 39.000 0.104 0.000 1.131 8 F HN 0.074 nan 8.300 nan 0.000 0.471 9 V N 2.913 122.958 119.914 0.218 0.000 2.435 9 V HA 0.545 4.664 4.120 -0.001 0.000 0.290 9 V C -0.209 175.830 176.094 -0.092 0.000 1.030 9 V CA -0.574 61.732 62.300 0.009 0.000 0.881 9 V CB 1.799 33.605 31.823 -0.029 0.000 0.983 9 V HN 0.806 nan 8.190 nan 0.000 0.445 10 T N 2.852 117.292 114.554 -0.190 0.000 2.863 10 T HA 0.784 5.133 4.350 -0.001 0.000 0.285 10 T C -0.249 174.329 174.700 -0.204 0.000 1.009 10 T CA -0.541 61.458 62.100 -0.168 0.000 0.989 10 T CB 1.913 70.723 68.868 -0.097 0.000 1.004 10 T HN 0.932 nan 8.240 nan 0.000 0.455 11 A N 2.241 124.975 122.820 -0.144 0.000 3.007 11 A HA 0.608 4.928 4.320 -0.001 0.000 0.314 11 A C -0.387 177.182 177.584 -0.025 0.000 1.153 11 A CA -0.702 51.299 52.037 -0.059 0.000 0.780 11 A CB 0.217 19.115 19.000 -0.170 0.000 1.258 11 A HN 0.732 nan 8.150 nan 0.000 0.460 12 V N 1.312 121.216 119.914 -0.015 0.000 2.465 12 V HA 0.598 4.717 4.120 -0.001 0.000 0.279 12 V C 0.818 176.914 176.094 0.004 0.000 1.045 12 V CA -0.181 62.108 62.300 -0.019 0.000 0.938 12 V CB 1.268 33.068 31.823 -0.038 0.000 0.986 12 V HN 0.946 nan 8.190 nan 0.000 0.467 13 S N 4.489 120.194 115.700 0.009 0.000 2.409 13 S HA 0.527 4.996 4.470 -0.001 0.000 0.308 13 S C -0.087 174.507 174.600 -0.010 0.000 1.080 13 S CA -0.979 57.233 58.200 0.020 0.000 1.081 13 S CB 0.086 63.320 63.200 0.058 0.000 1.009 13 S HN 0.797 nan 8.310 nan 0.000 0.502 14 R N 3.892 124.387 120.500 -0.009 0.000 2.196 14 R HA 0.415 4.755 4.340 -0.001 0.000 0.340 14 R C -2.105 174.189 176.300 -0.010 0.000 1.043 14 R CA -1.834 54.254 56.100 -0.020 0.000 0.883 14 R CB -0.018 30.269 30.300 -0.021 0.000 1.078 14 R HN 0.343 nan 8.270 nan 0.000 0.462 15 P HA 0.018 nan 4.420 nan 0.000 0.230 15 P C 0.865 178.160 177.300 -0.009 0.000 1.168 15 P CA 0.592 63.688 63.100 -0.007 0.000 0.793 15 P CB 0.394 32.088 31.700 -0.009 0.000 0.851 16 G N 0.847 109.637 108.800 -0.017 0.000 2.575 16 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.215 16 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.215 16 G C 0.121 175.014 174.900 -0.013 0.000 1.262 16 G CA 0.480 45.570 45.100 -0.017 0.000 0.807 16 G HN 0.260 nan 8.290 nan 0.000 0.567 17 L N 0.267 121.482 121.223 -0.013 0.000 2.415 17 L HA 0.613 4.952 4.340 -0.001 0.000 0.268 17 L C 0.350 177.216 176.870 -0.007 0.000 0.984 17 L CA 0.762 55.596 54.840 -0.010 0.000 0.853 17 L CB 1.483 43.534 42.059 -0.012 0.000 1.215 17 L HN 0.855 nan 8.230 nan 0.000 0.419 18 G N 2.547 111.345 108.800 -0.002 0.000 2.582 18 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.222 18 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.222 18 G C -0.476 174.430 174.900 0.009 0.000 1.311 18 G CA -0.099 45.003 45.100 0.003 0.000 0.915 18 G HN 0.725 nan 8.290 nan 0.000 0.528 19 E N 0.470 120.680 120.200 0.016 0.000 2.585 19 E HA 0.363 4.713 4.350 -0.001 0.000 0.256 19 E C -1.398 175.220 176.600 0.031 0.000 1.383 19 E CA -0.553 55.862 56.400 0.026 0.000 1.029 19 E CB 0.226 29.947 29.700 0.034 0.000 1.044 19 E HN 0.225 nan 8.360 nan 0.000 0.595 20 P HA 0.026 nan 4.420 nan 0.000 0.291 20 P C -0.911 176.423 177.300 0.058 0.000 1.287 20 P CA 0.157 63.286 63.100 0.048 0.000 0.767 20 P CB 0.320 32.059 31.700 0.065 0.000 1.290 21 R N -0.535 120.001 120.500 0.059 0.000 2.711 21 R HA 0.520 4.859 4.340 -0.001 0.000 0.284 21 R C -1.996 174.382 176.300 0.130 0.000 0.968 21 R CA -0.636 55.503 56.100 0.065 0.000 0.924 21 R CB 0.364 30.671 30.300 0.012 0.000 1.162 21 R HN 0.447 nan 8.270 nan 0.000 0.465 22 Y N 4.037 124.348 120.300 0.019 0.000 2.317 22 Y HA 0.482 5.031 4.550 -0.001 0.000 0.325 22 Y C -1.670 174.299 175.900 0.115 0.000 1.066 22 Y CA -0.814 57.313 58.100 0.046 0.000 1.203 22 Y CB 1.272 39.798 38.460 0.109 0.000 1.127 22 Y HN 0.709 nan 8.280 nan 0.000 0.451 23 M N 4.067 123.364 119.600 -0.505 0.000 2.578 23 M HA 0.472 4.951 4.480 -0.001 0.000 0.321 23 M C -0.946 175.000 176.300 -0.589 0.000 1.182 23 M CA -0.287 54.775 55.300 -0.396 0.000 0.965 23 M CB 1.978 34.468 32.600 -0.183 0.000 1.694 23 M HN 0.578 nan 8.290 nan 0.000 0.461 24 E N 1.460 121.506 120.200 -0.256 0.000 2.409 24 E HA 0.462 4.812 4.350 -0.001 0.000 0.259 24 E C -1.836 174.852 176.600 0.147 0.000 0.932 24 E CA -0.354 56.009 56.400 -0.060 0.000 0.809 24 E CB 1.491 31.162 29.700 -0.049 0.000 1.341 24 E HN 0.482 nan 8.360 nan 0.000 0.405 25 V N 2.254 122.297 119.914 0.214 0.000 2.398 25 V HA 0.565 4.685 4.120 -0.001 0.000 0.286 25 V C 0.696 176.919 176.094 0.214 0.000 1.026 25 V CA -0.787 61.625 62.300 0.187 0.000 0.868 25 V CB 1.630 33.556 31.823 0.173 0.000 0.982 25 V HN 0.663 nan 8.190 nan 0.000 0.443 26 G N 3.111 111.830 108.800 -0.135 0.000 2.338 26 G HA2 0.534 4.494 3.960 -0.001 0.000 0.298 26 G HA3 0.534 4.494 3.960 -0.001 0.000 0.298 26 G C -1.364 173.428 174.900 -0.180 0.000 1.140 26 G CA -0.153 44.626 45.100 -0.535 0.000 0.860 26 G HN 0.561 nan 8.290 nan 0.000 0.470 27 Y N 1.463 121.869 120.300 0.177 0.000 2.326 27 Y HA 0.433 4.982 4.550 -0.001 0.000 0.329 27 Y C -0.226 175.853 175.900 0.297 0.000 0.973 27 Y CA -0.661 57.634 58.100 0.324 0.000 1.162 27 Y CB 2.640 41.312 38.460 0.353 0.000 1.147 27 Y HN 0.399 nan 8.280 nan 0.000 0.456 28 V N 5.401 125.499 119.914 0.307 0.000 2.378 28 V HA 0.400 4.520 4.120 -0.001 0.000 0.288 28 V C -0.256 175.963 176.094 0.209 0.000 1.016 28 V CA -0.186 62.169 62.300 0.090 0.000 0.840 28 V CB 0.717 32.372 31.823 -0.280 0.000 0.994 28 V HN 1.020 nan 8.190 nan 0.000 0.431 29 D N 4.261 124.799 120.400 0.230 0.000 3.955 29 D HA -0.197 4.443 4.640 -0.001 0.000 0.142 29 D C 0.146 176.635 176.300 0.316 0.000 0.877 29 D CA 1.876 56.029 54.000 0.256 0.000 1.100 29 D CB -0.370 40.571 40.800 0.234 0.000 0.533 29 D HN 0.732 nan 8.370 nan 0.000 0.546 30 D N 0.510 121.110 120.400 0.332 0.000 3.068 30 D HA 0.409 5.048 4.640 -0.001 0.000 0.327 30 D C -0.603 175.954 176.300 0.430 0.000 1.361 30 D CA 0.192 54.422 54.000 0.383 0.000 0.877 30 D CB 0.707 41.682 40.800 0.292 0.000 1.088 30 D HN 0.014 nan 8.370 nan 0.000 0.489 31 T N -0.198 114.601 114.554 0.408 0.000 2.883 31 T HA 0.352 4.701 4.350 -0.001 0.000 0.296 31 T C -1.037 173.702 174.700 0.064 0.000 1.117 31 T CA -0.595 61.654 62.100 0.248 0.000 1.006 31 T CB 2.640 71.659 68.868 0.251 0.000 1.191 31 T HN -0.071 nan 8.240 nan 0.000 0.508 32 E N 1.306 121.452 120.200 -0.091 0.000 2.129 32 E HA 0.415 4.764 4.350 -0.001 0.000 0.268 32 E C -0.168 176.381 176.600 -0.084 0.000 0.900 32 E CA -0.497 55.749 56.400 -0.257 0.000 0.755 32 E CB 0.509 29.979 29.700 -0.382 0.000 1.117 32 E HN 0.597 nan 8.360 nan 0.000 0.410 33 F N 4.089 123.865 119.950 -0.289 0.000 2.592 33 F HA 0.273 4.799 4.527 -0.001 0.000 0.280 33 F C -0.040 175.646 175.800 -0.190 0.000 1.083 33 F CA -0.264 57.520 58.000 -0.360 0.000 1.365 33 F CB 0.142 38.882 39.000 -0.433 0.000 1.100 33 F HN 0.095 nan 8.300 nan 0.000 0.633 34 V N -0.257 119.327 119.914 -0.549 0.000 2.789 34 V HA 0.738 4.858 4.120 -0.001 0.000 0.311 34 V C -0.977 175.115 176.094 -0.005 0.000 1.073 34 V CA -0.906 61.248 62.300 -0.244 0.000 0.921 34 V CB 1.925 33.480 31.823 -0.446 0.000 1.009 34 V HN 0.493 nan 8.190 nan 0.000 0.426 35 R N 3.408 124.022 120.500 0.190 0.000 2.604 35 R HA 0.557 4.896 4.340 -0.001 0.000 0.281 35 R C -2.659 173.599 176.300 -0.070 0.000 1.020 35 R CA -0.578 55.552 56.100 0.049 0.000 0.899 35 R CB 2.202 32.476 30.300 -0.044 0.000 1.205 35 R HN 0.942 nan 8.270 nan 0.000 0.450 36 F N 4.103 123.825 119.950 -0.380 0.000 2.577 36 F HA 0.352 4.878 4.527 -0.001 0.000 0.344 36 F C -1.132 174.489 175.800 -0.299 0.000 1.145 36 F CA -0.814 56.875 58.000 -0.519 0.000 0.996 36 F CB 1.166 39.657 39.000 -0.848 0.000 1.248 36 F HN 0.386 nan 8.300 nan 0.000 0.447 37 D N 3.764 123.857 120.400 -0.512 0.000 2.414 37 D HA 0.153 4.792 4.640 -0.001 0.000 0.232 37 D C -0.512 175.504 176.300 -0.473 0.000 1.070 37 D CA 0.012 53.805 54.000 -0.345 0.000 0.839 37 D CB 1.608 42.271 40.800 -0.228 0.000 1.079 37 D HN 0.424 nan 8.370 nan 0.000 0.521 38 S N 3.184 118.744 115.700 -0.232 0.000 3.483 38 S HA 0.272 4.741 4.470 -0.001 0.000 0.274 38 S C 0.271 174.848 174.600 -0.038 0.000 1.289 38 S CA -0.267 57.872 58.200 -0.102 0.000 0.938 38 S CB 0.525 63.885 63.200 0.266 0.000 1.453 38 S HN 0.548 nan 8.310 nan 0.000 0.494 39 D N 1.667 122.006 120.400 -0.102 0.000 1.149 39 D HA -0.032 4.607 4.640 -0.001 0.000 0.854 39 D C 0.376 176.619 176.300 -0.094 0.000 0.417 39 D CA 0.196 54.153 54.000 -0.071 0.000 1.373 39 D CB -0.506 40.259 40.800 -0.059 0.000 1.015 39 D HN 0.676 nan 8.370 nan 0.000 0.406 40 A N 2.665 125.404 122.820 -0.135 0.000 2.526 40 A HA 0.122 4.442 4.320 -0.001 0.000 0.267 40 A C 1.271 178.776 177.584 -0.133 0.000 1.095 40 A CA 1.146 53.100 52.037 -0.139 0.000 0.775 40 A CB -0.363 18.532 19.000 -0.176 0.000 1.036 40 A HN 0.391 nan 8.150 nan 0.000 0.510 41 E N 2.070 122.212 120.200 -0.096 0.000 2.614 41 E HA -0.311 4.038 4.350 -0.001 0.000 0.253 41 E C 0.403 176.958 176.600 -0.076 0.000 1.236 41 E CA 2.076 58.430 56.400 -0.076 0.000 0.930 41 E CB -0.606 29.055 29.700 -0.065 0.000 0.794 41 E HN 0.748 nan 8.360 nan 0.000 0.492 42 N N -0.304 118.335 118.700 -0.101 0.000 3.357 42 N HA 0.098 4.838 4.740 -0.001 0.000 0.206 42 N C -2.906 172.513 175.510 -0.153 0.000 1.458 42 N CA -1.284 51.709 53.050 -0.095 0.000 0.776 42 N CB 0.880 39.322 38.487 -0.074 0.000 1.626 42 N HN -0.122 nan 8.380 nan 0.000 0.644 43 P HA 0.125 nan 4.420 nan 0.000 0.263 43 P C -0.819 176.248 177.300 -0.390 0.000 1.247 43 P CA 0.402 63.262 63.100 -0.401 0.000 0.876 43 P CB 0.299 31.759 31.700 -0.399 0.000 0.928 44 R N 2.200 122.472 120.500 -0.379 0.000 2.837 44 R HA 0.429 4.768 4.340 -0.001 0.000 0.271 44 R C -0.652 175.613 176.300 -0.058 0.000 0.993 44 R CA -0.936 55.092 56.100 -0.119 0.000 0.931 44 R CB 1.415 31.703 30.300 -0.021 0.000 1.206 44 R HN 0.230 nan 8.270 nan 0.000 0.474 45 Y N 1.074 121.544 120.300 0.283 0.000 2.425 45 Y HA 0.162 4.712 4.550 -0.001 0.000 0.331 45 Y C -0.013 176.043 175.900 0.259 0.000 1.157 45 Y CA 0.728 59.055 58.100 0.379 0.000 1.372 45 Y CB 0.893 39.657 38.460 0.506 0.000 1.253 45 Y HN 0.444 nan 8.280 nan 0.000 0.536 46 E N 4.961 125.412 120.200 0.418 0.000 2.366 46 E HA 0.414 4.764 4.350 -0.001 0.000 0.278 46 E C -2.923 173.756 176.600 0.131 0.000 0.923 46 E CA -2.421 54.011 56.400 0.053 0.000 0.761 46 E CB 2.149 31.797 29.700 -0.087 0.000 1.231 46 E HN 0.128 nan 8.360 nan 0.000 0.443 47 P HA 0.283 nan 4.420 nan 0.000 0.227 47 P C -0.150 177.105 177.300 -0.074 0.000 1.815 47 P CA -0.406 62.740 63.100 0.077 0.000 1.134 47 P CB 0.372 32.068 31.700 -0.007 0.000 1.795 48 R N 1.568 122.013 120.500 -0.092 0.000 2.455 48 R HA 0.153 4.493 4.340 -0.001 0.000 0.211 48 R C 0.529 176.718 176.300 -0.185 0.000 1.143 48 R CA 0.448 56.465 56.100 -0.138 0.000 1.110 48 R CB -0.499 29.716 30.300 -0.142 0.000 0.819 48 R HN 0.419 nan 8.270 nan 0.000 0.485 49 A N -0.713 121.946 122.820 -0.268 0.000 2.589 49 A HA 0.367 4.687 4.320 -0.001 0.000 0.296 49 A C 0.510 177.851 177.584 -0.405 0.000 1.062 49 A CA -0.750 51.057 52.037 -0.383 0.000 0.686 49 A CB 1.211 19.834 19.000 -0.629 0.000 1.282 49 A HN 0.083 nan 8.150 nan 0.000 0.404 50 R N 1.017 121.365 120.500 -0.254 0.000 2.112 50 R HA -0.174 4.166 4.340 -0.001 0.000 0.242 50 R C 1.720 178.000 176.300 -0.034 0.000 1.137 50 R CA 2.630 58.671 56.100 -0.098 0.000 0.944 50 R CB -0.233 30.073 30.300 0.009 0.000 0.857 50 R HN 0.930 nan 8.270 nan 0.000 0.435 51 W N -0.430 120.929 121.300 0.098 0.000 2.747 51 W HA -0.100 4.559 4.660 -0.001 0.000 0.244 51 W C 1.100 177.708 176.519 0.148 0.000 1.270 51 W CA 0.044 57.452 57.345 0.106 0.000 1.333 51 W CB -0.383 29.125 29.460 0.080 0.000 1.139 51 W HN 0.115 nan 8.180 nan 0.000 0.662 52 M N 1.432 121.060 119.600 0.047 0.000 2.357 52 M HA 0.019 4.498 4.480 -0.001 0.000 0.266 52 M C 2.074 178.620 176.300 0.410 0.000 1.095 52 M CA 1.562 57.011 55.300 0.247 0.000 1.156 52 M CB -0.557 32.124 32.600 0.136 0.000 1.365 52 M HN -0.093 nan 8.290 nan 0.000 0.447 53 E N -0.233 120.138 120.200 0.286 0.000 2.354 53 E HA -0.363 3.986 4.350 -0.001 0.000 0.214 53 E C 1.744 178.526 176.600 0.302 0.000 1.072 53 E CA 1.728 58.263 56.400 0.225 0.000 0.855 53 E CB -0.007 29.748 29.700 0.092 0.000 0.742 53 E HN 0.514 nan 8.360 nan 0.000 0.475 54 Q N 0.851 120.834 119.800 0.304 0.000 1.956 54 Q HA -0.130 4.209 4.340 -0.001 0.000 0.208 54 Q C 0.180 176.362 176.000 0.303 0.000 0.998 54 Q CA 1.194 57.155 55.803 0.263 0.000 0.855 54 Q CB -0.234 28.648 28.738 0.240 0.000 0.928 54 Q HN 0.156 nan 8.270 nan 0.000 0.418 55 E N 0.404 120.791 120.200 0.312 0.000 2.966 55 E HA 0.073 4.423 4.350 -0.001 0.000 0.254 55 E C 0.097 176.950 176.600 0.421 0.000 0.923 55 E CA 0.695 57.253 56.400 0.263 0.000 0.960 55 E CB 0.023 29.711 29.700 -0.020 0.000 0.901 55 E HN 0.338 nan 8.360 nan 0.000 0.525 56 G N 4.383 113.365 108.800 0.305 0.000 2.699 56 G HA2 0.062 4.021 3.960 -0.001 0.000 0.246 56 G HA3 0.062 4.021 3.960 -0.001 0.000 0.246 56 G C -1.585 173.558 174.900 0.405 0.000 1.219 56 G CA -1.109 44.179 45.100 0.314 0.000 0.866 56 G HN 0.443 nan 8.290 nan 0.000 0.572 57 P HA -0.012 nan 4.420 nan 0.000 0.247 57 P C 0.795 178.265 177.300 0.283 0.000 1.215 57 P CA 1.006 64.336 63.100 0.384 0.000 0.752 57 P CB 0.214 32.058 31.700 0.240 0.000 0.927 58 E N -2.664 117.671 120.200 0.225 0.000 2.206 58 E HA -0.072 4.278 4.350 -0.001 0.000 0.195 58 E C 1.556 178.188 176.600 0.052 0.000 0.935 58 E CA 0.164 56.645 56.400 0.136 0.000 0.875 58 E CB -0.534 29.243 29.700 0.128 0.000 0.841 58 E HN 0.186 nan 8.360 nan 0.000 0.477 59 Y N 0.113 120.345 120.300 -0.113 0.000 2.128 59 Y HA -0.300 4.250 4.550 -0.001 0.000 0.284 59 Y C 1.330 176.966 175.900 -0.439 0.000 1.154 59 Y CA 1.857 59.731 58.100 -0.376 0.000 1.149 59 Y CB -0.364 37.715 38.460 -0.635 0.000 0.976 59 Y HN 0.074 nan 8.280 nan 0.000 0.505 60 W N 0.452 121.801 121.300 0.081 0.000 2.309 60 W HA -0.186 4.473 4.660 -0.001 0.000 0.326 60 W C 2.496 179.022 176.519 0.012 0.000 1.222 60 W CA 1.431 58.809 57.345 0.054 0.000 1.237 60 W CB -1.161 28.393 29.460 0.157 0.000 1.180 60 W HN -0.041 nan 8.180 nan 0.000 0.456 61 E N 0.381 120.723 120.200 0.237 0.000 2.301 61 E HA -0.241 4.109 4.350 -0.001 0.000 0.202 61 E C 1.897 178.525 176.600 0.046 0.000 1.017 61 E CA 1.483 57.968 56.400 0.140 0.000 0.831 61 E CB -0.128 29.651 29.700 0.131 0.000 0.742 61 E HN 0.017 nan 8.360 nan 0.000 0.491 62 R N -0.236 120.231 120.500 -0.054 0.000 2.075 62 R HA 0.103 4.442 4.340 -0.001 0.000 0.220 62 R C 2.119 178.340 176.300 -0.131 0.000 1.118 62 R CA 1.101 57.143 56.100 -0.097 0.000 0.986 62 R CB -0.239 29.974 30.300 -0.144 0.000 0.884 62 R HN 0.117 nan 8.270 nan 0.000 0.439 63 E N 0.034 120.074 120.200 -0.268 0.000 2.077 63 E HA -0.127 4.223 4.350 -0.001 0.000 0.193 63 E C 1.814 178.519 176.600 0.175 0.000 0.989 63 E CA 1.894 58.142 56.400 -0.254 0.000 0.800 63 E CB -0.331 28.882 29.700 -0.811 0.000 0.746 63 E HN 0.347 nan 8.360 nan 0.000 0.452 64 T N 1.943 116.667 114.554 0.283 0.000 2.708 64 T HA -0.231 4.119 4.350 -0.001 0.000 0.266 64 T C 2.001 176.825 174.700 0.206 0.000 1.037 64 T CA 1.872 64.202 62.100 0.383 0.000 1.146 64 T CB -0.329 68.750 68.868 0.351 0.000 0.865 64 T HN 0.357 nan 8.240 nan 0.000 0.435 65 Q N 0.986 120.854 119.800 0.113 0.000 2.369 65 Q HA 0.064 4.404 4.340 -0.001 0.000 0.206 65 Q C 2.016 178.009 176.000 -0.012 0.000 0.963 65 Q CA 1.047 56.882 55.803 0.053 0.000 0.894 65 Q CB -0.173 28.589 28.738 0.040 0.000 0.965 65 Q HN 0.245 nan 8.270 nan 0.000 0.475 66 K N 1.230 121.611 120.400 -0.032 0.000 1.991 66 K HA -0.124 4.195 4.320 -0.001 0.000 0.212 66 K C 2.105 178.633 176.600 -0.121 0.000 1.049 66 K CA 1.872 58.112 56.287 -0.079 0.000 0.932 66 K CB -0.643 31.802 32.500 -0.092 0.000 0.717 66 K HN 0.373 nan 8.250 nan 0.000 0.441 67 A N 0.984 123.690 122.820 -0.190 0.000 1.858 67 A HA -0.228 4.092 4.320 -0.001 0.000 0.216 67 A C 1.915 179.185 177.584 -0.522 0.000 1.190 67 A CA 2.037 53.769 52.037 -0.508 0.000 0.617 67 A CB -0.515 17.670 19.000 -1.359 0.000 0.827 67 A HN 0.302 nan 8.150 nan 0.000 0.443 68 K N -0.726 119.496 120.400 -0.296 0.000 2.074 68 K HA -0.140 4.180 4.320 -0.001 0.000 0.209 68 K C 2.105 178.624 176.600 -0.134 0.000 1.048 68 K CA 1.276 57.533 56.287 -0.051 0.000 0.926 68 K CB -0.541 32.030 32.500 0.118 0.000 0.713 68 K HN 0.481 nan 8.250 nan 0.000 0.444 69 G N 1.590 110.315 108.800 -0.126 0.000 2.418 69 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.217 69 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.217 69 G C 1.306 176.099 174.900 -0.178 0.000 1.158 69 G CA 0.677 45.705 45.100 -0.120 0.000 0.771 69 G HN 0.237 nan 8.290 nan 0.000 0.545 70 N N 0.535 119.107 118.700 -0.213 0.000 2.104 70 N HA -0.127 4.613 4.740 -0.001 0.000 0.190 70 N C 2.104 177.415 175.510 -0.332 0.000 1.024 70 N CA 1.353 54.272 53.050 -0.218 0.000 0.853 70 N CB -0.230 38.231 38.487 -0.043 0.000 1.008 70 N HN 0.618 nan 8.380 nan 0.000 0.424 71 E N 1.283 121.074 120.200 -0.683 0.000 2.033 71 E HA -0.265 4.084 4.350 -0.001 0.000 0.199 71 E C 1.687 178.129 176.600 -0.263 0.000 1.011 71 E CA 1.430 57.313 56.400 -0.862 0.000 0.815 71 E CB -0.049 29.311 29.700 -0.567 0.000 0.755 71 E HN 0.167 nan 8.360 nan 0.000 0.451 72 Q N 0.146 119.840 119.800 -0.178 0.000 2.364 72 Q HA -0.074 4.265 4.340 -0.001 0.000 0.209 72 Q C 2.053 177.998 176.000 -0.091 0.000 0.977 72 Q CA 1.504 57.253 55.803 -0.090 0.000 0.885 72 Q CB 0.083 28.781 28.738 -0.066 0.000 0.941 72 Q HN 0.212 nan 8.270 nan 0.000 0.464 73 S N -0.717 114.888 115.700 -0.159 0.000 2.383 73 S HA -0.062 4.408 4.470 -0.001 0.000 0.227 73 S C 1.172 175.641 174.600 -0.219 0.000 1.026 73 S CA 0.862 58.925 58.200 -0.229 0.000 0.981 73 S CB -0.174 62.786 63.200 -0.400 0.000 0.818 73 S HN 0.376 nan 8.310 nan 0.000 0.472 74 F N 1.484 121.374 119.950 -0.101 0.000 2.512 74 F HA 0.230 4.756 4.527 -0.001 0.000 0.296 74 F C 2.357 178.131 175.800 -0.044 0.000 1.110 74 F CA 0.132 58.097 58.000 -0.058 0.000 1.446 74 F CB -0.249 38.722 39.000 -0.048 0.000 1.092 74 F HN 0.032 nan 8.300 nan 0.000 0.554 75 R N 0.790 121.354 120.500 0.106 0.000 2.083 75 R HA -0.161 4.179 4.340 -0.001 0.000 0.237 75 R C 1.947 178.266 176.300 0.032 0.000 1.137 75 R CA 2.054 58.189 56.100 0.058 0.000 0.951 75 R CB -0.503 29.812 30.300 0.023 0.000 0.851 75 R HN 