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 3cfk_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELVVTQESAX LTTSPGETVT LTcRSSVTTS NYATWVQEKP DHLFTGLIGG DATA SEQUENCE TNKRAPGVPA RFSGSLIGDR AALTITGAQT EDEAIYFcAL WNSNHLVFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.608 176.600 0.014 0.000 1.382 1 E CA 0.000 56.411 56.400 0.018 0.000 0.976 1 E CB 0.000 29.709 29.700 0.015 0.000 0.812 2 L N 1.791 123.023 121.223 0.015 0.000 2.360 2 L HA 0.323 4.663 4.340 -0.000 0.000 0.276 2 L C -0.900 175.969 176.870 -0.001 0.000 1.121 2 L CA 0.084 54.928 54.840 0.006 0.000 0.845 2 L CB 1.263 43.324 42.059 0.004 0.000 1.143 2 L HN -0.066 nan 8.230 nan 0.000 0.452 3 V N 6.316 126.231 119.914 0.002 0.000 2.384 3 V HA 0.391 4.511 4.120 -0.000 0.000 0.287 3 V C -0.200 175.897 176.094 0.005 0.000 1.020 3 V CA -0.727 61.576 62.300 0.006 0.000 0.850 3 V CB 1.585 33.416 31.823 0.013 0.000 0.987 3 V HN 0.528 nan 8.190 nan 0.000 0.436 4 V N 4.342 124.257 119.914 0.003 0.000 2.407 4 V HA 0.505 4.625 4.120 -0.000 0.000 0.278 4 V C 0.363 176.475 176.094 0.030 0.000 1.037 4 V CA -0.083 62.217 62.300 -0.000 0.000 0.900 4 V CB 1.700 33.503 31.823 -0.033 0.000 0.983 4 V HN 0.947 nan 8.190 nan 0.000 0.459 5 T N 5.532 120.108 114.554 0.036 0.000 2.841 5 T HA 0.596 4.946 4.350 -0.000 0.000 0.283 5 T C -0.618 174.126 174.700 0.073 0.000 1.000 5 T CA -0.583 61.551 62.100 0.056 0.000 0.977 5 T CB 1.700 70.597 68.868 0.049 0.000 0.979 5 T HN 0.717 nan 8.240 nan 0.000 0.446 6 Q N 1.137 120.993 119.800 0.094 0.000 2.484 6 Q HA 0.444 4.784 4.340 -0.000 0.000 0.285 6 Q C -0.929 175.134 176.000 0.104 0.000 1.097 6 Q CA -1.165 54.711 55.803 0.122 0.000 0.802 6 Q CB 2.022 30.853 28.738 0.155 0.000 1.444 6 Q HN 0.531 nan 8.270 nan 0.000 0.429 7 E N 0.270 120.535 120.200 0.108 0.000 2.413 7 E HA -0.005 4.345 4.350 -0.000 0.000 0.263 7 E C 0.228 176.876 176.600 0.081 0.000 1.015 7 E CA 0.253 56.703 56.400 0.084 0.000 0.916 7 E CB 0.611 30.358 29.700 0.077 0.000 0.947 7 E HN 0.464 nan 8.360 nan 0.000 0.440 8 S N 1.057 116.797 115.700 0.066 0.000 2.348 8 S HA -0.021 4.449 4.470 -0.000 0.000 0.221 8 S C 0.544 175.179 174.600 0.059 0.000 1.033 8 S CA 1.184 59.420 58.200 0.060 0.000 1.010 8 S CB 0.086 63.317 63.200 0.051 0.000 0.891 8 S HN 0.647 nan 8.310 nan 0.000 0.442 12 T N 0.268 114.861 114.554 0.064 0.000 2.841 12 T HA 0.671 5.021 4.350 -0.000 0.000 0.283 12 T C -0.668 174.061 174.700 0.047 0.000 1.000 12 T CA -0.523 61.625 62.100 0.080 0.000 0.977 12 T CB 2.157 71.089 68.868 0.107 0.000 0.979 12 T HN 0.611 nan 8.240 nan 0.000 0.446 13 T N 1.122 115.697 114.554 0.036 0.000 2.894 13 T HA 0.574 4.924 4.350 -0.000 0.000 0.309 13 T C -0.724 173.972 174.700 -0.006 0.000 1.208 13 T CA -0.536 61.567 62.100 0.005 0.000 1.016 13 T CB 1.317 70.173 68.868 -0.021 0.000 1.192 13 T HN 0.501 nan 8.240 nan 0.000 0.491 14 S N 3.573 119.262 115.700 -0.018 0.000 2.632 14 S HA 0.582 5.051 4.470 -0.000 0.000 0.271 14 S C -2.538 172.034 174.600 -0.046 0.000 1.260 14 S CA -1.011 57.170 58.200 -0.032 0.000 1.010 14 S CB 0.922 64.106 63.200 -0.027 0.000 0.965 14 S HN 0.595 nan 8.310 nan 0.000 0.534 15 P HA 0.226 nan 4.420 nan 0.000 0.268 15 P C 0.963 178.231 177.300 -0.054 0.000 1.205 15 P CA 0.803 63.868 63.100 -0.057 0.000 0.771 15 P CB 0.204 31.870 31.700 -0.058 0.000 0.858 16 G N 1.303 110.066 108.800 -0.062 0.000 2.267 16 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 16 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 16 G C 0.197 175.060 174.900 -0.062 0.000 0.998 16 G CA -0.092 44.972 45.100 -0.060 0.000 0.620 16 G HN 0.554 nan 8.290 nan 0.000 0.529 17 E N 0.649 120.812 120.200 -0.061 0.000 2.349 17 E HA 0.513 4.863 4.350 -0.000 0.000 0.262 17 E C -0.009 176.543 176.600 -0.079 0.000 1.088 17 E CA 0.091 56.456 56.400 -0.059 0.000 0.899 17 E CB 0.621 30.294 29.700 -0.045 0.000 1.044 17 E HN 0.133 nan 8.360 nan 0.000 0.420 18 T N 1.189 115.698 114.554 -0.075 0.000 2.837 18 T HA 0.384 4.734 4.350 -0.000 0.000 0.285 18 T C -0.928 173.719 174.700 -0.089 0.000 0.984 18 T CA -0.492 61.552 62.100 -0.093 0.000 1.049 18 T CB 1.124 69.944 68.868 -0.080 0.000 0.947 18 T HN 0.136 nan 8.240 nan 0.000 0.472 19 V N 3.216 123.060 119.914 -0.116 0.000 2.789 19 V HA 0.712 4.832 4.120 -0.000 0.000 0.311 19 V C -0.940 175.071 176.094 -0.137 0.000 1.073 19 V CA -0.410 61.826 62.300 -0.108 0.000 0.921 19 V CB 2.635 34.394 31.823 -0.107 0.000 1.009 19 V HN 0.965 nan 8.190 nan 0.000 0.426 20 T N 7.351 121.840 114.554 -0.108 0.000 2.847 20 T HA 0.604 4.954 4.350 -0.000 0.000 0.291 20 T C -0.863 173.779 174.700 -0.097 0.000 0.998 20 T CA -0.250 61.779 62.100 -0.117 0.000 0.967 20 T CB 1.076 69.901 68.868 -0.071 0.000 0.954 20 T HN 0.401 nan 8.240 nan 0.000 0.441 21 L N 3.844 124.969 121.223 -0.162 0.000 2.307 21 L HA 0.640 4.979 4.340 -0.000 0.000 0.282 21 L C 1.073 177.985 176.870 0.069 0.000 1.051 21 L CA -0.205 54.596 54.840 -0.066 0.000 0.804 21 L CB 1.319 43.283 42.059 -0.158 0.000 1.197 21 L HN 0.791 nan 8.230 nan 0.000 0.431 22 T N -1.423 113.254 114.554 0.206 0.000 2.940 22 T HA 0.670 5.020 4.350 -0.000 0.000 0.288 22 T C -0.730 174.179 174.700 0.347 0.000 1.045 22 T CA -0.834 61.434 62.100 0.280 0.000 1.018 22 T CB 1.759 70.719 68.868 0.154 0.000 1.151 22 T HN 0.651 nan 8.240 nan 0.000 0.529 23 c N 2.697 121.457 118.600 0.267 0.000 2.620 23 c HA 0.738 5.308 4.570 -0.000 0.000 0.356 23 c C -0.367 173.769 174.090 0.075 0.000 1.082 23 c CA -0.636 55.770 56.329 0.129 0.000 1.293 23 c CB -0.299 42.206 42.510 -0.009 0.000 1.836 23 c HN 1.249 nan 8.230 nan 0.000 0.453 24 R N 3.576 124.108 120.500 0.053 0.000 2.873 24 R HA 0.905 5.245 4.340 -0.000 0.000 0.264 24 R C -0.709 175.602 176.300 0.018 0.000 1.026 24 R CA -0.392 55.731 56.100 0.038 0.000 1.002 24 R CB 1.741 32.068 30.300 0.045 0.000 1.174 24 R HN 0.570 nan 8.270 nan 0.000 0.488 25 S N -0.372 115.336 115.700 0.014 0.000 2.542 25 S HA 0.236 4.706 4.470 -0.000 0.000 0.293 25 S C -0.105 174.501 174.600 0.010 0.000 1.089 25 S CA -0.734 57.469 58.200 0.005 0.000 0.961 25 S CB 1.631 64.830 63.200 -0.002 0.000 1.062 25 S HN 0.694 nan 8.310 nan 0.000 0.483 26 S N 1.998 117.703 115.700 0.008 0.000 2.767 26 S HA 0.438 4.908 4.470 -0.000 0.000 0.253 26 S C -0.295 174.310 174.600 0.008 0.000 1.082 26 S CA -0.449 57.757 58.200 0.010 0.000 1.148 26 S CB -0.619 62.588 63.200 0.011 0.000 0.808 26 S HN 0.550 nan 8.310 nan 0.000 0.466 27 V N 0.688 120.608 119.914 0.009 0.000 2.655 27 V HA 0.560 4.680 4.120 -0.000 0.000 0.301 27 V C -0.208 175.885 176.094 -0.002 0.000 1.082 27 V CA -0.490 61.814 62.300 0.005 0.000 0.899 27 V CB 1.763 33.598 31.823 0.020 0.000 1.014 27 V HN 0.468 nan 8.190 nan 0.000 0.429 28 T N 1.872 116.410 114.554 -0.025 0.000 2.940 28 T HA 0.323 4.672 4.350 -0.000 0.000 0.288 28 T C 1.335 175.981 174.700 -0.091 0.000 1.045 28 T CA 0.376 62.448 62.100 -0.046 0.000 1.018 28 T CB 1.984 70.819 68.868 -0.054 0.000 1.151 28 T HN 0.703 nan 8.240 nan 0.000 0.529 29 T N 1.855 116.345 114.554 -0.107 0.000 2.721 29 T HA -0.121 4.228 4.350 -0.000 0.000 0.268 29 T C 1.977 176.411 174.700 -0.444 0.000 1.038 29 T CA 2.213 64.204 62.100 -0.181 0.000 1.145 29 T CB -0.462 68.332 68.868 -0.124 0.000 0.858 29 T HN 0.608 nan 8.240 nan 0.000 0.459 30 S N 1.239 116.703 115.700 -0.394 0.000 2.500 30 S HA -0.038 4.432 