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 2qha_1_B DATA FIRST_RESID 1 DATA SEQUENCE HTVSPVNPNA QQTTKTVMNW LAHLPNRTEN RVLSGAFGGY SHDTFSMAEA DATA SEQUENCE DRIRSATGQS PAIYGcDYAR GWLETANIED SIDVScNSDL MSYWKNGGIP DATA SEQUENCE QISLHLANPA FQSGHFKTPI TNDQYKKILD SSTAEGKRLN AMLSKIADGL DATA SEQUENCE QELENQGVPV LFRPLHEMNG EWFWWGLTSY NQKDNERISL YKQLYKKIYH DATA SEQUENCE YMTDTRGLDH LIWVYSPDAN RDFKTDFYPG ASYVDIVGLD AYFQDAYSIN DATA SEQUENCE GYDQLTALNK PFAFTEVGPQ TANGSFDYSL FINAIKQRYP KTIYFLAWND DATA SEQUENCE EWSPAVNKGA SALYHDSWTL NKGEIWNGDS LTPIVE 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.452 175.328 0.206 0.000 0.993 1 H CA 0.000 56.129 56.048 0.135 0.000 1.023 1 H CB 0.000 29.806 29.762 0.074 0.000 1.292 2 T N 1.909 116.470 114.554 0.012 0.000 2.771 2 T HA 0.504 4.854 4.350 -0.000 0.000 0.281 2 T C -0.108 174.498 174.700 -0.157 0.000 0.982 2 T CA -0.626 61.447 62.100 -0.044 0.000 0.978 2 T CB 1.237 70.115 68.868 0.016 0.000 0.930 2 T HN 0.420 nan 8.240 nan 0.000 0.447 3 V N 3.585 123.407 119.914 -0.153 0.000 2.370 3 V HA 0.431 4.551 4.120 -0.000 0.000 0.279 3 V C 0.207 176.304 176.094 0.005 0.000 1.029 3 V CA -0.552 61.683 62.300 -0.109 0.000 0.870 3 V CB 1.468 33.208 31.823 -0.138 0.000 0.984 3 V HN 0.949 nan 8.190 nan 0.000 0.451 4 S N 6.035 121.749 115.700 0.022 0.000 2.549 4 S HA 0.605 5.075 4.470 -0.000 0.000 0.297 4 S C -2.446 172.200 174.600 0.077 0.000 1.115 4 S CA -1.050 57.181 58.200 0.052 0.000 1.059 4 S CB 1.678 64.903 63.200 0.043 0.000 1.046 4 S HN 0.585 nan 8.310 nan 0.000 0.506 5 P HA -0.003 nan 4.420 nan 0.000 0.266 5 P C 1.158 178.536 177.300 0.131 0.000 1.193 5 P CA -0.309 62.879 63.100 0.147 0.000 0.770 5 P CB 0.294 32.092 31.700 0.163 0.000 0.836 6 V N -0.601 119.405 119.914 0.154 0.000 2.594 6 V HA -0.139 3.981 4.120 -0.000 0.000 0.253 6 V C 0.933 177.106 176.094 0.131 0.000 1.069 6 V CA 1.371 63.721 62.300 0.083 0.000 1.082 6 V CB -1.232 30.589 31.823 -0.003 0.000 0.680 6 V HN 0.488 nan 8.190 nan 0.000 0.469 7 N N 2.702 121.537 118.700 0.225 0.000 2.416 7 N HA 0.176 4.916 4.740 -0.000 0.000 0.265 7 N C -1.079 174.504 175.510 0.121 0.000 1.195 7 N CA -2.084 51.086 53.050 0.200 0.000 0.943 7 N CB 1.161 39.773 38.487 0.210 0.000 1.115 7 N HN 0.256 nan 8.380 nan 0.000 0.481 8 P HA -0.042 nan 4.420 nan 0.000 0.226 8 P C -0.314 177.018 177.300 0.054 0.000 1.153 8 P CA 1.019 64.155 63.100 0.060 0.000 0.777 8 P CB 0.264 31.990 31.700 0.044 0.000 0.794 9 N N -0.304 118.430 118.700 0.056 0.000 2.268 9 N HA 0.232 4.971 4.740 -0.000 0.000 0.204 9 N C 0.386 175.924 175.510 0.047 0.000 1.124 9 N CA -0.331 52.744 53.050 0.041 0.000 0.838 9 N CB 0.033 38.535 38.487 0.026 0.000 0.994 9 N HN 0.077 nan 8.380 nan 0.000 0.489 10 A N 0.869 123.730 122.820 0.068 0.000 2.531 10 A HA -0.028 4.292 4.320 -0.000 0.000 0.236 10 A C 0.499 178.116 177.584 0.055 0.000 1.062 10 A CA 0.059 52.141 52.037 0.075 0.000 0.760 10 A CB 0.225 19.284 19.000 0.098 0.000 0.995 10 A HN 0.327 nan 8.150 nan 0.000 0.501 11 Q N 0.392 120.221 119.800 0.048 0.000 2.386 11 Q HA -0.034 4.306 4.340 -0.000 0.000 0.282 11 Q C 0.886 176.915 176.000 0.048 0.000 1.050 11 Q CA 0.085 55.909 55.803 0.036 0.000 0.918 11 Q CB 0.420 29.171 28.738 0.021 0.000 1.266 11 Q HN 0.854 nan 8.270 nan 0.000 0.423 12 Q N 1.317 121.147 119.800 0.050 0.000 2.135 12 Q HA -0.158 4.181 4.340 -0.000 0.000 0.204 12 Q C 1.519 177.567 176.000 0.080 0.000 0.981 12 Q CA 2.312 58.152 55.803 0.062 0.000 0.856 12 Q CB -0.127 28.646 28.738 0.059 0.000 0.902 12 Q HN 0.804 nan 8.270 nan 0.000 0.425 13 T N -0.444 114.164 114.554 0.090 0.000 2.720 13 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 13 T C 1.664 176.420 174.700 0.093 0.000 1.037 13 T CA 1.837 64.016 62.100 0.133 0.000 1.144 13 T CB -0.555 68.408 68.868 0.157 0.000 0.864 13 T HN 0.407 nan 8.240 nan 0.000 0.444 14 T N 1.827 116.408 114.554 0.045 0.000 2.777 14 T HA -0.047 4.303 4.350 -0.000 0.000 0.266 14 T C 2.035 176.781 174.700 0.078 0.000 1.040 14 T CA 1.019 63.141 62.100 0.037 0.000 1.141 14 T CB -0.144 68.741 68.868 0.029 0.000 0.868 14 T HN 0.438 nan 8.240 nan 0.000 0.444 15 K N 0.584 121.032 120.400 0.081 0.000 2.032 15 K HA -0.085 4.235 4.320 -0.000 0.000 0.209 15 K C 2.587 179.244 176.600 0.095 0.000 1.048 15 K CA 1.564 57.904 56.287 0.087 0.000 0.927 15 K CB -0.392 32.152 32.500 0.073 0.000 0.712 15 K HN 0.222 nan 8.250 nan 0.000 0.441 16 T N 