0.211 nan 8.270 nan 0.000 0.434 76 V N 0.982 120.898 119.914 0.003 0.000 2.594 76 V HA -0.184 3.936 4.120 -0.001 0.000 0.253 76 V C 1.675 177.752 176.094 -0.028 0.000 1.069 76 V CA 1.788 64.074 62.300 -0.022 0.000 1.082 76 V CB -0.550 31.249 31.823 -0.039 0.000 0.680 76 V HN 0.276 nan 8.190 nan 0.000 0.469 77 D N 0.295 120.705 120.400 0.016 0.000 2.123 77 D HA -0.046 4.593 4.640 -0.001 0.000 0.200 77 D C 2.094 178.389 176.300 -0.008 0.000 0.976 77 D CA 1.116 55.135 54.000 0.030 0.000 0.831 77 D CB -0.045 40.870 40.800 0.192 0.000 0.974 77 D HN 0.364 nan 8.370 nan 0.000 0.469 78 L N 0.329 121.580 121.223 0.047 0.000 2.131 78 L HA -0.038 4.302 4.340 -0.001 0.000 0.206 78 L C 2.500 179.363 176.870 -0.013 0.000 1.087 78 L CA 0.756 55.624 54.840 0.047 0.000 0.767 78 L CB -0.041 42.082 42.059 0.107 0.000 0.917 78 L HN -0.086 nan 8.230 nan 0.000 0.441 79 R N -0.646 119.840 120.500 -0.023 0.000 2.094 79 R HA -0.160 4.179 4.340 -0.001 0.000 0.239 79 R C 2.193 178.416 176.300 -0.128 0.000 1.137 79 R CA 2.058 58.128 56.100 -0.049 0.000 0.943 79 R CB -1.147 29.129 30.300 -0.041 0.000 0.850 79 R HN 0.348 nan 8.270 nan 0.000 0.433 80 T N 2.113 116.547 114.554 -0.201 0.000 2.643 80 T HA -0.082 4.267 4.350 -0.001 0.000 0.264 80 T C 1.936 176.294 174.700 -0.569 0.000 1.045 80 T CA 1.017 62.883 62.100 -0.389 0.000 1.155 80 T CB -0.282 68.322 68.868 -0.441 0.000 0.863 80 T HN 0.059 nan 8.240 nan 0.000 0.420 81 L N 0.912 121.822 121.223 -0.522 0.000 2.089 81 L HA -0.136 4.204 4.340 -0.001 0.000 0.213 81 L C 2.518 179.297 176.870 -0.151 0.000 1.079 81 L CA 1.435 55.997 54.840 -0.464 0.000 0.758 81 L CB -1.211 40.434 42.059 -0.690 0.000 0.891 81 L HN 0.324 nan 8.230 nan 0.000 0.433 82 L N 0.218 121.355 121.223 -0.144 0.000 1.957 82 L HA -0.229 4.110 4.340 -0.001 0.000 0.228 82 L C 2.492 179.348 176.870 -0.023 0.000 1.086 82 L CA 2.298 57.103 54.840 -0.058 0.000 0.796 82 L CB -0.939 41.099 42.059 -0.034 0.000 0.900 82 L HN 0.267 nan 8.230 nan 0.000 0.439 83 G N -1.502 107.249 108.800 -0.080 0.000 2.513 83 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.219 83 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.219 83 G C 1.215 176.115 174.900 -0.000 0.000 1.160 83 G CA 1.316 46.383 45.100 -0.054 0.000 0.767 83 G HN 0.490 nan 8.290 nan 0.000 0.571 84 Y N -0.012 120.246 120.300 -0.071 0.000 2.049 84 Y HA -0.118 4.431 4.550 -0.001 0.000 0.277 84 Y C 2.682 178.477 175.900 -0.176 0.000 1.143 84 Y CA 0.771 58.758 58.100 -0.188 0.000 1.115 84 Y CB -1.465 36.751 38.460 -0.408 0.000 0.975 84 Y HN 0.263 nan 8.280 nan 0.000 0.487 85 Y N 0.361 120.727 120.300 0.109 0.000 2.446 85 Y HA -0.186 4.363 4.550 -0.001 0.000 0.287 85 Y C 0.974 176.899 175.900 0.042 0.000 1.159 85 Y CA 1.293 59.431 58.100 0.063 0.000 1.297 85 Y CB -0.490 37.986 38.460 0.027 0.000 0.974 85 Y HN 0.261 nan 8.280 nan 0.000 0.557 86 N N 1.363 120.159 118.700 0.161 0.000 2.411 86 N HA -0.219 4.521 4.740 -0.001 0.000 0.286 86 N C -1.021 174.551 175.510 0.104 0.000 1.382 86 N CA 0.444 53.555 53.050 0.102 0.000 0.630 86 N CB -0.883 37.652 38.487 0.081 0.000 0.904 86 N HN 0.552 nan 8.380 nan 0.000 0.516 87 Q N 0.738 120.584 119.800 0.077 0.000 2.397 87 Q HA 0.513 4.852 4.340 -0.001 0.000 0.275 87 Q C -0.302 175.741 176.000 0.073 0.000 1.090 87 Q CA -0.564 55.278 55.803 0.065 0.000 0.809 87 Q CB 1.766 30.492 28.738 -0.019 0.000 1.362 87 Q HN 0.548 nan 8.270 nan 0.000 0.431 88 S N 0.744 116.505 115.700 0.102 0.000 2.596 88 S HA 0.123 4.592 4.470 -0.001 0.000 0.260 88 S C 0.205 174.871 174.600 0.111 0.000 1.336 88 S CA 0.029 58.284 58.200 0.091 0.000 0.993 88 S CB 0.523 63.773 63.200 0.083 0.000 0.923 88 S HN 0.547 nan 8.310 nan 0.000 0.567 89 K N 1.537 121.983 120.400 0.076 0.000 2.372 89 K HA 0.294 4.614 4.320 -0.001 0.000 0.200 89 K C 1.631 178.262 176.600 0.052 0.000 1.022 89 K CA 0.483 56.812 56.287 0.071 0.000 1.125 89 K CB -0.298 32.227 32.500 0.042 0.000 0.855 89 K HN 0.606 nan 8.250 nan 0.000 0.524 90 G N 0.702 109.529 108.800 0.045 0.000 2.394 90 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.214 90 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.214 90 G C 0.840 175.716 174.900 -0.040 0.000 1.176 90 G CA 0.470 45.574 45.100 0.006 0.000 0.786 90 G HN 0.390 nan 8.290 nan 0.000 0.533 91 G N -0.514 108.239 108.800 -0.079 0.000 2.616 91 G HA2 0.384 4.343 3.960 -0.001 0.000 0.268 91 G HA3 0.384 4.343 3.960 -0.001 0.000 0.268 91 G C -0.131 174.596 174.900 -0.287 0.000 1.213 91 G CA 0.355 45.291 45.100 -0.273 0.000 0.926 91 G HN 0.356 nan 8.290 nan 0.000 0.523 92 S N -0.712 114.774 115.700 -0.355 0.000 2.554 92 S HA 0.541 5.011 4.470 -0.001 0.000 0.278 92 S C -0.723 173.593 174.600 -0.474 0.000 1.242 92 S CA -0.692 57.345 58.200 -0.271 0.000 1.051 92 S CB 0.325 63.418 63.200 -0.179 0.000 0.986 92 S HN 0.553 nan 8.310 nan 0.000 0.502 93 H N 1.914 120.926 119.070 -0.096 0.000 2.947 93 H HA 0.309 4.864 4.556 -0.001 0.000 0.354 93 H C -0.650 174.560 175.328 -0.196 0.000 1.085 93 H CA -0.547 55.379 56.048 -0.203 0.000 1.253 93 H CB 1.539 31.198 29.762 -0.172 0.000 1.757 93 H HN 0.624 nan 8.280 nan 0.000 0.523 94 T N 2.739 117.182 114.554 -0.184 0.000 2.928 94 T HA 0.584 4.934 4.350 -0.001 0.000 0.284 94 T C 0.812 175.454 174.700 -0.097 0.000 1.008 94 T CA -0.748 61.278 62.100 -0.124 0.000 1.057 94 T CB 1.298 70.091 68.868 -0.125 0.000 1.018 94 T HN 0.343 nan 8.240 nan 0.000 0.493 95 I N 1.968 122.518 120.570 -0.034 0.000 2.439 95 I HA 0.307 4.477 4.170 -0.001 0.000 0.285 95 I C -0.377 175.677 176.117 -0.105 0.000 1.021 95 I CA -0.754 60.541 61.300 -0.008 0.000 1.091 95 I CB 1.834 39.852 38.000 0.030 0.000 1.242 95 I HN 0.536 nan 8.210 nan 0.000 0.439 96 Q N 4.806 124.569 119.800 -0.062 0.000 2.345 96 Q HA 0.800 5.139 4.340 -0.001 0.000 0.268 96 Q C -1.245 174.730 176.000 -0.042 0.000 1.054 96 Q CA -0.815 54.962 55.803 -0.044 0.000 0.835 96 Q CB 3.620 32.371 28.738 0.022 0.000 1.339 96 Q HN 0.377 nan 8.270 nan 0.000 0.447 97 V N 2.325 122.231 119.914 -0.013 0.000 2.971 97 V HA 0.550 4.670 4.120 -0.001 0.000 0.309 97 V C -0.864 175.298 176.094 0.113 0.000 1.130 97 V CA -0.663 61.654 62.300 0.028 0.000 0.964 97 V CB 2.330 34.114 31.823 -0.066 0.000 1.029 97 V HN 0.675 nan 8.190 nan 0.000 0.427 98 I N 1.595 122.253 120.570 0.146 0.000 2.846 98 I HA 0.768 4.938 4.170 -0.001 0.000 0.307 98 I C -0.412 175.813 176.117 0.181 0.000 1.053 98 I CA -0.318 60.990 61.300 0.013 0.000 1.050 98 I CB 2.518 40.457 38.000 -0.101 0.000 1.239 98 I HN 0.659 nan 8.210 nan 0.000 0.439 99 S N 1.312 117.121 115.700 0.181 0.000 2.543 99 S HA 0.840 5.309 4.470 -0.001 0.000 0.274 99 S C -0.712 174.112 174.600 0.372 0.000 1.149 99 S CA -0.704 57.701 58.200 0.341 0.000 0.866 99 S CB 2.417 65.863 63.200 0.410 0.000 1.111 99 S HN 1.122 nan 8.310 nan 0.000 0.457 100 G N 0.340 109.370 108.800 0.385 0.000 2.376 100 G HA2 0.441 4.400 3.960 -0.001 0.000 0.302 100 G HA3 0.441 4.400 3.960 -0.001 0.000 0.302 100 G C -0.729 174.242 174.900 0.118 0.000 1.586 100 G CA -0.217 45.082 45.100 0.331 0.000 0.907 100 G HN 1.449 nan 8.290 nan 0.000 0.655 101 C N -0.254 119.084 119.300 0.064 0.000 2.366 101 C HA 0.902 5.361 4.460 -0.001 0.000 0.345 101 C C 0.136 175.095 174.990 -0.052 0.000 1.209 101 C CA -0.942 58.036 59.018 -0.067 0.000 2.050 101 C CB 1.266 28.981 27.740 -0.041 0.000 2.359 101 C HN 0.942 nan 8.230 nan 0.000 0.527 102 E N 1.653 121.763 120.200 -0.151 0.000 2.101 102 E HA 0.507 4.856 4.350 -0.001 0.000 0.260 102 E C -1.125 175.453 176.600 -0.037 0.000 0.897 102 E CA -0.371 55.995 56.400 -0.058 0.000 0.744 102 E CB 1.010 30.670 29.700 -0.066 0.000 1.140 102 E HN 0.692 nan 8.360 nan 0.000 0.419 103 V N 4.315 124.242 119.914 0.022 0.000 2.304 103 V HA 0.534 4.654 4.120 -0.001 0.000 0.262 103 V C 0.544 176.641 176.094 0.005 0.000 1.061 103 V CA -0.305 62.009 62.300 0.023 0.000 0.872 103 V CB 0.929 32.790 31.823 0.063 0.000 1.077 103 V HN 0.683 nan 8.190 nan 0.000 0.480 104 G N 2.292 111.070 108.800 -0.037 0.000 2.530 104 G HA2 0.585 4.544 3.960 -0.001 0.000 0.316 104 G HA3 0.585 4.544 3.960 -0.001 0.000 0.316 104 G C -0.060 174.804 174.900 -0.060 0.000 1.298 104 G CA 0.428 45.480 45.100 -0.080 0.000 0.948 104 G HN 0.682 nan 8.290 nan 0.000 0.486 105 S N 1.077 116.732 115.700 -0.076 0.000 4.156 105 S HA -0.216 4.254 4.470 -0.001 0.000 0.623 105 S C 0.157 174.741 174.600 -0.026 0.000 1.870 105 S CA 0.950 59.116 58.200 -0.056 0.000 4.247 105 S CB -1.281 61.886 63.200 -0.055 0.000 0.202 105 S HN 0.740 nan 8.310 nan 0.000 0.460 106 D N 3.390 123.774 120.400 -0.027 0.000 2.498 106 D HA 0.405 5.045 4.640 -0.001 0.000 0.229 106 D C 1.359 177.648 176.300 -0.020 0.000 1.188 106 D CA 1.024 55.011 54.000 -0.021 0.000 1.028 106 D CB -0.315 40.471 40.800 -0.023 0.000 1.087 106 D HN 0.942 nan 8.370 nan 0.000 0.510 107 G N 2.847 111.639 108.800 -0.013 0.000 2.524 107 G HA2 -0.405 3.555 3.960 -0.001 0.000 0.252 107 G HA3 -0.405 3.555 3.960 -0.001 0.000 0.252 107 G C 0.934 175.824 174.900 -0.015 0.000 0.990 107 G CA 0.847 45.940 45.100 -0.012 0.000 0.653 107 G HN 0.421 nan 8.290 nan 0.000 0.576 108 R N -0.906 119.581 120.500 -0.021 0.000 2.517 108 R HA 0.699 5.039 4.340 -0.001 0.000 