4.470 -0.000 0.000 0.239 30 S C 1.628 175.914 174.600 -0.523 0.000 0.989 30 S CA 0.682 58.554 58.200 -0.546 0.000 0.951 30 S CB -0.372 62.699 63.200 -0.216 0.000 0.759 30 S HN 0.622 nan 8.310 nan 0.000 0.523 31 N N 0.132 118.661 118.700 -0.285 0.000 2.412 31 N HA 0.090 4.829 4.740 -0.000 0.000 0.184 31 N C -0.782 174.830 175.510 0.170 0.000 1.101 31 N CA -0.093 52.948 53.050 -0.015 0.000 0.881 31 N CB -0.164 38.325 38.487 0.003 0.000 0.969 31 N HN 0.259 nan 8.380 nan 0.000 0.459 32 Y N -0.346 120.031 120.300 0.128 0.000 2.981 32 Y HA -0.286 4.264 4.550 -0.000 0.000 0.204 32 Y C 0.528 176.566 175.900 0.232 0.000 1.265 32 Y CA -0.333 57.852 58.100 0.142 0.000 0.941 32 Y CB -2.515 35.955 38.460 0.018 0.000 1.254 32 Y HN 0.044 nan 8.280 nan 0.000 0.469 33 A N 0.504 123.452 122.820 0.214 0.000 2.567 33 A HA 0.420 4.739 4.320 -0.000 0.000 0.240 33 A C 0.779 178.444 177.584 0.135 0.000 1.053 33 A CA 0.834 52.933 52.037 0.103 0.000 0.755 33 A CB 0.215 19.257 19.000 0.070 0.000 0.978 33 A HN 0.405 nan 8.150 nan 0.000 0.507 34 T N 2.120 116.671 114.554 -0.005 0.000 2.887 34 T HA 0.557 4.907 4.350 -0.000 0.000 0.288 34 T C -1.110 173.535 174.700 -0.092 0.000 1.021 34 T CA -0.013 62.134 62.100 0.078 0.000 1.000 34 T CB 0.714 69.656 68.868 0.123 0.000 1.034 34 T HN 0.623 nan 8.240 nan 0.000 0.467 35 W N 1.423 122.824 121.300 0.168 0.000 2.656 35 W HA 0.675 5.335 4.660 -0.000 0.000 0.327 35 W C -1.009 175.646 176.519 0.226 0.000 1.041 35 W CA -0.667 56.804 57.345 0.209 0.000 1.229 35 W CB 1.394 30.965 29.460 0.185 0.000 1.397 35 W HN 0.316 nan 8.180 nan 0.000 0.479 36 V N 2.857 123.089 119.914 0.531 0.000 2.555 36 V HA 0.383 4.503 4.120 -0.000 0.000 0.302 36 V C -0.333 176.015 176.094 0.424 0.000 1.038 36 V CA -1.138 61.429 62.300 0.445 0.000 0.887 36 V CB 1.639 33.740 31.823 0.462 0.000 0.991 36 V HN 0.525 nan 8.190 nan 0.000 0.434 37 Q N 2.999 122.940 119.800 0.235 0.000 2.256 37 Q HA 0.481 4.821 4.340 -0.000 0.000 0.257 37 Q C -0.742 175.232 176.000 -0.044 0.000 0.936 37 Q CA -0.442 55.327 55.803 -0.055 0.000 0.903 37 Q CB 1.693 30.334 28.738 -0.163 0.000 1.263 37 Q HN 0.833 nan 8.270 nan 0.000 0.440 38 E N 3.828 123.908 120.200 -0.200 0.000 2.165 38 E HA 0.328 4.678 4.350 -0.000 0.000 0.266 38 E C -1.335 175.054 176.600 -0.351 0.000 0.889 38 E CA -0.443 55.740 56.400 -0.361 0.000 0.756 38 E CB 1.210 30.780 29.700 -0.217 0.000 1.131 38 E HN 0.447 nan 8.360 nan 0.000 0.411 39 K N 3.961 124.151 120.400 -0.350 0.000 2.221 39 K HA 0.463 4.782 4.320 -0.000 0.000 0.243 39 K C -2.537 173.917 176.600 -0.243 0.000 0.968 39 K CA -2.335 53.806 56.287 -0.243 0.000 0.846 39 K CB 1.556 33.949 32.500 -0.178 0.000 1.141 39 K HN 0.360 nan 8.250 nan 0.000 0.434 40 P HA -0.176 nan 4.420 nan 0.000 0.266 40 P C -0.636 176.524 177.300 -0.234 0.000 1.180 40 P CA 0.913 63.895 63.100 -0.197 0.000 0.765 40 P CB 0.252 31.866 31.700 -0.142 0.000 0.806 41 D N 0.668 120.868 120.400 -0.333 0.000 3.068 41 D HA -0.163 4.477 4.640 -0.000 0.000 0.218 41 D C -0.398 175.715 176.300 -0.310 0.000 1.145 41 D CA 0.584 54.380 54.000 -0.339 0.000 0.896 41 D CB -1.444 39.258 40.800 -0.163 0.000 1.105 41 D HN 0.663 nan 8.370 nan 0.000 0.423 42 H N -2.128 116.850 119.070 -0.153 0.000 2.672 42 H HA -0.195 4.361 4.556 -0.000 0.000 0.325 42 H C 0.288 175.433 175.328 -0.306 0.000 1.158 42 H CA 0.928 56.833 56.048 -0.238 0.000 1.134 42 H CB -2.034 27.753 29.762 0.041 0.000 1.553 42 H HN 0.414 nan 8.280 nan 0.000 0.419 43 L N 1.186 122.200 121.223 -0.349 0.000 2.280 43 L HA 0.427 4.767 4.340 -0.000 0.000 0.287 43 L C 0.429 177.085 176.870 -0.357 0.000 1.023 43 L CA -0.383 54.335 54.840 -0.203 0.000 0.819 43 L CB 0.607 42.590 42.059 -0.126 0.000 1.212 43 L HN -0.037 nan 8.230 nan 0.000 0.420 44 F N 0.915 120.883 119.950 0.032 0.000 2.458 44 F HA 0.573 5.100 4.527 -0.000 0.000 0.330 44 F C 0.468 176.286 175.800 0.029 0.000 1.082 44 F CA -0.490 57.530 58.000 0.034 0.000 0.995 44 F CB 2.275 41.297 39.000 0.037 0.000 1.170 44 F HN 0.227 nan 8.300 nan 0.000 0.478 45 T N 1.344 116.026 114.554 0.213 0.000 3.031 45 T HA 0.424 4.774 4.350 -0.000 0.000 0.305 45 T C -0.070 174.717 174.700 0.146 0.000 0.985 45 T CA -0.914 61.261 62.100 0.124 0.000 1.008 45 T CB 1.358 70.246 68.868 0.032 0.000 1.005 45 T HN 0.891 nan 8.240 nan 0.000 0.444 46 G N 2.283 111.169 108.800 0.142 0.000 2.334 46 G HA2 0.444 4.404 3.960 -0.000 0.000 0.261 46 G HA3 0.444 4.404 3.960 -0.000 0.000 0.261 46 G C 0.624 175.590 174.900 0.110 0.000 1.257 46 G CA -0.256 44.936 45.100 0.154 0.000 0.935 46 G HN 0.751 nan 8.290 nan 0.000 0.480 47 L N 2.591 123.896 121.223 0.136 0.000 2.347 47 L HA 0.364 4.704 4.340 -0.000 0.000 0.196 47 L C 0.448 177.389 176.870 0.117 0.000 1.072 47 L CA 0.365 55.236 54.840 0.051 0.000 0.817 47 L CB -0.010 42.035 42.059 -0.022 0.000 1.029 47 L HN 0.328 nan 8.230 nan 0.000 0.478 48 I N -0.213 120.497 120.570 0.233 0.000 2.647 48 I HA 0.521 4.690 4.170 -0.000 0.000 0.295 48 I C -0.116 176.162 176.117 0.269 0.000 1.078 48 I CA -0.238 61.215 61.300 0.255 0.000 1.048 48 I CB 1.508 39.714 38.000 0.344 0.000 1.239 48 I HN -0.028 nan 8.210 nan 0.000 0.421 49 G N 1.702 110.628 108.800 0.210 0.000 2.569 49 G HA2 0.548 4.508 3.960 -0.000 0.000 0.300 49 G HA3 0.548 4.508 3.960 -0.000 0.000 0.300 49 G C 0.332 175.348 174.900 0.193 0.000 1.269 49 G CA -0.351 44.868 45.100 0.199 0.000 0.959 49 G HN 1.022 nan 8.290 nan 0.000 0.478 50 G N -0.403 108.527 108.800 0.216 0.000 2.356 50 G HA2 0.008 3.968 3.960 -0.000 0.000 0.296 50 G HA3 0.008 3.968 3.960 -0.000 0.000 0.296 50 G C 1.101 176.117 174.900 0.194 0.000 1.022 50 G CA 1.315 46.556 45.100 0.235 0.000 0.961 50 G HN 2.032 nan 8.290 nan 0.000 0.510 51 T N -1.789 112.893 114.554 0.212 0.000 12.655 51 T HA -0.398 3.951 4.350 -0.000 0.000 0.417 51 T C 1.341 176.164 174.700 0.204 0.000 1.457 51 T CA 2.490 64.712 62.100 0.203 0.000 2.398 51 T CB -1.303 67.643 68.868 0.129 0.000 2.819 51 T HN 1.988 nan 8.240 nan 0.000 0.750 52 N N -0.006 118.786 118.700 0.153 0.000 2.217 52 N HA 0.278 5.017 4.740 -0.000 0.000 0.239 52 N C -1.009 174.563 175.510 0.103 0.000 1.330 52 N CA -0.347 52.774 53.050 0.119 0.000 0.838 52 N CB 0.525 39.065 38.487 0.088 0.000 1.287 52 N HN 0.165 nan 8.380 nan 0.000 0.498 53 K N 1.266 121.737 120.400 0.117 0.000 2.253 53 K HA 0.284 4.604 4.320 -0.000 0.000 0.277 53 K C -0.206 176.459 176.600 0.107 0.000 1.053 53 K CA -0.400 55.946 56.287 0.098 0.000 0.892 53 K CB 1.419 33.974 32.500 0.092 0.000 1.102 53 K HN 0.252 nan 8.250 nan 0.000 0.469 54 R N 1.846 122.401 120.500 0.092 0.000 2.389 54 R HA 0.421 4.761 4.340 -0.000 0.000 0.295 54 R C -0.392 175.956 176.300 0.080 0.000 1.075 54 R CA -0.192 55.964 56.100 0.093 0.000 1.005 54 R CB 0.618 30.973 30.300 0.091 0.000 0.987 54 R HN 0.709 nan 8.270 nan 0.000 0.452 55 A N 5.930 128.797 122.820 0.078 0.000 2.351 55 A HA 0.362 4.681 4.320 -0.000 0.000 0.257 55 A C -2.119 175.499 177.584 0.056 0.000 1.087 55 A CA -1.515 50.562 52.037 0.067 0.000 0.798 55 A CB -0.033 19.009 19.000 0.070 0.000 1.033 55 A HN 0.645 nan 8.150 nan 0.000 0.488 56 P HA 0.205 nan 4.420 nan 0.000 0.264 56 P C 1.071 178.397 177.300 0.043 0.000 1.183 56 P CA 1.927 65.052 63.100 0.042 0.000 0.763 56 P CB 0.479 32.201 31.700 0.036 0.000 0.807 57 G N 1.139 109.965 108.800 0.043 0.000 2.234 57 