1.046 115.654 114.554 0.090 0.000 2.777 16 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 16 T C 2.031 176.796 174.700 0.109 0.000 1.040 16 T CA 1.088 63.239 62.100 0.085 0.000 1.141 16 T CB -0.138 68.771 68.868 0.068 0.000 0.868 16 T HN -0.053 nan 8.240 nan 0.000 0.444 17 V N 1.425 121.403 119.914 0.106 0.000 2.343 17 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 17 V C 2.449 178.688 176.094 0.242 0.000 1.051 17 V CA 1.791 64.174 62.300 0.139 0.000 1.036 17 V CB -0.574 31.328 31.823 0.132 0.000 0.654 17 V HN 0.400 nan 8.190 nan 0.000 0.451 18 M N 0.849 120.560 119.600 0.186 0.000 2.086 18 M HA -0.189 4.291 4.480 -0.000 0.000 0.261 18 M C 1.998 178.420 176.300 0.203 0.000 1.067 18 M CA 1.949 57.363 55.300 0.191 0.000 1.116 18 M CB -1.119 31.573 32.600 0.154 0.000 1.348 18 M HN 0.423 nan 8.290 nan 0.000 0.407 19 N N -1.059 117.754 118.700 0.188 0.000 2.104 19 N HA -0.256 4.483 4.740 -0.000 0.000 0.190 19 N C 1.902 177.601 175.510 0.315 0.000 1.024 19 N CA 1.927 55.102 53.050 0.208 0.000 0.853 19 N CB -0.520 38.048 38.487 0.136 0.000 1.008 19 N HN 0.643 nan 8.380 nan 0.000 0.424 20 W N 1.828 123.168 121.300 0.067 0.000 2.355 20 W HA -0.068 4.592 4.660 -0.000 0.000 0.309 20 W C 2.190 178.767 176.519 0.096 0.000 1.206 20 W CA 1.081 58.448 57.345 0.036 0.000 1.284 20 W CB -0.467 28.961 29.460 -0.053 0.000 1.145 20 W HN 0.019 nan 8.180 nan 0.000 0.502 21 L N 0.617 122.033 121.223 0.322 0.000 2.012 21 L HA -0.240 4.099 4.340 -0.000 0.000 0.210 21 L C 2.724 179.614 176.870 0.033 0.000 1.073 21 L CA 1.590 56.511 54.840 0.136 0.000 0.748 21 L CB -1.427 40.794 42.059 0.271 0.000 0.891 21 L HN 0.120 nan 8.230 nan 0.000 0.431 22 A N -0.886 121.990 122.820 0.094 0.000 2.019 22 A HA -0.230 4.089 4.320 -0.000 0.000 0.219 22 A C 1.770 179.310 177.584 -0.074 0.000 1.164 22 A CA 1.586 53.636 52.037 0.022 0.000 0.644 22 A CB -0.768 18.229 19.000 -0.005 0.000 0.805 22 A HN 0.495 nan 8.150 nan 0.000 0.449 23 H N -0.942 118.081 119.070 -0.078 0.000 2.539 23 H HA 0.300 4.856 4.556 -0.000 0.000 0.269 23 H C 1.617 176.826 175.328 -0.199 0.000 0.980 23 H CA 0.173 56.166 56.048 -0.091 0.000 1.152 23 H CB -0.026 29.682 29.762 -0.089 0.000 1.407 23 H HN 0.382 nan 8.280 nan 0.000 0.564 24 L N 0.612 121.721 121.223 -0.190 0.000 2.042 24 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 24 L C -0.545 176.206 176.870 -0.199 0.000 1.076 24 L CA 1.163 55.837 54.840 -0.276 0.000 0.749 24 L CB -1.096 40.780 42.059 -0.304 0.000 0.893 24 L HN 0.243 nan 8.230 nan 0.000 0.432 25 P HA -0.079 nan 4.420 nan 0.000 0.231 25 P C 0.714 177.931 177.300 -0.138 0.000 1.158 25 P CA 0.913 63.935 63.100 -0.130 0.000 0.763 25 P CB -0.087 31.592 31.700 -0.036 0.000 0.805 26 N N -0.619 118.016 118.700 -0.110 0.000 2.457 26 N HA -0.018 4.722 4.740 -0.000 0.000 0.180 26 N C 0.819 176.263 175.510 -0.110 0.000 1.050 26 N CA 0.544 53.545 53.050 -0.081 0.000 0.906 26 N CB -0.141 38.333 38.487 -0.022 0.000 0.968 26 N HN 0.274 nan 8.380 nan 0.000 0.445 27 R N -0.135 120.263 120.500 -0.171 0.000 2.649 27 R HA 0.157 4.496 4.340 -0.000 0.000 0.270 27 R C 1.381 177.525 176.300 -0.261 0.000 1.105 27 R CA 0.339 56.323 56.100 -0.194 0.000 1.193 27 R CB 0.306 30.471 30.300 -0.224 0.000 1.120 27 R HN 0.138 nan 8.270 nan 0.000 0.561 28 T N -3.131 111.295 114.554 -0.213 0.000 3.023 28 T HA 0.097 4.447 4.350 -0.000 0.000 0.253 28 T C 0.156 174.697 174.700 -0.266 0.000 1.038 28 T CA -0.239 61.740 62.100 -0.202 0.000 0.962 28 T CB -0.064 68.776 68.868 -0.048 0.000 1.018 28 T HN 0.745 nan 8.240 nan 0.000 0.521 29 E N 0.146 120.173 120.200 -0.289 0.000 2.447 29 E HA 0.375 4.725 4.350 -0.000 0.000 0.279 29 E C -1.349 175.145 176.600 -0.176 0.000 1.053 29 E CA -1.210 55.074 56.400 -0.193 0.000 0.840 29 E CB 0.177 29.884 29.700 0.011 0.000 1.409 29 E HN -0.129 nan 8.360 nan 0.000 0.461 30 N N 0.838 119.514 118.700 -0.041 0.000 2.686 30 N HA -0.231 4.509 4.740 -0.000 0.000 0.261 30 N C -0.096 175.364 175.510 -0.083 0.000 1.001 30 N CA 1.520 54.572 53.050 0.003 0.000 0.764 30 N CB -1.069 37.440 38.487 0.037 0.000 0.898 30 N HN 0.709 nan 8.380 nan 0.000 0.544 31 R N -2.555 117.876 120.500 -0.115 0.000 2.541 31 R HA 0.302 4.642 4.340 -0.000 0.000 0.332 31 R C -0.475 175.811 176.300 -0.023 0.000 0.951 31 R CA -0.180 55.808 56.100 -0.187 0.000 1.136 31 R CB 0.667 30.714 30.300 -0.422 0.000 1.449 31 R HN -0.000 nan 8.270 nan 0.000 0.531 