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 2zsv_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 TLRWEPPP 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 0.000 174.727 174.900 -0.288 0.000 0.946 1 G CA 0.000 45.007 45.100 -0.156 0.000 0.502 2 P HA 0.493 nan 4.420 nan 0.000 0.276 2 P C -1.121 175.896 177.300 -0.472 0.000 1.252 2 P CA -0.061 62.894 63.100 -0.242 0.000 0.802 2 P CB 1.135 32.773 31.700 -0.104 0.000 1.035 3 H N -1.273 117.814 119.070 0.029 0.000 2.985 3 H HA 0.567 5.123 4.556 -0.001 0.000 0.360 3 H C -0.456 174.916 175.328 0.073 0.000 1.221 3 H CA -0.505 55.568 56.048 0.042 0.000 1.121 3 H CB 2.148 31.925 29.762 0.025 0.000 1.854 3 H HN 0.560 nan 8.280 nan 0.000 0.551 4 S N 0.981 116.825 115.700 0.240 0.000 2.541 4 S HA 0.496 4.965 4.470 -0.001 0.000 0.271 4 S C -1.645 173.093 174.600 0.230 0.000 1.133 4 S CA -0.880 57.453 58.200 0.222 0.000 0.876 4 S CB 2.279 65.609 63.200 0.215 0.000 1.105 4 S HN 0.362 nan 8.310 nan 0.000 0.470 5 L N 1.974 123.351 121.223 0.256 0.000 2.349 5 L HA 0.741 5.080 4.340 -0.001 0.000 0.278 5 L C -0.811 176.244 176.870 0.308 0.000 0.996 5 L CA -0.290 54.718 54.840 0.279 0.000 0.825 5 L CB 1.282 43.548 42.059 0.345 0.000 1.243 5 L HN 0.913 nan 8.230 nan 0.000 0.412 6 R N 4.267 124.938 120.500 0.285 0.000 2.686 6 R HA 0.535 4.874 4.340 -0.001 0.000 0.283 6 R C -1.725 174.721 176.300 0.243 0.000 0.978 6 R CA -0.706 55.605 56.100 0.352 0.000 0.897 6 R CB 2.037 32.660 30.300 0.537 0.000 1.192 6 R HN 0.464 nan 8.270 nan 0.000 0.457 7 Y N 1.400 121.967 120.300 0.446 0.000 2.335 7 Y HA 0.416 4.965 4.550 -0.001 0.000 0.338 7 Y C -0.565 175.559 175.900 0.373 0.000 0.977 7 Y CA -0.638 57.715 58.100 0.422 0.000 1.114 7 Y CB 1.255 39.869 38.460 0.257 0.000 1.182 7 Y HN 0.393 nan 8.280 nan 0.000 0.463 8 F N 2.973 123.097 119.950 0.290 0.000 2.388 8 F HA 0.571 5.097 4.527 -0.002 0.000 0.358 8 F C -0.381 175.447 175.800 0.046 0.000 1.122 8 F CA -1.114 56.991 58.000 0.174 0.000 1.056 8 F CB 1.087 40.237 39.000 0.251 0.000 1.155 8 F HN 0.088 nan 8.300 nan 0.000 0.461 9 V N 2.694 122.618 119.914 0.016 0.000 2.628 9 V HA 0.668 4.787 4.120 -0.001 0.000 0.306 9 V C -0.326 175.599 176.094 -0.282 0.000 1.045 9 V CA -0.565 61.609 62.300 -0.210 0.000 0.905 9 V CB 2.393 34.051 31.823 -0.275 0.000 0.997 9 V HN 0.739 nan 8.190 nan 0.000 0.436 10 T N 3.160 117.478 114.554 -0.393 0.000 2.921 10 T HA 0.763 5.112 4.350 -0.001 0.000 0.297 10 T C -0.617 173.922 174.700 -0.269 0.000 1.013 10 T CA -0.405 61.540 62.100 -0.258 0.000 0.990 10 T CB 1.732 70.517 68.868 -0.138 0.000 1.023 10 T HN 0.969 nan 8.240 nan 0.000 0.447 11 A N 2.502 125.251 122.820 -0.117 0.000 2.359 11 A HA 0.789 5.108 4.320 -0.001 0.000 0.303 11 A C -0.998 176.638 177.584 0.087 0.000 1.066 11 A CA -0.648 51.426 52.037 0.063 0.000 0.730 11 A CB 1.115 20.217 19.000 0.170 0.000 1.211 11 A HN 0.672 nan 8.150 nan 0.000 0.439 12 V N 2.875 122.839 119.914 0.085 0.000 2.443 12 V HA 0.460 4.579 4.120 -0.001 0.000 0.293 12 V C 0.509 176.650 176.094 0.078 0.000 1.021 12 V CA -0.424 61.917 62.300 0.068 0.000 0.848 12 V CB 1.481 33.319 31.823 0.023 0.000 0.998 12 V HN 1.089 nan 8.190 nan 0.000 0.424 13 S N 5.046 120.805 115.700 0.098 0.000 2.592 13 S HA 0.572 5.042 4.470 -0.001 0.000 0.271 13 S C 0.074 174.706 174.600 0.052 0.000 1.326 13 S CA -0.638 57.617 58.200 0.091 0.000 1.024 13 S CB 0.817 64.094 63.200 0.128 0.000 0.921 13 S HN 0.740 nan 8.310 nan 0.000 0.527 14 R N 0.927 121.454 120.500 0.044 0.000 2.638 14 R HA 0.297 4.636 4.340 -0.001 0.000 0.261 14 R C -3.083 173.231 176.300 0.025 0.000 1.515 14 R CA -1.448 54.666 56.100 0.023 0.000 1.623 14 R CB 0.715 31.024 30.300 0.016 0.000 1.347 14 R HN 0.446 nan 8.270 nan 0.000 0.705 15 P HA -0.027 nan 4.420 nan 0.000 0.264 15 P C 1.006 178.318 177.300 0.020 0.000 1.183 15 P CA 1.230 64.350 63.100 0.032 0.000 0.763 15 P CB 0.837 32.562 31.700 0.042 0.000 0.807 16 G N 2.180 110.992 108.800 0.019 0.000 2.267 16 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.257 16 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.257 16 G C 0.648 175.553 174.900 0.009 0.000 0.998 16 G CA 0.364 45.472 45.100 0.013 0.000 0.620 16 G HN 0.503 nan 8.290 nan 0.000 0.529 17 L N 0.180 121.409 121.223 0.010 0.000 2.638 17 L HA 0.585 4.924 4.340 -0.001 0.000 0.232 17 L C 1.358 178.233 176.870 0.007 0.000 1.099 17 L CA 0.593 55.437 54.840 0.006 0.000 0.883 17 L CB 0.468 42.528 42.059 0.002 0.000 1.136 17 L HN 0.927 nan 8.230 nan 0.000 0.492 18 G N -0.535 108.273 108.800 0.013 0.000 2.362 18 G HA2 0.023 3.982 3.960 -0.001 0.000 0.288 18 G HA3 0.023 3.982 3.960 -0.001 0.000 0.288 18 G C -1.470 173.444 174.900 0.023 0.000 1.305 18 G CA -0.852 44.257 45.100 0.015 0.000 0.910 18 G HN -0.197 nan 8.290 nan 0.000 0.518 19 E N 0.583 120.799 120.200 0.027 0.000 2.374 19 E HA 0.417 4.766 4.350 -0.001 0.000 0.260 19 E C -2.039 174.591 176.600 0.050 0.000 1.101 19 E CA -1.274 55.149 56.400 0.038 0.000 0.907 19 E CB 0.389 30.113 29.700 0.039 0.000 1.014 19 E HN 0.176 nan 8.360 nan 0.000 0.427 20 P HA -0.006 nan 4.420 nan 0.000 0.266 20 P C -0.192 177.167 177.300 0.098 0.000 1.193 20 P CA 0.351 63.504 63.100 0.088 0.000 0.770 20 P CB 0.420 32.190 31.700 0.117 0.000 0.836 21 R N 2.846 123.396 120.500 0.083 0.000 2.308 21 R HA 0.324 4.663 4.340 -0.001 0.000 0.305 21 R C -1.288 175.092 176.300 0.133 0.000 1.053 21 R CA -0.427 55.719 56.100 0.077 0.000 0.957 21 R CB 0.158 30.470 30.300 0.021 0.000 1.022 21 R HN 0.471 nan 8.270 nan 0.000 0.461 22 Y N 4.580 124.892 120.300 0.020 0.000 2.409 22 Y HA 0.458 5.007 4.550 -0.001 0.000 0.343 22 Y C -1.293 174.635 175.900 0.046 0.000 0.973 22 Y CA -1.123 56.997 58.100 0.034 0.000 1.064 22 Y CB 1.808 40.337 38.460 0.115 0.000 1.207 22 Y HN 0.681 nan 8.280 nan 0.000 0.452 23 M N 5.100 124.324 119.600 -0.628 0.000 2.327 23 M HA 0.416 4.895 4.480 -0.001 0.000 0.298 23 M C -1.842 174.097 176.300 -0.602 0.000 1.065 23 M CA -0.201 54.844 55.300 -0.425 0.000 0.916 23 M CB 1.909 34.363 32.600 -0.244 0.000 1.630 23 M HN 0.743 nan 8.290 nan 0.000 0.442 24 E N 3.246 123.280 120.200 -0.277 0.000 2.199 24 E HA 0.696 5.045 4.350 -0.001 0.000 0.265 24 E C -1.872 174.702 176.600 -0.044 0.000 0.882 24 E CA -0.678 55.642 56.400 -0.133 0.000 0.759 24 E CB 1.680 31.391 29.700 0.019 0.000 1.148 24 E HN 0.590 nan 8.360 nan 0.000 0.412 25 V N 2.914 122.874 119.914 0.076 0.000 2.531 25 V HA 0.625 4.744 4.120 -0.001 0.000 0.301 25 V C 0.285 176.370 176.094 -0.015 0.000 1.034 25 V CA -0.750 61.525 62.300 -0.043 0.000 0.865 25 V CB 1.832 33.617 31.823 -0.063 0.000 0.995 25 V HN 0.736 nan 8.190 nan 0.000 0.424 26 G N 2.794 111.411 108.800 -0.305 0.000 2.400 26 G HA2 0.700 4.659 3.960 -0.001 0.000 0.333 26 G HA3 0.700 4.659 3.960 -0.001 0.000 0.333 26 G C -1.788 172.911 174.900 -0.335 0.000 1.143 26 G CA -0.399 44.418 45.100 -0.471 0.000 0.914 26 G HN 0.494 nan 8.290 nan 0.000 0.480 27 Y N 0.196 120.634 120.300 0.230 0.000 2.406 27 Y HA 0.473 5.022 4.550 -0.001 0.000 0.340 27 Y C -0.191 175.827 175.900 0.198 0.000 0.975 27 Y CA -0.826 57.446 58.100 0.287 0.000 1.056 27 Y CB 2.813 41.330 38.460 0.095 0.000 1.210 27 Y HN 0.362 nan 8.280 nan 0.000 0.448 28 V N 3.277 123.319 119.914 0.212 0.000 2.417 28 V HA 0.238 4.357 4.120 -0.001 0.000 0.291 28 V C -0.657 175.552 176.094 0.191 0.000 1.024 28 V CA -1.030 61.303 62.300 0.055 0.000 0.861 28 V CB 1.352 33.067 31.823 -0.181 0.000 0.985 28 V HN 0.883 nan 8.190 nan 0.000 0.436 29 D N 3.907 124.425 120.400 0.197 0.000 2.692 29 D HA -0.190 4.449 4.640 -0.001 0.000 0.233 29 D C 0.614 177.028 176.300 0.191 0.000 1.172 29 D CA 1.379 55.493 54.000 0.191 0.000 0.636 29 D CB -0.784 40.137 40.800 0.202 0.000 1.028 29 D HN 0.922 nan 8.370 nan 0.000 0.419 30 D N -2.763 117.760 120.400 0.206 0.000 3.077 30 D HA -0.198 4.442 4.640 -0.001 0.000 0.217 30 D C 0.287 176.774 176.300 0.310 0.000 1.162 30 D CA 1.703 55.791 54.000 0.146 0.000 0.943 30 D CB -1.883 38.939 40.800 0.037 0.000 1.122 30 D HN 0.606 nan 8.370 nan 0.000 0.413 31 T N -1.742 113.060 114.554 0.412 0.000 2.771 31 T HA 0.458 4.808 4.350 -0.001 0.000 0.281 31 T C -0.013 174.928 174.700 0.402 0.000 0.982 31 T CA -0.802 61.553 62.100 0.425 0.000 0.978 31 T CB 2.792 71.889 68.868 0.382 0.000 0.930 31 T HN 0.140 nan 8.240 nan 0.000 0.447 32 E N 2.540 122.865 120.200 0.208 0.000 2.415 32 E HA 0.222 4.571 4.350 -0.001 0.000 0.263 32 E C -0.227 176.377 176.600 0.007 0.000 0.995 32 E CA -0.410 55.846 56.400 -0.239 0.000 0.915 32 E CB 0.247 29.756 29.700 -0.319 0.000 0.951 32 E HN 0.786 nan 8.360 nan 0.000 0.449 33 F N 3.517 123.300 119.950 -0.277 0.000 2.880 33 F HA 0.252 4.779 4.527 -0.001 0.000 0.346 33 F C -0.742 174.928 175.800 -0.218 0.000 1.054 33 F CA -0.292 57.535 58.000 -0.288 0.000 1.151 33 F CB 0.174 38.990 39.000 -0.306 0.000 1.066 33 F HN 0.145 nan 8.300 nan 0.000 0.566 34 V N -0.385 119.057 119.914 -0.786 0.000 3.087 34 V HA 0.755 4.875 4.120 -0.001 0.000 0.306 34 V C -1.021 174.870 176.094 -0.338 0.000 1.187 34 V CA -1.159 60.888 62.300 -0.421 0.000 0.999 34 V CB 1.945 33.597 31.823 -0.285 0.000 1.049 34 V HN 0.491 nan 8.190 nan 0.000 0.431 35 R N 2.176 122.500 120.500 -0.293 0.000 2.604 35 R HA 0.699 5.038 4.340 -0.001 0.000 0.270 35 R C -2.536 173.480 176.300 -0.472 0.000 1.052 35 R CA -0.567 55.318 56.100 -0.359 0.000 0.902 35 R CB 2.419 32.561 30.300 -0.264 0.000 1.233 35 R HN 0.926 nan 8.270 nan 0.000 0.455 36 F N 3.218 122.775 119.950 -0.655 0.000 2.507 36 F HA 0.469 4.996 4.527 -0.001 0.000 0.325 36 F C -1.382 174.256 175.800 -0.269 0.000 1.116 36 F CA -0.546 57.154 58.000 -0.500 0.000 0.930 36 F CB 1.870 40.519 39.000 -0.585 0.000 1.146 36 F HN 0.497 