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.260 57 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.260 57 G C 0.157 175.089 174.900 0.053 0.000 0.987 57 G CA 0.017 45.143 45.100 0.044 0.000 0.625 57 G HN 0.557 nan 8.290 nan 0.000 0.532 58 V N 3.049 122.997 119.914 0.057 0.000 2.530 58 V HA 0.409 4.529 4.120 -0.000 0.000 0.282 58 V C -1.235 174.940 176.094 0.136 0.000 1.048 58 V CA -1.150 61.190 62.300 0.067 0.000 0.997 58 V CB 1.174 33.015 31.823 0.030 0.000 0.987 58 V HN 0.179 nan 8.190 nan 0.000 0.477 59 P HA 0.090 nan 4.420 nan 0.000 0.266 59 P C 0.578 178.014 177.300 0.227 0.000 1.195 59 P CA 0.068 63.304 63.100 0.227 0.000 0.768 59 P CB 0.681 32.560 31.700 0.298 0.000 0.838 60 A N 3.959 126.846 122.820 0.111 0.000 1.978 60 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 60 A C 2.205 179.806 177.584 0.027 0.000 1.170 60 A CA 1.629 53.707 52.037 0.069 0.000 0.636 60 A CB -0.997 18.023 19.000 0.033 0.000 0.810 60 A HN 0.597 nan 8.150 nan 0.000 0.448 61 R N -1.426 119.050 120.500 -0.040 0.000 2.198 61 R HA -0.191 4.149 4.340 -0.000 0.000 0.258 61 R C -0.524 175.590 176.300 -0.310 0.000 1.173 61 R CA 1.316 57.291 56.100 -0.209 0.000 0.991 61 R CB -0.370 29.737 30.300 -0.321 0.000 0.879 61 R HN 0.411 nan 8.270 nan 0.000 0.460 62 F N 0.375 120.298 119.950 -0.044 0.000 2.394 62 F HA 0.276 4.803 4.527 -0.000 0.000 0.340 62 F C 0.307 176.067 175.800 -0.067 0.000 1.105 62 F CA -0.247 57.708 58.000 -0.075 0.000 1.124 62 F CB 1.784 40.755 39.000 -0.047 0.000 1.145 62 F HN 0.021 nan 8.300 nan 0.000 0.505 63 S N 1.010 116.746 115.700 0.061 0.000 2.579 63 S HA 0.906 5.375 4.470 -0.000 0.000 0.272 63 S C -0.759 173.820 174.600 -0.035 0.000 1.141 63 S CA -0.886 57.330 58.200 0.026 0.000 0.843 63 S CB 1.655 64.860 63.200 0.007 0.000 1.122 63 S HN 0.931 nan 8.310 nan 0.000 0.468 64 G N 0.130 108.936 108.800 0.010 0.000 2.481 64 G HA2 0.789 4.749 3.960 -0.000 0.000 0.315 64 G HA3 0.789 4.749 3.960 -0.000 0.000 0.315 64 G C -0.596 174.345 174.900 0.069 0.000 1.231 64 G CA -0.322 44.794 45.100 0.027 0.000 0.968 64 G HN 1.716 nan 8.290 nan 0.000 0.482 65 S N -0.254 115.502 115.700 0.093 0.000 2.703 65 S HA 0.665 5.135 4.470 -0.000 0.000 0.273 65 S C -1.382 173.282 174.600 0.108 0.000 1.178 65 S CA -0.915 57.335 58.200 0.084 0.000 0.838 65 S CB 0.832 64.058 63.200 0.043 0.000 1.178 65 S HN 0.602 nan 8.310 nan 0.000 0.494 66 L N 0.918 122.188 121.223 0.078 0.000 2.317 66 L HA 0.645 4.985 4.340 -0.000 0.000 0.281 66 L C -1.083 175.820 176.870 0.055 0.000 1.024 66 L CA -0.781 54.104 54.840 0.074 0.000 0.810 66 L CB 1.415 43.507 42.059 0.055 0.000 1.240 66 L HN 0.599 nan 8.230 nan 0.000 0.427 67 I N 2.474 123.079 120.570 0.059 0.000 2.411 67 I HA 0.400 4.570 4.170 -0.000 0.000 0.284 67 I C 0.995 177.136 176.117 0.040 0.000 1.012 67 I CA -0.280 61.045 61.300 0.042 0.000 1.119 67 I CB 1.397 39.421 38.000 0.040 0.000 1.261 67 I HN 0.865 nan 8.210 nan 0.000 0.448 68 G N 5.410 114.228 108.800 0.030 0.000 2.690 68 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.334 68 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.334 68 G C 0.742 175.659 174.900 0.029 0.000 1.250 68 G CA 0.952 46.068 45.100 0.026 0.000 0.994 68 G HN 0.584 nan 8.290 nan 0.000 0.549 69 D N 1.650 122.068 120.400 0.030 0.000 2.218 69 D HA 0.048 4.688 4.640 -0.000 0.000 0.204 69 D C 1.776 178.099 176.300 0.039 0.000 0.976 69 D CA 1.040 55.057 54.000 0.029 0.000 0.853 69 D CB 0.021 40.838 40.800 0.028 0.000 0.939 69 D HN 0.504 nan 8.370 nan 0.000 0.481 70 R N -0.254 120.278 120.500 0.055 0.000 2.828 70 R HA 0.720 5.060 4.340 -0.000 0.000 0.264 70 R C -0.331 176.033 176.300 0.107 0.000 1.022 70 R CA -0.873 55.274 56.100 0.078 0.000 1.021 70 R CB 1.633 31.988 30.300 0.093 0.000 1.163 70 R HN -0.128 nan 8.270 nan 0.000 0.494 71 A N 0.806 123.714 122.820 0.147 0.000 2.316 71 A HA 0.707 5.027 4.320 -0.000 0.000 0.284 71 A C -0.668 177.145 177.584 0.382 0.000 1.115 71 A CA -0.358 51.826 52.037 0.244 0.000 0.812 71 A CB 0.934 20.075 19.000 0.235 0.000 1.064 71 A HN 0.729 nan 8.150 nan 0.000 0.489 72 A N 1.099 124.138 122.820 0.365 0.000 2.422 72 A HA 0.642 4.962 4.320 -0.000 0.000 0.302 72 A C -1.262 176.263 177.584 -0.098 0.000 1.041 72 A CA -0.429 51.721 52.037 0.189 0.000 0.708 72 A CB 1.195 20.236 19.000 0.067 0.000 1.257 72 A HN 1.430 nan 8.150 nan 0.000 0.414 73 L N 1.823 122.673 121.223 -0.622 0.000 2.305 73 L HA 0.698 5.038 4.340 -0.000 0.000 0.284 73 L C -0.277 176.316 176.870 -0.462 0.000 1.013 73 L CA 0.400 54.719 54.840 -0.869 0.000 0.819 73 L CB 1.762 42.812 42.059 -1.682 0.000 1.227 73 L HN 0.647 nan 8.230 nan 0.000 0.417 74 T N 6.388 120.769 114.554 -0.288 0.000 2.794 74 T HA 0.589 4.939 4.350 -0.000 0.000 0.280 74 T C -0.122 174.438 174.700 -0.234 0.000 0.987 74 T CA -0.138 61.833 62.100 -0.215 0.000 0.993 74 T CB 0.831 69.615 68.868 -0.140 0.000 0.939 74 T HN 0.402 nan 8.240 nan 0.000 0.449 75 I N 3.099 123.502 120.570 -0.278 0.000 2.354 75 I HA 0.251 4.421 4.170 -0.000 0.000 0.286 75 I C 0.177 176.123 176.117 -0.284 0.000 1.007 75 I CA -0.633 60.432 61.300 -0.391 0.000 1.167 75 I CB 1.424 39.150 38.000 -0.457 0.000 1.320 75 I HN 0.502 nan 8.210 nan 0.000 0.458 76 T N 4.711 119.107 114.554 -0.264 0.000 2.811 76 T HA 0.446 4.796 4.350 -0.000 0.000 0.309 76 T C 0.632 175.227 174.700 -0.174 0.000 1.005 76 T CA -0.334 61.660 62.100 -0.177 0.000 0.955 76 T CB 0.759 69.548 68.868 -0.131 0.000 0.970 76 T HN 1.026 nan 8.240 nan 0.000 0.496 77 G N 2.747 111.459 108.800 -0.148 0.000 2.600 77 G HA2 0.080 4.040 3.960 -0.000 0.000 0.251 77 G HA3 0.080 4.040 3.960 -0.000 0.000 0.251 77 G C 0.166 174.978 174.900 -0.146 0.000 1.142 77 G CA -0.596 44.430 45.100 -0.124 0.000 0.994 77 G HN 1.118 nan 8.290 nan 0.000 0.511 78 A N 0.398 123.130 122.820 -0.147 0.000 2.565 78 A HA 0.511 4.831 4.320 -0.000 0.000 0.237 78 A C 0.758 178.283 177.584 -0.098 0.000 1.053 78 A CA 0.723 52.673 52.037 -0.144 0.000 0.755 78 A CB 0.316 19.248 19.000 -0.112 0.000 0.980 78 A HN 0.709 nan 8.150 nan 0.000 0.506 79 Q N 0.494 120.244 119.800 -0.083 0.000 2.248 79 Q HA 0.338 4.678 4.340 -0.000 0.000 0.263 79 Q C 1.357 177.341 176.000 -0.026 0.000 1.007 79 Q CA 0.054 55.828 55.803 -0.048 0.000 0.877 79 Q CB 1.399 30.116 28.738 -0.035 0.000 1.315 79 Q HN 0.926 nan 8.270 nan 0.000 0.454 80 T N -1.879 112.656 114.554 -0.032 0.000 2.803 80 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 80 T C 1.225 175.917 174.700 -0.014 0.000 1.052 80 T CA 1.553 63.632 62.100 -0.036 0.000 1.136 80 T CB -0.094 68.741 68.868 -0.055 0.000 0.864 80 T HN 0.693 nan 8.240 nan 0.000 0.467 81 E N 1.652 121.855 120.200 0.005 0.000 2.478 81 E HA -0.113 4.237 4.350 -0.000 0.000 0.198 81 E C 0.725 177.375 176.600 0.082 0.000 1.046 81 E CA 0.708 57.124 56.400 0.028 0.000 0.870 81 E CB -0.384 29.337 29.700 0.034 0.000 0.818 81 E HN 0.494 nan 8.360 nan 0.000 0.527 82 D N 1.643 122.110 120.400 0.111 0.000 2.349 82 D HA -0.002 4.638 4.640 -0.000 0.000 0.224 82 D C -0.174 176.265 176.300 0.232 0.000 1.029 82 D CA 0.228 54.369 54.000 0.236 0.000 0.879 82 D CB -0.101 40.809 40.800 0.182 0.000 0.906 82 D HN 0.355 nan 8.370 nan 0.000 0.528 83 E N 0.695 120.958 120.200 0.104 0.000 2.498 83 E HA 0.312 4.662 4.350 -0.000 0.000 0.252 83 E C -0.065 176.542 176.600 0.011 0.000 1.025 83 E CA 0.053 56.492 56.400 0.065 0.000 