0.250 108 R C 0.220 176.502 176.300 -0.030 0.000 1.213 108 R CA -0.737 55.346 56.100 -0.028 0.000 1.146 108 R CB 0.494 30.775 30.300 -0.032 0.000 1.279 108 R HN 0.257 nan 8.270 nan 0.000 0.597 109 L N 1.534 122.733 121.223 -0.039 0.000 2.276 109 L HA 0.229 4.568 4.340 -0.001 0.000 0.286 109 L C -0.063 176.771 176.870 -0.059 0.000 1.061 109 L CA 0.144 54.953 54.840 -0.052 0.000 0.807 109 L CB 0.767 42.791 42.059 -0.060 0.000 1.177 109 L HN 0.592 nan 8.230 nan 0.000 0.429 110 L N 3.280 124.461 121.223 -0.069 0.000 2.349 110 L HA 0.421 4.761 4.340 -0.001 0.000 0.200 110 L C 0.885 177.694 176.870 -0.101 0.000 1.064 110 L CA -0.080 54.717 54.840 -0.071 0.000 0.821 110 L CB -0.050 41.974 42.059 -0.058 0.000 1.027 110 L HN 0.555 nan 8.230 nan 0.000 0.476 111 R N -0.474 119.925 120.500 -0.167 0.000 2.795 111 R HA 0.578 4.917 4.340 -0.001 0.000 0.275 111 R C -0.664 175.393 176.300 -0.405 0.000 0.981 111 R CA -0.227 55.695 56.100 -0.297 0.000 0.917 111 R CB 2.067 32.119 30.300 -0.412 0.000 1.202 111 R HN 0.052 nan 8.270 nan 0.000 0.469 112 G N 2.368 110.934 108.800 -0.390 0.000 4.831 112 G HA2 0.159 4.119 3.960 -0.001 0.000 0.231 112 G HA3 0.159 4.119 3.960 -0.001 0.000 0.231 112 G C -0.981 173.871 174.900 -0.081 0.000 1.006 112 G CA -0.308 44.640 45.100 -0.253 0.000 0.792 112 G HN 0.407 nan 8.290 nan 0.000 0.546 113 Y N 0.192 120.552 120.300 0.100 0.000 3.167 113 Y HA 0.069 4.618 4.550 -0.001 0.000 0.354 113 Y C 0.911 176.930 175.900 0.199 0.000 1.253 113 Y CA 0.502 58.679 58.100 0.129 0.000 1.580 113 Y CB 0.421 38.936 38.460 0.091 0.000 1.164 113 Y HN 0.466 nan 8.280 nan 0.000 0.617 114 Q N 2.906 122.948 119.800 0.404 0.000 3.258 114 Q HA 0.330 4.669 4.340 -0.001 0.000 0.214 114 Q C -1.909 174.356 176.000 0.440 0.000 0.873 114 Q CA -0.545 55.521 55.803 0.440 0.000 0.752 114 Q CB 0.676 29.713 28.738 0.500 0.000 1.396 114 Q HN 0.699 nan 8.270 nan 0.000 0.463 115 Q N 1.884 121.937 119.800 0.421 0.000 2.323 115 Q HA 0.519 4.859 4.340 -0.001 0.000 0.271 115 Q C -1.287 175.048 176.000 0.558 0.000 1.048 115 Q CA -0.959 55.088 55.803 0.406 0.000 0.792 115 Q CB 1.954 30.853 28.738 0.269 0.000 1.280 115 Q HN 0.333 nan 8.270 nan 0.000 0.441 116 Y N 0.882 121.347 120.300 0.275 0.000 2.328 116 Y HA 0.690 5.239 4.550 -0.001 0.000 0.337 116 Y C -0.422 175.690 175.900 0.353 0.000 0.966 116 Y CA -1.167 57.131 58.100 0.331 0.000 1.136 116 Y CB 2.045 40.788 38.460 0.472 0.000 1.170 116 Y HN 0.797 nan 8.280 nan 0.000 0.470 117 A N 4.122 127.149 122.820 0.345 0.000 2.330 117 A HA 0.566 4.885 4.320 -0.001 0.000 0.313 117 A C -2.057 175.635 177.584 0.180 0.000 1.124 117 A CA -0.699 51.509 52.037 0.286 0.000 0.774 117 A CB 0.600 19.715 19.000 0.191 0.000 1.198 117 A HN 0.627 nan 8.150 nan 0.000 0.465 118 Y N 1.980 122.254 120.300 -0.043 0.000 2.328 118 Y HA 0.437 4.986 4.550 -0.001 0.000 0.337 118 Y C 0.231 176.047 175.900 -0.141 0.000 1.008 118 Y CA -0.134 57.854 58.100 -0.187 0.000 1.129 118 Y CB 0.918 39.124 38.460 -0.423 0.000 1.185 118 Y HN 0.930 nan 8.280 nan 0.000 0.476 119 D N 4.779 124.832 120.400 -0.580 0.000 2.697 119 D HA -0.175 4.464 4.640 -0.001 0.000 0.238 119 D C 1.104 177.253 176.300 -0.252 0.000 1.152 119 D CA 1.883 55.550 54.000 -0.555 0.000 0.666 119 D CB -1.104 39.105 40.800 -0.986 0.000 1.037 119 D HN 1.237 nan 8.370 nan 0.000 0.423 120 G N -0.823 107.897 108.800 -0.133 0.000 2.200 120 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.268 120 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.268 120 G C 0.536 175.432 174.900 -0.007 0.000 0.986 120 G CA 0.476 45.544 45.100 -0.053 0.000 0.677 120 G HN 0.743 nan 8.290 nan 0.000 0.532 121 C N 1.852 121.162 119.300 0.017 0.000 2.386 121 C HA 0.384 4.843 4.460 -0.001 0.000 0.318 121 C C 0.437 175.525 174.990 0.164 0.000 1.128 121 C CA -1.529 57.535 59.018 0.077 0.000 1.438 121 C CB 0.134 27.912 27.740 0.064 0.000 1.987 121 C HN 0.529 nan 8.230 nan 0.000 0.426 122 D N 1.129 121.628 120.400 0.165 0.000 2.860 122 D HA -0.164 4.476 4.640 -0.001 0.000 0.210 122 D C -0.127 176.368 176.300 0.324 0.000 1.139 122 D CA 1.539 55.672 54.000 0.220 0.000 0.821 122 D CB 0.954 41.852 40.800 0.164 0.000 1.196 122 D HN 0.768 nan 8.370 nan 0.000 0.522 123 Y N 1.357 121.757 120.300 0.166 0.000 3.196 123 Y HA 0.256 4.805 4.550 -0.001 0.000 0.151 123 Y C -0.030 175.924 175.900 0.091 0.000 0.881 123 Y CA -0.246 57.953 58.100 0.164 0.000 1.879 123 Y CB 0.411 39.017 38.460 0.243 0.000 1.346 123 Y HN 0.264 nan 8.280 nan 0.000 0.308 124 I N 2.001 122.519 120.570 -0.087 0.000 2.577 124 I HA 0.639 4.809 4.170 -0.001 0.000 0.305 124 I C -0.483 175.668 176.117 0.056 0.000 0.986 124 I CA -0.477 60.669 61.300 -0.256 0.000 1.189 124 I CB 1.197 38.824 38.000 -0.623 0.000 1.355 124 I HN 0.488 nan 8.210 nan 0.000 0.476 125 A N 5.977 128.869 122.820 0.120 0.000 2.556 125 A HA 0.747 5.066 4.320 -0.001 0.000 0.294 125 A C -1.697 176.207 177.584 0.533 0.000 1.091 125 A CA -0.557 51.650 52.037 0.282 0.000 0.704 125 A CB 2.009 21.133 19.000 0.206 0.000 1.300 125 A HN 0.608 nan 8.150 nan 0.000 0.406 126 L N 1.733 123.249 121.223 0.489 0.000 2.345 126 L HA 0.457 4.796 4.340 -0.001 0.000 0.274 126 L C -0.318 176.645 176.870 0.154 0.000 0.999 126 L CA -0.542 54.520 54.840 0.369 0.000 0.849 126 L CB 1.009 43.266 42.059 0.330 0.000 1.220 126 L HN 0.798 nan 8.230 nan 0.000 0.422 127 N N 2.264 121.010 118.700 0.077 0.000 2.453 127 N HA -0.040 4.700 4.740 -0.001 0.000 0.253 127 N C 0.757 176.265 175.510 -0.004 0.000 1.252 127 N CA 0.237 53.313 53.050 0.043 0.000 0.917 127 N CB 1.314 39.818 38.487 0.030 0.000 1.117 127 N HN 0.608 nan 8.380 nan 0.000 0.442 128 E N -0.134 120.073 120.200 0.010 0.000 2.409 128 E HA -0.114 4.235 4.350 -0.001 0.000 0.198 128 E C -0.517 176.061 176.600 -0.036 0.000 1.024 128 E CA 0.705 57.099 56.400 -0.011 0.000 0.861 128 E CB -0.248 29.456 29.700 0.006 0.000 0.788 128 E HN 0.627 nan 8.360 nan 0.000 0.521 129 D N -0.116 120.259 120.400 -0.040 0.000 2.994 129 D HA 0.022 4.662 4.640 -0.001 0.000 0.240 129 D C -0.415 175.827 176.300 -0.096 0.000 1.195 129 D CA -0.280 53.686 54.000 -0.057 0.000 0.957 129 D CB -0.514 40.261 40.800 -0.042 0.000 1.105 129 D HN -0.049 nan 8.370 nan 0.000 0.477 130 L N 0.232 121.387 121.223 -0.113 0.000 7.424 130 L HA -0.180 4.159 4.340 -0.001 0.000 0.300 130 L C 1.352 178.080 176.870 -0.237 0.000 1.766 130 L CA 0.988 55.721 54.840 -0.178 0.000 0.644 130 L CB -1.193 40.774 42.059 -0.153 0.000 1.413 130 L HN 0.262 nan 8.230 nan 0.000 0.272 131 K N -1.449 118.795 120.400 -0.261 0.000 2.757 131 K HA 0.198 4.517 4.320 -0.001 0.000 0.201 131 K C 0.473 176.870 176.600 -0.339 0.000 1.495 131 K CA 0.221 56.347 56.287 -0.268 0.000 1.090 131 K CB 0.356 32.769 32.500 -0.145 0.000 1.796 131 K HN 0.244 nan 8.250 nan 0.000 0.523 132 T N 2.766 117.197 114.554 -0.205 0.000 2.848 132 T HA 0.145 4.495 4.350 -0.001 0.000 0.283 132 T C -0.261 174.439 174.700 -0.000 0.000 0.919 132 T CA -0.155 61.893 62.100 -0.087 0.000 1.071 132 T CB -0.631 68.222 68.868 -0.026 0.000 0.912 132 T HN 0.123 nan 8.240 nan 0.000 0.570 133 W N 3.049 124.372 121.300 0.039 0.000 2.666 133 W HA 0.170 4.829 4.660 -0.001 0.000 0.365 133 W C 0.362 176.890 176.519 0.015 0.000 1.224 133 W CA -1.111 56.264 57.345 0.051 0.000 1.515 133 W CB -0.074 29.443 29.460 0.095 0.000 1.562 133 W HN 0.451 nan 8.180 nan 0.000 0.455 134 T N 2.441 117.157 114.554 0.270 0.000 3.688 134 T HA 0.260 4.609 4.350 -0.001 0.000 0.307 134 T C 0.684 175.429 174.700 0.076 0.000 1.382 134 T CA -0.601 61.581 62.100 0.136 0.000 1.136 134 T CB 0.165 69.104 68.868 0.117 0.000 1.207 134 T HN 0.469 nan 8.240 nan 0.000 0.854 135 A N 2.594 125.423 122.820 0.016 0.000 2.898 135 A HA 0.523 4.843 4.320 -0.001 0.000 0.288 135 A C 1.135 178.668 177.584 -0.085 0.000 1.771 135 A CA -0.673 51.309 52.037 -0.091 0.000 1.383 135 A CB -1.029 17.877 19.000 -0.157 0.000 1.028 135 A HN 0.921 nan 8.150 nan 0.000 0.595 136 A N 3.024 125.813 122.820 -0.052 0.000 2.498 136 A HA 0.452 4.771 4.320 -0.001 0.000 0.239 136 A C 0.611 178.191 177.584 -0.007 0.000 1.068 136 A CA 0.609 52.645 52.037 -0.002 0.000 0.766 136 A CB -0.138 18.895 19.000 0.055 0.000 1.003 136 A HN 1.746 nan 8.150 nan 0.000 0.497 137 D N 1.661 122.087 120.400 0.043 0.000 7.535 137 D HA -0.165 4.474 4.640 -0.001 0.000 0.259 137 D C 0.405 176.699 176.300 -0.010 0.000 2.071 137 D CA 0.642 54.689 54.000 0.079 0.000 1.897 137 D CB -0.379 40.561 40.800 0.234 0.000 0.821 137 D HN 0.437 nan 8.370 nan 0.000 0.521 138 M N 2.421 122.009 119.600 -0.020 0.000 2.703 138 M HA -0.028 4.451 4.480 -0.001 0.000 0.253 138 M C 1.782 177.992 176.300 -0.151 0.000 1.060 138 M CA 1.710 56.962 55.300 -0.080 0.000 1.059 138 M CB -1.423 31.145 32.600 -0.053 0.000 1.399 138 M HN 0.535 nan 8.290 nan 0.000 0.526 139 A N -1.168 121.545 122.820 -0.178 0.000 2.287 139 A HA 0.527 4.846 4.320 -0.001 0.000 0.214 139 A C 2.135 179.492 177.584 -0.379 0.000 1.228 139 A CA 0.627 52.468 52.037 -0.326 0.000 0.939 139 A CB -0.144 18.577 19.000 -0.465 0.000 0.992 139 A HN 0.382 nan 8.150 nan 0.000 0.502 140 A N -0.031 122.579 122.820 -0.351 0.000 2.121 140 A HA 0.066 4.386 4.320 -0.001 0.000 0.218 140 A C 1.899 