32 V N 2.521 122.509 119.914 0.123 0.000 2.447 32 V HA 0.309 4.429 4.120 -0.000 0.000 0.292 32 V C -0.666 175.543 176.094 0.192 0.000 1.021 32 V CA -0.921 61.522 62.300 0.238 0.000 0.850 32 V CB 1.709 33.772 31.823 0.401 0.000 1.005 32 V HN 0.065 nan 8.190 nan 0.000 0.426 33 L N 4.596 125.920 121.223 0.169 0.000 2.410 33 L HA 0.327 4.667 4.340 -0.000 0.000 0.273 33 L C 1.081 177.832 176.870 -0.198 0.000 1.152 33 L CA 0.919 55.806 54.840 0.077 0.000 0.855 33 L CB 1.203 43.343 42.059 0.135 0.000 1.129 33 L HN 0.889 nan 8.230 nan 0.000 0.463 34 S N 1.372 116.861 115.700 -0.353 0.000 2.593 34 S HA 0.809 5.279 4.470 -0.000 0.000 0.269 34 S C 0.122 174.415 174.600 -0.512 0.000 1.334 34 S CA -0.182 57.474 58.200 -0.908 0.000 1.015 34 S CB 1.393 64.249 63.200 -0.574 0.000 0.912 34 S HN 0.900 nan 8.310 nan 0.000 0.541 35 G N -0.714 107.775 108.800 -0.519 0.000 2.720 35 G HA2 0.714 4.673 3.960 -0.000 0.000 0.295 35 G HA3 0.714 4.673 3.960 -0.000 0.000 0.295 35 G C -1.453 173.551 174.900 0.173 0.000 1.437 35 G CA -0.435 44.633 45.100 -0.053 0.000 0.886 35 G HN 1.263 nan 8.290 nan 0.000 0.509 36 A N 0.535 123.471 122.820 0.193 0.000 2.455 36 A HA 0.701 5.021 4.320 -0.000 0.000 0.300 36 A C -1.391 176.174 177.584 -0.032 0.000 1.040 36 A CA -0.679 51.468 52.037 0.183 0.000 0.697 36 A CB 1.575 20.733 19.000 0.263 0.000 1.265 36 A HN 1.393 nan 8.150 nan 0.000 0.407 37 F N 2.554 122.306 119.950 -0.329 0.000 2.495 37 F HA 0.492 5.019 4.527 -0.000 0.000 0.365 37 F C 1.186 176.535 175.800 -0.752 0.000 1.090 37 F CA 0.607 58.176 58.000 -0.717 0.000 1.235 37 F CB 1.319 39.496 39.000 -1.371 0.000 1.119 37 F HN 0.555 nan 8.300 nan 0.000 0.562 38 G N 2.798 110.682 108.800 -1.527 0.000 2.796 38 G HA2 0.451 4.411 3.960 -0.000 0.000 0.210 38 G HA3 0.451 4.411 3.960 -0.000 0.000 0.210 38 G C 0.449 174.577 174.900 -1.287 0.000 1.146 38 G CA 0.355 44.563 45.100 -1.486 0.000 0.779 38 G HN 1.350 nan 8.290 nan 0.000 0.535 39 G N -1.355 106.296 108.800 -1.915 0.000 2.354 39 G HA2 0.085 4.044 3.960 -0.000 0.000 0.582 39 G HA3 0.085 4.044 3.960 -0.000 0.000 0.582 39 G C -1.307 173.212 174.900 -0.634 0.000 1.316 39 G CA -1.131 43.233 45.100 -1.226 0.000 0.995 39 G HN 0.162 nan 8.290 nan 0.000 0.573 40 Y N 0.653 121.013 120.300 0.100 0.000 2.327 40 Y HA 0.607 5.157 4.550 -0.000 0.000 0.336 40 Y C 1.298 177.339 175.900 0.236 0.000 1.035 40 Y CA 0.299 58.567 58.100 0.279 0.000 1.165 40 Y CB 1.803 40.517 38.460 0.423 0.000 1.181 40 Y HN 0.589 nan 8.280 nan 0.000 0.494 41 S N 2.653 118.540 115.700 0.311 0.000 2.546 41 S HA -0.070 4.399 4.470 -0.000 0.000 0.290 41 S C 0.227 174.998 174.600 0.285 0.000 1.290 41 S CA 0.256 58.586 58.200 0.217 0.000 1.069 41 S CB -0.411 62.870 63.200 0.135 0.000 0.846 41 S HN 0.880 nan 8.310 nan 0.000 0.495 42 H N 1.716 120.874 119.070 0.146 0.000 2.692 42 H HA -0.174 4.381 4.556 -0.000 0.000 0.316 42 H C -0.051 175.362 175.328 0.142 0.000 1.176 42 H CA 1.507 57.624 56.048 0.115 0.000 1.142 42 H CB -0.927 28.870 29.762 0.058 0.000 1.475 42 H HN 0.782 nan 8.280 nan 0.000 0.423 43 D N -2.810 117.670 120.400 0.133 0.000 2.474 43 D HA 0.022 4.661 4.640 -0.000 0.000 0.108 43 D C 1.603 177.989 176.300 0.144 0.000 1.491 43 D CA 1.612 55.703 54.000 0.152 0.000 1.401 43 D CB -0.333 40.656 40.800 0.314 0.000 2.273 43 D HN 0.273 nan 8.370 nan 0.000 0.229 44 T N -1.733 112.952 114.554 0.219 0.000 2.975 44 T HA 0.284 4.634 4.350 -0.000 0.000 0.257 44 T C 0.635 175.346 174.700 0.017 0.000 1.003 44 T CA -0.405 61.767 62.100 0.120 0.000 0.932 44 T CB -0.189 68.780 68.868 0.169 0.000 1.087 44 T HN 0.094 nan 8.240 nan 0.000 0.512 45 F N 4.294 124.211 119.950 -0.054 0.000 2.578 45 F HA 0.447 4.974 4.527 -0.000 0.000 0.376 45 F C 0.516 176.276 175.800 -0.066 0.000 1.085 45 F CA 0.544 58.455 58.000 -0.148 0.000 1.260 45 F CB 0.435 39.360 39.000 -0.125 0.000 1.095 45 F HN 0.457 nan 8.300 nan 0.000 0.573 46 S N 5.510 120.634 115.700 -0.959 0.000 2.683 46 S HA 0.312 4.782 4.470 -0.000 0.000 0.269 46 S C -0.234 173.995 174.600 -0.617 0.000 1.165 46 S CA -0.997 56.865 58.200 -0.564 0.000 0.840 46 S CB 0.939 64.008 63.200 -0.217 0.000 1.169 46 S HN 0.494 nan 8.310 nan 0.000 0.490 47 M N 1.097 120.543 119.600 -0.257 0.000 2.561 47 M HA 0.319 4.798 4.480 -0.000 0.000 0.238 47 M C 2.011 178.226 176.300 -0.141 0.000 1.131 47 M CA 0.813 56.005 55.300 -0.180 0.000 1.046 47 M CB -1.749 30.784 32.600 -0.113 