0.938 83 E CB 0.576 30.272 29.700 -0.008 0.000 0.947 83 E HN 0.135 nan 8.360 nan 0.000 0.478 84 A N 3.405 126.221 122.820 -0.006 0.000 2.490 84 A HA 0.455 4.775 4.320 -0.000 0.000 0.292 84 A C -1.439 176.002 177.584 -0.239 0.000 1.047 84 A CA -0.853 51.055 52.037 -0.215 0.000 0.632 84 A CB 0.764 19.470 19.000 -0.491 0.000 1.323 84 A HN 0.453 nan 8.150 nan 0.000 0.448 85 I N 0.700 121.055 120.570 -0.359 0.000 2.359 85 I HA 0.452 4.621 4.170 -0.000 0.000 0.294 85 I C -1.315 174.464 176.117 -0.563 0.000 0.987 85 I CA -0.378 60.706 61.300 -0.359 0.000 1.225 85 I CB 1.200 38.994 38.000 -0.345 0.000 1.366 85 I HN 0.567 nan 8.210 nan 0.000 0.466 86 Y N 5.582 125.770 120.300 -0.187 0.000 2.328 86 Y HA 0.497 5.046 4.550 -0.000 0.000 0.337 86 Y C -0.518 175.354 175.900 -0.047 0.000 0.966 86 Y CA -0.571 57.541 58.100 0.020 0.000 1.136 86 Y CB 1.169 39.736 38.460 0.179 0.000 1.170 86 Y HN 0.297 nan 8.280 nan 0.000 0.470 87 F N 2.649 122.855 119.950 0.427 0.000 2.443 87 F HA 0.557 5.084 4.527 -0.000 0.000 0.335 87 F C 0.270 176.170 175.800 0.166 0.000 1.104 87 F CA -1.287 56.890 58.000 0.295 0.000 1.013 87 F CB 1.024 40.173 39.000 0.249 0.000 1.136 87 F HN 0.544 nan 8.300 nan 0.000 0.470 88 c N 1.366 119.920 118.600 -0.076 0.000 2.365 88 c HA 0.993 5.563 4.570 -0.000 0.000 0.349 88 c C -0.217 173.690 174.090 -0.306 0.000 1.191 88 c CA -0.720 55.171 56.329 -0.729 0.000 2.114 88 c CB 0.505 42.103 42.510 -1.520 0.000 2.367 88 c HN 1.073 nan 8.230 nan 0.000 0.530 89 A N 2.773 125.325 122.820 -0.446 0.000 2.422 89 A HA 0.820 5.140 4.320 -0.000 0.000 0.302 89 A C -1.089 176.219 177.584 -0.459 0.000 1.041 89 A CA -0.569 51.126 52.037 -0.570 0.000 0.708 89 A CB 0.867 19.255 19.000 -1.020 0.000 1.257 89 A HN 1.006 nan 8.150 nan 0.000 0.414 90 L N 1.001 121.975 121.223 -0.415 0.000 2.346 90 L HA 0.526 4.866 4.340 -0.000 0.000 0.274 90 L C -0.957 175.737 176.870 -0.293 0.000 1.007 90 L CA -0.528 54.173 54.840 -0.231 0.000 0.818 90 L CB 1.687 43.670 42.059 -0.126 0.000 1.284 90 L HN 0.828 nan 8.230 nan 0.000 0.424 91 W N 2.243 123.523 121.300 -0.034 0.000 2.313 91 W HA 0.389 5.049 4.660 -0.000 0.000 0.328 91 W C 0.420 176.947 176.519 0.014 0.000 1.197 91 W CA -0.054 57.300 57.345 0.014 0.000 1.235 91 W CB 0.697 30.229 29.460 0.120 0.000 1.158 91 W HN 0.367 nan 8.180 nan 0.000 0.578 92 N N 2.058 120.896 118.700 0.230 0.000 2.572 92 N HA 0.077 4.817 4.740 -0.000 0.000 0.287 92 N C 0.159 175.707 175.510 0.063 0.000 1.136 92 N CA 0.206 53.325 53.050 0.115 0.000 0.900 92 N CB 1.719 40.236 38.487 0.051 0.000 1.484 92 N HN 0.532 nan 8.380 nan 0.000 0.526 93 S N 3.524 119.251 115.700 0.046 0.000 4.136 93 S HA -0.350 4.119 4.470 -0.000 0.000 0.539 93 S C 1.324 175.903 174.600 -0.035 0.000 1.754 93 S CA 2.183 60.373 58.200 -0.016 0.000 4.093 93 S CB -0.957 62.194 63.200 -0.080 0.000 1.066 93 S HN 0.832 nan 8.310 nan 0.000 0.491 94 N N 1.732 120.295 118.700 -0.228 0.000 2.443 94 N HA 0.114 4.853 4.740 -0.000 0.000 0.184 94 N C 0.533 176.051 175.510 0.014 0.000 1.037 94 N CA 1.305 54.222 53.050 -0.220 0.000 0.896 94 N CB -0.183 38.050 38.487 -0.424 0.000 0.959 94 N HN 0.670 nan 8.380 nan 0.000 0.442 95 H N -2.035 117.117 119.070 0.136 0.000 2.855 95 H HA 0.504 5.060 4.556 -0.000 0.000 0.363 95 H C -1.235 173.996 175.328 -0.161 0.000 1.185 95 H CA -1.196 54.864 56.048 0.020 0.000 1.174 95 H CB 1.875 31.611 29.762 -0.042 0.000 1.857 95 H HN -0.149 nan 8.280 nan 0.000 0.565 96 L N 1.597 122.623 121.223 -0.328 0.000 2.341 96 L HA 0.494 4.833 4.340 -0.000 0.000 0.278 96 L C -1.475 175.068 176.870 -0.545 0.000 1.005 96 L CA -0.626 53.716 54.840 -0.829 0.000 0.818 96 L CB 1.643 42.881 42.059 -1.367 0.000 1.259 96 L HN 0.427 nan 8.230 nan 0.000 0.418 97 V N 5.327 124.925 119.914 -0.526 0.000 2.443 97 V HA 0.422 4.542 4.120 -0.000 0.000 0.293 97 V C -0.410 175.454 176.094 -0.384 0.000 1.021 97 V CA -0.542 61.561 62.300 -0.328 0.000 0.848 97 V CB 1.264 32.988 31.823 -0.166 0.000 0.998 97 V HN 0.506 nan 8.190 nan 0.000 0.424 98 F N 2.480 122.310 119.950 -0.200 0.000 2.399 98 F HA 0.621 5.148 4.527 -0.000 0.000 0.342 98 F C 1.338 177.092 175.800 -0.076 0.000 1.106 98 F CA 0.407 58.310 58.000 -0.162 0.000 1.196 98 F CB 1.017 39.889 39.000 -0.213 0.000 1.163 98 F HN 0.602 nan 8.300 nan 0.000 0.547 99 G N 0.786 109.698 108.800 0.187 0.000 2.651 99 G HA2 0.365 4.324 3.960 -0.000 0.000 0.260 99 G HA3 0.365 4.324 3.960 -0.000 0.000 0.260 99 G C 0.996 176.074 174.900 0.297 0.000 1.216 99 G CA -0.274 44.930 45.100 0.173 0.000 0.913 99 G HN 0.909 nan 8.290 nan 0.000 0.535 100 G N -1.479 107.462 108.800 0.234 0.000 2.650 100 G HA2 0.476 4.436 3.960 -0.000 0.000 0.214 100 G HA3 0.476 4.436 3.960 -0.000 0.000 0.214 100 G C 0.956 176.052 174.900 0.327 0.000 1.136 100 G CA 0.937 46.190 45.100 0.254 0.000 0.789 100 G HN 1.974 nan 8.290 nan 0.000 0.536 101 G N -1.738 107.204 108.800 0.237 0.000 2.712 101 G HA2 0.154 4.114 3.960 -0.000 0.000 0.686 101 G HA3 0.154 4.114 3.960 -0.000 0.000 0.686 101 G C -0.610 174.253 174.900 -0.061 0.000 1.181 101 G CA -0.380 44.620 45.100 -0.168 0.000 0.762 101 G HN 0.594 nan 8.290 nan 0.000 0.641 102 T N 2.654 117.172 114.554 -0.061 0.000 2.847 102 T HA 0.473 4.823 4.350 -0.000 0.000 0.291 102 T C 0.277 175.015 174.700 0.063 0.000 0.998 102 T CA -0.715 61.419 62.100 0.056 0.000 0.967 102 T CB 1.203 70.162 68.868 0.152 0.000 0.954 102 T HN 0.630 nan 8.240 nan 0.000 0.441 103 K N 2.505 122.934 120.400 0.049 0.000 2.383 103 K HA 0.282 4.602 4.320 -0.000 0.000 0.286 103 K C -0.479 176.197 176.600 0.126 0.000 1.051 103 K CA -0.655 55.674 56.287 0.071 0.000 0.974 103 K CB 0.598 33.137 32.500 0.065 0.000 0.968 103 K HN 0.269 nan 8.250 nan 0.000 0.475 104 L N 3.594 124.925 121.223 0.179 0.000 2.262 104 L HA 0.175 4.515 4.340 -0.000 0.000 0.288 104 L C -0.311 176.645 176.870 0.143 0.000 1.035 104 L CA 0.067 55.014 54.840 0.178 0.000 0.820 104 L CB 0.970 43.191 42.059 0.271 0.000 1.204 104 L HN 0.565 nan 8.230 nan 0.000 0.424 105 E N 5.249 125.529 120.200 0.133 0.000 2.197 105 E HA 0.296 4.645 4.350 -0.000 0.000 0.281 105 E C -0.996 175.669 176.600 0.109 0.000 0.995 105 E CA -0.807 55.684 56.400 0.153 0.000 0.808 105 E CB 1.012 30.849 29.700 0.228 0.000 1.093 105 E HN 0.492 nan 8.360 nan 0.000 0.394 106 I N 4.532 125.138 120.570 0.059 0.000 2.342 106 I HA 0.176 4.346 4.170 -0.000 0.000 0.291 106 I C 0.614 176.691 176.117 -0.068 0.000 1.010 106 I CA -0.283 61.013 61.300 -0.007 0.000 1.308 106 I CB 0.999 38.971 38.000 -0.047 0.000 1.400 106 I HN 0.534 nan 8.210 nan 0.000 0.488 107 K N 6.570 126.934 120.400 -0.061 0.000 2.258 107 K HA 0.416 4.736 4.320 -0.000 0.000 0.264 107 K C -0.154 176.259 176.600 -0.312 0.000 1.007 107 K CA -0.276 55.932 56.287 -0.132 0.000 0.941 107 K CB 0.991 33.494 32.500 0.005 0.000 0.966 107 K HN 0.742 nan 8.250 nan 0.000 0.480 108 R N -0.679 119.495 120.500 -0.544 0.000 2.781 108 R HA 0.269 4.609 4.340 -0.000 0.000 0.268 108 R C -1.147 175.023 176.300 -0.216 0.000 1.047 108 R CA -0.930 54.939 56.100 -0.385 0.000 0.925 108 R CB 0.096 30.127 30.300 -0.448 0.000 1.246 108 R HN 0.571 nan 8.270 nan 0.000 0.456 109 T N -0.854 113.650 114.554 -0.083 0.000 2.926 109 T HA 0.322 4.672 4.350 -0.000 0.000 0.307 109 T C 0.857 175.637 174.700 0.132 0.000 1.059 109 T CA -0.392 61.728 62.100 0.033 0.000 1.122 109 T CB 0.745 