nan 8.300 nan 0.000 0.447 37 D N 2.954 122.868 120.400 -0.810 0.000 2.620 37 D HA 0.165 4.804 4.640 -0.001 0.000 0.252 37 D C 0.328 176.227 176.300 -0.668 0.000 1.207 37 D CA -0.164 53.510 54.000 -0.542 0.000 0.884 37 D CB 2.045 42.646 40.800 -0.332 0.000 1.262 37 D HN 0.535 nan 8.370 nan 0.000 0.552 38 S N 2.360 117.825 115.700 -0.391 0.000 2.515 38 S HA -0.119 4.350 4.470 -0.001 0.000 0.231 38 S C 0.866 175.381 174.600 -0.142 0.000 0.987 38 S CA 0.117 58.194 58.200 -0.205 0.000 0.936 38 S CB -0.029 63.264 63.200 0.155 0.000 0.766 38 S HN 0.377 nan 8.310 nan 0.000 0.528 39 D N 2.289 122.599 120.400 -0.151 0.000 2.767 39 D HA 0.590 5.230 4.640 -0.001 0.000 0.231 39 D C -0.115 176.124 176.300 -0.102 0.000 1.105 39 D CA 0.255 54.198 54.000 -0.095 0.000 1.024 39 D CB -0.428 40.324 40.800 -0.080 0.000 1.123 39 D HN 0.570 nan 8.370 nan 0.000 0.470 40 A N 0.158 122.921 122.820 -0.096 0.000 2.610 40 A HA 0.603 4.922 4.320 -0.001 0.000 0.291 40 A C 0.881 178.437 177.584 -0.048 0.000 1.086 40 A CA -0.031 51.956 52.037 -0.083 0.000 0.677 40 A CB 0.429 19.357 19.000 -0.119 0.000 1.278 40 A HN 0.071 nan 8.150 nan 0.000 0.414 41 E N 0.222 120.401 120.200 -0.035 0.000 2.106 41 E HA -0.074 4.275 4.350 -0.001 0.000 0.192 41 E C 0.621 177.220 176.600 -0.003 0.000 0.984 41 E CA 1.771 58.161 56.400 -0.016 0.000 0.806 41 E CB -0.153 29.538 29.700 -0.015 0.000 0.750 41 E HN 0.718 nan 8.360 nan 0.000 0.458 42 N N 0.315 119.010 118.700 -0.008 0.000 2.752 42 N HA 0.206 4.945 4.740 -0.001 0.000 0.260 42 N C -3.016 172.501 175.510 0.012 0.000 1.562 42 N CA -2.082 50.977 53.050 0.015 0.000 0.788 42 N CB 1.410 39.906 38.487 0.015 0.000 1.192 42 N HN 0.093 nan 8.380 nan 0.000 0.503 43 P HA 0.235 nan 4.420 nan 0.000 0.272 43 P C -0.665 176.676 177.300 0.068 0.000 1.223 43 P CA 0.021 63.060 63.100 -0.103 0.000 0.784 43 P CB 1.066 32.612 31.700 -0.257 0.000 0.923 44 R N 0.080 120.581 120.500 0.001 0.000 2.710 44 R HA 0.412 4.751 4.340 -0.001 0.000 0.270 44 R C -1.118 175.372 176.300 0.316 0.000 1.021 44 R CA -1.013 55.253 56.100 0.275 0.000 0.889 44 R CB 0.261 30.652 30.300 0.152 0.000 1.243 44 R HN 0.162 nan 8.270 nan 0.000 0.464 45 Y N 1.361 121.899 120.300 0.397 0.000 2.511 45 Y HA 0.093 4.642 4.550 -0.001 0.000 0.332 45 Y C 0.089 176.066 175.900 0.128 0.000 1.177 45 Y CA 1.092 59.404 58.100 0.354 0.000 1.422 45 Y CB 0.902 39.625 38.460 0.438 0.000 1.271 45 Y HN 0.479 nan 8.280 nan 0.000 0.550 46 E N 6.113 126.347 120.200 0.056 0.000 2.238 46 E HA 0.333 4.682 4.350 -0.001 0.000 0.267 46 E C -2.626 173.887 176.600 -0.146 0.000 0.887 46 E CA -2.418 53.861 56.400 -0.201 0.000 0.769 46 E CB 1.700 31.277 29.700 -0.205 0.000 1.187 46 E HN 0.315 nan 8.360 nan 0.000 0.416 47 P HA 0.136 nan 4.420 nan 0.000 0.274 47 P C -0.140 177.063 177.300 -0.161 0.000 1.231 47 P CA -0.335 62.712 63.100 -0.089 0.000 0.790 47 P CB 1.056 32.681 31.700 -0.126 0.000 0.951 48 R N 0.265 120.657 120.500 -0.181 0.000 2.509 48 R HA 0.473 4.812 4.340 -0.001 0.000 0.297 48 R C 0.150 176.333 176.300 -0.194 0.000 0.951 48 R CA -0.266 55.724 56.100 -0.182 0.000 1.103 48 R CB 0.408 30.592 30.300 -0.194 0.000 1.283 48 R HN 0.563 nan 8.270 nan 0.000 0.534 49 A N 0.340 122.974 122.820 -0.310 0.000 2.449 49 A HA 0.509 4.828 4.320 -0.001 0.000 0.302 49 A C 0.613 177.938 177.584 -0.430 0.000 1.048 49 A CA -0.642 51.140 52.037 -0.425 0.000 0.708 49 A CB 1.601 20.132 19.000 -0.781 0.000 1.274 49 A HN 0.005 nan 8.150 nan 0.000 0.410 50 R N 1.535 121.912 120.500 -0.205 0.000 2.127 50 R HA -0.145 4.194 4.340 -0.001 0.000 0.238 50 R C 1.575 177.890 176.300 0.024 0.000 1.134 50 R CA 2.102 58.166 56.100 -0.059 0.000 0.975 50 R CB -0.124 30.195 30.300 0.032 0.000 0.865 50 R HN 0.968 nan 8.270 nan 0.000 0.447 51 W N -0.586 120.771 121.300 0.095 0.000 2.611 51 W HA -0.028 4.632 4.660 -0.001 0.000 0.251 51 W C 0.967 177.576 176.519 0.150 0.000 1.265 51 W CA 0.136 57.544 57.345 0.104 0.000 1.295 51 W CB -0.480 29.031 29.460 0.085 0.000 1.129 51 W HN -0.039 nan 8.180 nan 0.000 0.630 52 M N 1.496 121.039 119.600 -0.094 0.000 2.492 52 M HA -0.035 4.444 4.480 -0.001 0.000 0.262 52 M C 1.617 178.101 176.300 0.307 0.000 1.090 52 M CA 0.952 56.310 55.300 0.097 0.000 1.110 52 M CB -0.930 31.674 32.600 0.007 0.000 1.407 52 M HN 0.130 nan 8.290 nan 0.000 0.470 53 E N 0.524 120.841 120.200 0.195 0.000 2.265 53 E HA -0.227 4.123 4.350 -0.001 0.000 0.196 53 E C 1.868 178.619 176.600 0.253 0.000 0.996 53 E CA 1.019 57.535 56.400 0.194 0.000 0.832 53 E CB -0.071 29.677 29.700 0.078 0.000 0.756 53 E HN 0.673 nan 8.360 nan 0.000 0.491 54 Q N 0.761 120.702 119.800 0.235 0.000 2.378 54 Q HA -0.006 4.333 4.340 -0.001 0.000 0.205 54 Q C 0.164 176.285 176.000 0.202 0.000 0.954 54 Q CA 0.400 56.322 55.803 0.199 0.000 0.901 54 Q CB 0.068 28.906 28.738 0.167 0.000 0.981 54 Q HN 0.034 nan 8.270 nan 0.000 0.483 55 E N 2.009 122.334 120.200 0.209 0.000 2.452 55 E HA 0.117 4.466 4.350 -0.001 0.000 0.261 55 E C 0.228 176.994 176.600 0.277 0.000 0.987 55 E CA 0.636 57.072 56.400 0.058 0.000 0.926 55 E CB 0.711 30.123 29.700 -0.480 0.000 0.934 55 E HN 0.372 nan 8.360 nan 0.000 0.452 56 G N 2.990 111.912 108.800 0.204 0.000 2.588 56 G HA2 0.198 4.157 3.960 -0.001 0.000 0.281 56 G HA3 0.198 4.157 3.960 -0.001 0.000 0.281 56 G C -1.466 173.658 174.900 0.373 0.000 1.236 56 G CA -0.902 44.361 45.100 0.271 0.000 0.969 56 G HN 0.300 nan 8.290 nan 0.000 0.504 57 P HA -0.088 nan 4.420 nan 0.000 0.218 57 P C 1.139 178.589 177.300 0.251 0.000 1.148 57 P CA 1.205 64.509 63.100 0.340 0.000 0.822 57 P CB 0.318 32.143 31.700 0.208 0.000 0.784 58 E N -1.327 118.978 120.200 0.177 0.000 2.153 58 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 58 E C 2.104 178.745 176.600 0.067 0.000 0.988 58 E CA 0.756 57.223 56.400 0.113 0.000 0.811 58 E CB -0.621 29.137 29.700 0.098 0.000 0.746 58 E HN 0.282 nan 8.360 nan 0.000 0.466 59 Y N -0.048 120.216 120.300 -0.061 0.000 2.089 59 Y HA -0.283 4.267 4.550 -0.001 0.000 0.282 59 Y C 1.671 177.374 175.900 -0.328 0.000 1.139 59 Y CA 1.845 59.790 58.100 -0.259 0.000 1.123 59 Y CB -0.523 37.696 38.460 -0.401 0.000 0.980 59 Y HN 0.060 nan 8.280 nan 0.000 0.493 60 W N 0.641 122.001 121.300 0.100 0.000 2.321 60 W HA -0.215 4.444 4.660 -0.001 0.000 0.306 60 W C 2.520 178.988 176.519 -0.084 0.000 1.217 60 W CA 1.476 58.824 57.345 0.005 0.000 1.257 60 W CB -0.613 28.933 29.460 0.142 0.000 1.145 60 W HN 0.195 nan 8.180 nan 0.000 0.509 61 E N 1.053 121.339 120.200 0.143 0.000 2.077 61 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 61 E C 2.139 178.706 176.600 -0.055 0.000 0.989 61 E CA 1.731 58.171 56.400 0.067 0.000 0.800 61 E CB -0.326 29.412 29.700 0.064 0.000 0.746 61 E HN 0.192 nan 8.360 nan 0.000 0.452 62 R N -0.005 120.400 120.500 -0.158 0.000 2.073 62 R HA -0.130 4.209 4.340 -0.001 0.000 0.234 62 R C 2.008 178.096 176.300 -0.355 0.000 1.134 62 R CA 1.636 57.594 56.100 -0.236 0.000 0.952 62 R CB -0.118 30.015 30.300 -0.278 0.000 0.850 62 R HN 0.105 nan 8.270 nan 0.000 0.433 63 E N -0.079 119.778 120.200 -0.572 0.000 2.110 63 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 63 E C 1.986 178.334 176.600 -0.419 0.000 0.988 63 E CA 1.704 57.634 56.400 -0.782 0.000 0.804 63 E CB -0.460 28.400 29.700 -1.399 0.000 0.745 63 E HN 0.375 nan 8.360 nan 0.000 0.458 64 T N 1.952 116.434 114.554 -0.120 0.000 2.674 64 T HA -0.131 4.218 4.350 -0.001 0.000 0.265 64 T C 1.773 176.432 174.700 -0.069 0.000 1.039 64 T CA 1.141 63.296 62.100 0.091 0.000 1.150 64 T CB -0.061 68.941 68.868 0.224 0.000 0.864 64 T HN 0.085 nan 8.240 nan 0.000 0.427 65 Q N 1.014 120.767 119.800 -0.078 0.000 2.084 65 Q HA -0.061 4.278 4.340 -0.001 0.000 0.202 65 Q C 2.241 178.152 176.000 -0.148 0.000 0.978 65 Q CA 1.318 57.068 55.803 -0.088 0.000 0.844 65 Q CB -0.406 28.292 28.738 -0.067 0.000 0.898 65 Q HN 0.518 nan 8.270 nan 0.000 0.426 66 K N 0.523 120.806 120.400 -0.195 0.000 2.097 66 K HA -0.078 4.241 4.320 -0.001 0.000 0.206 66 K C 2.016 178.477 176.600 -0.230 0.000 1.049 66 K CA 1.145 57.306 56.287 -0.210 0.000 0.933 66 K CB -0.079 32.268 32.500 -0.254 0.000 0.717 66 K HN 0.128 nan 8.250 nan 0.000 0.442 67 A N 1.381 124.019 122.820 -0.302 0.000 1.902 67 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 67 A C 1.899 179.182 177.584 -0.503 0.000 1.181 67 A CA 1.724 53.499 52.037 -0.435 0.000 0.623 67 A CB -0.381 18.046 19.000 -0.956 0.000 0.818 67 A HN 0.329 nan 8.150 nan 0.000 0.443 68 K N -0.718 119.428 120.400 -0.424 0.000 2.063 68 K HA -0.108 4.211 4.320 -0.001 0.000 0.208 68 K C 2.092 178.590 176.600 -0.169 0.000 1.048 68 K CA 1.184 57.363 56.287 -0.181 0.000 0.928 68 K CB -0.427 32.052 32.500 -0.035 0.000 0.713 68 K HN 0.478 nan 8.250 nan 0.000 0.442 69 G N 1.331 110.031 108.800 -0.167 0.000 2.404 69 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.215 69 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.215 69 G C 1.286 176.085 174.900 -0.168 0.000 1.174 69 G CA 0.613 45.629 45.100 -0.140 0.000 0.780 69 G HN 0.172 nan 8.290 nan 0.000 0.537 70 N N 0.729 119.319 118.700 -0.182 0.000 2.036 70 N HA -0.146 4.593 4.740 -0.001 0.000 0.195 70 N C 2.017 177.349 175.510 -0.296 0.000 1.037 70 N CA 1.467 54.438 53.050 -0.133 0.000 0.855 70 N CB -0.542 37.971 38.487 0.043 0.000 1.033 70 N HN 0.625 nan 8.380 nan 0.000 0.423 71 E N 0.603 120.346 120.200 -0.761 0.000 2.065 71 E HA -0.253 4.097 4.350 -0.001 0.000 0.201 71 E C 1.586 178.036 176.600 -0.250 0.000 1.016 71 E CA 1.319 57.217 56.400 -0.837 0.000 0.818 71 E CB 0.081 29.518 29.700 -0.439 0.000 0.749 71 E HN 0.294 nan 8.360 nan 0.000 0.453 72 Q N 0.128 119.828 119.800 -0.166 0.000 2.170 72 Q HA -0.094 4.246 4.340 -0.001 0.000 