0.000 1.532 47 M HN 0.868 nan 8.290 nan 0.000 0.497 48 A N 0.520 123.258 122.820 -0.136 0.000 1.940 48 A HA -0.194 4.125 4.320 -0.000 0.000 0.219 48 A C 2.205 179.749 177.584 -0.067 0.000 1.176 48 A CA 2.098 54.080 52.037 -0.093 0.000 0.631 48 A CB -0.445 18.502 19.000 -0.089 0.000 0.814 48 A HN 0.429 nan 8.150 nan 0.000 0.446 49 E N 0.233 120.404 120.200 -0.049 0.000 2.047 49 E HA -0.020 4.330 4.350 -0.000 0.000 0.191 49 E C 2.027 178.644 176.600 0.028 0.000 0.987 49 E CA 1.595 57.998 56.400 0.005 0.000 0.799 49 E CB -0.518 29.176 29.700 -0.011 0.000 0.752 49 E HN 0.439 nan 8.360 nan 0.000 0.449 50 A N 0.889 123.704 122.820 -0.008 0.000 1.908 50 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 50 A C 1.921 179.436 177.584 -0.114 0.000 1.181 50 A CA 2.027 53.965 52.037 -0.164 0.000 0.627 50 A CB -0.827 17.830 19.000 -0.571 0.000 0.818 50 A HN 0.313 nan 8.150 nan 0.000 0.445 51 D N -0.931 119.404 120.400 -0.108 0.000 2.117 51 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 51 D C 2.065 178.325 176.300 -0.068 0.000 0.987 51 D CA 1.295 55.246 54.000 -0.082 0.000 0.829 51 D CB -0.329 40.428 40.800 -0.071 0.000 0.961 51 D HN 0.490 nan 8.370 nan 0.000 0.460 52 R N 0.313 120.779 120.500 -0.058 0.000 2.083 52 R HA -0.113 4.227 4.340 -0.000 0.000 0.237 52 R C 2.217 178.475 176.300 -0.071 0.000 1.137 52 R CA 0.969 57.041 56.100 -0.047 0.000 0.951 52 R CB -0.128 30.155 30.300 -0.028 0.000 0.851 52 R HN 0.094 nan 8.270 nan 0.000 0.434 53 I N 0.407 120.917 120.570 -0.101 0.000 2.252 53 I HA -0.239 3.930 4.170 -0.000 0.000 0.245 53 I C 2.493 178.469 176.117 -0.234 0.000 1.102 53 I CA 1.357 62.532 61.300 -0.209 0.000 1.385 53 I CB -0.942 36.905 38.000 -0.255 0.000 1.064 53 I HN 0.309 nan 8.210 nan 0.000 0.414 54 R N 0.716 121.123 120.500 -0.155 0.000 2.075 54 R HA -0.115 4.224 4.340 -0.000 0.000 0.232 54 R C 2.491 178.748 176.300 -0.071 0.000 1.126 54 R CA 1.666 57.698 56.100 -0.113 0.000 0.963 54 R CB 0.055 30.308 30.300 -0.079 0.000 0.858 54 R HN 0.200 nan 8.270 nan 0.000 0.435 55 S N 0.319 115.984 115.700 -0.060 0.000 2.370 55 S HA -0.156 4.314 4.470 -0.000 0.000 0.226 55 S C 1.915 176.501 174.600 -0.023 0.000 1.033 55 S CA 1.298 59.477 58.200 -0.034 0.000 1.011 55 S CB -0.164 63.018 63.200 -0.030 0.000 0.852 55 S HN 0.567 nan 8.310 nan 0.000 0.457 56 A N 0.908 123.703 122.820 -0.041 0.000 1.929 56 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 56 A C 2.258 179.848 177.584 0.009 0.000 1.176 56 A CA 1.855 53.881 52.037 -0.019 0.000 0.628 56 A CB -0.556 18.425 19.000 -0.033 0.000 0.816 56 A HN 0.613 nan 8.150 nan 0.000 0.444 57 T N -6.705 107.833 114.554 -0.027 0.000 2.975 57 T HA 0.430 4.780 4.350 -0.000 0.000 0.261 57 T C 1.384 176.170 174.700 0.144 0.000 0.984 57 T CA 1.076 63.212 62.100 0.060 0.000 0.911 57 T CB 0.383 69.163 68.868 -0.146 0.000 1.127 57 T HN 1.705 nan 8.240 nan 0.000 0.514 58 G N 1.301 110.129 108.800 0.047 0.000 2.184 58 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.264 58 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.264 58 G C -0.135 174.786 174.900 0.035 0.000 0.975 58 G CA 0.345 45.484 45.100 0.064 0.000 0.642 58 G HN 0.712 nan 8.290 nan 0.000 0.536 59 Q N -0.240 119.539 119.800 -0.035 0.000 2.433 59 Q HA 0.727 5.067 4.340 -0.000 0.000 0.279 59 Q C -0.561 175.402 176.000 -0.062 0.000 1.105 59 Q CA -0.452 55.344 55.803 -0.011 0.000 0.815 59 Q CB 2.039 30.808 28.738 0.051 0.000 1.403 59 Q HN 0.215 nan 8.270 nan 0.000 0.435 60 S N 1.986 117.706 115.700 0.032 0.000 2.537 60 S HA 0.614 5.084 4.470 -0.000 0.000 0.301 60 S C -2.467 172.282 174.600 0.248 0.000 1.092 60 S CA -1.270 56.967 58.200 0.060 0.000 1.048 60 S CB 1.453 64.660 63.200 0.012 0.000 1.053 60 S HN 0.354 nan 8.310 nan 0.000 0.501 61 P HA 0.132 nan 4.420 nan 0.000 0.268 61 P C 0.179 177.683 177.300 0.340 0.000 1.204 61 P CA -0.039 63.301 63.100 0.401 0.000 0.768 61 P CB 0.531 32.448 31.700 0.361 0.000 0.842 62 A N 4.586 127.538 122.820 0.220 0.000 1.933 62 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 62 A C 1.166 178.923 177.584 0.288 0.000 1.175 62 A CA 1.174 53.341 52.037 0.217 0.000 0.628 62 A CB -0.687 18.397 19.000 0.139 0.000 0.814 62 A HN 0.574 nan 8.150 nan 0.000 0.444 63 I N -1.547 119.126 120.570 0.172 0.000 2.404 63 I HA 0.388 4.558 4.170 -0.000 0.000 0.293 63 I C -1.004 175.169 176.117 0.093 0.000 0.992 63 I CA -0.693 60.662 61.300 0.092 0.000 