69.628 68.868 0.025 0.000 0.972 109 T HN 0.941 nan 8.240 nan 0.000 0.545 110 V N 0.010 120.046 119.914 0.202 0.000 2.673 110 V HA 0.572 4.692 4.120 -0.000 0.000 0.303 110 V C 0.212 176.454 176.094 0.246 0.000 1.046 110 V CA -0.520 61.957 62.300 0.296 0.000 1.126 110 V CB -0.735 31.222 31.823 0.224 0.000 0.934 110 V HN 1.330 nan 8.190 nan 0.000 0.487 111 A N 4.838 127.849 122.820 0.318 0.000 2.335 111 A HA 0.898 5.218 4.320 -0.000 0.000 0.304 111 A C 0.217 177.923 177.584 0.202 0.000 1.118 111 A CA -0.277 51.890 52.037 0.217 0.000 0.757 111 A CB 1.143 20.252 19.000 0.181 0.000 1.188 111 A HN 2.212 nan 8.150 nan 0.000 0.460 112 A N 4.172 127.065 122.820 0.122 0.000 2.407 112 A HA 0.662 4.982 4.320 -0.000 0.000 0.248 112 A C -2.219 175.351 177.584 -0.022 0.000 1.082 112 A CA -1.146 50.905 52.037 0.022 0.000 0.785 112 A CB -0.343 18.681 19.000 0.039 0.000 1.020 112 A HN 0.609 nan 8.150 nan 0.000 0.489 113 P HA 0.189 nan 4.420 nan 0.000 0.275 113 P C -0.435 176.844 177.300 -0.036 0.000 1.227 113 P CA -0.164 62.922 63.100 -0.022 0.000 0.781 113 P CB 0.903 32.486 31.700 -0.196 0.000 0.906 114 S N 0.955 116.671 115.700 0.026 0.000 2.548 114 S HA 0.299 4.768 4.470 -0.000 0.000 0.277 114 S C 0.212 174.718 174.600 -0.157 0.000 1.315 114 S CA -0.439 57.711 58.200 -0.083 0.000 1.050 114 S CB 0.291 63.530 63.200 0.065 0.000 0.918 114 S HN 0.220 nan 8.310 nan 0.000 0.497 115 V N 4.192 123.847 119.914 -0.432 0.000 2.555 115 V HA 0.635 4.755 4.120 -0.000 0.000 0.302 115 V C -0.962 174.731 176.094 -0.667 0.000 1.038 115 V CA -0.642 61.448 62.300 -0.350 0.000 0.887 115 V CB 1.003 32.679 31.823 -0.245 0.000 0.991 115 V HN 0.773 nan 8.190 nan 0.000 0.434 116 F N 3.841 123.737 119.950 -0.089 0.000 2.578 116 F HA 0.681 5.208 4.527 -0.000 0.000 0.311 116 F C -0.335 175.310 175.800 -0.258 0.000 1.094 116 F CA -0.599 57.269 58.000 -0.220 0.000 0.923 116 F CB 2.050 40.875 39.000 -0.292 0.000 1.230 116 F HN 0.332 nan 8.300 nan 0.000 0.450 117 I N 2.379 122.849 120.570 -0.166 0.000 2.509 117 I HA 0.584 4.754 4.170 -0.000 0.000 0.293 117 I C -1.723 174.215 176.117 -0.300 0.000 1.020 117 I CA -0.682 60.599 61.300 -0.032 0.000 1.088 117 I CB 1.359 39.475 38.000 0.194 0.000 1.267 117 I HN 0.446 nan 8.210 nan 0.000 0.430 118 F N 7.949 128.010 119.950 0.185 0.000 2.477 118 F HA 0.532 5.059 4.527 -0.000 0.000 0.335 118 F C -2.139 173.595 175.800 -0.109 0.000 1.130 118 F CA -2.198 55.810 58.000 0.013 0.000 0.948 118 F CB 1.226 40.236 39.000 0.018 0.000 1.154 118 F HN 0.251 nan 8.300 nan 0.000 0.439 119 P HA 0.171 nan 4.420 nan 0.000 0.274 119 P C -2.601 174.570 177.300 -0.216 0.000 1.237 119 P CA -1.428 61.336 63.100 -0.560 0.000 0.793 119 P CB 0.011 31.053 31.700 -1.096 0.000 0.977 120 P HA 0.003 nan 4.420 nan 0.000 0.269 120 P C 0.100 177.298 177.300 -0.171 0.000 1.209 120 P CA 0.202 63.157 63.100 -0.242 0.000 0.776 120 P CB 0.145 31.580 31.700 -0.443 0.000 0.876 121 S N 0.836 116.460 115.700 -0.127 0.000 2.585 121 S HA 0.075 4.545 4.470 -0.000 0.000 0.273 121 S C 0.889 175.444 174.600 -0.075 0.000 1.339 121 S CA -0.436 57.712 58.200 -0.087 0.000 1.028 121 S CB 0.368 63.523 63.200 -0.075 0.000 0.906 121 S HN 0.352 nan 8.310 nan 0.000 0.528 122 D N 1.309 121.682 120.400 -0.044 0.000 2.221 122 D HA -0.106 4.534 4.640 -0.000 0.000 0.204 122 D C 1.714 177.996 176.300 -0.029 0.000 0.982 122 D CA 1.398 55.383 54.000 -0.024 0.000 0.857 122 D CB -0.140 40.656 40.800 -0.007 0.000 0.934 122 D HN 0.791 nan 8.370 nan 0.000 0.475 123 E N 0.330 120.507 120.200 -0.038 0.000 2.072 123 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 123 E C 2.054 178.628 176.600 -0.044 0.000 0.985 123 E CA 0.549 56.927 56.400 -0.036 0.000 0.801 123 E CB -0.052 29.625 29.700 -0.038 0.000 0.750 123 E HN 0.320 nan 8.360 nan 0.000 0.452 124 Q N 0.827 120.589 119.800 -0.062 0.000 2.079 124 Q HA -0.149 4.191 4.340 -0.000 0.000 0.200 124 Q C 2.254 178.212 176.000 -0.069 0.000 0.974 124 Q CA 0.883 56.642 55.803 -0.073 0.000 0.840 124 Q CB 0.021 28.698 28.738 -0.102 0.000 0.898 124 Q HN 0.269 nan 8.270 nan 0.000 0.430 125 L N 0.619 121.798 121.223 -0.072 0.000 2.079 125 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 125 L C 2.448 179.308 176.870 -0.017 0.000 1.081 125 L CA 1.301 56.113 54.840 -0.047 0.000 0.752 125 L CB -0.348 41.697 42.059 -0.023 0.000 0.896 125 L HN 0.151 nan 8.230 nan 0.000 0.433 126 K N -0.130 120.260 120.400 -0.017 0.000 2.160 126 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 126 K C 2.255 178.848 176.600 -0.011 0.000 1.047 126 K CA 1.787 58.068 56.287 -0.009 0.000 0.930 126 K CB -0.192 32.301 32.500 -0.011 0.000 0.720 126 K HN 0.437 nan 8.250 nan 0.000 0.450 127 S N -1.305 114.383 115.700 -0.020 0.000 2.496 127 S HA 0.070 4.540 4.470 -0.000 0.000 0.224 127 S C 1.405 175.996 174.600 -0.015 0.000 0.996 127 S CA 0.685 58.873 58.200 -0.019 0.000 0.927 127 S CB 0.544 63.728 63.200 -0.026 0.000 0.774 127 S HN 0.445 nan 8.310 nan 0.000 0.524 128 G N 0.504 109.296 108.800 -0.014 0.000 2.211 128 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.201 128 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.201 128 G C 0.205 175.099 174.900 -0.010 0.000 0.997 128 G CA 0.144 45.241 45.100 -0.005 0.000 0.652 128 G HN 1.239 nan 8.290 nan 0.000 0.500 129 T N -2.034 112.501 114.554 -0.033 0.000 2.907 129 T HA 0.918 5.268 4.350 -0.000 0.000 0.290 129 T C -0.399 174.237 174.700 -0.106 0.000 1.066 129 T CA 0.128 62.198 62.100 -0.050 0.000 1.012 129 T CB 2.448 71.288 68.868 -0.047 0.000 1.184 129 T HN 1.840 nan 8.240 nan 0.000 0.522 130 A N 1.037 123.767 122.820 -0.149 0.000 2.375 130 A HA 0.706 5.025 4.320 -0.000 0.000 0.295 130 A C -0.394 177.040 177.584 -0.251 0.000 1.066 130 A CA -0.776 51.081 52.037 -0.300 0.000 0.722 130 A CB 1.392 20.059 19.000 -0.555 0.000 1.206 130 A HN 0.750 nan 8.150 nan 0.000 0.435 131 S N 0.957 116.520 115.700 -0.228 0.000 2.449 131 S HA 0.586 5.056 4.470 -0.000 0.000 0.310 131 S C -0.308 174.197 174.600 -0.159 0.000 1.096 131 S CA -0.480 57.617 58.200 -0.171 0.000 1.095 131 S CB 1.429 64.563 63.200 -0.111 0.000 1.007 131 S HN 0.642 nan 8.310 nan 0.000 0.474 132 V N 4.039 123.862 119.914 -0.152 0.000 2.370 132 V HA 0.465 4.584 4.120 -0.000 0.000 0.283 132 V C -0.220 175.954 176.094 0.132 0.000 1.023 132 V CA -0.654 61.646 62.300 -0.000 0.000 0.857 132 V CB 1.446 33.271 31.823 0.004 0.000 0.985 132 V HN 0.654 nan 8.190 nan 0.000 0.443 133 V N 3.906 124.033 119.914 0.356 0.000 2.483 133 V HA 0.432 4.552 4.120 -0.000 0.000 0.295 133 V C -0.127 176.363 176.094 0.660 0.000 1.035 133 V CA -0.483 62.099 62.300 0.470 0.000 0.896 133 V CB 1.816 33.826 31.823 0.312 0.000 0.986 133 V HN 1.008 nan 8.190 nan 0.000 0.447 134 c N 6.839 125.803 118.600 0.607 0.000 2.345 134 c HA 0.789 5.359 4.570 -0.000 0.000 0.323 134 c C -0.615 173.646 174.090 0.285 0.000 1.276 134 c CA -0.621 55.905 56.329 0.328 0.000 1.543 134 c CB 0.371 42.853 42.510 -0.048 0.000 2.211 134 c HN 0.843 nan 8.230 nan 0.000 0.493 135 L N 6.800 128.208 121.223 0.308 0.000 2.322 135 L HA 0.788 5.128 4.340 -0.000 0.000 0.281 135 L C -1.297 175.731 176.870 0.264 0.000 1.014 135 L CA -0.145 54.890 54.840 0.325 0.000 0.815 135 L CB 1.380 43.704 42.059 0.442 0.000 1.247 135 L HN 0.583 nan 8.230 nan 0.000 0.421 136 L N 5.151 126.508 121.223 0.224 0.000 2.294 136 L HA 