179.173 177.584 -0.518 0.000 1.154 140 A CA 1.200 52.816 52.037 -0.702 0.000 0.679 140 A CB -0.411 17.990 19.000 -0.998 0.000 0.795 140 A HN 0.439 nan 8.150 nan 0.000 0.458 141 L N 0.009 121.015 121.223 -0.362 0.000 2.043 141 L HA -0.162 4.177 4.340 -0.001 0.000 0.212 141 L C 2.087 178.768 176.870 -0.315 0.000 1.075 141 L CA 1.727 56.390 54.840 -0.295 0.000 0.752 141 L CB -0.803 41.108 42.059 -0.245 0.000 0.891 141 L HN 0.399 nan 8.230 nan 0.000 0.432 142 I N -0.559 119.775 120.570 -0.392 0.000 2.700 142 I HA -0.239 3.930 4.170 -0.001 0.000 0.261 142 I C 2.166 178.041 176.117 -0.402 0.000 1.219 142 I CA 1.525 62.565 61.300 -0.433 0.000 1.463 142 I CB -0.456 37.143 38.000 -0.668 0.000 1.092 142 I HN 0.366 nan 8.210 nan 0.000 0.452 143 T N -0.839 113.449 114.554 -0.444 0.000 3.015 143 T HA -0.048 4.302 4.350 -0.001 0.000 0.250 143 T C 1.892 176.428 174.700 -0.274 0.000 1.057 143 T CA 0.338 62.161 62.100 -0.462 0.000 1.066 143 T CB 0.133 68.532 68.868 -0.780 0.000 0.959 143 T HN 0.264 nan 8.240 nan 0.000 0.488 144 K N 0.666 120.948 120.400 -0.196 0.000 1.969 144 K HA -0.143 4.176 4.320 -0.001 0.000 0.216 144 K C 0.942 177.662 176.600 0.199 0.000 1.048 144 K CA 1.499 57.803 56.287 0.027 0.000 0.948 144 K CB -0.528 31.954 32.500 -0.030 0.000 0.726 144 K HN 0.524 nan 8.250 nan 0.000 0.442 145 H N -0.003 119.064 119.070 -0.005 0.000 4.154 145 H HA -0.003 4.552 4.556 -0.001 0.000 0.224 145 H C 1.012 176.340 175.328 0.001 0.000 1.227 145 H CA 0.120 56.172 56.048 0.005 0.000 1.274 145 H CB 0.266 30.011 29.762 -0.028 0.000 1.426 145 H HN 0.259 nan 8.280 nan 0.000 0.788 146 K N -0.687 119.804 120.400 0.151 0.000 2.706 146 K HA -0.046 4.273 4.320 -0.001 0.000 0.179 146 K C 0.705 177.480 176.600 0.291 0.000 1.768 146 K CA -0.193 56.176 56.287 0.137 0.000 1.281 146 K CB 0.234 32.755 32.500 0.035 0.000 1.819 146 K HN 0.138 nan 8.250 nan 0.000 0.602 147 W N 2.751 124.060 121.300 0.015 0.000 2.640 147 W HA 0.177 4.837 4.660 -0.001 0.000 0.271 147 W C 1.952 178.641 176.519 0.283 0.000 1.218 147 W CA 0.834 58.206 57.345 0.045 0.000 1.382 147 W CB 0.310 29.613 29.460 -0.261 0.000 1.067 147 W HN 0.204 nan 8.180 nan 0.000 0.590 148 E N 0.203 120.703 120.200 0.500 0.000 2.158 148 E HA -0.167 4.182 4.350 -0.001 0.000 0.191 148 E C 1.552 178.254 176.600 0.171 0.000 0.982 148 E CA 0.975 57.573 56.400 0.330 0.000 0.823 148 E CB -0.240 29.681 29.700 0.368 0.000 0.766 148 E HN 0.315 nan 8.360 nan 0.000 0.468 149 Q N 0.444 120.344 119.800 0.165 0.000 1.998 149 Q HA -0.165 4.174 4.340 -0.001 0.000 0.209 149 Q C 1.892 177.931 176.000 0.065 0.000 1.002 149 Q CA 2.057 57.912 55.803 0.087 0.000 0.858 149 Q CB -0.281 28.500 28.738 0.071 0.000 0.932 149 Q HN 0.368 nan 8.270 nan 0.000 0.416 150 A N -0.795 122.072 122.820 0.078 0.000 2.337 150 A HA 0.419 4.738 4.320 -0.001 0.000 0.227 150 A C 1.118 178.716 177.584 0.023 0.000 1.259 150 A CA 0.723 52.787 52.037 0.045 0.000 0.870 150 A CB 0.196 19.224 19.000 0.048 0.000 0.927 150 A HN 0.554 nan 8.150 nan 0.000 0.497 151 G N -0.998 107.818 108.800 0.026 0.000 2.205 151 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.180 151 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.180 151 G C 0.552 175.428 174.900 -0.041 0.000 1.004 151 G CA 0.416 45.510 45.100 -0.010 0.000 0.670 151 G HN 0.322 nan 8.290 nan 0.000 0.496 152 E N 0.492 120.655 120.200 -0.061 0.000 2.285 152 E HA 0.425 4.774 4.350 -0.001 0.000 0.194 152 E C 2.626 179.197 176.600 -0.048 0.000 0.997 152 E CA 1.355 57.686 56.400 -0.115 0.000 0.845 152 E CB -0.199 29.271 29.700 -0.384 0.000 0.782 152 E HN 0.708 nan 8.360 nan 0.000 0.491 153 A N 0.369 123.144 122.820 -0.076 0.000 2.024 153 A HA -0.235 4.084 4.320 -0.001 0.000 0.220 153 A C 2.026 179.499 177.584 -0.186 0.000 1.164 153 A CA 1.737 53.593 52.037 -0.302 0.000 0.643 153 A CB -0.284 18.472 19.000 -0.406 0.000 0.806 153 A HN 0.220 nan 8.150 nan 0.000 0.451 154 E N -0.916 119.224 120.200 -0.101 0.000 2.060 154 E HA -0.084 4.265 4.350 -0.001 0.000 0.189 154 E C 2.227 178.810 176.600 -0.029 0.000 0.974 154 E CA 0.846 57.209 56.400 -0.062 0.000 0.808 154 E CB -0.037 29.635 29.700 -0.046 0.000 0.768 154 E HN 0.432 nan 8.360 nan 0.000 0.453 155 R N 0.578 121.061 120.500 -0.029 0.000 2.070 155 R HA -0.039 4.300 4.340 -0.001 0.000 0.233 155 R C 2.183 178.508 176.300 0.042 0.000 1.137 155 R CA 1.411 57.505 56.100 -0.010 0.000 0.945 155 R CB -0.792 29.476 30.300 -0.054 0.000 0.845 155 R HN 0.271 nan 8.270 nan 0.000 0.430 156 L N 0.035 121.277 121.223 0.032 0.000 2.056 156 L HA -0.111 4.228 4.340 -0.001 0.000 0.207 156 L C 2.656 179.604 176.870 0.129 0.000 1.078 156 L CA 1.124 56.044 54.840 0.132 0.000 0.749 156 L CB -0.338 41.798 42.059 0.128 0.000 0.901 156 L HN 0.262 nan 8.230 nan 0.000 0.433 157 R N 0.137 120.644 120.500 0.012 0.000 2.097 157 R HA -0.217 4.123 4.340 -0.001 0.000 0.236 157 R C 2.155 178.463 176.300 0.014 0.000 1.135 157 R CA 1.802 57.890 56.100 -0.021 0.000 0.934 157 R CB -0.787 29.473 30.300 -0.067 0.000 0.846 157 R HN 0.432 nan 8.270 nan 0.000 0.431 158 A N 0.702 123.542 122.820 0.033 0.000 1.882 158 A HA -0.308 4.011 4.320 -0.001 0.000 0.220 158 A C 2.112 179.747 177.584 0.084 0.000 1.253 158 A CA 2.075 54.143 52.037 0.051 0.000 0.664 158 A CB -1.428 17.611 19.000 0.066 0.000 0.838 158 A HN 0.584 nan 8.150 nan 0.000 0.460 159 Y N 0.565 120.872 120.300 0.010 0.000 2.002 159 Y HA -0.291 4.259 4.550 -0.001 0.000 0.268 159 Y C 2.062 177.994 175.900 0.053 0.000 1.177 159 Y CA 2.012 60.132 58.100 0.034 0.000 1.111 159 Y CB -1.002 37.477 38.460 0.031 0.000 0.952 159 Y HN 0.276 nan 8.280 nan 0.000 0.491 160 L N 0.304 121.357 121.223 -0.283 0.000 1.957 160 L HA -0.345 3.994 4.340 -0.001 0.000 0.228 160 L C 2.766 179.511 176.870 -0.209 0.000 1.086 160 L CA 2.507 57.150 54.840 -0.328 0.000 0.796 160 L CB -1.030 40.954 42.059 -0.125 0.000 0.900 160 L HN 0.506 nan 8.230 nan 0.000 0.439 161 E N -0.439 119.696 120.200 -0.109 0.000 2.268 161 E HA -0.117 4.232 4.350 -0.001 0.000 0.195 161 E C 1.843 178.412 176.600 -0.051 0.000 0.995 161 E CA 1.054 57.411 56.400 -0.070 0.000 0.836 161 E CB -0.209 29.461 29.700 -0.051 0.000 0.763 161 E HN 0.549 nan 8.360 nan 0.000 0.491 162 G N 1.487 110.261 108.800 -0.044 0.000 2.695 162 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.219 162 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.219 162 G C 1.707 176.620 174.900 0.020 0.000 1.295 162 G CA 0.954 46.053 45.100 -0.002 0.000 0.882 162 G HN 0.335 nan 8.290 nan 0.000 0.570 163 T N -0.530 114.049 114.554 0.042 0.000 2.942 163 T HA -0.085 4.264 4.350 -0.001 0.000 0.265 163 T C 2.328 177.122 174.700 0.157 0.000 1.062 163 T CA 1.123 63.326 62.100 0.172 0.000 1.139 163 T CB -0.724 68.316 68.868 0.287 0.000 0.883 163 T HN 0.228 nan 8.240 nan 0.000 0.468 164 C N 1.698 120.948 119.300 -0.084 0.000 2.440 164 C HA -0.078 4.381 4.460 -0.001 0.000 0.282 164 C C 2.917 177.961 174.990 0.089 0.000 1.223 164 C CA 0.811 59.835 59.018 0.010 0.000 1.744 164 C CB -1.295 26.380 27.740 -0.109 0.000 2.061 164 C HN 0.455 nan 8.230 nan 0.000 0.456 165 V N 0.719 120.639 119.914 0.010 0.000 2.252 165 V HA -0.268 3.852 4.120 -0.001 0.000 0.249 165 V C 2.324 178.398 176.094 -0.032 0.000 1.056 165 V CA 2.480 64.778 62.300 -0.004 0.000 1.022 165 V CB -1.037 30.769 31.823 -0.028 0.000 0.641 165 V HN 0.481 nan 8.190 nan 0.000 0.445 166 E N -0.779 119.401 120.200 -0.034 0.000 2.130 166 E HA -0.226 4.123 4.350 -0.001 0.000 0.196 166 E C 1.805 178.224 176.600 -0.303 0.000 0.998 166 E CA 1.984 58.308 56.400 -0.126 0.000 0.806 166 E CB -0.282 29.378 29.700 -0.066 0.000 0.738 166 E HN 0.753 nan 8.360 nan 0.000 0.459 167 W N -0.069 121.132 121.300 -0.165 0.000 2.501 167 W HA 0.110 4.769 4.660 -0.001 0.000 0.309 167 W C 2.128 178.306 176.519 -0.569 0.000 1.165 167 W CA 0.451 57.578 57.345 -0.362 0.000 1.381 167 W CB -0.726 28.551 29.460 -0.305 0.000 1.142 167 W HN 0.046 nan 8.180 nan 0.000 0.509 168 L N 0.932 122.107 121.223 -0.079 0.000 2.034 168 L HA -0.369 3.970 4.340 -0.001 0.000 0.217 168 L C 2.680 179.480 176.870 -0.116 0.000 1.077 168 L CA 2.027 56.870 54.840 0.004 0.000 0.769 168 L CB -0.514 41.612 42.059 0.112 0.000 0.890 168 L HN 0.039 nan 8.230 nan 0.000 0.435 169 R N -0.330 120.080 120.500 -0.150 0.000 2.113 169 R HA -0.246 4.093 4.340 -0.001 0.000 0.244 169 R C 2.420 178.583 176.300 -0.228 0.000 1.142 169 R CA 2.203 58.200 56.100 -0.172 0.000 0.953 169 R CB -0.193 30.001 30.300 -0.176 0.000 0.860 169 R HN 0.427 nan 8.270 nan 0.000 0.438 170 R N -0.878 119.417 120.500 -0.343 0.000 2.094 170 R HA -0.200 4.139 4.340 -0.001 0.000 0.239 170 R C 2.296 178.487 176.300 -0.181 0.000 1.137 170 R CA 1.935 57.831 56.100 -0.340 0.000 0.943 170 R CB -0.834 29.157 30.300 -0.516 0.000 0.850 170 R HN 0.321 nan 8.270 nan 0.000 0.433 171 Y N 0.731 121.002 120.300 -0.048 0.000 2.298 171 Y HA -0.154 4.396 4.550 -0.001 0.000 0.287 171 Y C 2.125 177.768 175.900 -0.429 0.000 1.164 171 Y CA 0.668 58.675 58.100 -0.155 0.000 1.229 171 Y CB -0.483 37.896 38.460 -0.134 0.000 0.977 171 Y HN 0.077 nan 8.280 nan 0.000 0.538 172 L N -0.931 120.168 121.223 -0.208 0.000 2.554 172 L HA 0.011 4.350 4.340 -0.001 0.000 