0.203 72 Q C 2.410 178.358 176.000 -0.087 0.000 0.976 72 Q CA 1.357 57.108 55.803 -0.087 0.000 0.858 72 Q CB -0.196 28.500 28.738 -0.070 0.000 0.907 72 Q HN 0.231 nan 8.270 nan 0.000 0.433 73 S N 0.596 116.215 115.700 -0.136 0.000 2.368 73 S HA -0.085 4.384 4.470 -0.001 0.000 0.225 73 S C 1.677 176.149 174.600 -0.214 0.000 1.030 73 S CA 1.001 59.084 58.200 -0.195 0.000 0.999 73 S CB -0.324 62.697 63.200 -0.298 0.000 0.844 73 S HN 0.291 nan 8.310 nan 0.000 0.459 74 F N 1.612 121.515 119.950 -0.078 0.000 2.234 74 F HA 0.055 4.581 4.527 -0.001 0.000 0.299 74 F C 2.460 178.258 175.800 -0.002 0.000 1.087 74 F CA 0.755 58.757 58.000 0.002 0.000 1.340 74 F CB -0.304 38.742 39.000 0.076 0.000 1.031 74 F HN 0.065 nan 8.300 nan 0.000 0.500 75 R N 0.462 121.032 120.500 0.116 0.000 2.083 75 R HA -0.161 4.179 4.340 -0.001 0.000 0.237 75 R C 2.074 178.387 176.300 0.021 0.000 1.137 75 R CA 1.862 58.004 56.100 0.069 0.000 0.951 75 R CB -0.611 29.709 30.300 0.034 0.000 0.851 75 R HN 0.171 nan 8.270 nan 0.000 0.434 76 V N 1.675 121.575 119.914 -0.022 0.000 2.295 76 V HA -0.236 3.883 4.120 -0.001 0.000 0.246 76 V C 1.728 177.770 176.094 -0.088 0.000 1.049 76 V CA 2.127 64.393 62.300 -0.056 0.000 1.024 76 V CB -0.521 31.258 31.823 -0.074 0.000 0.648 76 V HN 0.390 nan 8.190 nan 0.000 0.447 77 D N 0.123 120.465 120.400 -0.096 0.000 2.149 77 D HA -0.148 4.491 4.640 -0.001 0.000 0.198 77 D C 2.124 178.340 176.300 -0.139 0.000 0.990 77 D CA 1.157 55.072 54.000 -0.143 0.000 0.839 77 D CB -0.299 40.438 40.800 -0.104 0.000 0.948 77 D HN 0.345 nan 8.370 nan 0.000 0.460 78 L N 0.404 121.615 121.223 -0.020 0.000 2.042 78 L HA -0.156 4.183 4.340 -0.001 0.000 0.210 78 L C 2.632 179.460 176.870 -0.070 0.000 1.076 78 L CA 1.223 56.066 54.840 0.004 0.000 0.749 78 L CB -0.209 41.911 42.059 0.101 0.000 0.893 78 L HN -0.043 nan 8.230 nan 0.000 0.432 79 R N -0.879 119.580 120.500 -0.069 0.000 2.075 79 R HA -0.117 4.222 4.340 -0.001 0.000 0.232 79 R C 2.274 178.476 176.300 -0.163 0.000 1.126 79 R CA 1.802 57.853 56.100 -0.082 0.000 0.963 79 R CB -0.712 29.555 30.300 -0.054 0.000 0.858 79 R HN 0.343 nan 8.270 nan 0.000 0.435 80 T N 1.905 116.310 114.554 -0.249 0.000 2.684 80 T HA -0.119 4.231 4.350 -0.001 0.000 0.267 80 T C 1.901 176.212 174.700 -0.648 0.000 1.036 80 T CA 1.171 63.008 62.100 -0.439 0.000 1.148 80 T CB -0.163 68.386 68.868 -0.531 0.000 0.863 80 T HN 0.146 nan 8.240 nan 0.000 0.436 81 L N 0.379 121.260 121.223 -0.569 0.000 2.141 81 L HA -0.002 4.337 4.340 -0.001 0.000 0.209 81 L C 2.455 179.239 176.870 -0.144 0.000 1.094 81 L CA 0.780 55.321 54.840 -0.498 0.000 0.763 81 L CB -0.652 40.937 42.059 -0.784 0.000 0.908 81 L HN 0.261 nan 8.230 nan 0.000 0.437 82 L N -0.262 120.878 121.223 -0.138 0.000 2.043 82 L HA -0.212 4.127 4.340 -0.001 0.000 0.212 82 L C 2.652 179.533 176.870 0.018 0.000 1.075 82 L CA 1.658 56.472 54.840 -0.044 0.000 0.752 82 L CB -1.248 40.785 42.059 -0.044 0.000 0.891 82 L HN 0.356 nan 8.230 nan 0.000 0.432 83 G N -1.317 107.466 108.800 -0.028 0.000 2.404 83 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.215 83 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.215 83 G C 1.341 176.318 174.900 0.128 0.000 1.174 83 G CA 0.329 45.448 45.100 0.032 0.000 0.780 83 G HN 0.183 nan 8.290 nan 0.000 0.537 84 Y N 0.013 120.260 120.300 -0.089 0.000 2.165 84 Y HA -0.068 4.481 4.550 -0.001 0.000 0.286 84 Y C 2.276 178.019 175.900 -0.262 0.000 1.155 84 Y CA 0.286 58.261 58.100 -0.209 0.000 1.164 84 Y CB -0.920 37.351 38.460 -0.315 0.000 0.978 84 Y HN 0.327 nan 8.280 nan 0.000 0.513 85 Y N -0.297 120.085 120.300 0.136 0.000 2.466 85 Y HA 0.098 4.647 4.550 -0.001 0.000 0.272 85 Y C 0.951 176.893 175.900 0.071 0.000 1.169 85 Y CA 0.074 58.239 58.100 0.107 0.000 1.285 85 Y CB -0.261 38.285 38.460 0.142 0.000 1.078 85 Y HN 0.096 nan 8.280 nan 0.000 0.523 86 N N 1.573 120.366 118.700 0.155 0.000 2.727 86 N HA -0.235 4.504 4.740 -0.001 0.000 0.251 86 N C -1.003 174.573 175.510 0.110 0.000 1.040 86 N CA 0.581 53.693 53.050 0.103 0.000 0.712 86 N CB -1.087 37.446 38.487 0.076 0.000 0.912 86 N HN 0.506 nan 8.380 nan 0.000 0.545 87 Q N -0.293 119.571 119.800 0.107 0.000 2.248 87 Q HA 0.470 4.810 4.340 -0.001 0.000 0.263 87 Q C 0.139 176.183 176.000 0.074 0.000 1.007 87 Q CA -0.703 55.156 55.803 0.093 0.000 0.877 87 Q CB 1.454 30.223 28.738 0.051 0.000 1.315 87 Q HN 0.413 nan 8.270 nan 0.000 0.454 88 S N 0.263 116.020 115.700 0.094 0.000 2.572 88 S HA 0.181 4.650 4.470 -0.001 0.000 0.279 88 S C 0.996 175.651 174.600 0.090 0.000 1.341 88 S CA 0.351 58.601 58.200 0.082 0.000 1.043 88 S CB 0.838 64.086 63.200 0.081 0.000 0.887 88 S HN 0.704 nan 8.310 nan 0.000 0.516 89 K N 2.718 123.157 120.400 0.065 0.000 2.504 89 K HA 0.170 4.489 4.320 -0.001 0.000 0.195 89 K C 1.854 178.498 176.600 0.074 0.000 1.036 89 K CA 1.166 57.491 56.287 0.064 0.000 0.984 89 K CB -1.162 31.363 32.500 0.041 0.000 0.788 89 K HN 0.880 nan 8.250 nan 0.000 0.488 90 G N 0.192 109.036 108.800 0.073 0.000 2.603 90 G HA2 0.304 4.263 3.960 -0.001 0.000 0.214 90 G HA3 0.304 4.263 3.960 -0.001 0.000 0.214 90 G C 0.922 175.854 174.900 0.053 0.000 1.140 90 G CA 0.578 45.711 45.100 0.055 0.000 0.800 90 G HN 0.745 nan 8.290 nan 0.000 0.533 91 G N -0.172 108.678 108.800 0.085 0.000 2.451 91 G HA2 0.409 4.368 3.960 -0.001 0.000 0.303 91 G HA3 0.409 4.368 3.960 -0.001 0.000 0.303 91 G C -0.282 174.599 174.900 -0.033 0.000 1.166 91 G CA -0.030 45.070 45.100 0.000 0.000 0.884 91 G HN 0.187 nan 8.290 nan 0.000 0.514 92 S N -0.088 115.507 115.700 -0.174 0.000 2.545 92 S HA 0.443 4.912 4.470 -0.001 0.000 0.275 92 S C -0.310 174.039 174.600 -0.418 0.000 1.299 92 S CA -0.616 57.492 58.200 -0.153 0.000 1.048 92 S CB 0.070 63.202 63.200 -0.113 0.000 0.938 92 S HN 0.566 nan 8.310 nan 0.000 0.496 93 H N 1.718 120.777 119.070 -0.019 0.000 2.894 93 H HA 0.472 5.027 4.556 -0.001 0.000 0.368 93 H C -0.779 174.537 175.328 -0.021 0.000 1.181 93 H CA -0.685 55.313 56.048 -0.082 0.000 1.146 93 H CB 2.000 31.740 29.762 -0.036 0.000 1.839 93 H HN 0.508 nan 8.280 nan 0.000 0.557 94 T N 2.271 116.852 114.554 0.045 0.000 2.881 94 T HA 0.443 4.792 4.350 -0.001 0.000 0.290 94 T C 0.230 175.029 174.700 0.164 0.000 1.000 94 T CA -0.575 61.567 62.100 0.070 0.000 0.978 94 T CB 1.025 69.889 68.868 -0.007 0.000 0.997 94 T HN 0.275 nan 8.240 nan 0.000 0.443 95 I N 2.913 123.600 120.570 0.195 0.000 2.412 95 I HA 0.457 4.626 4.170 -0.001 0.000 0.296 95 I C 0.008 176.157 176.117 0.053 0.000 0.987 95 I CA -0.762 60.667 61.300 0.216 0.000 1.180 95 I CB 1.750 39.931 38.000 0.302 0.000 1.340 95 I HN 0.431 nan 8.210 nan 0.000 0.455 96 Q N 4.325 124.148 119.800 0.038 0.000 2.394 96 Q HA 0.745 5.085 4.340 -0.001 0.000 0.273 96 Q C -1.511 174.403 176.000 -0.143 0.000 1.089 96 Q CA -0.802 54.963 55.803 -0.063 0.000 0.812 96 Q CB 3.512 32.244 28.738 -0.010 0.000 1.353 96 Q HN 0.389 nan 8.270 nan 0.000 0.438 97 V N 2.385 122.156 119.914 -0.238 0.000 2.841 97 V HA 0.563 4.682 4.120 -0.001 0.000 0.310 97 V C -0.838 175.110 176.094 -0.243 0.000 1.090 97 V CA -0.688 61.432 62.300 -0.300 0.000 0.930 97 V CB 2.024 33.581 31.823 -0.443 0.000 1.014 97 V HN 0.648 nan 8.190 nan 0.000 0.425 98 I N 2.751 123.183 120.570 -0.230 0.000 2.406 98 I HA 0.617 4.787 4.170 -0.001 0.000 0.290 98 I C -0.180 175.806 176.117 -0.219 0.000 0.999 98 I CA -0.143 60.946 61.300 -0.351 0.000 1.124 98 I CB 1.968 39.690 38.000 -0.462 0.000 1.289 98 I HN 0.622 nan 8.210 nan 0.000 0.441 99 S N 4.068 119.660 115.700 -0.181 0.000 2.614 99 S HA 0.933 5.402 4.470 -0.001 0.000 0.288 99 S C -0.501 174.043 174.600 -0.095 0.000 1.137 99 S CA -0.232 57.879 58.200 -0.149 0.000 0.992 99 S CB 1.490 64.720 63.200 0.050 0.000 1.026 99 S HN 0.990 nan 8.310 nan 0.000 0.486 100 G N 1.543 110.164 108.800 -0.297 0.000 2.325 100 G HA2 0.472 4.432 3.960 -0.001 0.000 0.295 100 G HA3 0.472 4.432 3.960 -0.001 0.000 0.295 100 G C -1.090 173.877 174.900 0.113 0.000 1.274 100 G CA 0.065 45.200 45.100 0.058 0.000 0.857 100 G HN 1.603 nan 8.290 nan 0.000 0.499 101 c N -1.203 117.544 118.600 0.245 0.000 2.626 101 c HA 0.899 5.468 4.570 -0.001 0.000 0.310 101 c C -0.583 173.659 174.090 0.254 0.000 1.191 101 c CA -1.092 55.378 56.329 0.235 0.000 1.517 101 c CB 1.102 43.696 42.510 0.140 0.000 2.102 101 c HN 0.826 nan 8.230 nan 0.000 0.479 102 E N 1.423 121.758 120.200 0.225 0.000 2.158 102 E HA 0.583 4.933 4.350 -0.001 0.000 0.271 102 E C -0.391 176.279 176.600 0.117 0.000 0.911 102 E CA -0.555 55.946 56.400 0.168 0.000 0.767 102 E CB 2.180 31.962 29.700 0.135 0.000 1.120 102 E HN 0.820 nan 8.360 nan 0.000 0.405 103 V N 0.167 120.148 119.914 0.112 0.000 2.715 103 V HA 0.852 4.971 4.120 -0.001 0.000 0.310 103 V C 0.427 176.561 176.094 0.067 0.000 1.054 103 V CA -0.628 61.723 62.300 0.085 0.000 0.928 103 V CB 1.566 33.441 31.823 0.088 0.000 1.007 103 V HN 0.653 nan 8.190 nan 0.000 0.437 104 G N 2.263 111.089 108.800 0.043 0.000 2.616 104 G HA2 0.387 4.346 3.960 -0.001 0.000 0.268 104 G HA3 0.387 4.346 3.960 -0.001 0.000 0.268 104 G C 0.977 175.898 174.900 0.034 0.000 1.213 104 G CA 0.043 45.156 45.100 0.020 0.000 0.926 104 G HN 1.555 nan 8.290 nan 0.000 0.523 105 S N -0.536 115.170 115.700 0.010 0.000 2.442 105 S HA -0.156 4.313 4.470 -0.001 0.000 0.236 105 S C 1.433 176.052 174.600 0.031 0.000 1.007 105 S CA 1.547 59.764 58.200 0.028 0.000 0.965 105 S CB -0.168 63.033 63.200 0.001 0.000 0.773 105 S HN 0.692 nan 8.310 nan 0.000 0.504 106 D N 0.601 121.011 120.400 0.018 0.000 2.349 106 D HA 0.238 4.878 4.640 -0.001 0.000 0.224 106 D C 1.422 177.729 176.300 0.011 0.000 1.029 106 D CA 0.552 54.559 54.000 0.011 0.000 0.879 106 D CB -0.820 39.982 40.800 