0.523 4.862 4.340 -0.000 0.000 0.283 136 L C -0.493 176.612 176.870 0.391 0.000 1.015 136 L CA -0.092 54.861 54.840 0.188 0.000 0.831 136 L CB 1.037 43.080 42.059 -0.027 0.000 1.217 136 L HN 0.654 nan 8.230 nan 0.000 0.420 137 N N 2.734 121.650 118.700 0.359 0.000 2.392 137 N HA 0.385 5.125 4.740 -0.000 0.000 0.283 137 N C -0.685 174.991 175.510 0.278 0.000 1.003 137 N CA -0.442 52.800 53.050 0.320 0.000 0.892 137 N CB 0.724 39.395 38.487 0.308 0.000 1.193 137 N HN 0.533 nan 8.380 nan 0.000 0.487 138 N N 1.599 120.388 118.700 0.150 0.000 2.699 138 N HA -0.216 4.524 4.740 -0.000 0.000 0.257 138 N C -1.453 174.122 175.510 0.109 0.000 1.077 138 N CA 0.492 53.571 53.050 0.048 0.000 0.702 138 N CB -1.400 37.123 38.487 0.061 0.000 0.886 138 N HN 0.423 nan 8.380 nan 0.000 0.549 139 F N -1.133 118.861 119.950 0.074 0.000 2.579 139 F HA 0.844 5.370 4.527 -0.000 0.000 0.324 139 F C -0.542 175.417 175.800 0.266 0.000 1.058 139 F CA -1.344 56.669 58.000 0.021 0.000 0.944 139 F CB 1.251 40.079 39.000 -0.288 0.000 1.245 139 F HN 0.034 nan 8.300 nan 0.000 0.477 140 Y N 2.706 123.227 120.300 0.368 0.000 2.482 140 Y HA 0.534 5.084 4.550 -0.000 0.000 0.334 140 Y C -2.913 173.279 175.900 0.487 0.000 1.091 140 Y CA -2.224 56.121 58.100 0.409 0.000 1.027 140 Y CB 2.555 41.146 38.460 0.218 0.000 1.306 140 Y HN 0.530 nan 8.280 nan 0.000 0.446 141 P HA 0.215 nan 4.420 nan 0.000 0.297 141 P C 0.021 177.304 177.300 -0.029 0.000 1.303 141 P CA -0.002 62.634 63.100 -0.773 0.000 0.753 141 P CB 1.187 32.499 31.700 -0.647 0.000 1.281 142 R N -0.687 119.643 120.500 -0.283 0.000 2.153 142 R HA -0.011 4.329 4.340 -0.000 0.000 0.218 142 R C 0.511 176.842 176.300 0.051 0.000 1.072 142 R CA 0.636 56.584 56.100 -0.253 0.000 0.990 142 R CB -0.082 29.720 30.300 -0.831 0.000 0.889 142 R HN 0.532 nan 8.270 nan 0.000 0.452 143 E N 0.414 120.580 120.200 -0.057 0.000 2.417 143 E HA 0.203 4.553 4.350 -0.000 0.000 0.261 143 E C -0.987 175.601 176.600 -0.020 0.000 1.000 143 E CA 0.155 56.519 56.400 -0.060 0.000 0.919 143 E CB 1.169 30.802 29.700 -0.112 0.000 0.955 143 E HN 0.279 nan 8.360 nan 0.000 0.455 144 A N 3.861 126.656 122.820 -0.041 0.000 2.513 144 A HA 0.358 4.677 4.320 -0.000 0.000 0.296 144 A C -1.000 176.525 177.584 -0.097 0.000 1.052 144 A CA -0.794 51.188 52.037 -0.092 0.000 0.714 144 A CB 1.380 20.201 19.000 -0.298 0.000 1.279 144 A HN 0.468 nan 8.150 nan 0.000 0.397 145 K N 1.381 121.722 120.400 -0.099 0.000 2.182 145 K HA 0.673 4.993 4.320 -0.000 0.000 0.262 145 K C -1.227 175.302 176.600 -0.118 0.000 0.957 145 K CA -0.480 55.756 56.287 -0.085 0.000 0.842 145 K CB 1.834 34.292 32.500 -0.071 0.000 1.099 145 K HN 0.478 nan 8.250 nan 0.000 0.438 146 V N 4.126 123.974 119.914 -0.111 0.000 2.448 146 V HA 0.292 4.412 4.120 -0.000 0.000 0.295 146 V C -0.719 175.279 176.094 -0.161 0.000 1.025 146 V CA -0.806 61.385 62.300 -0.181 0.000 0.859 146 V CB 1.645 33.355 31.823 -0.188 0.000 0.988 146 V HN 0.759 nan 8.190 nan 0.000 0.431 147 Q N 3.259 122.931 119.800 -0.214 0.000 2.330 147 Q HA 0.437 4.777 4.340 -0.000 0.000 0.269 147 Q C -1.570 174.324 176.000 -0.176 0.000 1.022 147 Q CA -0.434 55.301 55.803 -0.115 0.000 0.796 147 Q CB 2.685 31.384 28.738 -0.065 0.000 1.271 147 Q HN 0.720 nan 8.270 nan 0.000 0.450 148 W N 2.420 123.722 121.300 0.004 0.000 2.417 148 W HA 0.417 5.077 4.660 -0.000 0.000 0.317 148 W C 0.010 176.515 176.519 -0.022 0.000 1.121 148 W CA -0.400 56.952 57.345 0.011 0.000 1.208 148 W CB 1.191 30.674 29.460 0.039 0.000 1.253 148 W HN 0.203 nan 8.180 nan 0.000 0.533 149 K N 2.391 122.933 120.400 0.235 0.000 2.427 149 K HA 0.635 4.955 4.320 -0.000 0.000 0.252 149 K C -1.472 175.113 176.600 -0.025 0.000 0.931 149 K CA -1.093 55.231 56.287 0.063 0.000 0.793 149 K CB 2.616 35.110 32.500 -0.009 0.000 1.211 149 K HN 0.132 nan 8.250 nan 0.000 0.426 150 V N 2.531 122.341 119.914 -0.172 0.000 2.407 150 V HA 0.115 4.234 4.120 -0.000 0.000 0.291 150 V C -0.445 175.388 176.094 -0.435 0.000 1.018 150 V CA -0.746 61.290 62.300 -0.440 0.000 0.842 150 V CB 1.320 32.827 31.823 -0.527 0.000 0.996 150 V HN 0.853 nan 8.190 nan 0.000 0.426 151 D N 4.004 124.165 120.400 -0.398 0.000 2.701 151 D HA -0.248 4.392 4.640 -0.000 0.000 0.235 151 D C 1.014 177.219 176.300 -0.158 0.000 1.155 151 D CA 1.445 55.307 54.000 -0.230 0.000 0.649 151 D CB -0.976 39.732 40.800 -0.154 0.000 1.050 151 D HN 0.986 nan 8.370 nan 0.000 0.425 152 N N -2.825 115.789 118.700 -0.145 0.000 2.909 152 N HA -0.259 4.481 4.740 -0.000 0.000 0.242 152 N C 0.033 175.493 175.510 -0.083 0.000 0.975 152 N CA 0.849 53.842 53.050 -0.095 0.000 0.921 152 N CB -0.646 37.797 38.487 -0.072 0.000 1.112 152 N HN 0.444 nan 8.380 nan 0.000 0.581 153 A N 1.067 123.822 122.820 -0.110 0.000 2.289 153 A HA 0.532 4.852 4.320 -0.000 0.000 0.298 153 A C 0.155 177.703 177.584 -0.060 0.000 1.208 153 A CA -0.383 51.602 52.037 -0.087 0.000 0.845 153 A CB 0.881 19.812 19.000 -0.114 0.000 1.125 153 A HN 0.268 nan 8.150 nan 0.000 0.517 154 L N 2.506 123.712 121.223 -0.029 0.000 2.455 154 L HA 0.179 4.519 4.340 -0.000 0.000 0.272 154 L C 0.127 177.007 176.870 0.017 0.000 1.174 154 L CA 0.641 55.483 54.840 0.004 0.000 0.869 154 L CB 0.300 42.361 42.059 0.004 0.000 1.130 154 L HN 0.674 nan 8.230 nan 0.000 0.474 155 Q N 3.208 123.046 119.800 0.063 0.000 2.259 155 Q HA 0.436 4.776 4.340 -0.000 0.000 0.246 155 Q C -0.698 175.345 176.000 0.073 0.000 0.920 155 Q CA -0.192 55.651 55.803 0.066 0.000 0.895 155 Q CB 1.643 30.444 28.738 0.106 0.000 1.220 155 Q HN 0.718 nan 8.270 nan 0.000 0.439 156 S N -0.669 115.058 115.700 0.046 0.000 2.619 156 S HA 0.527 4.997 4.470 -0.000 0.000 0.280 156 S C 0.161 174.780 174.600 0.032 0.000 1.150 156 S CA 0.236 58.461 58.200 0.043 0.000 0.978 156 S CB 0.929 64.146 63.200 0.028 0.000 1.041 156 S HN 0.855 nan 8.310 nan 0.000 0.485 157 G N 3.665 112.488 108.800 0.038 0.000 2.225 157 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.267 157 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.267 157 G C 0.015 174.924 174.900 0.015 0.000 1.024 157 G CA 0.715 45.831 45.100 0.028 0.000 0.784 157 G HN 1.043 nan 8.290 nan 0.000 0.507 158 N N -0.795 117.908 118.700 0.005 0.000 2.451 158 N HA 0.350 5.090 4.740 -0.000 0.000 0.271 158 N C -0.003 175.468 175.510 -0.065 0.000 1.410 158 N CA 0.409 53.444 53.050 -0.026 0.000 0.884 158 N CB 0.216 38.683 38.487 -0.034 0.000 1.332 158 N HN 0.869 nan 8.380 nan 0.000 0.498 159 S N -1.095 114.594 115.700 -0.018 0.000 2.569 159 S HA 0.668 5.138 4.470 -0.000 0.000 0.280 159 S C -0.908 173.729 174.600 0.063 0.000 1.111 159 S CA -0.610 57.585 58.200 -0.007 0.000 0.887 159 S CB 2.614 65.853 63.200 0.064 0.000 1.095 159 S HN 0.151 nan 8.310 nan 0.000 0.476 160 Q N 0.157 120.006 119.800 0.082 0.000 2.484 160 Q HA 0.642 4.982 4.340 -0.000 0.000 0.285 160 Q C -1.512 174.566 176.000 0.130 0.000 1.097 160 Q CA -0.744 55.113 55.803 0.090 0.000 0.802 160 Q CB 2.610 31.381 28.738 0.055 0.000 1.444 160 Q HN 0.832 nan 8.270 nan 0.000 0.429 161 E N 0.168 120.435 120.200 0.112 0.000 2.366 161 E HA 0.596 4.946 4.350 -0.000 0.000 0.278 161 E C -1.914 174.746 176.600 0.100 0.000 0.923 161 E CA -0.338 56.136 56.400 0.124 0.000 0.761 161 E CB 2.309 32.080 29.700 0.118 0.000 1.231 161 E HN 0.367 nan 8.360 nan 0.000 0.443 162 S N 2.040 117.806 115.700 0.110 0.000 2.543 