0.225 172 L C 2.280 178.956 176.870 -0.323 0.000 1.104 172 L CA 0.432 55.072 54.840 -0.333 0.000 0.866 172 L CB -0.046 41.823 42.059 -0.316 0.000 1.047 172 L HN 0.032 nan 8.230 nan 0.000 0.468 173 K N -0.140 120.108 120.400 -0.252 0.000 2.067 173 K HA -0.039 4.280 4.320 -0.001 0.000 0.203 173 K C 1.367 177.849 176.600 -0.196 0.000 1.048 173 K CA 1.115 57.284 56.287 -0.197 0.000 0.954 173 K CB 0.230 32.636 32.500 -0.156 0.000 0.737 173 K HN 0.226 nan 8.250 nan 0.000 0.444 174 N N -0.117 118.472 118.700 -0.184 0.000 2.494 174 N HA -0.017 4.722 4.740 -0.001 0.000 0.182 174 N C 1.285 176.571 175.510 -0.374 0.000 1.076 174 N CA 0.672 53.653 53.050 -0.116 0.000 0.908 174 N CB 0.249 38.780 38.487 0.073 0.000 0.967 174 N HN 0.286 nan 8.380 nan 0.000 0.449 175 G N 0.107 108.424 108.800 -0.805 0.000 2.395 175 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.214 175 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.214 175 G C 0.625 175.035 174.900 -0.817 0.000 1.177 175 G CA 0.430 44.581 45.100 -1.581 0.000 0.794 175 G HN 0.384 nan 8.290 nan 0.000 0.532 176 N N -0.941 117.494 118.700 -0.442 0.000 5.393 176 N HA -0.143 4.596 4.740 -0.001 0.000 0.330 176 N C 0.128 175.548 175.510 -0.150 0.000 0.915 176 N CA 1.027 53.941 53.050 -0.227 0.000 1.070 176 N CB -1.276 37.119 38.487 -0.153 0.000 0.848 176 N HN 0.775 nan 8.380 nan 0.000 0.486 177 A N -0.381 122.400 122.820 -0.066 0.000 3.078 177 A HA 0.566 4.885 4.320 -0.001 0.000 0.279 177 A C 0.544 178.150 177.584 0.037 0.000 1.594 177 A CA 0.925 52.957 52.037 -0.009 0.000 1.301 177 A CB -0.431 18.570 19.000 0.002 0.000 1.162 177 A HN 0.612 nan 8.150 nan 0.000 0.585 178 T N -0.073 114.515 114.554 0.055 0.000 3.352 178 T HA 0.111 4.460 4.350 -0.001 0.000 0.269 178 T C 0.256 175.084 174.700 0.214 0.000 0.841 178 T CA -0.306 61.880 62.100 0.143 0.000 0.894 178 T CB -0.351 68.614 68.868 0.162 0.000 1.238 178 T HN 0.335 nan 8.240 nan 0.000 0.586 179 L N 4.149 125.415 121.223 0.072 0.000 2.334 179 L HA 0.538 4.878 4.340 -0.001 0.000 0.286 179 L C -0.599 176.362 176.870 0.152 0.000 1.108 179 L CA -0.395 54.513 54.840 0.114 0.000 0.875 179 L CB 0.098 42.027 42.059 -0.217 0.000 1.246 179 L HN 0.388 nan 8.230 nan 0.000 0.439 180 L N 4.114 125.529 121.223 0.319 0.000 3.052 180 L HA -0.319 4.020 4.340 -0.001 0.000 0.540 180 L C -0.168 176.794 176.870 0.153 0.000 1.001 180 L CA 0.613 55.663 54.840 0.349 0.000 1.287 180 L CB 0.031 42.233 42.059 0.239 0.000 1.312 180 L HN 0.872 nan 8.230 nan 0.000 0.637 181 R N 1.678 122.264 120.500 0.144 0.000 2.787 181 R HA 0.704 5.044 4.340 -0.001 0.000 0.097 181 R C -0.733 175.556 176.300 -0.017 0.000 0.862 181 R CA 0.156 56.300 56.100 0.072 0.000 0.681 181 R CB 1.530 31.913 30.300 0.139 0.000 0.589 181 R HN 0.614 nan 8.270 nan 0.000 0.348 182 T N 0.172 114.775 114.554 0.081 0.000 2.830 182 T HA 0.360 4.709 4.350 -0.001 0.000 0.322 182 T C -2.249 172.573 174.700 0.203 0.000 1.501 182 T CA -0.713 61.446 62.100 0.097 0.000 1.036 182 T CB 1.619 70.524 68.868 0.062 0.000 1.379 182 T HN 0.411 nan 8.240 nan 0.000 0.493 183 D N 1.195 121.766 120.400 0.285 0.000 2.927 183 D HA 0.407 5.046 4.640 -0.001 0.000 0.219 183 D C -1.036 175.398 176.300 0.223 0.000 1.248 183 D CA -0.435 53.726 54.000 0.268 0.000 0.861 183 D CB 2.233 43.207 40.800 0.290 0.000 1.677 183 D HN 0.502 nan 8.370 nan 0.000 0.511 184 S N 1.368 117.157 115.700 0.148 0.000 2.525 184 S HA 0.624 5.093 4.470 -0.001 0.000 0.290 184 S C -2.461 172.166 174.600 0.044 0.000 1.152 184 S CA -1.326 56.905 58.200 0.052 0.000 1.072 184 S CB 1.659 64.912 63.200 0.089 0.000 1.027 184 S HN 0.241 nan 8.310 nan 0.000 0.500 185 P HA 0.141 nan 4.420 nan 0.000 0.271 185 P C -0.956 176.408 177.300 0.107 0.000 1.216 185 P CA -0.419 62.748 63.100 0.111 0.000 0.776 185 P CB 0.395 32.117 31.700 0.037 0.000 0.881 186 K N 2.044 122.541 120.400 0.162 0.000 2.273 186 K HA 0.544 4.863 4.320 -0.001 0.000 0.287 186 K C 0.296 177.014 176.600 0.196 0.000 1.089 186 K CA -0.199 56.187 56.287 0.166 0.000 0.909 186 K CB 0.783 33.389 32.500 0.176 0.000 1.123 186 K HN 0.496 nan 8.250 nan 0.000 0.473 187 A N 3.288 126.214 122.820 0.177 0.000 2.347 187 A HA 0.832 5.152 4.320 -0.001 0.000 0.301 187 A C -0.485 177.283 177.584 0.308 0.000 1.163 187 A CA -0.526 51.611 52.037 0.167 0.000 0.860 187 A CB 1.127 20.173 19.000 0.077 0.000 1.367 187 A HN 0.984 nan 8.150 nan 0.000 0.461 188 H N -3.048 116.122 119.070 0.166 0.000 2.905 188 H HA 0.416 4.971 4.556 -0.001 0.000 0.260 188 H C -2.285 173.181 175.328 0.229 0.000 1.403 188 H CA -0.607 55.530 56.048 0.149 0.000 1.290 188 H CB 0.040 29.864 29.762 0.103 0.000 1.840 188 H HN 0.609 nan 8.280 nan 0.000 0.466 189 V N 1.472 121.602 119.914 0.360 0.000 2.732 189 V HA 0.567 4.687 4.120 -0.001 0.000 0.310 189 V C 0.131 176.410 176.094 0.308 0.000 1.053 189 V CA 0.075 62.567 62.300 0.320 0.000 0.957 189 V CB 1.821 33.792 31.823 0.248 0.000 1.018 189 V HN 0.990 nan 8.190 nan 0.000 0.452 190 T N -0.141 114.556 114.554 0.239 0.000 2.881 190 T HA 0.399 4.748 4.350 -0.001 0.000 0.290 190 T C -0.713 174.026 174.700 0.064 0.000 1.000 190 T CA -0.592 61.601 62.100 0.156 0.000 0.978 190 T CB 1.120 70.064 68.868 0.126 0.000 0.997 190 T HN 0.659 nan 8.240 nan 0.000 0.443 191 H N 2.501 121.638 119.070 0.110 0.000 2.767 191 H HA 0.200 4.755 4.556 -0.001 0.000 0.316 191 H C -0.670 174.842 175.328 0.307 0.000 1.059 191 H CA 0.327 56.446 56.048 0.118 0.000 1.461 191 H CB 0.470 30.282 29.762 0.083 0.000 1.475 191 H HN 0.645 nan 8.280 nan 0.000 0.531 192 H N 2.782 121.746 119.070 -0.176 0.000 2.418 192 H HA 0.158 4.714 4.556 -0.001 0.000 0.238 192 H C -0.018 175.298 175.328 -0.021 0.000 1.403 192 H CA -0.630 55.380 56.048 -0.064 0.000 1.419 192 H CB 0.136 29.825 29.762 -0.121 0.000 1.463 192 H HN 0.450 nan 8.280 nan 0.000 0.515 193 S N 2.717 118.579 115.700 0.269 0.000 2.626 193 S HA 0.162 4.631 4.470 -0.001 0.000 0.303 193 S C 0.608 175.256 174.600 0.081 0.000 1.256 193 S CA 0.370 58.700 58.200 0.217 0.000 1.069 193 S CB 0.394 63.680 63.200 0.145 0.000 0.807 193 S HN 0.527 nan 8.310 nan 0.000 0.500 194 R N 2.318 122.859 120.500 0.069 0.000 2.692 194 R HA 0.267 4.606 4.340 -0.001 0.000 0.269 194 R C -2.723 173.587 176.300 0.017 0.000 1.030 194 R CA -2.039 54.076 56.100 0.024 0.000 0.882 194 R CB 0.786 31.090 30.300 0.006 0.000 1.250 194 R HN 0.198 nan 8.270 nan 0.000 0.465 195 P HA -0.283 nan 4.420 nan 0.000 0.135 195 P C -0.139 177.160 177.300 -0.002 0.000 1.238 195 P CA 1.577 64.677 63.100 -0.001 0.000 0.946 195 P CB -0.305 31.392 31.700 -0.005 0.000 1.696 196 E N -2.145 118.056 120.200 0.002 0.000 3.435 196 E HA -0.253 4.096 4.350 -0.001 0.000 0.312 196 E C -0.327 176.272 176.600 -0.001 0.000 0.869 196 E CA 1.076 57.478 56.400 0.005 0.000 1.112 196 E CB -1.508 28.196 29.700 0.005 0.000 1.561 196 E HN 0.209 nan 8.360 nan 0.000 0.417 197 D N -0.008 120.388 120.400 -0.007 0.000 2.725 197 D HA 0.177 4.817 4.640 -0.001 0.000 0.269 197 D C 0.574 176.862 176.300 -0.019 0.000 1.018 197 D CA 1.510 55.502 54.000 -0.012 0.000 0.956 197 D CB 0.326 41.117 40.800 -0.014 0.000 1.141 197 D HN 0.480 nan 8.370 nan 0.000 0.478 198 K N -0.230 120.155 120.400 -0.026 0.000 2.395 198 K HA 0.720 5.039 4.320 -0.001 0.000 0.245 198 K C -1.185 175.385 176.600 -0.051 0.000 1.017 198 K CA -1.058 55.200 56.287 -0.048 0.000 0.852 198 K CB 2.991 35.453 32.500 -0.064 0.000 1.311 198 K HN -0.169 nan 8.250 nan 0.000 0.452 199 V N -2.172 117.680 119.914 -0.103 0.000 2.707 199 V HA 0.170 4.289 4.120 -0.001 0.000 0.271 199 V C -0.608 175.316 176.094 -0.284 0.000 1.013 199 V CA -0.979 61.242 62.300 -0.133 0.000 0.908 199 V CB 0.734 32.544 31.823 -0.023 0.000 1.051 199 V HN 0.840 nan 8.190 nan 0.000 0.476 200 T N 5.938 120.360 114.554 -0.219 0.000 2.905 200 T HA 0.397 4.746 4.350 -0.001 0.000 0.299 200 T C -0.096 174.365 174.700 -0.399 0.000 1.024 200 T CA 0.819 62.757 62.100 -0.270 0.000 1.151 200 T CB 0.242 69.032 68.868 -0.131 0.000 0.987 200 T HN 0.548 nan 8.240 nan 0.000 0.535 201 L N 3.631 124.555 121.223 -0.498 0.000 2.346 201 L HA 0.713 5.052 4.340 -0.001 0.000 0.274 201 L C 0.156 176.810 176.870 -0.360 0.000 1.007 201 L CA -0.819 53.755 54.840 -0.444 0.000 0.818 201 L CB 1.795 43.577 42.059 -0.462 0.000 1.284 201 L HN 0.608 nan 8.230 nan 0.000 0.424 202 R N 2.369 122.806 120.500 -0.104 0.000 2.522 202 R HA 0.492 4.831 4.340 -0.001 0.000 0.283 202 R C -1.756 174.690 176.300 0.243 0.000 1.074 202 R CA -0.451 55.662 56.100 0.021 0.000 0.925 202 R CB 1.496 31.612 30.300 -0.307 0.000 1.205 202 R HN 0.668 nan 8.270 nan 0.000 0.436 203 C N 4.872 124.333 119.300 0.269 0.000 2.388 203 C HA 0.568 5.028 4.460 -0.001 0.000 0.362 203 C C -1.024 173.837 174.990 -0.216 0.000 1.266 203 C CA -0.305 58.788 59.018 0.124 0.000 2.028 203 C CB -0.076 27.674 27.740 0.017 0.000 2.440 203 C HN 0.903 nan 8.230 nan 0.000 0.547 204 W N 4.316 125.600 121.300 -0.027 0.000 2.336 204 W HA 0.561 5.220 4.660 -0.001 0.000 0.315 204 W C -0.084 176.391 176.519 -0.073 0.000 1.016 204 W CA -0.265 57.014 57.345 -0.109 0.000 1.318 204 W CB 1.067 30.229 29.460 -0.496 0.000 1.247 204 W HN 0.898 nan 8.180 nan 0.000 0.414 205 A N 5.205 128.106 122.820 