1.149 63 I CB 1.655 39.576 38.000 -0.131 0.000 1.315 63 I HN 0.203 nan 8.210 nan 0.000 0.446 64 Y N 4.160 124.305 120.300 -0.257 0.000 2.350 64 Y HA 0.694 5.244 4.550 -0.000 0.000 0.338 64 Y C 0.206 175.986 175.900 -0.200 0.000 0.961 64 Y CA -1.050 56.807 58.100 -0.405 0.000 1.100 64 Y CB 2.046 39.873 38.460 -1.057 0.000 1.179 64 Y HN 0.546 nan 8.280 nan 0.000 0.454 65 G N 2.950 111.494 108.800 -0.426 0.000 2.371 65 G HA2 0.508 4.467 3.960 -0.000 0.000 0.326 65 G HA3 0.508 4.467 3.960 -0.000 0.000 0.326 65 G C -1.430 173.291 174.900 -0.298 0.000 1.127 65 G CA -0.479 44.485 45.100 -0.226 0.000 0.885 65 G HN 0.833 nan 8.290 nan 0.000 0.477 66 c N 1.833 120.334 118.600 -0.165 0.000 2.634 66 c HA 0.752 5.322 4.570 -0.000 0.000 0.313 66 c C -1.212 172.865 174.090 -0.023 0.000 1.198 66 c CA -0.833 55.375 56.329 -0.201 0.000 1.605 66 c CB 1.803 44.008 42.510 -0.509 0.000 2.196 66 c HN 0.718 nan 8.230 nan 0.000 0.486 67 D N 2.617 123.088 120.400 0.117 0.000 2.492 67 D HA 0.293 4.933 4.640 -0.000 0.000 0.248 67 D C -0.113 176.377 176.300 0.318 0.000 1.101 67 D CA -0.191 53.950 54.000 0.234 0.000 0.840 67 D CB 0.992 42.030 40.800 0.396 0.000 1.209 67 D HN 0.655 nan 8.370 nan 0.000 0.524 68 Y N 1.411 121.800 120.300 0.149 0.000 2.439 68 Y HA 0.172 4.722 4.550 -0.000 0.000 0.292 68 Y C 1.096 177.058 175.900 0.104 0.000 1.130 68 Y CA -0.011 58.144 58.100 0.091 0.000 1.254 68 Y CB -0.077 38.420 38.460 0.061 0.000 1.000 68 Y HN 0.375 nan 8.280 nan 0.000 0.554 69 A N 0.500 123.511 122.820 0.319 0.000 2.287 69 A HA 0.622 4.942 4.320 -0.000 0.000 0.317 69 A C 0.049 177.593 177.584 -0.067 0.000 1.220 69 A CA -0.770 51.356 52.037 0.149 0.000 0.835 69 A CB 0.452 19.573 19.000 0.202 0.000 1.180 69 A HN 0.267 nan 8.150 nan 0.000 0.500 70 R N 2.632 122.871 120.500 -0.436 0.000 3.256 70 R HA 0.236 4.576 4.340 -0.000 0.000 0.263 70 R C 1.223 176.682 176.300 -1.403 0.000 1.388 70 R CA 0.144 55.404 56.100 -1.400 0.000 1.580 70 R CB 0.753 30.416 30.300 -1.063 0.000 1.255 70 R HN 0.839 nan 8.270 nan 0.000 0.640 71 G N 0.557 108.784 108.800 -0.955 0.000 2.679 71 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.212 71 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.212 71 G C 0.836 175.521 174.900 -0.358 0.000 1.137 71 G CA -0.153 44.710 45.100 -0.395 0.000 0.787 71 G HN 0.723 nan 8.290 nan 0.000 0.534 72 W N -0.119 120.874 121.300 -0.512 0.000 2.770 72 W HA 0.484 5.144 4.660 -0.000 0.000 0.256 72 W C 0.402 176.871 176.519 -0.083 0.000 1.291 72 W CA -0.684 56.534 57.345 -0.212 0.000 1.396 72 W CB -0.237 29.075 29.460 -0.247 0.000 1.114 72 W HN -0.184 nan 8.180 nan 0.000 0.637 73 L N 2.638 123.609 121.223 -0.420 0.000 2.331 73 L HA 0.202 4.542 4.340 -0.000 0.000 0.278 73 L C 0.577 177.389 176.870 -0.096 0.000 1.106 73 L CA -0.214 54.506 54.840 -0.199 0.000 0.824 73 L CB 0.636 42.516 42.059 -0.299 0.000 1.142 73 L HN 0.000 nan 8.230 nan 0.000 0.443 74 E N 2.320 122.505 120.200 -0.026 0.000 2.259 74 E HA 0.320 4.670 4.350 -0.000 0.000 0.281 74 E C -0.432 176.171 176.600 0.004 0.000 1.027 74 E CA -0.259 56.146 56.400 0.008 0.000 0.838 74 E CB 1.425 31.144 29.700 0.033 0.000 1.066 74 E HN 0.622 nan 8.360 nan 0.000 0.401 75 T N -1.547 113.012 114.554 0.009 0.000 2.896 75 T HA 0.509 4.859 4.350 -0.000 0.000 0.297 75 T C 0.850 175.556 174.700 0.011 0.000 1.108 75 T CA -0.446 61.654 62.100 -0.001 0.000 1.004 75 T CB 1.690 70.543 68.868 -0.025 0.000 1.159 75 T HN 0.326 nan 8.240 nan 0.000 0.499 76 A N 1.909 124.732 122.820 0.005 0.000 1.883 76 A HA 0.050 4.370 4.320 -0.000 0.000 0.217 76 A C 0.732 178.318 177.584 0.003 0.000 1.186 76 A CA 1.187 53.228 52.037 0.006 0.000 0.624 76 A CB -1.050 17.951 19.000 0.002 0.000 0.822 76 A HN 0.891 nan 8.150 nan 0.000 0.444 77 N N -1.980 116.717 118.700 -0.005 0.000 2.284 77 N HA 0.489 5.229 4.740 -0.000 0.000 0.300 77 N C 0.393 175.896 175.510 -0.012 0.000 1.047 77 N CA -0.411 52.633 53.050 -0.009 0.000 0.821 77 N CB 1.977 40.454 38.487 -0.016 0.000 1.337 77 N HN 0.203 nan 8.380 nan 0.000 0.482 78 I N 1.551 122.116 120.570 -0.008 0.000 2.335 78 I HA -0.254 3.916 4.170 -0.000 0.000 0.251 78 I C 2.084 178.191 176.117 -0.017 0.000 1.129 78 I CA 1.482 62.778 61.300 -0.007 0.000 1.402 78 I CB 0.162 38.161 38.000 -0.002 0.000 1.069 78 I HN 0.681 nan 8.210 nan 0.000 0.424 79 E N 0.029 120.215 120.200 -0.022 0.000 2.418 79 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 