162 S HA 0.516 4.985 4.470 -0.000 0.000 0.271 162 S C -1.994 172.677 174.600 0.118 0.000 1.148 162 S CA -0.603 57.656 58.200 0.098 0.000 0.914 162 S CB 1.720 64.971 63.200 0.085 0.000 1.096 162 S HN 0.333 nan 8.310 nan 0.000 0.471 163 V N 4.488 124.469 119.914 0.112 0.000 2.735 163 V HA 0.841 4.961 4.120 -0.000 0.000 0.310 163 V C 0.230 176.397 176.094 0.122 0.000 1.061 163 V CA -0.012 62.371 62.300 0.140 0.000 0.913 163 V CB 1.966 33.873 31.823 0.141 0.000 1.005 163 V HN 1.133 nan 8.190 nan 0.000 0.428 164 T N 3.068 117.699 114.554 0.128 0.000 2.788 164 T HA 0.473 4.823 4.350 -0.000 0.000 0.287 164 T C 0.117 174.898 174.700 0.136 0.000 1.007 164 T CA -0.530 61.624 62.100 0.089 0.000 1.005 164 T CB 0.728 69.618 68.868 0.037 0.000 1.012 164 T HN 0.786 nan 8.240 nan 0.000 0.530 165 E N 0.504 120.740 120.200 0.060 0.000 2.371 165 E HA 0.073 4.423 4.350 -0.000 0.000 0.257 165 E C 0.111 176.659 176.600 -0.086 0.000 1.134 165 E CA -0.472 55.961 56.400 0.056 0.000 0.919 165 E CB 0.590 30.290 29.700 -0.001 0.000 1.025 165 E HN 0.653 nan 8.360 nan 0.000 0.438 166 Q N 1.867 121.539 119.800 -0.212 0.000 2.263 166 Q HA -0.101 4.238 4.340 -0.000 0.000 0.289 166 Q C -0.225 175.590 176.000 -0.310 0.000 1.061 166 Q CA 0.166 55.620 55.803 -0.582 0.000 0.927 166 Q CB 0.501 28.934 28.738 -0.508 0.000 1.154 166 Q HN 0.366 nan 8.270 nan 0.000 0.378 167 D N 1.854 122.067 120.400 -0.312 0.000 2.425 167 D HA -0.060 4.579 4.640 -0.000 0.000 0.247 167 D C 0.672 176.879 176.300 -0.154 0.000 1.147 167 D CA 0.351 54.239 54.000 -0.187 0.000 0.879 167 D CB 1.024 41.726 40.800 -0.163 0.000 1.179 167 D HN 0.706 nan 8.370 nan 0.000 0.456 168 S N 3.225 118.860 115.700 -0.109 0.000 2.515 168 S HA -0.066 4.403 4.470 -0.000 0.000 0.231 168 S C 1.305 175.861 174.600 -0.073 0.000 0.987 168 S CA 0.622 58.772 58.200 -0.083 0.000 0.936 168 S CB 0.292 63.456 63.200 -0.060 0.000 0.766 168 S HN 0.474 nan 8.310 nan 0.000 0.528 169 K N 1.013 121.366 120.400 -0.079 0.000 2.266 169 K HA 0.094 4.414 4.320 -0.000 0.000 0.209 169 K C 1.294 177.850 176.600 -0.074 0.000 1.065 169 K CA 0.953 57.201 56.287 -0.065 0.000 0.946 169 K CB 0.013 32.481 32.500 -0.052 0.000 1.069 169 K HN 0.456 nan 8.250 nan 0.000 0.472 170 D N -0.557 119.792 120.400 -0.085 0.000 2.339 170 D HA 0.044 4.684 4.640 -0.000 0.000 0.217 170 D C -0.131 176.092 176.300 -0.128 0.000 1.050 170 D CA 0.173 54.121 54.000 -0.088 0.000 0.856 170 D CB 0.474 41.236 40.800 -0.063 0.000 0.922 170 D HN -0.053 nan 8.370 nan 0.000 0.518 171 S N -1.007 114.596 115.700 -0.162 0.000 3.476 171 S HA -0.175 4.295 4.470 -0.000 0.000 0.309 171 S C 0.477 174.925 174.600 -0.253 0.000 1.222 171 S CA 1.011 59.077 58.200 -0.223 0.000 0.922 171 S CB -2.598 60.455 63.200 -0.245 0.000 1.023 171 S HN 0.848 nan 8.310 nan 0.000 0.591 172 T N -1.232 113.179 114.554 -0.238 0.000 2.944 172 T HA 0.761 5.111 4.350 -0.000 0.000 0.284 172 T C -0.301 174.117 174.700 -0.469 0.000 1.010 172 T CA -0.651 61.319 62.100 -0.216 0.000 1.025 172 T CB 1.104 69.908 68.868 -0.106 0.000 1.079 172 T HN 0.163 nan 8.240 nan 0.000 0.516 173 Y N -0.471 119.574 120.300 -0.424 0.000 2.528 173 Y HA 0.663 5.213 4.550 -0.000 0.000 0.335 173 Y C 0.641 176.055 175.900 -0.809 0.000 1.093 173 Y CA -0.813 56.929 58.100 -0.596 0.000 1.134 173 Y CB 2.416 40.441 38.460 -0.725 0.000 1.253 173 Y HN 0.738 nan 8.280 nan 0.000 0.478 174 S N 1.696 117.280 115.700 -0.192 0.000 2.570 174 S HA 0.704 5.174 4.470 -0.000 0.000 0.286 174 S C -1.725 173.039 174.600 0.273 0.000 1.099 174 S CA -0.773 57.474 58.200 0.077 0.000 0.913 174 S CB 1.757 65.010 63.200 0.089 0.000 1.085 174 S HN 0.565 nan 8.310 nan 0.000 0.480 175 L N 1.702 123.184 121.223 0.431 0.000 2.422 175 L HA 0.804 5.144 4.340 -0.000 0.000 0.264 175 L C -0.927 176.083 176.870 0.232 0.000 0.984 175 L CA -0.144 54.892 54.840 0.325 0.000 0.819 175 L CB 2.080 44.353 42.059 0.357 0.000 1.330 175 L HN 0.667 nan 8.230 nan 0.000 0.410 176 S N 2.428 118.241 115.700 0.189 0.000 2.532 176 S HA 0.693 5.163 4.470 -0.000 0.000 0.299 176 S C -1.175 173.544 174.600 0.197 0.000 1.105 176 S CA -0.377 57.935 58.200 0.187 0.000 1.018 176 S CB 1.688 64.977 63.200 0.149 0.000 1.021 176 S HN 0.684 nan 8.310 nan 0.000 0.483 177 S N 2.947 118.805 115.700 0.262 0.000 2.521 177 S HA 0.735 5.204 4.470 -0.000 0.000 0.295 177 S C -1.024 173.842 174.600 0.443 0.000 1.098 177 S CA -0.373 58.037 58.200 0.351 0.000 0.999 177 S CB 1.505 64.952 63.200 0.411 0.000 1.034 177 S HN 0.727 nan 8.310 nan 0.000 0.483 178 T N 4.561 119.283 114.554 0.279 0.000 2.792 178 T HA 0.473 4.823 4.350 -0.000 0.000 0.280 178 T C -0.952 173.656 174.700 -0.152 0.000 0.990 178 T CA -0.382 61.777 62.100 0.098 0.000 0.960 178 T CB 1.073 69.964 68.868 0.037 0.000 0.939 178 T HN 0.540 nan 8.240 nan 0.000 0.439 179 L N 3.972 124.867 121.223 -0.547 0.000 2.272 179 L HA 0.579 4.919 4.340 -0.000 0.000 0.289 179 L C -0.238 176.417 176.870 -0.359 0.000 1.032 179 L CA 0.185 54.593 54.840 -0.720 0.000 0.810 179 L CB 1.080 42.272 42.059 -1.445 0.000 1.205 179 L HN 0.583 nan 8.230 nan 0.000 0.422 180 T N 6.888 121.312 114.554 -0.217 0.000 2.779 180 T HA 0.708 5.057 4.350 -0.000 0.000 0.280 180 T C -0.467 174.186 174.700 -0.078 0.000 0.987 180 T CA -0.374 61.649 62.100 -0.128 0.000 0.966 180 T CB 0.728 69.546 68.868 -0.084 0.000 0.933 180 T HN 0.552 nan 8.240 nan 0.000 0.442 181 L N 0.448 121.644 121.223 -0.044 0.000 2.341 181 L HA 0.827 5.167 4.340 -0.000 0.000 0.254 181 L C 0.300 177.186 176.870 0.028 0.000 1.040 181 L CA -1.463 53.392 54.840 0.024 0.000 0.837 181 L CB 1.521 43.645 42.059 0.110 0.000 1.425 181 L HN 0.563 nan 8.230 nan 0.000 0.414 182 S N -0.941 114.792 115.700 0.056 0.000 2.593 182 S HA 0.185 4.655 4.470 -0.000 0.000 0.269 182 S C 0.774 175.429 174.600 0.093 0.000 1.334 182 S CA -0.370 57.861 58.200 0.050 0.000 1.015 182 S CB 1.386 64.615 63.200 0.048 0.000 0.912 182 S HN 0.851 nan 8.310 nan 0.000 0.541 183 K N 1.159 121.601 120.400 0.070 0.000 2.044 183 K HA -0.192 4.128 4.320 -0.000 0.000 0.210 183 K C 2.269 178.960 176.600 0.152 0.000 1.049 183 K CA 1.508 57.865 56.287 0.117 0.000 0.927 183 K CB -0.937 31.604 32.500 0.068 0.000 0.713 183 K HN 0.802 nan 8.250 nan 0.000 0.443 184 A N 1.520 124.395 122.820 0.092 0.000 1.908 184 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 184 A C 1.694 179.322 177.584 0.072 0.000 1.181 184 A CA 2.192 54.269 52.037 0.067 0.000 0.627 184 A CB -0.600 18.424 19.000 0.040 0.000 0.818 184 A HN 0.414 nan 8.150 nan 0.000 0.445 185 D N -2.091 118.374 120.400 0.108 0.000 2.149 185 D HA -0.103 4.537 4.640 -0.000 0.000 0.201 185 D C 1.629 178.072 176.300 0.238 0.000 0.972 185 D CA 1.203 55.286 54.000 0.139 0.000 0.835 185 D CB -0.411 40.487 40.800 0.164 0.000 0.966 185 D HN 0.592 nan 8.370 nan 0.000 0.476 186 Y N 1.931 122.320 120.300 0.149 0.000 2.274 186 Y HA -0.143 4.407 4.550 -0.000 0.000 0.290 186 Y C 1.758 177.774 175.900 0.194 0.000 1.145 186 Y CA 1.332 59.556 58.100 0.207 0.000 1.203 186 Y CB 0.142 38.641 38.460 0.065 0.000 0.984 186 Y HN -0.078 nan 8.280 nan 0.000 0.533 187 E N 0.022 120.238 120.200 0.027 0.000 2.427 187 E HA -0.109 4.241 4.350 -0.000 0.000 0.196 187 E C 1.532 178.060 176.600 -0.121 0.000 1.028 187 E CA 0.626 56.982 56.400 -0.073 0.000 0.864 187 E CB -0.026 29.679 29.700 0.007 0.000 0.813 187 E HN 