0.004 0.000 0.906 106 D HN 0.520 nan 8.370 nan 0.000 0.528 107 G N 0.110 108.925 108.800 0.024 0.000 2.184 107 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.264 107 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.264 107 G C 0.348 175.256 174.900 0.012 0.000 0.975 107 G CA -0.085 45.025 45.100 0.017 0.000 0.642 107 G HN 0.349 nan 8.290 nan 0.000 0.536 108 R N -0.303 120.205 120.500 0.014 0.000 2.539 108 R HA 0.430 4.769 4.340 -0.001 0.000 0.275 108 R C 0.481 176.795 176.300 0.023 0.000 1.077 108 R CA -0.919 55.188 56.100 0.012 0.000 1.097 108 R CB 0.769 31.075 30.300 0.009 0.000 1.018 108 R HN 0.322 nan 8.270 nan 0.000 0.483 109 L N 3.214 124.450 121.223 0.022 0.000 2.462 109 L HA 0.011 4.350 4.340 -0.001 0.000 0.272 109 L C 0.986 177.878 176.870 0.037 0.000 1.166 109 L CA 0.685 55.547 54.840 0.036 0.000 0.880 109 L CB 0.287 42.365 42.059 0.033 0.000 1.142 109 L HN 0.628 nan 8.230 nan 0.000 0.473 110 L N 4.018 125.270 121.223 0.047 0.000 2.221 110 L HA 0.248 4.587 4.340 -0.001 0.000 0.202 110 L C 0.841 177.740 176.870 0.047 0.000 1.074 110 L CA 0.258 55.120 54.840 0.038 0.000 0.795 110 L CB 0.009 42.087 42.059 0.031 0.000 0.960 110 L HN 0.642 nan 8.230 nan 0.000 0.458 111 R N -0.504 120.044 120.500 0.080 0.000 2.536 111 R HA 0.458 4.797 4.340 -0.001 0.000 0.269 111 R C -1.138 175.279 176.300 0.194 0.000 1.113 111 R CA -0.346 55.818 56.100 0.107 0.000 0.948 111 R CB 1.712 32.055 30.300 0.071 0.000 1.237 111 R HN 0.015 nan 8.270 nan 0.000 0.441 112 G N 3.038 111.956 108.800 0.196 0.000 2.416 112 G HA2 0.613 4.572 3.960 -0.001 0.000 0.329 112 G HA3 0.613 4.572 3.960 -0.001 0.000 0.329 112 G C -1.611 173.486 174.900 0.330 0.000 1.173 112 G CA -0.498 44.742 45.100 0.233 0.000 0.929 112 G HN 0.599 nan 8.290 nan 0.000 0.475 113 Y N -1.162 119.216 120.300 0.130 0.000 2.656 113 Y HA 0.781 5.331 4.550 -0.001 0.000 0.334 113 Y C -1.059 174.954 175.900 0.188 0.000 1.179 113 Y CA -1.385 56.796 58.100 0.135 0.000 1.050 113 Y CB 1.832 40.360 38.460 0.113 0.000 1.308 113 Y HN 0.595 nan 8.280 nan 0.000 0.456 114 Q N 2.258 122.172 119.800 0.190 0.000 2.331 114 Q HA 0.368 4.708 4.340 -0.001 0.000 0.249 114 Q C -2.204 174.038 176.000 0.403 0.000 0.913 114 Q CA -0.507 55.417 55.803 0.201 0.000 0.874 114 Q CB 2.106 31.032 28.738 0.313 0.000 1.384 114 Q HN 0.909 nan 8.270 nan 0.000 0.427 115 Q N 2.527 122.535 119.800 0.346 0.000 2.321 115 Q HA 0.455 4.794 4.340 -0.001 0.000 0.270 115 Q C -1.661 174.566 176.000 0.377 0.000 1.032 115 Q CA -0.557 55.481 55.803 0.392 0.000 0.784 115 Q CB 2.153 31.075 28.738 0.305 0.000 1.264 115 Q HN 0.492 nan 8.270 nan 0.000 0.448 116 Y N 0.505 120.996 120.300 0.318 0.000 2.420 116 Y HA 0.746 5.295 4.550 -0.001 0.000 0.334 116 Y C -0.175 175.909 175.900 0.307 0.000 1.094 116 Y CA -0.722 57.573 58.100 0.325 0.000 1.126 116 Y CB 2.036 40.759 38.460 0.439 0.000 1.217 116 Y HN 0.669 nan 8.280 nan 0.000 0.462 117 A N 2.455 125.490 122.820 0.358 0.000 2.435 117 A HA 0.672 4.991 4.320 -0.001 0.000 0.304 117 A C -2.382 175.391 177.584 0.315 0.000 1.064 117 A CA -0.648 51.579 52.037 0.316 0.000 0.727 117 A CB 1.092 20.206 19.000 0.190 0.000 1.284 117 A HN 0.613 nan 8.150 nan 0.000 0.415 118 Y N 1.255 121.633 120.300 0.130 0.000 2.350 118 Y HA 0.436 4.985 4.550 -0.001 0.000 0.338 118 Y C -0.239 175.673 175.900 0.019 0.000 0.961 118 Y CA -1.015 57.097 58.100 0.021 0.000 1.100 118 Y CB 1.192 39.596 38.460 -0.092 0.000 1.179 118 Y HN 0.887 nan 8.280 nan 0.000 0.454 119 D N 4.504 124.705 120.400 -0.332 0.000 2.708 119 D HA -0.190 4.449 4.640 -0.001 0.000 0.236 119 D C 1.185 177.416 176.300 -0.115 0.000 1.146 119 D CA 1.990 55.804 54.000 -0.310 0.000 0.662 119 D CB -1.148 39.348 40.800 -0.506 0.000 1.059 119 D HN 1.273 nan 8.370 nan 0.000 0.428 120 G N -2.010 106.776 108.800 -0.025 0.000 2.179 120 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.260 120 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.260 120 G C 0.473 175.406 174.900 0.055 0.000 0.977 120 G CA 0.384 45.494 45.100 0.017 0.000 0.641 120 G HN 0.613 nan 8.290 nan 0.000 0.533 121 C N 1.195 120.546 119.300 0.085 0.000 2.456 121 C HA 0.600 5.060 4.460 -0.001 0.000 0.325 121 C C 0.257 175.371 174.990 0.208 0.000 1.217 121 C CA -1.293 57.802 59.018 0.129 0.000 1.687 121 C CB 1.354 29.170 27.740 0.127 0.000 2.270 121 C HN 0.458 nan 8.230 nan 0.000 0.499 122 D N 0.613 121.129 120.400 0.194 0.000 2.571 122 D HA -0.015 4.624 4.640 -0.001 0.000 0.231 122 D C -0.019 176.473 176.300 0.320 0.000 1.133 122 D CA 0.763 54.905 54.000 0.237 0.000 0.862 122 D CB 0.494 41.399 40.800 0.175 0.000 1.179 122 D HN 0.747 nan 8.370 nan 0.000 0.474 123 Y N 2.637 123.075 120.300 0.229 0.000 2.740 123 Y HA 0.386 4.935 4.550 -0.001 0.000 0.257 123 Y C 0.076 176.076 175.900 0.166 0.000 1.064 123 Y CA -0.003 58.230 58.100 0.223 0.000 1.351 123 Y CB 0.677 39.304 38.460 0.278 0.000 1.439 123 Y HN 0.418 nan 8.280 nan 0.000 0.488 124 I N 0.708 121.440 120.570 0.269 0.000 2.827 124 I HA 0.674 4.843 4.170 -0.001 0.000 0.298 124 I C -1.785 174.563 176.117 0.384 0.000 1.235 124 I CA -1.057 60.335 61.300 0.153 0.000 1.021 124 I CB 2.127 40.085 38.000 -0.069 0.000 1.259 124 I HN 0.172 nan 8.210 nan 0.000 0.427 125 A N 5.721 128.774 122.820 0.388 0.000 2.475 125 A HA 0.688 5.007 4.320 -0.001 0.000 0.301 125 A C -1.735 176.141 177.584 0.488 0.000 1.059 125 A CA -0.545 51.754 52.037 0.435 0.000 0.710 125 A CB 1.703 20.884 19.000 0.302 0.000 1.288 125 A HN 0.644 nan 8.150 nan 0.000 0.408 126 L N 1.867 123.353 121.223 0.437 0.000 2.360 126 L HA 0.283 4.622 4.340 -0.001 0.000 0.276 126 L C 0.220 177.124 176.870 0.056 0.000 1.121 126 L CA 0.200 55.112 54.840 0.121 0.000 0.845 126 L CB -0.071 41.982 42.059 -0.009 0.000 1.143 126 L HN 0.767 nan 8.230 nan 0.000 0.452 127 N N 3.244 121.917 118.700 -0.045 0.000 2.415 127 N HA -0.021 4.718 4.740 -0.001 0.000 0.248 127 N C 0.550 176.044 175.510 -0.025 0.000 1.271 127 N CA -0.078 52.962 53.050 -0.016 0.000 0.913 127 N CB 0.491 38.957 38.487 -0.035 0.000 1.129 127 N HN 0.702 nan 8.380 nan 0.000 0.444 128 E N 0.462 120.665 120.200 0.005 0.000 2.219 128 E HA -0.252 4.098 4.350 -0.001 0.000 0.198 128 E C 0.985 177.578 176.600 -0.011 0.000 0.998 128 E CA 1.285 57.691 56.400 0.010 0.000 0.818 128 E CB 0.035 29.742 29.700 0.011 0.000 0.741 128 E HN 0.618 nan 8.360 nan 0.000 0.477 129 D N 0.108 120.488 120.400 -0.034 0.000 2.310 129 D HA -0.192 4.447 4.640 -0.001 0.000 0.212 129 D C 0.966 177.225 176.300 -0.068 0.000 0.965 129 D CA 0.539 54.512 54.000 -0.044 0.000 0.879 129 D CB -0.247 40.525 40.800 -0.048 0.000 0.921 129 D HN 0.317 nan 8.370 nan 0.000 0.510 130 L N -2.709 118.453 121.223 -0.102 0.000 4.429 130 L HA -0.304 4.035 4.340 -0.001 0.000 0.422 130 L C 1.621 178.370 176.870 -0.202 0.000 1.149 130 L CA 1.068 55.822 54.840 -0.143 0.000 0.972 130 L CB -2.462 39.556 42.059 -0.067 0.000 2.059 130 L HN 0.474 nan 8.230 nan 0.000 0.870 131 K N -1.248 119.020 120.400 -0.221 0.000 2.436 131 K HA 0.420 4.740 4.320 -0.001 0.000 0.198 131 K C 0.756 177.182 176.600 -0.290 0.000 1.174 131 K CA 1.304 57.475 56.287 -0.192 0.000 0.951 131 K CB 0.930 33.372 32.500 -0.097 0.000 1.040 131 K HN 0.228 nan 8.250 nan 0.000 0.536 132 T N -0.915 113.417 114.554 -0.371 0.000 2.883 132 T HA 0.638 4.987 4.350 -0.001 0.000 0.296 132 T C -1.804 172.603 174.700 -0.487 0.000 1.117 132 T CA -0.680 61.204 62.100 -0.360 0.000 1.006 132 T CB 0.744 69.563 68.868 -0.083 0.000 1.191 132 T HN 0.398 nan 8.240 nan 0.000 0.508 133 W N 0.931 122.290 121.300 0.097 0.000 2.627 133 W HA 0.579 5.239 4.660 -0.001 0.000 0.339 133 W C -0.177 176.381 176.519 0.065 0.000 1.058 133 W CA -0.718 56.696 57.345 0.114 0.000 1.223 133 W CB 1.371 30.923 29.460 0.152 0.000 1.389 133 W HN 0.395 nan 8.180 nan 0.000 0.541 134 T N 2.563 117.290 114.554 0.289 0.000 2.756 134 T HA 0.570 4.919 4.350 -0.001 0.000 0.290 134 T C 0.013 174.784 174.700 0.118 0.000 0.985 134 T CA -0.466 61.733 62.100 0.165 0.000 0.955 134 T CB 0.619 69.559 68.868 0.121 0.000 0.930 134 T HN 0.523 nan 8.240 nan 0.000 0.451 135 A N 2.425 125.264 122.820 0.031 0.000 2.409 135 A HA 0.660 4.979 4.320 -0.001 0.000 0.262 135 A C 1.375 178.923 177.584 -0.060 0.000 1.113 135 A CA -0.387 51.593 52.037 -0.094 0.000 0.790 135 A CB 0.208 19.113 19.000 -0.159 0.000 1.046 135 A HN 0.982 nan 8.150 nan 0.000 0.496 136 A N 2.036 124.810 122.820 -0.076 0.000 2.081 136 A HA 0.326 4.645 4.320 -0.001 0.000 0.214 136 A C 0.687 178.273 177.584 0.003 0.000 1.158 136 A CA 1.393 53.432 52.037 0.004 0.000 0.724 136 A CB -0.221 18.823 19.000 0.073 0.000 0.826 136 A HN 0.920 nan 8.150 nan 0.000 0.463 137 D N -3.372 116.998 120.400 -0.050 0.000 2.798 137 D HA 0.335 4.974 4.640 -0.001 0.000 0.308 137 D C 0.767 177.009 176.300 -0.096 0.000 1.187 137 D CA -0.641 53.351 54.000 -0.013 0.000 1.033 137 D CB -0.121 40.744 40.800 0.109 0.000 1.445 137 D HN -0.058 nan 8.370 nan 0.000 0.550 138 M N -0.093 119.457 119.600 -0.083 0.000 2.132 138 M HA 0.006 4.485 4.480 -0.001 0.000 0.263 138 M C 2.035 178.188 176.300 -0.244 0.000 1.065 138 M CA 1.852 57.066 55.300 -0.145 0.000 1.122 138 M CB -0.549 31.980 32.600 -0.119 0.000 1.365 138 M HN 0.592 nan 8.290 nan 0.000 0.411 139 A N 0.733 123.384 122.820 -0.281 0.000 1.902 139 A HA -0.013 4.306 4.320 -0.001 0.000 0.217 139 A C 2.368 179.735 177.584 -0.362 0.000 1.181 139 A CA 1.862 53.658 52.037 -0.401 0.000 0.623 139 A CB -0.837 17.793 19.000 -0.617 0.000 0.818 139 A HN 0.501 nan 8.150 nan 0.000 0.443 140 A N -0.427 122.120 122.820 -0.456 0.000 2.121 140 A HA 0.078 4.398 4.320 -0.001 0.000 0.218 140 A C 1.994 179.272 177.584 -0.510 0.000 1.154 140 A CA 1.133 52.672 52.037 -0.829 