79 E C 1.067 177.642 176.600 -0.042 0.000 1.026 79 E CA 0.944 57.328 56.400 -0.027 0.000 0.862 79 E CB -0.553 29.129 29.700 -0.029 0.000 0.799 79 E HN 0.517 nan 8.360 nan 0.000 0.518 80 D N 1.869 122.242 120.400 -0.044 0.000 2.263 80 D HA -0.130 4.510 4.640 -0.000 0.000 0.208 80 D C 1.955 178.213 176.300 -0.070 0.000 0.971 80 D CA 1.625 55.592 54.000 -0.055 0.000 0.867 80 D CB -0.201 40.573 40.800 -0.044 0.000 0.929 80 D HN 0.385 nan 8.370 nan 0.000 0.492 81 S N -0.146 115.508 115.700 -0.077 0.000 2.474 81 S HA -0.070 4.400 4.470 -0.000 0.000 0.235 81 S C 0.961 175.505 174.600 -0.094 0.000 0.997 81 S CA 0.089 58.215 58.200 -0.124 0.000 0.949 81 S CB -0.040 63.076 63.200 -0.141 0.000 0.766 81 S HN 0.027 nan 8.310 nan 0.000 0.517 82 I N 2.922 123.458 120.570 -0.056 0.000 2.342 82 I HA 0.464 4.633 4.170 -0.000 0.000 0.291 82 I C -0.158 175.903 176.117 -0.094 0.000 1.010 82 I CA -0.414 60.861 61.300 -0.042 0.000 1.308 82 I CB 0.839 38.817 38.000 -0.037 0.000 1.400 82 I HN 0.263 nan 8.210 nan 0.000 0.488 83 D N 5.590 125.933 120.400 -0.096 0.000 2.896 83 D HA 0.287 4.927 4.640 -0.000 0.000 0.241 83 D C 0.018 176.157 176.300 -0.268 0.000 1.188 83 D CA -0.301 53.611 54.000 -0.146 0.000 0.879 83 D CB 3.002 43.776 40.800 -0.045 0.000 1.553 83 D HN 0.315 nan 8.370 nan 0.000 0.515 84 V N 1.455 121.139 119.914 -0.382 0.000 3.276 84 V HA 0.138 4.257 4.120 -0.000 0.000 0.319 84 V C 1.565 177.528 176.094 -0.218 0.000 1.427 84 V CA 0.712 62.673 62.300 -0.566 0.000 1.102 84 V CB -0.240 31.099 31.823 -0.808 0.000 1.020 84 V HN 0.490 nan 8.190 nan 0.000 0.456 85 S N 0.848 116.473 115.700 -0.125 0.000 2.469 85 S HA -0.236 4.234 4.470 -0.000 0.000 0.238 85 S C 1.882 176.454 174.600 -0.048 0.000 0.998 85 S CA 1.317 59.486 58.200 -0.052 0.000 0.957 85 S CB -1.456 61.751 63.200 0.010 0.000 0.764 85 S HN 1.123 nan 8.310 nan 0.000 0.514 86 c N 1.032 119.538 118.600 -0.157 0.000 2.449 86 c HA 0.129 4.698 4.570 -0.000 0.000 0.283 86 c C 2.333 176.281 174.090 -0.237 0.000 1.453 86 c CA 0.081 56.134 56.329 -0.460 0.000 1.779 86 c CB -1.913 39.832 42.510 -1.274 0.000 1.779 86 c HN 0.418 nan 8.230 nan 0.000 0.546 87 N N 2.707 121.368 118.700 -0.066 0.000 2.094 87 N HA -0.149 4.591 4.740 -0.000 0.000 0.191 87 N C 2.110 177.644 175.510 0.039 0.000 1.023 87 N CA 2.416 55.473 53.050 0.011 0.000 0.857 87 N CB -0.499 38.002 38.487 0.024 0.000 1.013 87 N HN 0.856 nan 8.380 nan 0.000 0.426 88 S N 0.477 116.204 115.700 0.044 0.000 2.359 88 S HA -0.131 4.339 4.470 -0.000 0.000 0.224 88 S C 1.457 176.132 174.600 0.126 0.000 1.035 88 S CA 1.252 59.498 58.200 0.075 0.000 1.018 88 S CB -0.412 62.829 63.200 0.069 0.000 0.876 88 S HN 0.191 nan 8.310 nan 0.000 0.448 89 D N 1.774 122.279 120.400 0.176 0.000 2.144 89 D HA 0.043 4.683 4.640 -0.000 0.000 0.200 89 D C 2.033 178.515 176.300 0.303 0.000 0.978 89 D CA 0.868 55.035 54.000 0.279 0.000 0.833 89 D CB -0.330 40.760 40.800 0.482 0.000 0.961 89 D HN 0.390 nan 8.370 nan 0.000 0.470 90 L N 0.053 121.405 121.223 0.215 0.000 2.056 90 L HA -0.121 4.218 4.340 -0.000 0.000 0.207 90 L C 2.635 179.658 176.870 0.254 0.000 1.078 90 L CA 0.811 55.779 54.840 0.213 0.000 0.749 90 L CB -0.336 41.769 42.059 0.077 0.000 0.901 90 L HN 0.011 nan 8.230 nan 0.000 0.433 91 M N -0.835 118.880 119.600 0.190 0.000 2.117 91 M HA -0.181 4.299 4.480 -0.000 0.000 0.262 91 M C 2.511 178.950 176.300 0.233 0.000 1.065 91 M CA 1.602 57.021 55.300 0.199 0.000 1.114 91 M CB -0.313 32.361 32.600 0.123 0.000 1.361 91 M HN 0.152 nan 8.290 nan 0.000 0.408 92 S N -0.506 115.306 115.700 0.187 0.000 2.382 92 S HA -0.175 4.295 4.470 -0.000 0.000 0.228 92 S C 1.698 176.383 174.600 0.142 0.000 1.027 92 S CA 1.163 59.443 58.200 0.134 0.000 0.991 92 S CB -0.466 62.801 63.200 0.112 0.000 0.823 92 S HN 0.396 nan 8.310 nan 0.000 0.469 93 Y N 1.091 121.462 120.300 0.118 0.000 2.181 93 Y HA -0.173 4.377 4.550 -0.000 0.000 0.288 93 Y C 2.198 178.180 175.900 0.137 0.000 1.146 93 Y CA 1.566 59.730 58.100 0.107 0.000 1.164 93 Y CB -0.304 38.253 38.460 0.161 0.000 0.982 93 Y HN 0.434 nan 8.280 nan 0.000 0.515 94 W N 1.350 122.749 121.300 0.165 0.000 2.355 94 W HA -0.246 4.414 4.660 -0.000 0.000 0.309 94 W C 1.639 178.142 176.519 -0.027 0.000 1.206 94 W CA 2.028 59.428 57.345 0.092 0.000 1.284 94 W CB -0.285 29.234 29.460 0.098 0.000 1.145 94 W HN 0.063 nan 8.180 nan 0.000 0.502 95 K N 0.249 120.584 