0.562 nan 8.360 nan 0.000 0.514 188 K N 0.013 120.301 120.400 -0.186 0.000 2.426 188 K HA 0.042 4.362 4.320 -0.000 0.000 0.193 188 K C 0.375 176.640 176.600 -0.558 0.000 1.028 188 K CA 0.429 56.487 56.287 -0.382 0.000 1.047 188 K CB 0.359 32.547 32.500 -0.520 0.000 0.821 188 K HN 0.086 nan 8.250 nan 0.000 0.513 189 H N -0.699 118.336 119.070 -0.058 0.000 2.747 189 H HA 0.202 4.758 4.556 -0.000 0.000 0.371 189 H C 0.215 175.471 175.328 -0.120 0.000 1.161 189 H CA -0.559 55.408 56.048 -0.135 0.000 1.167 189 H CB 2.256 31.865 29.762 -0.256 0.000 1.732 189 H HN -0.192 nan 8.280 nan 0.000 0.544 190 K N 1.047 121.428 120.400 -0.031 0.000 2.172 190 K HA 0.162 4.482 4.320 -0.000 0.000 0.203 190 K C -0.010 176.548 176.600 -0.069 0.000 1.040 190 K CA 0.456 56.731 56.287 -0.020 0.000 0.974 190 K CB 0.621 33.105 32.500 -0.026 0.000 0.857 190 K HN 0.198 nan 8.250 nan 0.000 0.464 191 V N 2.454 122.222 119.914 -0.243 0.000 2.370 191 V HA 0.228 4.348 4.120 -0.000 0.000 0.279 191 V C -1.163 174.619 176.094 -0.520 0.000 1.029 191 V CA -0.637 61.501 62.300 -0.270 0.000 0.870 191 V CB 0.663 32.379 31.823 -0.180 0.000 0.984 191 V HN 0.113 nan 8.190 nan 0.000 0.451 192 Y N 3.023 123.067 120.300 -0.427 0.000 2.328 192 Y HA 0.743 5.293 4.550 -0.000 0.000 0.333 192 Y C 0.356 176.145 175.900 -0.185 0.000 0.958 192 Y CA -0.452 57.453 58.100 -0.326 0.000 1.167 192 Y CB 1.956 40.091 38.460 -0.540 0.000 1.151 192 Y HN 0.732 nan 8.280 nan 0.000 0.470 193 A N 2.015 124.902 122.820 0.111 0.000 2.386 193 A HA 0.684 5.004 4.320 -0.000 0.000 0.311 193 A C -1.336 176.270 177.584 0.036 0.000 1.068 193 A CA -0.736 51.338 52.037 0.061 0.000 0.743 193 A CB 1.079 20.064 19.000 -0.025 0.000 1.258 193 A HN 0.852 nan 8.150 nan 0.000 0.429 194 c N 2.057 120.552 118.600 -0.175 0.000 2.301 194 c HA 0.721 5.291 4.570 -0.000 0.000 0.323 194 c C -0.244 173.643 174.090 -0.338 0.000 1.265 194 c CA -0.318 55.681 56.329 -0.549 0.000 1.503 194 c CB -0.347 41.764 42.510 -0.665 0.000 2.195 194 c HN 0.925 nan 8.230 nan 0.000 0.477 195 E N 4.333 124.340 120.200 -0.321 0.000 2.171 195 E HA 0.680 5.030 4.350 -0.000 0.000 0.271 195 E C -1.482 174.992 176.600 -0.210 0.000 0.916 195 E CA -0.446 55.831 56.400 -0.206 0.000 0.774 195 E CB 1.658 31.274 29.700 -0.140 0.000 1.128 195 E HN 0.621 nan 8.360 nan 0.000 0.403 196 V N 4.009 123.818 119.914 -0.175 0.000 2.483 196 V HA 0.352 4.472 4.120 -0.000 0.000 0.297 196 V C -0.186 175.837 176.094 -0.119 0.000 1.027 196 V CA -0.708 61.491 62.300 -0.169 0.000 0.855 196 V CB 1.730 33.437 31.823 -0.193 0.000 0.995 196 V HN 0.857 nan 8.190 nan 0.000 0.424 197 T N 1.267 115.761 114.554 -0.100 0.000 2.859 197 T HA 0.725 5.075 4.350 -0.000 0.000 0.281 197 T C -0.764 173.922 174.700 -0.023 0.000 1.005 197 T CA -0.586 61.477 62.100 -0.062 0.000 1.025 197 T CB 1.815 70.645 68.868 -0.063 0.000 0.977 197 T HN 0.802 nan 8.240 nan 0.000 0.458 198 H N 1.155 120.151 119.070 -0.124 0.000 3.064 198 H HA 0.240 4.795 4.556 -0.000 0.000 0.352 198 H C 0.387 175.676 175.328 -0.065 0.000 1.260 198 H CA -0.482 55.494 56.048 -0.120 0.000 1.160 198 H CB 2.428 32.091 29.762 -0.166 0.000 1.879 198 H HN 0.825 nan 8.280 nan 0.000 0.544 199 Q N 2.124 121.609 119.800 -0.526 0.000 2.181 199 Q HA -0.083 4.257 4.340 -0.000 0.000 0.205 199 Q C 1.432 177.408 176.000 -0.040 0.000 0.980 199 Q CA 1.931 57.573 55.803 -0.268 0.000 0.862 199 Q CB -0.206 28.330 28.738 -0.336 0.000 0.905 199 Q HN 0.820 nan 8.270 nan 0.000 0.429 200 G N 0.107 109.021 108.800 0.189 0.000 2.598 200 G HA2 0.042 4.002 3.960 -0.000 0.000 0.215 200 G HA3 0.042 4.002 3.960 -0.000 0.000 0.215 200 G C 0.353 175.338 174.900 0.141 0.000 1.131 200 G CA -0.056 45.188 45.100 0.240 0.000 0.785 200 G HN 0.173 nan 8.290 nan 0.000 0.539 201 L N 1.277 122.570 121.223 0.117 0.000 2.295 201 L HA 0.255 4.595 4.340 -0.000 0.000 0.285 201 L C 1.508 178.387 176.870 0.015 0.000 1.035 201 L CA -0.539 54.327 54.840 0.044 0.000 0.806 201 L CB 2.057 44.129 42.059 0.021 0.000 1.214 201 L HN 0.124 nan 8.230 nan 0.000 0.426 202 S N -0.039 115.664 115.700 0.005 0.000 2.522 202 S HA 0.039 4.509 4.470 -0.000 0.000 0.227 202 S C 0.581 175.172 174.600 -0.014 0.000 0.986 202 S CA 0.227 58.424 58.200 -0.005 0.000 0.929 202 S CB -0.082 63.116 63.200 -0.003 0.000 0.769 202 S HN 0.713 nan 8.310 nan 0.000 0.529 203 S N 0.157 115.846 115.700 -0.019 0.000 2.552 203 S HA 0.625 5.095 4.470 -0.000 0.000 0.272 203 S C -3.563 171.016 174.600 -0.035 0.000 1.150 203 S CA -1.351 56.833 58.200 -0.027 0.000 0.849 203 S CB 0.658 63.842 63.200 -0.027 0.000 1.113 203 S HN 0.016 nan 8.310 nan 0.000 0.458 204 P HA 0.315 nan 4.420 nan 0.000 0.269 204 P C -0.958 176.302 177.300 -0.066 0.000 1.209 204 P CA -0.438 62.628 63.100 -0.058 0.000 0.776 204 P CB 0.431 32.093 31.700 -0.063 0.000 0.876 205 V N 3.384 123.248 119.914 -0.083 0.000 2.439 205 V HA 0.301 4.421 4.120 -0.000 0.000 0.282 205 V C 0.341 176.368 176.094 -0.113 0.000 1.039 205 V CA 0.028 62.270 62.300 -0.095 0.000 0.913 205 V CB 1.460 33.216 31.823 -0.112 0.000 0.983 205 V HN 0.548 nan 8.190 nan 0.000 0.460 206 T N 5.742 120.236 114.554 -0.100 0.000 2.797 206 T HA 0.493 4.842 4.350 -0.000 0.000 0.279 206 T C -0.451 174.192 174.700 -0.094 0.000 0.991 206 T CA -0.797 61.241 62.100 -0.103 0.000 0.979 206 T CB 1.120 69.940 68.868 -0.080 0.000 0.943 206 T HN 0.412 nan 8.240 nan 0.000 0.444 207 K N 2.430 122.771 120.400 -0.099 0.000 2.270 207 K HA 0.740 5.059 4.320 -0.000 0.000 0.255 207 K C -0.392 176.210 176.600 0.003 0.000 0.936 207 K CA -0.672 55.579 56.287 -0.060 0.000 0.809 207 K CB 2.089 34.536 32.500 -0.088 0.000 1.131 207 K HN 0.821 nan 8.250 nan 0.000 0.427 208 S N 1.110 116.841 115.700 0.053 0.000 2.638 208 S HA 0.835 5.305 4.470 -0.000 0.000 0.274 208 S C -0.853 173.871 174.600 0.208 0.000 1.157 208 S CA -0.926 57.326 58.200 0.087 0.000 0.826 208 S CB 1.290 64.489 63.200 -0.002 0.000 1.139 208 S HN 0.496 nan 8.310 nan 0.000 0.474 209 F N -1.065 118.969 119.950 0.141 0.000 2.645 209 F HA 0.757 5.283 4.527 -0.000 0.000 0.310 209 F C -1.482 174.421 175.800 0.172 0.000 1.102 209 F CA -1.087 56.992 58.000 0.132 0.000 0.952 209 F CB 1.009 40.088 39.000 0.132 0.000 1.326 209 F HN 0.458 nan 8.300 nan 0.000 0.456 210 N N 1.943 120.821 118.700 0.297 0.000 2.425 210 N HA 0.263 5.003 4.740 -0.000 0.000 0.268 210 N C -0.765 174.960 175.510 0.357 0.000 0.991 210 N CA -0.627 52.541 53.050 0.196 0.000 0.931 210 N CB 1.810 40.371 38.487 0.123 0.000 1.130 210 N HN 0.701 nan 8.380 nan 0.000 0.493 211 R N 1.077 121.771 120.500 0.323 0.000 2.523 211 R HA 0.036 4.375 4.340 -0.000 0.000 0.281 211 R C 0.703 177.112 176.300 0.183 0.000 0.969 211 R CA 1.159 57.437 56.100 0.297 0.000 1.093 211 R CB -0.173 30.162 30.300 0.058 0.000 0.917 211 R HN 0.848 nan 8.270 nan 0.000 0.408 212 G N 2.945 111.852 108.800 0.179 0.000 2.246 212 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.273 212 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.273 212 G C -0.353 174.609 174.900 0.103 0.000 1.055 212 G CA 0.658 45.826 45.100 0.115 0.000 0.851 212 G HN 0.691 nan 8.290 nan 0.000 0.500 213 E N 0.000 120.278 120.200 0.130 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 213 E CA 0.000 56.463 56.400 0.106 0.000 0.976 213 E CB 0.000 29.765 29.700 0.108 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440