0.000 0.679 140 A CB -0.582 17.657 19.000 -1.268 0.000 0.795 140 A HN 0.490 nan 8.150 nan 0.000 0.458 141 L N -0.687 120.318 121.223 -0.363 0.000 2.191 141 L HA -0.184 4.155 4.340 -0.001 0.000 0.212 141 L C 2.243 178.936 176.870 -0.295 0.000 1.103 141 L CA 1.036 55.713 54.840 -0.271 0.000 0.769 141 L CB -0.537 41.401 42.059 -0.202 0.000 0.908 141 L HN 0.401 nan 8.230 nan 0.000 0.438 142 I N -0.815 119.507 120.570 -0.413 0.000 2.252 142 I HA -0.233 3.936 4.170 -0.001 0.000 0.245 142 I C 2.472 178.379 176.117 -0.350 0.000 1.102 142 I CA 1.377 62.408 61.300 -0.447 0.000 1.385 142 I CB -0.619 36.879 38.000 -0.838 0.000 1.064 142 I HN 0.178 nan 8.210 nan 0.000 0.414 143 T N 0.666 114.962 114.554 -0.429 0.000 2.777 143 T HA -0.211 4.138 4.350 -0.001 0.000 0.266 143 T C 1.931 176.129 174.700 -0.836 0.000 1.040 143 T CA 1.387 63.070 62.100 -0.694 0.000 1.141 143 T CB -0.194 68.192 68.868 -0.805 0.000 0.868 143 T HN 0.298 nan 8.240 nan 0.000 0.444 144 K N 0.333 120.383 120.400 -0.583 0.000 2.032 144 K HA -0.259 4.060 4.320 -0.001 0.000 0.209 144 K C 2.264 178.753 176.600 -0.186 0.000 1.048 144 K CA 2.025 58.079 56.287 -0.388 0.000 0.927 144 K CB -0.282 32.124 32.500 -0.157 0.000 0.712 144 K HN 0.538 nan 8.250 nan 0.000 0.441 145 H N 0.561 119.504 119.070 -0.213 0.000 2.319 145 H HA -0.130 4.425 4.556 -0.001 0.000 0.299 145 H C 2.162 177.433 175.328 -0.095 0.000 1.092 145 H CA 2.420 58.396 56.048 -0.120 0.000 1.302 145 H CB 0.019 29.701 29.762 -0.135 0.000 1.373 145 H HN 0.151 nan 8.280 nan 0.000 0.497 146 K N -0.484 119.859 120.400 -0.095 0.000 2.063 146 K HA -0.174 4.145 4.320 -0.001 0.000 0.208 146 K C 1.738 178.335 176.600 -0.005 0.000 1.048 146 K CA 1.592 57.828 56.287 -0.085 0.000 0.928 146 K CB -0.212 32.237 32.500 -0.086 0.000 0.713 146 K HN 0.401 nan 8.250 nan 0.000 0.442 147 W N 1.671 122.821 121.300 -0.250 0.000 2.436 147 W HA -0.022 4.638 4.660 -0.001 0.000 0.284 147 W C 1.758 178.235 176.519 -0.069 0.000 1.225 147 W CA 0.562 57.754 57.345 -0.255 0.000 1.271 147 W CB -0.509 28.564 29.460 -0.644 0.000 1.114 147 W HN 0.264 nan 8.180 nan 0.000 0.559 148 E N -0.267 120.029 120.200 0.160 0.000 2.106 148 E HA -0.191 4.158 4.350 -0.001 0.000 0.192 148 E C 2.001 178.621 176.600 0.033 0.000 0.984 148 E CA 0.961 57.452 56.400 0.153 0.000 0.806 148 E CB -0.177 29.584 29.700 0.103 0.000 0.750 148 E HN 0.158 nan 8.360 nan 0.000 0.458 149 Q N -0.492 119.257 119.800 -0.084 0.000 2.435 149 Q HA 0.031 4.370 4.340 -0.001 0.000 0.207 149 Q C 1.444 177.433 176.000 -0.018 0.000 0.956 149 Q CA 0.784 56.529 55.803 -0.096 0.000 0.917 149 Q CB 0.455 29.071 28.738 -0.204 0.000 0.997 149 Q HN 0.194 nan 8.270 nan 0.000 0.497 150 A N -0.468 122.368 122.820 0.027 0.000 2.348 150 A HA 0.438 4.758 4.320 -0.001 0.000 0.224 150 A C 1.307 178.915 177.584 0.041 0.000 1.227 150 A CA 0.536 52.596 52.037 0.037 0.000 0.885 150 A CB 0.114 19.150 19.000 0.059 0.000 0.933 150 A HN 0.306 nan 8.150 nan 0.000 0.506 151 G N 0.276 109.114 108.800 0.063 0.000 2.198 151 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.260 151 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.260 151 G C 0.631 175.576 174.900 0.074 0.000 1.025 151 G CA 0.931 46.071 45.100 0.066 0.000 0.769 151 G HN 0.538 nan 8.290 nan 0.000 0.507 152 E N 0.249 120.511 120.200 0.103 0.000 2.150 152 E HA 0.197 4.546 4.350 -0.001 0.000 0.193 152 E C 2.650 179.348 176.600 0.164 0.000 0.985 152 E CA 2.105 58.530 56.400 0.042 0.000 0.814 152 E CB -0.561 29.025 29.700 -0.190 0.000 0.752 152 E HN 0.942 nan 8.360 nan 0.000 0.466 153 A N 0.437 123.427 122.820 0.284 0.000 1.902 153 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 153 A C 2.244 179.846 177.584 0.030 0.000 1.181 153 A CA 1.752 53.862 52.037 0.123 0.000 0.623 153 A CB -0.711 18.294 19.000 0.007 0.000 0.818 153 A HN 0.254 nan 8.150 nan 0.000 0.443 154 E N -0.875 119.351 120.200 0.043 0.000 2.072 154 E HA -0.154 4.196 4.350 -0.001 0.000 0.191 154 E C 2.275 178.896 176.600 0.035 0.000 0.985 154 E CA 1.157 57.573 56.400 0.026 0.000 0.801 154 E CB -0.480 29.235 29.700 0.026 0.000 0.750 154 E HN 0.730 nan 8.360 nan 0.000 0.452 155 R N -0.242 120.279 120.500 0.037 0.000 2.081 155 R HA -0.101 4.238 4.340 -0.001 0.000 0.235 155 R C 2.467 178.806 176.300 0.064 0.000 1.131 155 R CA 1.482 57.602 56.100 0.034 0.000 0.960 155 R CB -0.421 29.879 30.300 -0.000 0.000 0.856 155 R HN 0.272 nan 8.270 nan 0.000 0.436 156 L N 1.227 122.486 121.223 0.060 0.000 2.056 156 L HA -0.112 4.227 4.340 -0.001 0.000 0.207 156 L C 2.420 179.369 176.870 0.131 0.000 1.078 156 L CA 1.788 56.689 54.840 0.101 0.000 0.749 156 L CB -0.627 41.487 42.059 0.092 0.000 0.901 156 L HN 0.124 nan 8.230 nan 0.000 0.433 157 R N -0.641 119.895 120.500 0.060 0.000 2.096 157 R HA -0.140 4.200 4.340 -0.001 0.000 0.235 157 R C 2.114 178.447 176.300 0.055 0.000 1.127 157 R CA 1.319 57.444 56.100 0.042 0.000 0.968 157 R CB -0.314 29.986 30.300 -0.000 0.000 0.861 157 R HN 0.476 nan 8.270 nan 0.000 0.440 158 A N 0.080 122.940 122.820 0.066 0.000 1.933 158 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 158 A C 1.972 179.604 177.584 0.079 0.000 1.175 158 A CA 1.302 53.375 52.037 0.060 0.000 0.628 158 A CB -0.815 18.220 19.000 0.060 0.000 0.814 158 A HN 0.639 nan 8.150 nan 0.000 0.444 159 Y N 0.533 120.850 120.300 0.028 0.000 2.145 159 Y HA -0.155 4.394 4.550 -0.001 0.000 0.286 159 Y C 1.889 177.830 175.900 0.068 0.000 1.145 159 Y CA 1.974 60.100 58.100 0.044 0.000 1.148 159 Y CB -0.305 38.172 38.460 0.027 0.000 0.981 159 Y HN 0.207 nan 8.280 nan 0.000 0.507 160 L N -0.114 121.078 121.223 -0.051 0.000 2.072 160 L HA -0.144 4.196 4.340 -0.001 0.000 0.205 160 L C 2.300 179.114 176.870 -0.095 0.000 1.079 160 L CA 1.674 56.458 54.840 -0.093 0.000 0.752 160 L CB -0.509 41.598 42.059 0.081 0.000 0.906 160 L HN 0.210 nan 8.230 nan 0.000 0.436 161 E N -0.252 119.922 120.200 -0.044 0.000 2.208 161 E HA -0.066 4.283 4.350 -0.001 0.000 0.193 161 E C 1.757 178.328 176.600 -0.049 0.000 0.988 161 E CA 0.752 57.134 56.400 -0.030 0.000 0.828 161 E CB 0.044 29.739 29.700 -0.009 0.000 0.763 161 E HN 0.541 nan 8.360 nan 0.000 0.478 162 G N 0.106 108.864 108.800 -0.070 0.000 2.601 162 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.214 162 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.214 162 G C 1.342 176.205 174.900 -0.062 0.000 2.067 162 G CA 0.436 45.508 45.100 -0.047 0.000 0.774 162 G HN 0.038 nan 8.290 nan 0.000 0.729 163 T N 0.437 114.961 114.554 -0.049 0.000 2.649 163 T HA -0.298 4.052 4.350 -0.001 0.000 0.268 163 T C 2.281 176.983 174.700 0.002 0.000 1.036 163 T CA 1.809 63.947 62.100 0.063 0.000 1.157 163 T CB -0.738 68.178 68.868 0.080 0.000 0.861 163 T HN 0.370 nan 8.240 nan 0.000 0.445 164 c N 0.841 119.216 118.600 -0.375 0.000 2.446 164 c HA -0.001 4.568 4.570 -0.001 0.000 0.277 164 c C 2.809 176.904 174.090 0.008 0.000 1.275 164 c CA 0.494 56.696 56.329 -0.211 0.000 1.727 164 c CB -1.241 41.037 42.510 -0.386 0.000 2.010 164 c HN 0.410 nan 8.230 nan 0.000 0.486 165 V N 0.823 120.712 119.914 -0.042 0.000 2.295 165 V HA -0.196 3.923 4.120 -0.001 0.000 0.246 165 V C 2.394 178.464 176.094 -0.040 0.000 1.049 165 V CA 2.450 64.742 62.300 -0.014 0.000 1.024 165 V CB -0.777 31.029 31.823 -0.027 0.000 0.648 165 V HN 0.598 nan 8.190 nan 0.000 0.447 166 E N -1.226 118.933 120.200 -0.068 0.000 2.072 166 E HA -0.239 4.111 4.350 -0.001 0.000 0.191 166 E C 2.028 178.438 176.600 -0.317 0.000 0.985 166 E CA 1.684 57.973 56.400 -0.185 0.000 0.801 166 E CB -0.213 29.363 29.700 -0.206 0.000 0.750 166 E HN 0.710 nan 8.360 nan 0.000 0.452 167 W N 0.642 121.826 121.300 -0.193 0.000 2.418 167 W HA -0.067 4.592 4.660 -0.001 0.000 0.292 167 W C 2.111 178.295 176.519 -0.558 0.000 1.213 167 W CA 0.109 57.209 57.345 -0.410 0.000 1.283 167 W CB -0.403 28.908 29.460 -0.249 0.000 1.119 167 W HN 0.110 nan 8.180 nan 0.000 0.542 168 L N 1.519 122.746 121.223 0.006 0.000 2.013 168 L HA -0.237 4.102 4.340 -0.001 0.000 0.212 168 L C 2.581 179.392 176.870 -0.099 0.000 1.073 168 L CA 2.228 57.096 54.840 0.046 0.000 0.753 168 L CB -1.098 41.020 42.059 0.097 0.000 0.890 168 L HN 0.064 nan 8.230 nan 0.000 0.432 169 R N -0.553 119.856 120.500 -0.152 0.000 2.091 169 R HA -0.241 4.098 4.340 -0.001 0.000 0.238 169 R C 2.533 178.700 176.300 -0.221 0.000 1.136 169 R CA 1.840 57.830 56.100 -0.182 0.000 0.959 169 R CB -0.374 29.826 30.300 -0.168 0.000 0.856 169 R HN 0.448 nan 8.270 nan 0.000 0.437 170 R N -0.558 119.754 120.500 -0.314 0.000 2.083 170 R HA -0.186 4.153 4.340 -0.001 0.000 0.237 170 R C 1.962 178.190 176.300 -0.120 0.000 1.137 170 R CA 1.998 57.916 56.100 -0.303 0.000 0.951 170 R CB -0.457 29.535 30.300 -0.513 0.000 0.851 170 R HN 0.285 nan 8.270 nan 0.000 0.434 171 Y N 0.698 121.012 120.300 0.022 0.000 2.224 171 Y HA -0.136 4.413 4.550 -0.001 0.000 0.289 171 Y C 2.115 177.850 175.900 -0.275 0.000 1.146 171 Y CA 0.886 59.009 58.100 0.038 0.000 1.182 171 Y CB -0.633 37.867 38.460 0.067 0.000 0.983 171 Y HN 0.053 nan 8.280 nan 0.000 0.524 172 L N -0.099 121.028 121.223 -0.159 0.000 2.046 172 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 172 L C 2.518 179.202 176.870 -0.310 0.000 1.077 172 L CA 1.599 56.240 54.840 -0.330 0.000 0.747 172 L CB -0.524 41.306 42.059 -0.382 0.000 0.896 172 L HN 0.104 nan 8.230 nan 0.000 0.432 173 K N 0.099 120.371 120.400 -0.214 0.000 2.074 173 K HA -0.212 4.107 4.320 -0.001 0.000 0.209 173 K C 1.873 178.379 176.600 -0.156 0.000 1.048 173 K CA 1.784 57.973 56.287 -0.163 0.000 0.926 173 K CB 0.048 32.472 32.500 -0.127 0.000 0.713 173 K HN 0.263 nan 8.250 nan 0.000 0.444 174 N N -1.123 117.490 118.700 -0.144 0.000 2.368 174 