0.134 0.000 2.253 205 A HA 0.815 5.135 4.320 -0.001 0.000 0.316 205 A C -1.213 176.624 177.584 0.422 0.000 1.327 205 A CA -0.532 51.638 52.037 0.221 0.000 0.917 205 A CB 0.190 19.279 19.000 0.149 0.000 1.162 205 A HN 0.824 nan 8.150 nan 0.000 0.535 206 L N 0.512 121.973 121.223 0.397 0.000 2.639 206 L HA 0.790 5.129 4.340 -0.001 0.000 0.264 206 L C -0.145 176.873 176.870 0.247 0.000 0.948 206 L CA 0.730 55.766 54.840 0.326 0.000 0.912 206 L CB 1.625 43.891 42.059 0.346 0.000 1.294 206 L HN 1.460 nan 8.230 nan 0.000 0.412 207 G N 2.860 111.753 108.800 0.156 0.000 2.244 207 G HA2 0.107 4.066 3.960 -0.001 0.000 0.163 207 G HA3 0.107 4.066 3.960 -0.001 0.000 0.163 207 G C -0.814 174.208 174.900 0.204 0.000 1.064 207 G CA -0.035 45.143 45.100 0.130 0.000 0.757 207 G HN 1.364 nan 8.290 nan 0.000 0.484 208 F N -1.084 118.953 119.950 0.145 0.000 2.576 208 F HA 0.866 5.393 4.527 -0.001 0.000 0.313 208 F C -1.144 174.908 175.800 0.419 0.000 1.078 208 F CA -2.725 55.365 58.000 0.149 0.000 0.921 208 F CB 1.511 40.405 39.000 -0.175 0.000 1.232 208 F HN 0.067 nan 8.300 nan 0.000 0.459 209 Y N 5.147 125.723 120.300 0.461 0.000 2.326 209 Y HA 0.731 5.280 4.550 -0.001 0.000 0.331 209 Y C -3.152 173.037 175.900 0.482 0.000 0.962 209 Y CA -3.150 55.220 58.100 0.450 0.000 1.167 209 Y CB 2.137 40.786 38.460 0.315 0.000 1.148 209 Y HN 0.552 nan 8.280 nan 0.000 0.463 210 P HA 0.371 nan 4.420 nan 0.000 0.310 210 P C -0.464 176.965 177.300 0.214 0.000 1.278 210 P CA -0.576 62.555 63.100 0.051 0.000 0.892 210 P CB 1.550 33.090 31.700 -0.267 0.000 1.352 211 A N -0.293 122.515 122.820 -0.020 0.000 2.309 211 A HA -0.045 4.275 4.320 -0.001 0.000 0.210 211 A C 0.159 177.648 177.584 -0.157 0.000 1.216 211 A CA 1.601 53.415 52.037 -0.371 0.000 0.731 211 A CB -1.830 17.028 19.000 -0.238 0.000 0.762 211 A HN 0.713 nan 8.150 nan 0.000 0.497 212 D N -4.113 116.352 120.400 0.109 0.000 2.692 212 D HA 0.707 5.347 4.640 -0.001 0.000 0.290 212 D C -0.643 175.742 176.300 0.143 0.000 1.281 212 D CA -0.560 53.518 54.000 0.131 0.000 0.804 212 D CB 0.933 41.746 40.800 0.021 0.000 1.331 212 D HN 0.117 nan 8.370 nan 0.000 0.432 213 I N -1.829 118.756 120.570 0.024 0.000 3.105 213 I HA 0.518 4.688 4.170 -0.001 0.000 0.309 213 I C -1.787 174.317 176.117 -0.023 0.000 1.438 213 I CA -0.336 60.927 61.300 -0.063 0.000 0.938 213 I CB 2.498 40.198 38.000 -0.499 0.000 1.328 213 I HN 0.610 nan 8.210 nan 0.000 0.522 214 T N 4.184 118.739 114.554 0.001 0.000 3.031 214 T HA 0.547 4.896 4.350 -0.001 0.000 0.305 214 T C -1.024 173.682 174.700 0.010 0.000 0.985 214 T CA -0.295 61.830 62.100 0.042 0.000 1.008 214 T CB 1.218 70.153 68.868 0.112 0.000 1.005 214 T HN 0.282 nan 8.240 nan 0.000 0.444 215 L N 3.452 124.656 121.223 -0.031 0.000 2.325 215 L HA 0.811 5.151 4.340 -0.001 0.000 0.278 215 L C 0.164 177.009 176.870 -0.043 0.000 1.023 215 L CA -0.283 54.505 54.840 -0.087 0.000 0.811 215 L CB 1.838 43.852 42.059 -0.074 0.000 1.249 215 L HN 0.779 nan 8.230 nan 0.000 0.431 216 T N -1.760 112.730 114.554 -0.107 0.000 2.843 216 T HA 0.491 4.840 4.350 -0.001 0.000 0.302 216 T C -1.534 173.060 174.700 -0.176 0.000 1.232 216 T CA -0.792 61.298 62.100 -0.017 0.000 1.009 216 T CB 1.178 70.102 68.868 0.093 0.000 1.254 216 T HN 0.334 nan 8.240 nan 0.000 0.504 217 W N 1.942 123.273 121.300 0.051 0.000 2.600 217 W HA 0.578 5.237 4.660 -0.001 0.000 0.325 217 W C -0.405 176.171 176.519 0.095 0.000 1.034 217 W CA -0.438 56.945 57.345 0.063 0.000 1.226 217 W CB 1.719 31.228 29.460 0.083 0.000 1.379 217 W HN 0.849 nan 8.180 nan 0.000 0.466 218 Q N 2.772 122.729 119.800 0.261 0.000 2.331 218 Q HA 0.597 4.936 4.340 -0.001 0.000 0.272 218 Q C -1.646 174.454 176.000 0.167 0.000 1.062 218 Q CA -1.319 54.615 55.803 0.218 0.000 0.806 218 Q CB 2.499 31.341 28.738 0.174 0.000 1.312 218 Q HN 0.520 nan 8.270 nan 0.000 0.431 219 L N 3.064 124.347 121.223 0.101 0.000 2.288 219 L HA 0.351 4.690 4.340 -0.001 0.000 0.283 219 L C -1.296 175.545 176.870 -0.048 0.000 1.072 219 L CA 0.438 55.217 54.840 -0.102 0.000 0.862 219 L CB -0.578 41.370 42.059 -0.184 0.000 1.245 219 L HN 0.831 nan 8.230 nan 0.000 0.432 220 N N 3.421 122.093 118.700 -0.048 0.000 2.522 220 N HA -0.126 4.614 4.740 -0.001 0.000 0.281 220 N C 0.687 176.206 175.510 0.016 0.000 1.267 220 N CA 0.496 53.529 53.050 -0.029 0.000 0.675 220 N CB -1.211 37.244 38.487 -0.053 0.000 0.890 220 N HN 1.172 nan 8.380 nan 0.000 0.542 221 G N 0.690 109.519 108.800 0.048 0.000 2.390 221 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.299 221 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.299 221 G C -0.358 174.587 174.900 0.075 0.000 1.002 221 G CA 1.095 46.241 45.100 0.077 0.000 0.979 221 G HN 0.931 nan 8.290 nan 0.000 0.513 222 E N -0.478 119.776 120.200 0.089 0.000 2.388 222 E HA 0.321 4.670 4.350 -0.001 0.000 0.289 222 E C -0.703 175.960 176.600 0.105 0.000 0.944 222 E CA -1.212 55.236 56.400 0.081 0.000 0.792 222 E CB 1.196 30.931 29.700 0.058 0.000 1.239 222 E HN 0.115 nan 8.360 nan 0.000 0.412 223 E N 1.641 121.904 120.200 0.105 0.000 2.568 223 E HA -0.064 4.286 4.350 -0.001 0.000 0.262 223 E C -0.237 176.435 176.600 0.120 0.000 0.961 223 E CA 0.106 56.578 56.400 0.120 0.000 0.945 223 E CB 0.753 30.510 29.700 0.095 0.000 0.924 223 E HN 0.337 nan 8.360 nan 0.000 0.467 224 L N 6.173 127.489 121.223 0.155 0.000 2.701 224 L HA 0.058 4.398 4.340 -0.001 0.000 0.237 224 L C 1.124 178.069 176.870 0.124 0.000 1.204 224 L CA 0.010 54.942 54.840 0.153 0.000 1.109 224 L CB -0.212 41.982 42.059 0.224 0.000 1.409 224 L HN 0.557 nan 8.230 nan 0.000 0.428 225 I N 0.251 120.875 120.570 0.091 0.000 2.113 225 I HA -0.267 3.902 4.170 -0.001 0.000 0.242 225 I C 0.993 177.143 176.117 0.054 0.000 1.057 225 I CA 1.608 62.948 61.300 0.068 0.000 1.314 225 I CB 0.109 38.140 38.000 0.052 0.000 1.022 225 I HN 0.586 nan 8.210 nan 0.000 0.408 226 Q N -0.365 119.463 119.800 0.047 0.000 2.166 226 Q HA 0.153 4.492 4.340 -0.001 0.000 0.226 226 Q C 0.363 176.377 176.000 0.023 0.000 0.989 226 Q CA 0.258 56.079 55.803 0.030 0.000 0.966 226 Q CB 0.873 29.626 28.738 0.025 0.000 1.173 226 Q HN 0.533 nan 8.270 nan 0.000 0.509 227 D N -1.055 119.348 120.400 0.006 0.000 2.997 227 D HA -0.227 4.412 4.640 -0.001 0.000 0.226 227 D C -0.527 175.750 176.300 -0.038 0.000 1.189 227 D CA 0.886 54.875 54.000 -0.018 0.000 0.834 227 D CB -0.544 40.239 40.800 -0.028 0.000 1.105 227 D HN 0.173 nan 8.370 nan 0.000 0.415 228 M N 0.848 120.442 119.600 -0.009 0.000 2.078 228 M HA 0.307 4.787 4.480 -0.001 0.000 0.320 228 M C -0.727 175.579 176.300 0.011 0.000 0.969 228 M CA -0.231 55.071 55.300 0.003 0.000 0.929 228 M CB 1.587 34.226 32.600 0.065 0.000 1.504 228 M HN 0.073 nan 8.290 nan 0.000 0.419 229 E N 4.895 125.105 120.200 0.016 0.000 2.202 229 E HA 0.729 5.079 4.350 -0.001 0.000 0.272 229 E C -1.112 175.444 176.600 -0.072 0.000 0.951 229 E CA -0.609 55.791 56.400 0.000 0.000 0.813 229 E CB 2.663 32.404 29.700 0.068 0.000 1.151 229 E HN 0.645 nan 8.360 nan 0.000 0.398 230 L N 0.202 121.281 121.223 -0.241 0.000 2.303 230 L HA 0.601 4.940 4.340 -0.001 0.000 0.256 230 L C -0.283 176.162 176.870 -0.709 0.000 1.034 230 L CA -1.308 53.246 54.840 -0.476 0.000 0.832 230 L CB 1.547 43.447 42.059 -0.266 0.000 1.403 230 L HN 0.236 nan 8.230 nan 0.000 0.419 231 V N -2.359 117.004 119.914 -0.919 0.000 2.769 231 V HA 0.546 4.665 4.120 -0.001 0.000 0.312 231 V C -0.260 175.631 176.094 -0.338 0.000 1.058 231 V CA -0.961 60.972 62.300 -0.611 0.000 0.952 231 V CB 1.477 32.905 31.823 -0.659 0.000 1.019 231 V HN 0.667 nan 8.190 nan 0.000 0.445 232 E N 1.354 121.445 120.200 -0.183 0.000 2.415 232 E HA 0.241 4.591 4.350 -0.001 0.000 0.262 232 E C 0.219 176.779 176.600 -0.067 0.000 1.038 232 E CA 0.299 56.639 56.400 -0.100 0.000 0.921 232 E CB 0.346 30.015 29.700 -0.052 0.000 0.950 232 E HN 0.880 nan 8.360 nan 0.000 0.438 233 T N 4.479 119.022 114.554 -0.018 0.000 2.928 233 T HA 0.198 4.548 4.350 -0.001 0.000 0.305 233 T C 0.088 174.858 174.700 0.116 0.000 1.035 233 T CA -0.031 62.098 62.100 0.050 0.000 1.145 233 T CB 0.168 69.082 68.868 0.076 0.000 0.963 233 T HN 0.357 nan 8.240 nan 0.000 0.545 234 R N 2.949 123.557 120.500 0.179 0.000 2.548 234 R HA 0.320 4.659 4.340 -0.001 0.000 0.280 234 R C -3.628 172.772 176.300 0.167 0.000 1.061 234 R CA -2.430 53.782 56.100 0.186 0.000 0.915 234 R CB 1.062 31.413 30.300 0.087 0.000 1.210 234 R HN 0.281 nan 8.270 nan 0.000 0.442 235 P HA 0.110 nan 4.420 nan 0.000 0.269 235 P C 0.392 177.537 177.300 -0.258 0.000 1.252 235 P CA 0.020 62.898 63.100 -0.368 0.000 0.780 235 P CB 0.842 32.328 31.700 -0.357 0.000 0.829 236 A N 3.791 126.431 122.820 -0.301 0.000 2.263 236 A HA 0.253 4.572 4.320 -0.001 0.000 0.205 236 A C 1.922 179.400 177.584 -0.176 0.000 1.226 236 A CA 0.854 52.791 52.037 -0.167 0.000 0.810 236 A CB -1.455 17.476 19.000 -0.115 0.000 0.784 236 A HN 0.673 nan 8.150 nan 0.000 0.486 237 G N 0.793 109.450 108.800 -0.239 0.000 2.412 237 G HA2 -0.454 3.505 3.960 -0.001 0.000 0.252 237 G HA3 -0.454 3.505 3.960 -0.001 0.000 0.252 237 G C 0.758 175.558 174.900 -0.166 0.000 1.038 237 G CA 1.060 46.052 45.100 -0.179 0.000 0.628 237 G HN 0.825 nan 