N HA -0.011 4.728 4.740 -0.001 0.000 0.176 174 N C 1.466 176.773 175.510 -0.337 0.000 1.021 174 N CA 1.301 54.308 53.050 -0.072 0.000 0.888 174 N CB 0.235 38.837 38.487 0.191 0.000 0.995 174 N HN 0.342 nan 8.380 nan 0.000 0.437 175 G N -0.328 107.916 108.800 -0.927 0.000 3.020 175 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.217 175 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.217 175 G C 1.407 175.743 174.900 -0.939 0.000 1.144 175 G CA -0.145 43.817 45.100 -1.896 0.000 0.760 175 G HN 0.216 nan 8.290 nan 0.000 0.548 176 N N 1.607 119.981 118.700 -0.543 0.000 2.061 176 N HA -0.156 4.583 4.740 -0.001 0.000 0.193 176 N C 2.443 177.843 175.510 -0.183 0.000 1.030 176 N CA 1.972 54.843 53.050 -0.300 0.000 0.856 176 N CB -0.177 38.181 38.487 -0.214 0.000 1.023 176 N HN 0.218 nan 8.380 nan 0.000 0.424 177 A N -0.889 121.837 122.820 -0.156 0.000 1.892 177 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 177 A C 2.321 179.881 177.584 -0.041 0.000 1.188 177 A CA 2.333 54.328 52.037 -0.070 0.000 0.631 177 A CB -1.286 17.687 19.000 -0.045 0.000 0.822 177 A HN 0.462 nan 8.150 nan 0.000 0.447 178 T N 0.356 114.865 114.554 -0.076 0.000 2.777 178 T HA -0.029 4.320 4.350 -0.001 0.000 0.266 178 T C 1.763 176.494 174.700 0.051 0.000 1.040 178 T CA 1.336 63.451 62.100 0.025 0.000 1.141 178 T CB -0.383 68.577 68.868 0.153 0.000 0.868 178 T HN 0.359 nan 8.240 nan 0.000 0.444 179 L N 0.587 121.796 121.223 -0.024 0.000 2.187 179 L HA -0.002 4.337 4.340 -0.001 0.000 0.213 179 L C 2.124 179.072 176.870 0.131 0.000 1.100 179 L CA 0.886 55.771 54.840 0.074 0.000 0.765 179 L CB -0.518 41.533 42.059 -0.013 0.000 0.904 179 L HN 0.261 nan 8.230 nan 0.000 0.437 180 L N -0.444 120.829 121.223 0.083 0.000 2.599 180 L HA -0.017 4.322 4.340 -0.001 0.000 0.230 180 L C 1.420 178.379 176.870 0.148 0.000 1.141 180 L CA -0.139 54.763 54.840 0.103 0.000 0.877 180 L CB -0.325 41.769 42.059 0.059 0.000 1.009 180 L HN 0.219 nan 8.230 nan 0.000 0.447 181 R N 1.060 121.664 120.500 0.173 0.000 2.494 181 R HA -0.038 4.301 4.340 -0.001 0.000 0.291 181 R C -0.859 175.640 176.300 0.330 0.000 0.953 181 R CA 0.731 56.948 56.100 0.196 0.000 1.098 181 R CB 0.235 30.604 30.300 0.114 0.000 0.911 181 R HN -0.083 nan 8.270 nan 0.000 0.407 182 T N 4.413 119.132 114.554 0.274 0.000 2.881 182 T HA 0.255 4.604 4.350 -0.001 0.000 0.290 182 T C -1.380 173.500 174.700 0.301 0.000 1.000 182 T CA -0.814 61.487 62.100 0.335 0.000 0.978 182 T CB 1.512 70.523 68.868 0.238 0.000 0.997 182 T HN 0.508 nan 8.240 nan 0.000 0.443 183 D N 2.069 122.690 120.400 0.368 0.000 2.408 183 D HA 0.349 4.988 4.640 -0.001 0.000 0.243 183 D C -0.216 176.206 176.300 0.204 0.000 1.075 183 D CA -0.352 53.800 54.000 0.253 0.000 0.832 183 D CB 1.891 42.833 40.800 0.237 0.000 1.162 183 D HN 0.321 nan 8.370 nan 0.000 0.515 184 S N 2.726 118.507 115.700 0.136 0.000 2.572 184 S HA 0.228 4.697 4.470 -0.001 0.000 0.279 184 S C -2.090 172.516 174.600 0.010 0.000 1.341 184 S CA -0.825 57.400 58.200 0.043 0.000 1.043 184 S CB 0.577 63.821 63.200 0.073 0.000 0.887 184 S HN 0.349 nan 8.310 nan 0.000 0.516 185 P HA 0.203 nan 4.420 nan 0.000 0.271 185 P C -0.961 176.387 177.300 0.080 0.000 1.216 185 P CA -0.285 62.849 63.100 0.057 0.000 0.776 185 P CB 0.456 32.070 31.700 -0.144 0.000 0.881 186 K N 1.510 121.999 120.400 0.148 0.000 2.213 186 K HA 0.653 4.972 4.320 -0.001 0.000 0.270 186 K C -0.217 176.497 176.600 0.190 0.000 1.002 186 K CA -0.611 55.754 56.287 0.131 0.000 0.868 186 K CB 1.609 34.180 32.500 0.120 0.000 1.093 186 K HN 0.493 nan 8.250 nan 0.000 0.454 187 A N 3.196 126.111 122.820 0.157 0.000 2.356 187 A HA 0.637 4.957 4.320 -0.001 0.000 0.323 187 A C -1.038 176.702 177.584 0.261 0.000 1.119 187 A CA -0.618 51.528 52.037 0.181 0.000 0.790 187 A CB 0.860 19.892 19.000 0.052 0.000 1.273 187 A HN 0.949 nan 8.150 nan 0.000 0.452 188 H N -1.233 117.950 119.070 0.189 0.000 3.014 188 H HA 0.633 5.188 4.556 -0.001 0.000 0.337 188 H C -2.254 173.268 175.328 0.322 0.000 1.320 188 H CA -0.855 55.307 56.048 0.190 0.000 1.128 188 H CB 0.756 30.600 29.762 0.136 0.000 1.862 188 H HN 0.457 nan 8.280 nan 0.000 0.536 189 V N 2.295 122.423 119.914 0.357 0.000 2.417 189 V HA 0.372 4.492 4.120 -0.001 0.000 0.291 189 V C 0.599 177.042 176.094 0.581 0.000 1.024 189 V CA -0.253 62.308 62.300 0.435 0.000 0.861 189 V CB 1.368 33.506 31.823 0.525 0.000 0.985 189 V HN 1.008 nan 8.190 nan 0.000 0.436 190 T N 0.747 115.577 114.554 0.461 0.000 2.944 190 T HA 0.545 4.895 4.350 -0.001 0.000 0.284 190 T C -0.626 173.934 174.700 -0.233 0.000 1.010 190 T CA -0.621 61.633 62.100 0.256 0.000 1.025 190 T CB 1.848 70.909 68.868 0.322 0.000 1.079 190 T HN 0.711 nan 8.240 nan 0.000 0.516 191 H N 0.869 119.408 119.070 -0.885 0.000 2.689 191 H HA 0.387 4.942 4.556 -0.001 0.000 0.346 191 H C -1.203 173.501 175.328 -1.041 0.000 1.037 191 H CA -0.507 54.869 56.048 -1.121 0.000 1.234 191 H CB 1.182 29.798 29.762 -1.910 0.000 1.572 191 H HN 0.784 nan 8.280 nan 0.000 0.524 192 H N 1.912 120.767 119.070 -0.358 0.000 2.895 192 H HA 0.189 4.744 4.556 -0.001 0.000 0.373 192 H C -0.077 175.117 175.328 -0.224 0.000 1.174 192 H CA -0.691 55.252 56.048 -0.174 0.000 1.144 192 H CB 2.046 31.713 29.762 -0.158 0.000 1.793 192 H HN 0.634 nan 8.280 nan 0.000 0.551 193 S N 2.141 117.846 115.700 0.008 0.000 2.603 193 S HA 0.515 4.984 4.470 -0.001 0.000 0.268 193 S C 0.339 174.898 174.600 -0.069 0.000 1.317 193 S CA -0.799 57.376 58.200 -0.042 0.000 1.012 193 S CB 1.444 64.645 63.200 0.001 0.000 0.926 193 S HN 0.429 nan 8.310 nan 0.000 0.539 194 R N 0.058 120.507 120.500 -0.085 0.000 2.888 194 R HA 0.544 4.883 4.340 -0.001 0.000 0.264 194 R C -3.163 173.103 176.300 -0.057 0.000 1.045 194 R CA -2.513 53.539 56.100 -0.080 0.000 0.962 194 R CB 0.028 30.262 30.300 -0.111 0.000 1.210 194 R HN 0.391 nan 8.270 nan 0.000 0.479 195 P HA -0.046 nan 4.420 nan 0.000 0.255 195 P C -0.152 177.125 177.300 -0.040 0.000 1.161 195 P CA 0.755 63.832 63.100 -0.038 0.000 0.768 195 P CB 0.294 31.972 31.700 -0.036 0.000 0.746 196 E N 1.756 121.938 120.200 -0.030 0.000 2.437 196 E HA -0.066 4.284 4.350 -0.001 0.000 0.189 196 E C 0.834 177.418 176.600 -0.027 0.000 1.054 196 E CA 0.023 56.405 56.400 -0.029 0.000 0.874 196 E CB -0.146 29.544 29.700 -0.017 0.000 1.011 196 E HN 0.491 nan 8.360 nan 0.000 0.474 197 D N 0.374 120.756 120.400 -0.029 0.000 2.379 197 D HA -0.108 4.531 4.640 -0.001 0.000 0.243 197 D C 0.072 176.339 176.300 -0.055 0.000 1.088 197 D CA 0.557 54.537 54.000 -0.034 0.000 0.925 197 D CB 0.118 40.901 40.800 -0.028 0.000 0.888 197 D HN -0.137 nan 8.370 nan 0.000 0.529 198 K N 0.026 120.382 120.400 -0.074 0.000 2.395 198 K HA 0.599 4.918 4.320 -0.001 0.000 0.247 198 K C -0.357 176.149 176.600 -0.157 0.000 0.973 198 K CA -1.099 55.118 56.287 -0.117 0.000 0.828 198 K CB 2.871 35.302 32.500 -0.115 0.000 1.272 198 K HN 0.033 nan 8.250 nan 0.000 0.439 199 V N -2.281 117.485 119.914 -0.247 0.000 3.049 199 V HA 0.646 4.765 4.120 -0.001 0.000 0.309 199 V C -0.535 175.298 176.094 -0.435 0.000 1.148 199 V CA -0.660 61.416 62.300 -0.374 0.000 0.990 199 V CB 2.024 33.508 31.823 -0.565 0.000 1.039 199 V HN 0.643 nan 8.190 nan 0.000 0.430 200 T N 4.631 118.919 114.554 -0.444 0.000 2.794 200 T HA 0.698 5.047 4.350 -0.001 0.000 0.280 200 T C -0.395 174.020 174.700 -0.475 0.000 0.987 200 T CA -0.245 61.624 62.100 -0.386 0.000 0.993 200 T CB 0.869 69.607 68.868 -0.216 0.000 0.939 200 T HN 0.646 nan 8.240 nan 0.000 0.449 201 L N 3.546 124.470 121.223 -0.499 0.000 2.322 201 L HA 0.646 4.985 4.340 -0.001 0.000 0.281 201 L C 0.246 177.037 176.870 -0.131 0.000 1.014 201 L CA -0.882 53.730 54.840 -0.380 0.000 0.815 201 L CB 1.626 43.364 42.059 -0.535 0.000 1.247 201 L HN 0.415 nan 8.230 nan 0.000 0.421 202 R N 2.566 123.126 120.500 0.099 0.000 2.451 202 R HA 0.422 4.761 4.340 -0.001 0.000 0.307 202 R C -1.364 175.070 176.300 0.223 0.000 0.965 202 R CA -0.405 55.743 56.100 0.079 0.000 0.865 202 R CB 1.596 31.767 30.300 -0.216 0.000 1.174 202 R HN 0.732 nan 8.270 nan 0.000 0.455 203 c N 6.670 125.450 118.600 0.299 0.000 2.265 203 c HA 0.546 5.115 4.570 -0.001 0.000 0.332 203 c C -0.903 173.188 174.090 0.002 0.000 1.248 203 c CA -0.610 55.792 56.329 0.122 0.000 1.727 203 c CB -0.662 41.734 42.510 -0.190 0.000 2.348 203 c HN 0.891 nan 8.230 nan 0.000 0.519 204 W N 4.432 125.691 121.300 -0.068 0.000 2.469 204 W HA 0.612 5.271 4.660 -0.001 0.000 0.320 204 W C 0.049 176.593 176.519 0.043 0.000 1.086 204 W CA -0.393 56.949 57.345 -0.004 0.000 1.211 204 W CB 1.373 30.662 29.460 -0.286 0.000 1.298 204 W HN 0.906 nan 8.180 nan 0.000 0.525 205 A N 4.492 127.556 122.820 0.406 0.000 2.318 205 A HA 0.902 5.221 4.320 -0.001 0.000 0.317 205 A C -1.269 176.697 177.584 0.636 0.000 1.159 205 A CA -0.567 51.696 52.037 0.375 0.000 0.799 205 A CB 0.638 19.704 19.000 0.109 0.000 1.194 205 A HN 0.709 nan 8.150 nan 0.000 0.479 206 L N 1.066 122.607 121.223 0.531 0.000 2.327 206 L HA 0.722 5.062 4.340 -0.001 0.000 0.258 206 L C 1.179 178.236 176.870 0.312 0.000 1.024 206 L CA -0.332 54.749 54.840 0.402 0.000 0.825 206 L CB 2.062 44.295 42.059 0.290 0.000 1.386 206 L HN 1.235 nan 8.230 nan 0.000 0.417 207 G N 1.204 110.073 108.800 0.115 0.000 2.179 207 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.257 207 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.257 207 G C -0.308 174.666 174.900 0.123 0.000 1.010 207 G CA 0.764 45.908 45.100 0.074 0.000 0.736 207 G HN 0.534 nan 8.290 nan 0.000 0.513 208 F N -1.784 118.242 119.950 0.128 0.000 2.450 208 F HA 0.886 5.412 4.527 -0.001 0.000 0.328 208 F C -0.257 175.741 175.800 0.329 0.000 1.068 208 F CA -2.609 55.429 58.000 0.063 0.000 1.007 208 F CB 1.320 40.178 39.000 -0.238 0.000 1.251 208 F HN 0.214 nan 8.300 nan 0.000 0.492 209 Y N 1.472 122.032 120.300 0.434 0.000 2.409 209 Y HA 0.439 4.988 4.550 -0.001 0.000 0.321 209 Y C -3.071 173.122 175.900 0.488 0.000 1.209 209 Y CA -2.353 56.023 58.100 0.461 0.000 1.086 209 Y CB 1.938 40.581 38.460 0.305 0.000 1.320 209 Y HN 0.453 nan 8.280 nan 0.000 0.440 210 P HA 0.241 nan 4.420 nan 0.000 0.275 210 P C -0.056 177.166 177.300 -0.131 0.000 1.270 210 P CA 0.681 63.314 63.100 -0.778 0.000 0.791 210 P CB 0.766 32.143 31.700 -0.539 0.000 1.089 211 A N -0.484 122.054 122.820 -0.471 0.000 2.014 211 A HA -0.070 4.250 4.320 -0.001 0.000 0.218 211 A C 0.195 177.752 177.584 -0.046 0.000 1.163 211 A CA 1.004 52.708 52.037 -0.556 0.000 0.652 211 A CB -1.524 16.645 19.000 -1.385 0.000 0.808 211 A HN 0.566 nan 8.150 nan 0.000 0.449 212 D N -0.504 119.829 120.400 -0.112 0.000 2.472 212 D HA 0.431 5.070 4.640 -0.001 0.000 0.248 212 D C -0.348 175.937 176.300 -0.025 0.000 1.174 212 D CA 0.864 54.812 54.000 -0.086 0.000 0.883 212 D CB 0.740 41.453 40.800 -0.145 0.000 1.149 212 D HN 0.388 nan 8.370 nan 0.000 0.488 213 I N 0.705 121.251 120.570 -0.040 0.000 2.984 213 I HA 0.341 4.510 4.170 -0.001 0.000 0.303 213 I C -1.371 174.714 176.117 -0.052 0.000 1.381 213 I CA -0.372 60.884 61.300 -0.073 0.000 0.988 213 I CB 2.221 40.005 38.000 -0.359 0.000 1.307 213 I HN 0.232 nan 8.210 nan 0.000 0.460 214 T N 5.854 120.410 114.554 0.003 0.000 2.921 214 T HA 0.582 4.931 4.350 -0.001 0.000 0.297 214 T C -1.024 173.749 174.700 0.121 0.000 1.013 214 T CA -0.464 61.657 62.100 0.035 0.000 0.990 214 T CB 1.547 70.406 68.868 -0.014 0.000 1.023 214 T HN 0.286 nan 8.240 nan 0.000 0.447 215 L N 3.306 124.567 121.223 0.064 0.000 2.346 215 L HA 0.785 5.124 4.340 -0.001 0.000 0.276 215 L C 0.411 177.327 176.870 0.077 0.000 1.006 215 L CA -0.828 54.039 54.840 0.044 0.000 0.817 215 L CB 2.047 44.098 42.059 -0.013 0.000 1.272 215 L HN 0.810 nan 8.230 nan 0.000 0.421 216 T N -2.248 112.362 114.554 0.093 0.000 2.906 216 T HA 0.584 4.933 4.350 -0.001 0.000 0.295 216 T C -1.375 173.367 174.700 0.069 0.000 1.075 216 T CA -0.721 61.459 62.100 0.133 0.000 1.005 216 T CB 1.619 70.593 68.868 0.177 0.000 1.136 216 T HN 0.425 nan 8.240 nan 0.000 0.498 217 W N 0.776 122.199 121.300 0.204 0.000 2.632 217 W HA 0.579 5.238 4.660 -0.001 0.000 0.328 217 W C -0.063 176.591 176.519 0.225 0.000 1.044 217 W CA -0.625 56.867 57.345 0.245 0.000 1.225 217 W CB 2.115 31.698 29.460 0.205 0.000 1.396 217 W HN 0.635 nan 8.180 nan 0.000 0.499 218 Q N 2.968 123.095 119.800 0.546 0.000 2.365 218 Q HA 0.646 4.985 4.340 -0.001 0.000 0.269 218 Q C -1.546 174.617 176.000 0.272 0.000 1.061 218 Q CA -1.375 54.619 55.803 0.318 0.000 0.816 218 Q CB 2.997 31.863 28.738 0.213 0.000 1.325 218 Q HN 0.393 nan 8.270 nan 0.000 0.446 219 L N 2.742 124.029 121.223 0.107 0.000 2.410 219 L HA 0.434 4.773 4.340 -0.001 0.000 0.270 219 L C -0.504 176.349 176.870 -0.028 0.000 0.983 219 L CA -0.070 54.715 54.840 -0.091 0.000 0.822 219 L CB 1.658 43.566 42.059 -0.252 0.000 1.285 219 L HN 0.712 nan 8.230 nan 0.000 0.409 220 N N 4.016 122.705 118.700 -0.017 0.000 2.727 220 N HA -0.189 4.551 4.740 -0.001 0.000 0.249 220 N C 0.890 176.412 175.510 0.020 0.000 1.048 220 N CA 1.684 54.740 53.050 0.012 0.000 0.714 220 N CB -0.996 37.494 38.487 0.005 0.000 0.959 220 N HN 1.487 nan 8.380 nan 0.000 0.544 221 G N -1.433 107.386 108.800 0.032 0.000 2.166 221 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.260 221 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.260 221 G C -0.406 174.502 174.900 0.013 0.000 0.986 221 G CA 0.811 45.926 45.100 0.025 0.000 0.683 221 G HN 0.567 nan 8.290 nan 0.000 0.527 222 E N 0.397 120.612 120.200 0.024 0.000 2.266 222 E HA 0.374 4.723 4.350 -0.001 0.000 0.268 222 E C 0.006 176.636 176.600 0.050 0.000 0.879 222 E CA -0.697 55.717 56.400 0.022 0.000 0.762 222 E CB 1.262 30.974 29.700 0.021 0.000 1.199 222 E HN 0.551 nan 8.360 nan 0.000 0.422 223 E N 1.788 122.012 120.200 0.040 0.000 2.384 223 E HA 0.134 4.483 4.350 -0.001 0.000 0.266 223 E C -0.179 176.482 176.600 0.102 0.000 1.012 223 E CA -0.015 56.432 56.400 0.079 0.000 0.901 223 E CB 0.718 30.443 29.700 0.042 0.000 0.967 223 E HN 0.205 nan 8.360 nan 0.000 0.435 224 L N 4.655 125.977 121.223 0.165 0.000 2.278 224 L HA 0.153 4.493 4.340 -0.001 0.000 0.287 224 L C 0.513 177.458 176.870 0.125 0.000 1.072 224 L CA 0.057 54.988 54.840 0.152 0.000 0.819 224 L CB 0.339 42.524 42.059 0.211 0.000 1.176 224 L HN 0.605 nan 8.230 nan 0.000 0.435 225 I N 0.988 121.606 120.570 0.080 0.000 3.443 225 I HA 0.058 4.227 4.170 -0.001 0.000 0.277 225 I C 1.493 177.638 176.117 0.047 0.000 1.169 225 I CA 0.333 61.669 61.300 0.060 0.000 1.419 225 I CB -0.292 37.730 38.000 0.036 0.000 1.331 225 I HN 0.637 nan 8.210 nan 0.000 0.458 226 Q N 1.622 121.444 119.800 0.037 0.000 2.311 226 Q HA 0.164 4.503 4.340 -0.001 0.000 0.272 226 Q C 0.443 176.459 176.000 0.026 0.000 1.012 226 Q CA 0.785 56.603 55.803 0.026 0.000 0.891 226 Q CB -0.613 28.136 28.738 0.019 0.000 1.201 226 Q HN 0.493 nan 8.270 nan 0.000 0.391 227 D N -0.843 119.567 120.400 0.018 0.000 2.978 227 D HA -0.194 4.445 4.640 -0.001 0.000 0.205 227 D C 0.489 176.797 176.300 0.014 0.000 1.093 227 D CA 1.497 55.502 54.000 0.008 0.000 1.006 227 D CB -1.608 39.188 40.800 -0.008 0.000 1.116 227 D HN 0.885 nan 8.370 nan 0.000 0.419 228 M N 1.472 121.098 119.600 0.043 0.000 2.217 228 M HA 0.129 4.608 4.480 -0.001 0.000 0.352 228 M C 0.200 176.551 176.300 0.085 0.000 1.376 228 M CA 0.228 55.575 55.300 0.079 0.000 1.107 228 M CB 0.847 33.538 32.600 0.153 0.000 1.723 228 M HN 0.024 nan 8.290 nan 0.000 0.461 229 E N 4.263 124.534 120.200 0.118 0.000 2.266 229 E HA 0.473 4.822 4.350 -0.001 0.000 0.277 229 E C -1.912 174.759 176.600 0.118 0.000 1.018 229 E CA -0.776 55.701 56.400 0.129 0.000 0.840 229 E CB 1.243 31.070 29.700 0.212 0.000 1.082 229 E HN 0.696 nan 8.360 nan 0.000 0.395 230 L N 4.402 125.570 121.223 -0.091 0.000 2.371 230 L HA 0.485 4.824 4.340 -0.001 0.000 0.262 230 L C -1.224 175.292 176.870 -0.589 0.000 1.006 230 L CA -0.977 53.700 54.840 -0.272 0.000 0.818 230 L CB 2.112 44.097 42.059 -0.124 0.000 1.354 230 L HN 0.490 nan 8.230 nan 0.000 0.415 231 V N -0.562 118.836 119.914 -0.860 0.000 2.769 231 V HA 0.670 4.789 4.120 -0.001 0.000 0.312 231 V C -0.094 175.781 176.094 -0.365 0.000 1.058 231 V CA -0.946 60.928 62.300 -0.710 0.000 0.952 231 V CB 1.547 32.769 31.823 -1.002 0.000 1.019 231 V HN 0.710 nan 8.190 nan 0.000 0.445 232 E N 1.567 121.636 120.200 -0.219 0.000 2.413 232 E HA 0.141 4.491 4.350 -0.001 0.000 0.263 232 E C 0.329 176.892 176.600 -0.062 0.000 1.015 232 E CA 0.203 56.537 56.400 -0.110 0.000 0.916 232 E CB 0.611 30.273 29.700 -0.064 0.000 0.947 232 E HN 0.849 nan 8.360 nan 0.000 0.440 233 T N 4.126 118.682 114.554 0.003 0.000 2.934 233 T HA 0.123 4.472 4.350 -0.001 0.000 0.306 233 T C 0.651 175.441 174.700 0.150 0.000 1.042 233 T CA 0.272 62.437 62.100 0.109 0.000 1.145 233 T CB 0.185 69.125 68.868 0.120 0.000 0.982 233 T HN 0.382 nan 8.240 nan 0.000 0.544 234 R N 2.542 123.182 120.500 0.232 0.000 2.698 234 R HA 0.549 4.889 4.340 -0.001 0.000 0.275 234 R C -3.350 173.093 176.300 0.238 0.000 1.001 234 R CA -2.454 53.776 56.100 0.217 0.000 0.896 234 R CB 1.424 31.794 30.300 0.118 0.000 1.218 234 R HN 0.275 nan 8.270 nan 0.000 0.462 235 P HA 0.076 nan 4.420 nan 0.000 0.276 235 P C 0.133 177.334 177.300 -0.165 0.000 1.235 235 P CA -0.109 62.843 63.100 -0.245 0.000 0.772 235 P CB 1.611 33.174 31.700 -0.228 0.000 0.871 236 A N 3.418 126.097 122.820 -0.235 0.000 2.015 236 A HA 0.193 4.512 4.320 -0.001 0.000 0.219 236 A C 1.706 179.220 177.584 -0.117 0.000 1.163 236 A CA 1.606 53.570 52.037 -0.123 0.000 0.646 236 A CB -1.313 17.615 19.000 -0.120 0.000 0.806 236 A HN 0.709 nan 8.150 nan 0.000 0.448 237 G N -0.414 108.281 108.800 -0.175 0.000 2.195 237 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.224 237 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.224 237 G C 0.247 175.072 174.900 -0.126 0.000 0.990 237 G CA 0.790 45.813 45.100 -0.128 0.000 0.639 237 G HN 0.846 nan 8.290 nan 0.000 0.514 238 D N -0.425 119.887 120.400 -0.147 0.000 2.462 238 D HA 0.452 5.091 4.640 -0.001 0.000 0.221 238 D C 1.637 177.851 176.300 -0.144 0.000 1.173 238 D CA 0.451 54.380 54.000 -0.119 0.000 0.831 238 D CB -0.218 40.529 40.800 -0.090 0.000 1.001 238 D HN 1.532 nan 8.370 nan 0.000 0.499 239 G N 0.068 108.743 108.800 -0.208 0.000 2.194 239 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.236 239 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.236 239 G C 0.484 175.240 174.900 -0.240 0.000 0.987 239 G CA 0.412 45.380 45.100 -0.220 0.000 0.635 239 G HN 0.826 nan 8.290 nan 0.000 0.520 240 T N -1.676 112.709 114.554 -0.283 0.000 2.937 240 T HA 0.826 5.175 4.350 -0.001 0.000 0.283 240 T C -0.165 174.187 174.700 -0.581 0.000 1.012 240 T CA -0.813 61.149 62.100 -0.229 0.000 0.997 240 T CB 2.325 71.129 68.868 -0.106 0.000 1.136 240 T HN 0.371 nan 8.240 nan 0.000 0.551 241 F N -0.365 119.306 119.950 -0.466 0.000 2.654 241 F HA 0.647 5.174 4.527 -0.001 0.000 0.334 241 F C 0.356 175.615 175.800 -0.902 0.000 1.078 241 F CA -0.967 56.647 58.000 -0.644 0.000 0.986 241 F CB 2.363 40.934 39.000 -0.714 0.000 1.362 241 F HN 0.568 nan 8.300 nan 0.000 0.498 242 Q N 0.938 120.653 119.800 -0.142 0.000 2.416 242 Q HA 0.584 4.923 4.340 -0.001 0.000 0.281 242 Q C -1.507 174.766 176.000 0.454 0.000 1.067 242 Q CA -1.255 54.692 55.803 0.240 0.000 0.809 242 Q CB 3.793 32.712 28.738 0.301 0.000 1.418 242 Q HN 0.508 nan 8.270 nan 