8.290 nan 0.000 0.531 238 D N 0.560 120.865 120.400 -0.158 0.000 2.363 238 D HA 0.349 4.988 4.640 -0.001 0.000 0.220 238 D C 1.772 177.981 176.300 -0.151 0.000 0.994 238 D CA 1.091 55.019 54.000 -0.121 0.000 0.890 238 D CB -0.743 40.010 40.800 -0.078 0.000 0.906 238 D HN 1.820 nan 8.370 nan 0.000 0.530 239 G N 0.079 108.730 108.800 -0.248 0.000 2.141 239 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.195 239 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.195 239 G C 0.280 174.997 174.900 -0.304 0.000 1.012 239 G CA 0.258 45.173 45.100 -0.307 0.000 0.696 239 G HN 0.771 nan 8.290 nan 0.000 0.508 240 T N -2.311 112.025 114.554 -0.363 0.000 2.919 240 T HA 0.872 5.222 4.350 -0.001 0.000 0.282 240 T C -0.195 174.131 174.700 -0.623 0.000 1.020 240 T CA -0.938 60.981 62.100 -0.301 0.000 0.994 240 T CB 2.370 71.154 68.868 -0.140 0.000 1.180 240 T HN 0.437 nan 8.240 nan 0.000 0.566 241 F N -0.480 119.159 119.950 -0.519 0.000 2.640 241 F HA 0.626 5.152 4.527 -0.001 0.000 0.324 241 F C 0.275 175.726 175.800 -0.580 0.000 1.077 241 F CA -0.964 56.698 58.000 -0.563 0.000 0.965 241 F CB 2.492 41.085 39.000 -0.678 0.000 1.351 241 F HN 0.569 nan 8.300 nan 0.000 0.487 242 Q N 1.051 120.829 119.800 -0.037 0.000 2.423 242 Q HA 0.674 5.013 4.340 -0.001 0.000 0.278 242 Q C -1.444 174.644 176.000 0.147 0.000 1.097 242 Q CA -1.242 54.620 55.803 0.098 0.000 0.809 242 Q CB 3.707 32.560 28.738 0.192 0.000 1.391 242 Q HN 0.520 nan 8.270 nan 0.000 0.428 243 K N 1.211 121.693 120.400 0.136 0.000 2.660 243 K HA 0.447 4.767 4.320 -0.001 0.000 0.285 243 K C -2.140 174.330 176.600 -0.216 0.000 0.997 243 K CA -0.641 55.606 56.287 -0.066 0.000 0.861 243 K CB 1.790 34.313 32.500 0.039 0.000 1.469 243 K HN 0.747 nan 8.250 nan 0.000 0.395 244 W N 0.689 121.763 121.300 -0.376 0.000 3.363 244 W HA 0.760 5.420 4.660 -0.001 0.000 0.306 244 W C -2.035 174.345 176.519 -0.233 0.000 1.253 244 W CA -0.915 56.111 57.345 -0.532 0.000 1.195 244 W CB 0.947 29.698 29.460 -1.183 0.000 1.366 244 W HN 0.685 nan 8.180 nan 0.000 0.551 245 A N 2.365 125.329 122.820 0.241 0.000 2.342 245 A HA 0.769 5.089 4.320 -0.001 0.000 0.323 245 A C -0.571 177.298 177.584 0.475 0.000 1.125 245 A CA -0.445 51.798 52.037 0.343 0.000 0.785 245 A CB 1.617 20.872 19.000 0.425 0.000 1.221 245 A HN 0.988 nan 8.150 nan 0.000 0.463 246 S N 0.881 116.719 115.700 0.232 0.000 2.548 246 S HA 0.806 5.275 4.470 -0.001 0.000 0.286 246 S C -1.242 173.134 174.600 -0.372 0.000 1.098 246 S CA -0.624 57.547 58.200 -0.048 0.000 0.930 246 S CB 1.708 64.977 63.200 0.114 0.000 1.070 246 S HN 1.355 nan 8.310 nan 0.000 0.480 247 V N 2.519 122.017 119.914 -0.694 0.000 2.733 247 V HA 0.576 4.696 4.120 -0.001 0.000 0.306 247 V C -0.722 175.028 176.094 -0.574 0.000 1.084 247 V CA -0.543 61.343 62.300 -0.690 0.000 0.905 247 V CB 2.266 33.483 31.823 -1.009 0.000 1.010 247 V HN 1.250 nan 8.190 nan 0.000 0.424 248 V N 6.397 126.093 119.914 -0.363 0.000 2.320 248 V HA 0.741 4.860 4.120 -0.001 0.000 0.265 248 V C -0.105 175.825 176.094 -0.273 0.000 1.048 248 V CA -0.243 61.890 62.300 -0.279 0.000 0.865 248 V CB 1.107 32.835 31.823 -0.159 0.000 1.043 248 V HN 0.871 nan 8.190 nan 0.000 0.474 249 V N 3.608 123.308 119.914 -0.357 0.000 2.973 249 V HA 0.760 4.879 4.120 -0.001 0.000 0.314 249 V C -2.377 173.629 176.094 -0.146 0.000 1.066 249 V CA -2.639 59.471 62.300 -0.316 0.000 1.021 249 V CB 1.089 32.555 31.823 -0.595 0.000 1.076 249 V HN 0.648 nan 8.190 nan 0.000 0.462 250 P HA 0.138 nan 4.420 nan 0.000 0.267 250 P C -0.153 177.131 177.300 -0.027 0.000 1.200 250 P CA -0.008 63.072 63.100 -0.034 0.000 0.772 250 P CB 0.298 31.983 31.700 -0.024 0.000 0.855 251 L N 3.190 124.405 121.223 -0.014 0.000 2.500 251 L HA 0.177 4.516 4.340 -0.001 0.000 0.272 251 L C 1.330 178.203 176.870 0.005 0.000 1.149 251 L CA 1.379 56.226 54.840 0.012 0.000 0.897 251 L CB -0.803 41.264 42.059 0.013 0.000 1.178 251 L HN 0.778 nan 8.230 nan 0.000 0.473 252 G N 4.026 112.841 108.800 0.026 0.000 2.981 252 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.198 252 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.198 252 G C 0.745 175.650 174.900 0.009 0.000 1.806 252 G CA -0.009 45.097 45.100 0.010 0.000 1.374 252 G HN 0.527 nan 8.290 nan 0.000 0.555 253 K N 2.534 122.892 120.400 -0.070 0.000 2.640 253 K HA 0.071 4.390 4.320 -0.001 0.000 0.193 253 K C 2.284 179.011 176.600 0.213 0.000 1.036 253 K CA 1.344 57.532 56.287 -0.164 0.000 0.962 253 K CB -0.079 32.304 32.500 -0.195 0.000 0.791 253 K HN 0.734 nan 8.250 nan 0.000 0.491 254 E N 0.006 120.348 120.200 0.238 0.000 2.153 254 E HA -0.285 4.065 4.350 -0.001 0.000 0.194 254 E C 1.538 178.431 176.600 0.488 0.000 0.988 254 E CA 0.944 57.544 56.400 0.333 0.000 0.811 254 E CB -0.311 29.498 29.700 0.183 0.000 0.746 254 E HN 0.472 nan 8.360 nan 0.000 0.466 255 Q N 0.137 120.181 119.800 0.408 0.000 2.439 255 Q HA -0.127 4.212 4.340 -0.001 0.000 0.211 255 Q C 0.161 176.360 176.000 0.332 0.000 0.978 255 Q CA 0.647 56.652 55.803 0.337 0.000 0.897 255 Q CB -0.010 28.892 28.738 0.274 0.000 0.956 255 Q HN 0.317 nan 8.270 nan 0.000 0.483 256 Y N -0.329 120.064 120.300 0.155 0.000 2.801 256 Y HA 0.237 4.787 4.550 -0.001 0.000 0.340 256 Y C -0.989 174.744 175.900 -0.278 0.000 1.088 256 Y CA -0.083 57.990 58.100 -0.045 0.000 1.444 256 Y CB -0.092 38.295 38.460 -0.122 0.000 1.251 256 Y HN -0.000 nan 8.280 nan 0.000 0.522 257 Y N -1.633 118.806 120.300 0.232 0.000 2.597 257 Y HA 0.620 5.169 4.550 -0.001 0.000 0.340 257 Y C -0.134 175.853 175.900 0.145 0.000 1.097 257 Y CA -1.301 56.957 58.100 0.264 0.000 1.037 257 Y CB 2.263 40.973 38.460 0.417 0.000 1.305 257 Y HN -0.171 nan 8.280 nan 0.000 0.463 258 T N 0.691 115.378 114.554 0.222 0.000 3.105 258 T HA 0.328 4.678 4.350 -0.001 0.000 0.321 258 T C -1.364 173.011 174.700 -0.542 0.000 1.135 258 T CA -0.577 61.411 62.100 -0.186 0.000 1.053 258 T CB 1.188 69.907 68.868 -0.248 0.000 1.133 258 T HN 0.750 nan 8.240 nan 0.000 0.463 259 C N 2.731 121.526 119.300 -0.843 0.000 2.351 259 C HA 0.680 5.139 4.460 -0.001 0.000 0.359 259 C C -0.665 173.920 174.990 -0.675 0.000 1.193 259 C CA -0.279 58.123 59.018 -1.028 0.000 2.270 259 C CB 0.085 27.159 27.740 -1.110 0.000 2.369 259 C HN 0.919 nan 8.230 nan 0.000 0.553 260 H N 2.177 120.941 119.070 -0.509 0.000 2.991 260 H HA 0.354 4.909 4.556 -0.001 0.000 0.304 260 H C -0.735 174.205 175.328 -0.646 0.000 1.040 260 H CA -0.043 55.669 56.048 -0.559 0.000 1.410 260 H CB 1.543 30.956 29.762 -0.581 0.000 1.529 260 H HN 0.448 nan 8.280 nan 0.000 0.509 261 V N 6.978 126.653 119.914 -0.398 0.000 2.259 261 V HA 0.258 4.377 4.120 -0.001 0.000 0.267 261 V C -1.064 174.878 176.094 -0.255 0.000 1.051 261 V CA -0.462 61.650 62.300 -0.314 0.000 0.830 261 V CB -0.324 31.378 31.823 -0.201 0.000 1.080 261 V HN 0.409 nan 8.190 nan 0.000 0.467 262 Y N 5.860 126.131 120.300 -0.049 0.000 2.359 262 Y HA 0.562 5.111 4.550 -0.001 0.000 0.334 262 Y C 0.372 176.248 175.900 -0.039 0.000 1.058 262 Y CA -0.159 57.911 58.100 -0.051 0.000 1.244 262 Y CB 0.500 38.919 38.460 -0.069 0.000 1.187 262 Y HN 0.836 nan 8.280 nan 0.000 0.510 263 H N 1.179 120.253 119.070 0.008 0.000 2.895 263 H HA 0.205 4.761 4.556 -0.001 0.000 0.373 263 H C 0.595 175.887 175.328 -0.061 0.000 1.174 263 H CA -0.752 55.232 56.048 -0.108 0.000 1.144 263 H CB 1.646 31.285 29.762 -0.206 0.000 1.793 263 H HN 0.661 nan 8.280 nan 0.000 0.551 264 Q N 2.267 121.678 119.800 -0.649 0.000 2.437 264 Q HA -0.009 4.330 4.340 -0.001 0.000 0.210 264 Q C 0.296 176.095 176.000 -0.335 0.000 0.972 264 Q CA 1.319 56.850 55.803 -0.454 0.000 0.903 264 Q CB -0.069 28.420 28.738 -0.415 0.000 0.967 264 Q HN 0.833 nan 8.270 nan 0.000 0.486 265 G N 1.717 110.339 108.800 -0.296 0.000 3.707 265 G HA2 0.337 4.296 3.960 -0.001 0.000 0.286 265 G HA3 0.337 4.296 3.960 -0.001 0.000 0.286 265 G C -0.190 174.780 174.900 0.116 0.000 1.112 265 G CA -0.316 44.807 45.100 0.038 0.000 0.861 265 G HN 0.296 nan 8.290 nan 0.000 0.534 266 L N -2.614 118.654 121.223 0.075 0.000 2.455 266 L HA 0.680 5.020 4.340 -0.001 0.000 0.264 266 L C -2.607 174.291 176.870 0.048 0.000 0.968 266 L CA -2.304 52.582 54.840 0.076 0.000 0.827 266 L CB 2.475 44.593 42.059 0.098 0.000 1.317 266 L HN -0.218 nan 8.230 nan 0.000 0.407 267 P HA 0.138 nan 4.420 nan 0.000 0.226 267 P C -0.639 176.683 177.300 0.036 0.000 1.783 267 P CA 0.261 63.378 63.100 0.029 0.000 0.980 267 P CB 0.199 31.915 31.700 0.027 0.000 1.967 268 E N 3.444 123.672 120.200 0.048 0.000 2.046 268 E HA 0.224 4.573 4.350 -0.001 0.000 0.279 268 E C -1.825 174.810 176.600 0.059 0.000 0.989 268 E CA -2.083 54.355 56.400 0.065 0.000 0.798 268 E CB 0.948 30.708 29.700 0.101 0.000 1.086 268 E HN 0.228 nan 8.360 nan 0.000 0.399 269 P HA 0.171 nan 4.420 nan 0.000 0.271 269 P C -0.279 177.058 177.300 0.062 0.000 1.216 269 P CA -0.404 62.721 63.100 0.040 0.000 0.771 269 P CB 0.575 32.295 31.700 0.033 0.000 0.864 270 L N 0.000 121.253 121.223 0.051 0.000 2.949 270 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 270 L CA 0.000 54.879 54.840 0.064 0.000 0.813 270 L CB 0.000 42.124 42.059 0.108 0.000 0.961 270 L HN 0.000 nan 8.230 nan 0.000 0.502