0.000 0.411 243 K N 1.416 122.138 120.400 0.537 0.000 2.568 243 K HA 0.523 4.842 4.320 -0.001 0.000 0.273 243 K C -1.960 174.760 176.600 0.200 0.000 0.951 243 K CA -0.608 55.831 56.287 0.254 0.000 0.854 243 K CB 1.969 34.611 32.500 0.237 0.000 1.424 243 K HN 0.742 nan 8.250 nan 0.000 0.427 244 W N 0.851 122.075 121.300 -0.127 0.000 3.083 244 W HA 0.828 5.487 4.660 -0.001 0.000 0.333 244 W C -1.914 174.496 176.519 -0.182 0.000 1.217 244 W CA -1.107 56.042 57.345 -0.326 0.000 1.170 244 W CB 1.357 30.236 29.460 -0.970 0.000 1.437 244 W HN 0.690 nan 8.180 nan 0.000 0.557 245 A N 1.958 125.017 122.820 0.399 0.000 2.449 245 A HA 0.759 5.078 4.320 -0.001 0.000 0.302 245 A C -0.845 177.131 177.584 0.653 0.000 1.048 245 A CA -0.475 51.837 52.037 0.457 0.000 0.708 245 A CB 1.715 20.888 19.000 0.287 0.000 1.274 245 A HN 0.937 nan 8.150 nan 0.000 0.410 246 S N 0.167 116.183 115.700 0.526 0.000 2.570 246 S HA 0.885 5.354 4.470 -0.001 0.000 0.286 246 S C -0.483 174.064 174.600 -0.089 0.000 1.099 246 S CA -0.144 58.173 58.200 0.195 0.000 0.913 246 S CB 1.329 64.518 63.200 -0.019 0.000 1.085 246 S HN 2.073 nan 8.310 nan 0.000 0.480 247 V N -1.270 118.354 119.914 -0.483 0.000 3.078 247 V HA 0.863 4.982 4.120 -0.001 0.000 0.311 247 V C -0.839 174.956 176.094 -0.498 0.000 1.138 247 V CA -0.958 61.041 62.300 -0.502 0.000 1.007 247 V CB 1.439 32.820 31.823 -0.736 0.000 1.045 247 V HN 0.809 nan 8.190 nan 0.000 0.432 248 V N 3.157 122.848 119.914 -0.372 0.000 2.394 248 V HA 0.741 4.861 4.120 -0.001 0.000 0.282 248 V C 0.155 176.011 176.094 -0.397 0.000 1.031 248 V CA 0.047 62.142 62.300 -0.340 0.000 0.881 248 V CB 1.326 33.023 31.823 -0.210 0.000 0.982 248 V HN 1.158 nan 8.190 nan 0.000 0.451 249 V N 3.666 123.301 119.914 -0.464 0.000 3.102 249 V HA 0.789 4.909 4.120 -0.001 0.000 0.312 249 V C -2.934 173.000 176.094 -0.266 0.000 1.135 249 V CA -3.006 59.000 62.300 -0.491 0.000 1.022 249 V CB 2.267 33.490 31.823 -0.999 0.000 1.056 249 V HN 0.630 nan 8.190 nan 0.000 0.436 250 P HA 0.258 nan 4.420 nan 0.000 0.271 250 P C -0.453 176.806 177.300 -0.069 0.000 1.216 250 P CA -0.192 62.858 63.100 -0.084 0.000 0.771 250 P CB 0.377 32.048 31.700 -0.047 0.000 0.864 251 L N 3.391 124.582 121.223 -0.054 0.000 2.559 251 L HA 0.248 4.587 4.340 -0.001 0.000 0.274 251 L C 1.380 178.267 176.870 0.028 0.000 1.205 251 L CA 1.990 56.823 54.840 -0.011 0.000 0.907 251 L CB -1.124 40.933 42.059 -0.004 0.000 1.153 251 L HN 0.792 nan 8.230 nan 0.000 0.490 252 G N 3.267 112.115 108.800 0.080 0.000 2.213 252 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.236 252 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.236 252 G C 0.816 175.813 174.900 0.162 0.000 0.991 252 G CA 0.276 45.446 45.100 0.116 0.000 0.629 252 G HN 0.557 nan 8.290 nan 0.000 0.517 253 K N 0.540 121.019 120.400 0.133 0.000 2.440 253 K HA 0.325 4.644 4.320 -0.001 0.000 0.206 253 K C 1.577 178.447 176.600 0.451 0.000 1.025 253 K CA 0.404 56.809 56.287 0.196 0.000 1.135 253 K CB 0.524 32.990 32.500 -0.057 0.000 0.856 253 K HN 0.467 nan 8.250 nan 0.000 0.502 254 E N 0.990 121.396 120.200 0.345 0.000 2.114 254 E HA -0.190 4.159 4.350 -0.001 0.000 0.199 254 E C 1.367 178.274 176.600 0.511 0.000 1.008 254 E CA 1.251 57.873 56.400 0.370 0.000 0.810 254 E CB 0.046 29.979 29.700 0.388 0.000 0.739 254 E HN 0.153 nan 8.360 nan 0.000 0.456 255 Q N -0.657 119.422 119.800 0.465 0.000 2.515 255 Q HA -0.053 4.287 4.340 -0.001 0.000 0.212 255 Q C 0.734 176.850 176.000 0.193 0.000 0.970 255 Q CA 0.682 56.661 55.803 0.293 0.000 0.941 255 Q CB 0.056 28.874 28.738 0.134 0.000 0.998 255 Q HN 0.514 nan 8.270 nan 0.000 0.518 256 Y N -1.455 118.978 120.300 0.221 0.000 2.466 256 Y HA 0.081 4.630 4.550 -0.001 0.000 0.272 256 Y C -0.014 175.850 175.900 -0.059 0.000 1.169 256 Y CA -0.216 57.911 58.100 0.045 0.000 1.285 256 Y CB 0.424 38.842 38.460 -0.070 0.000 1.078 256 Y HN -0.022 nan 8.280 nan 0.000 0.523 257 Y N -0.689 119.809 120.300 0.330 0.000 2.409 257 Y HA 0.559 5.108 4.550 -0.001 0.000 0.339 257 Y C 0.219 176.417 175.900 0.496 0.000 1.033 257 Y CA -1.350 56.975 58.100 0.374 0.000 1.094 257 Y CB 1.708 40.311 38.460 0.239 0.000 1.210 257 Y HN -0.313 nan 8.280 nan 0.000 0.456 258 T N 1.722 116.663 114.554 0.645 0.000 2.886 258 T HA 0.332 4.681 4.350 -0.001 0.000 0.292 258 T C -1.163 173.573 174.700 0.060 0.000 1.012 258 T CA -0.618 61.671 62.100 0.316 0.000 0.982 258 T CB 1.248 70.206 68.868 0.149 0.000 1.018 258 T HN 0.791 nan 8.240 nan 0.000 0.451 259 c N 4.407 122.691 118.600 -0.527 0.000 2.365 259 c HA 0.612 5.181 4.570 -0.001 0.000 0.351 259 c C -0.475 173.224 174.090 -0.653 0.000 1.240 259 c CA -0.350 55.434 56.329 -0.907 0.000 2.062 259 c CB -0.542 41.245 42.510 -1.204 0.000 2.387 259 c HN 0.912 nan 8.230 nan 0.000 0.537 260 H N 3.649 122.529 119.070 -0.318 0.000 2.589 260 H HA 0.548 5.103 4.556 -0.001 0.000 0.351 260 H C -1.021 174.119 175.328 -0.313 0.000 1.074 260 H CA -0.418 55.459 56.048 -0.285 0.000 1.203 260 H CB 1.936 31.608 29.762 -0.149 0.000 1.558 260 H HN 0.504 nan 8.280 nan 0.000 0.522 261 V N 4.215 123.911 119.914 -0.363 0.000 2.487 261 V HA 0.242 4.361 4.120 -0.001 0.000 0.298 261 V C -1.062 174.801 176.094 -0.384 0.000 1.028 261 V CA -0.770 61.378 62.300 -0.254 0.000 0.860 261 V CB 1.091 32.798 31.823 -0.192 0.000 0.991 261 V HN 0.593 nan 8.190 nan 0.000 0.427 262 Y N 3.610 123.886 120.300 -0.040 0.000 2.350 262 Y HA 0.716 5.265 4.550 -0.001 0.000 0.338 262 Y C 0.042 175.944 175.900 0.003 0.000 0.961 262 Y CA -0.467 57.623 58.100 -0.016 0.000 1.100 262 Y CB 1.530 39.972 38.460 -0.030 0.000 1.179 262 Y HN 0.693 nan 8.280 nan 0.000 0.454 263 H N 2.822 121.905 119.070 0.021 0.000 3.079 263 H HA 0.092 4.647 4.556 -0.001 0.000 0.356 263 H C -0.007 175.323 175.328 0.002 0.000 1.221 263 H CA -0.490 55.539 56.048 -0.033 0.000 1.185 263 H CB 2.228 31.931 29.762 -0.099 0.000 1.882 263 H HN 0.898 nan 8.280 nan 0.000 0.543 264 Q N 1.952 121.483 119.800 -0.448 0.000 2.291 264 Q HA -0.021 4.318 4.340 -0.001 0.000 0.206 264 Q C 1.149 177.146 176.000 -0.006 0.000 0.976 264 Q CA 1.547 57.227 55.803 -0.206 0.000 0.875 264 Q CB -0.042 28.538 28.738 -0.263 0.000 0.927 264 Q HN 0.689 nan 8.270 nan 0.000 0.450 265 G N 1.228 110.163 108.800 0.225 0.000 2.650 265 G HA2 0.091 4.050 3.960 -0.001 0.000 0.214 265 G HA3 0.091 4.050 3.960 -0.001 0.000 0.214 265 G C 0.476 175.480 174.900 0.173 0.000 1.136 265 G CA -0.195 45.066 45.100 0.269 0.000 0.789 265 G HN 0.176 nan 8.290 nan 0.000 0.536 266 L N 0.967 122.282 121.223 0.153 0.000 2.292 266 L HA 0.266 4.605 4.340 -0.001 0.000 0.284 266 L C -1.014 175.887 176.870 0.052 0.000 1.065 266 L CA -1.797 53.093 54.840 0.083 0.000 0.806 266 L CB 1.883 43.976 42.059 0.056 0.000 1.175 266 L HN -0.070 nan 8.230 nan 0.000 0.431 267 P HA -0.140 nan 4.420 nan 0.000 0.218 267 P C -0.381 176.930 177.300 0.020 0.000 1.148 267 P CA 1.101 64.218 63.100 0.027 0.000 0.822 267 P CB 0.183 31.895 31.700 0.021 0.000 0.784 268 E N -2.521 117.685 120.200 0.009 0.000 2.390 268 E HA 0.505 4.854 4.350 -0.001 0.000 0.280 268 E C -3.213 173.363 176.600 -0.040 0.000 0.992 268 E CA -2.457 53.943 56.400 -0.001 0.000 0.790 268 E CB 0.815 30.513 29.700 -0.002 0.000 1.248 268 E HN -0.267 nan 8.360 nan 0.000 0.447 269 P HA 0.082 nan 4.420 nan 0.000 0.269 269 P C -0.662 176.513 177.300 -0.208 0.000 1.215 269 P CA -0.150 62.803 63.100 -0.245 0.000 0.780 269 P CB 0.423 31.808 31.700 -0.524 0.000 0.898 270 L N 1.432 122.510 121.223 -0.242 0.000 2.395 270 L HA 0.423 4.762 4.340 -0.001 0.000 0.269 270 L C 0.749 177.457 176.870 -0.271 0.000 1.133 270 L CA -0.048 54.675 54.840 -0.194 0.000 0.812 270 L CB 0.589 42.553 42.059 -0.157 0.000 1.125 270 L HN 0.449 nan 8.230 nan 0.000 0.452 271 T N 1.619 116.026 114.554 -0.245 0.000 2.879 271 T HA 0.747 5.096 4.350 -0.001 0.000 0.290 271 T C -0.692 173.856 174.700 -0.254 0.000 0.993 271 T CA -0.780 61.094 62.100 -0.377 0.000 0.975 271 T CB 1.409 70.109 68.868 -0.279 0.000 0.981 271 T HN 0.543 nan 8.240 nan 0.000 0.439 272 L N 0.045 121.101 121.223 -0.279 0.000 2.479 272 L HA 0.883 5.222 4.340 -0.001 0.000 0.255 272 L C -0.908 175.932 176.870 -0.049 0.000 1.026 272 L CA -1.533 53.231 54.840 -0.126 0.000 0.842 272 L CB 2.234 44.248 42.059 -0.075 0.000 1.444 272 L HN 0.594 nan 8.230 nan 0.000 0.409 273 R N 0.042 120.584 120.500 0.068 0.000 2.888 273 R HA 0.362 4.702 4.340 -0.001 0.000 0.264 273 R C -1.498 174.985 176.300 0.306 0.000 1.045 273 R CA -0.705 55.531 56.100 0.227 0.000 0.962 273 R CB 2.107 32.523 30.300 0.194 0.000 1.210 273 R HN 0.829 nan 8.270 nan 0.000 0.479 274 W N 2.576 124.018 121.300 0.236 0.000 2.322 274 W HA 0.008 4.667 4.660 -0.001 0.000 0.328 274 W C -1.111 175.487 176.519 0.131 0.000 1.395 274 W CA 0.504 57.969 57.345 0.201 0.000 1.267 274 W CB 0.584 30.182 29.460 0.230 0.000 1.259 274 W HN 0.528 nan 8.180 nan 0.000 0.560 275 E N 7.944 127.754 120.200 -0.651 0.000 2.149 275 E HA 0.206 4.555 4.350 -0.001 0.000 0.255 275 E C -2.087 173.722 176.600 -1.319 0.000 0.888 275 E CA -1.995 53.965 56.400 -0.732 0.000 0.742 275 E CB 1.167 30.657 29.700 -0.349 0.000 1.164 275 E HN 0.163 nan 8.360 nan 0.000 0.422 276 P HA 0.102 nan 4.420 nan 0.000 0.267 276 P C -2.323 174.709 177.300 -0.447 0.000 1.205 276 P CA -1.120 61.456 63.100 -0.874 0.000 0.765 276 P CB -0.225 31.284 31.700 -0.319 0.000 0.828 277 P HA 0.052 nan 4.420 nan 0.000 0.269 277 P C -1.248 175.983 177.300 -0.115 0.000 1.200 277 P CA 0.045 63.051 63.100 -0.157 0.000 0.779 277 P CB -1.437 30.221 31.700 -0.070 0.000 0.841 278 P HA 0.000 nan 4.420 nan 0.000 0.216 278 P CA 0.000 63.059 63.100 -0.068 0.000 0.800 278 P CB 0.000 nan 31.700 nan 0.000 0.726