120.400 -0.109 0.000 2.209 95 K HA -0.178 4.142 4.320 -0.000 0.000 0.204 95 K C 1.109 177.496 176.600 -0.355 0.000 1.048 95 K CA 1.619 57.733 56.287 -0.290 0.000 0.940 95 K CB -0.393 32.050 32.500 -0.095 0.000 0.729 95 K HN 0.298 nan 8.250 nan 0.000 0.451 96 N N -0.795 117.735 118.700 -0.284 0.000 2.251 96 N HA 0.074 4.814 4.740 -0.000 0.000 0.217 96 N C 0.122 175.431 175.510 -0.334 0.000 1.124 96 N CA 0.163 53.034 53.050 -0.298 0.000 0.843 96 N CB 1.395 39.720 38.487 -0.270 0.000 1.024 96 N HN 0.248 nan 8.380 nan 0.000 0.501 97 G N -0.527 108.062 108.800 -0.350 0.000 2.148 97 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.203 97 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.203 97 G C 0.236 175.086 174.900 -0.083 0.000 0.993 97 G CA -0.332 44.638 45.100 -0.215 0.000 0.661 97 G HN 0.500 nan 8.290 nan 0.000 0.518 98 G N -0.950 107.807 108.800 -0.072 0.000 3.075 98 G HA2 0.800 4.760 3.960 -0.000 0.000 0.253 98 G HA3 0.800 4.760 3.960 -0.000 0.000 0.253 98 G C -0.776 174.390 174.900 0.444 0.000 1.353 98 G CA -1.031 44.190 45.100 0.200 0.000 1.051 98 G HN 0.654 nan 8.290 nan 0.000 0.553 99 I N 1.508 122.368 120.570 0.484 0.000 2.533 99 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 99 I C -2.360 173.918 176.117 0.269 0.000 1.056 99 I CA -2.098 59.457 61.300 0.425 0.000 1.057 99 I CB 3.244 41.412 38.000 0.281 0.000 1.240 99 I HN 0.248 nan 8.210 nan 0.000 0.423 100 P HA 0.170 nan 4.420 nan 0.000 0.281 100 P C -1.528 175.756 177.300 -0.026 0.000 1.249 100 P CA -0.445 62.700 63.100 0.073 0.000 0.810 100 P CB 1.378 33.120 31.700 0.070 0.000 1.008 101 Q N 2.130 121.889 119.800 -0.068 0.000 2.323 101 Q HA 0.508 4.847 4.340 -0.000 0.000 0.271 101 Q C -1.621 174.313 176.000 -0.110 0.000 1.048 101 Q CA -0.692 55.058 55.803 -0.087 0.000 0.792 101 Q CB 1.732 30.422 28.738 -0.079 0.000 1.280 101 Q HN 0.450 nan 8.270 nan 0.000 0.441 102 I N 2.554 123.051 120.570 -0.123 0.000 2.436 102 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 102 I C -0.014 176.000 176.117 -0.171 0.000 1.010 102 I CA -0.473 60.714 61.300 -0.188 0.000 1.098 102 I CB 2.139 39.941 38.000 -0.330 0.000 1.266 102 I HN 0.650 nan 8.210 nan 0.000 0.434 103 S N 6.717 122.335 115.700 -0.137 0.000 2.726 103 S HA 0.860 5.330 4.470 -0.000 0.000 0.308 103 S C -0.836 173.756 174.600 -0.013 0.000 1.115 103 S CA -0.846 57.258 58.200 -0.160 0.000 0.965 103 S CB 2.052 65.154 63.200 -0.164 0.000 1.145 103 S HN 0.480 nan 8.310 nan 0.000 0.532 104 L N 1.512 122.750 121.223 0.024 0.000 2.446 104 L HA 0.377 4.717 4.340 -0.000 0.000 0.268 104 L C -1.315 175.735 176.870 0.299 0.000 0.975 104 L CA -0.599 54.337 54.840 0.161 0.000 0.848 104 L CB 1.451 43.518 42.059 0.013 0.000 1.225 104 L HN 0.771 nan 8.230 nan 0.000 0.410 105 H N 3.803 123.079 119.070 0.344 0.000 2.799 105 H HA 0.296 4.852 4.556 -0.000 0.000 0.225 105 H C -0.081 175.477 175.328 0.385 0.000 1.904 105 H CA -0.157 56.160 56.048 0.447 0.000 1.344 105 H CB -0.246 29.838 29.762 0.536 0.000 1.744 105 H HN 0.354 nan 8.280 nan 0.000 0.542 106 L N 1.390 122.914 121.223 0.501 0.000 2.499 106 L HA 0.070 4.410 4.340 -0.000 0.000 0.273 106 L C 1.047 178.358 176.870 0.734 0.000 1.195 106 L CA -0.447 54.703 54.840 0.516 0.000 0.882 106 L CB 0.315 42.661 42.059 0.478 0.000 1.133 106 L HN 0.506 nan 8.230 nan 0.000 0.483 107 A N 3.805 126.866 122.820 0.402 0.000 2.492 107 A HA -0.022 4.298 4.320 -0.000 0.000 0.236 107 A C 0.347 178.067 177.584 0.226 0.000 1.078 107 A CA -0.190 52.033 52.037 0.309 0.000 0.773 107 A CB -0.000 19.066 19.000 0.110 0.000 1.023 107 A HN 0.778 nan 8.150 nan 0.000 0.504 108 N N 1.486 120.168 118.700 -0.030 0.000 2.437 108 N HA 0.252 4.992 4.740 -0.000 0.000 0.243 108 N C -1.924 173.351 175.510 -0.391 0.000 1.041 108 N CA -2.261 50.402 53.050 -0.645 0.000 0.940 108 N CB 1.145 39.479 38.487 -0.254 0.000 1.133 108 N HN 0.259 nan 8.380 nan 0.000 0.506 109 P HA 0.008 nan 4.420 nan 0.000 0.242 109 P C 0.624 177.772 177.300 -0.254 0.000 1.197 109 P CA 0.338 63.257 63.100 -0.302 0.000 0.765 109 P CB 0.188 31.717 31.700 -0.285 0.000 0.936 110 A N -1.208 121.433 122.820 -0.298 0.000 2.172 110 A HA 0.042 4.362 4.320 -0.000 0.000 0.216 110 A C 0.751 178.088 177.584 -0.412 0.000 1.154 110 A CA 0.702 52.567 52.037 -0.287 0.000 0.701 110 A CB -0.872 17.973 19.000 -0.258 0.000 0.789 110 A HN 0.125 nan 8.150 nan 0.000 0.465 111 F N -2.368 117.446 119.950 -0.228 0.000 2.575 111 F HA 0.325 4.852 4.527 -0.000 0.000 0.330 111 F C 1.478 177.200 175.800 -0.129 0.000 1.056 111 F CA -0.738 57.133 58.000 -0.216 0.000 0.964 111 F CB 0.917 39.714 39.000 -0.338 0.000 1.258 111 F HN -0.005 nan 8.300 nan 0.000 0.484 112 Q N 0.652 120.517 119.800 0.107 0.000 2.135 112 Q HA -0.119 4.220 4.340 -0.000 0.000 0.204 112 Q C -0.065 175.989 176.000 0.090 0.000 0.981 112 Q CA 1.752 57.597 55.803 0.070 0.000 0.856 112 Q CB 0.159 28.938 28.738 0.070 0.000 0.902 112 Q HN 0.765 nan 8.270 nan 0.000 0.425 113 S N -3.995 111.802 115.700 0.163 0.000 2.636 113 S HA 0.569 5.039 4.470 -0.000 0.000 0.266 113 S C 0.181 174.915 174.600 0.225 0.000 1.147 113 S CA -0.315 57.965 58.200 0.134 0.000 0.815 113 S CB 1.028 64.274 63.200 0.077 0.000 1.119 113 S HN 0.606 nan 8.310 nan 0.000 0.470 114 G N 1.037 109.911 108.800 0.124 0.000 2.574 114 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.282 114 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.282 114 G C 0.111 175.135 174.900 0.205 0.000 1.257 114 G CA 1.344 46.508 45.100 0.106 0.000 0.956 114 G HN 2.410 nan 8.290 nan 0.000 0.560 115 H N -1.914 117.179 119.070 0.039 0.000 2.862 115 H HA -0.206 4.350 4.556 -0.000 0.000 0.290 115 H C 1.242 176.659 175.328 0.148 0.000 1.211 115 H CA 1.723 57.697 56.048 -0.123 0.000 1.140 115 H CB -2.088 27.164 29.762 -0.851 0.000 1.341 115 H HN 1.148 nan 8.280 nan 0.000 0.392 116 F N -0.007 120.088 119.950 0.241 0.000 2.333 116 F HA -0.028 4.499 4.527 -0.000 0.000 0.300 116 F C 1.420 177.500 175.800 0.467 0.000 1.083 116 F CA 0.927 59.219 58.000 0.487 0.000 1.395 116 F CB 0.109 39.423 39.000 0.523 0.000 1.056 116 F HN 0.046 nan 8.300 nan 0.000 0.529 117 K N 0.600 120.823 120.400 -0.295 0.000 2.478 117 K HA 0.191 4.511 4.320 -0.000 0.000 0.205 117 K C -0.354 176.193 176.600 -0.089 0.000 1.033 117 K CA -0.114 55.965 56.287 -0.347 0.000 1.091 117 K CB 0.760 32.878 32.500 -0.638 0.000 0.844 117 K HN 0.071 nan 8.250 nan 0.000 0.507 118 T N 3.707 118.285 114.554 0.040 0.000 2.743 118 T HA 0.226 4.576 4.350 -0.000 0.000 0.293 118 T C -2.511 172.303 174.700 0.189 0.000 0.945 118 T CA -1.606 60.546 62.100 0.087 0.000 1.030 118 T CB 1.196 70.074 68.868 0.017 0.000 0.912 118 T HN -0.044 nan 8.240 nan 0.000 0.483 119 P HA 0.326 nan 4.420 nan 0.000 0.269 119 P C -0.360 177.081 177.300 0.235 0.000 1.215 119 P CA -0.454 62.752 63.100 0.177 0.000 0.780 119 P CB 0.378 32.147 31.700 0.115 0.000 0.898 120 I N -2.278 118.444 120.570 0.254 0.000 3.002 120 I HA 0.681 4.851 4.170 -0.000 0.000 0.310 120 I C 0.012 176.254 176.117 0.209 0.000 1.087 120 I CA -1.064 60.372 61.300 0.227 0.000 1.017 120 I CB 2.206 40.349 38.000 0.238 0.000 1.226 120 I HN 0.258 nan 8.210 nan 0.000 0.443 121 T N -0.641 114.006 114.554 0.155 0.000 2.849 121 T HA 0.270 4.620 4.350 -0.000 0.000 0.284 121 T C 0.740 175.551 174.700 0.185 0.000 1.004 121 T CA -0.472 61.709 62.100 0.135 0.000 1.021 121 T CB 0.844 69.759 68.868 0.079 0.000 1.013 121 T HN 0.671 nan 8.240 nan 0.000 0.527 122 N N 1.078 119.859 118.700 0.136 0.000 2.149 122 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 122 N C 1.326 176.920 175.510 0.139 0.000 1.019 122 N CA 1.184 54.309 53.050 0.125 0.000 0.857 122 N CB -0.531 37.978 38.487 0.037 0.000 0.997 122 N HN 0.640 nan 8.380 nan 0.000 0.426 123 D N 0.923 121.381 120.400 0.096 0.000 2.117 123 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 123 D C 1.927 178.280 176.300 0.088 0.000 0.987 123 D CA 0.897 54.941 54.000 0.074 0.000 0.829 123 D CB -0.211 40.613 40.800 0.040 0.000 0.961 123 D HN 0.400 nan 8.370 nan 0.000 0.460 124 Q N -0.793 119.063 119.800 0.092 0.000 2.124 124 Q HA -0.162 4.177 4.340 -0.000 0.000 0.202 124 Q C 2.040 178.116 176.000 0.127 0.000 0.977 124 Q CA 0.887 56.727 55.803 0.063 0.000 0.850 124 Q CB -0.181 28.572 28.738 0.025 0.000 0.901 124 Q HN 0.431 nan 8.270 nan 0.000 0.429 125 Y N 1.375 121.736 120.300 0.103 0.000 2.181 125 Y HA -0.262 4.288 4.550 -0.000 0.000 0.288 125 Y C 2.072 178.044 175.900 0.120 0.000 1.146 125 Y CA 1.433 59.634 58.100 0.168 0.000 1.164 125 Y CB 0.243 38.823 38.460 0.201 0.000 0.982 125 Y HN -0.033 nan 8.280 nan 0.000 0.515 126 K N 0.021 120.594 120.400 0.290 0.000 2.057 126 K HA -0.193 4.126 4.320 -0.000 0.000 0.207 126 K C 1.971 178.639 176.600 0.112 0.000 1.049 126 K CA 1.652 58.045 56.287 0.176 0.000 0.931 126 K CB -0.104 32.460 32.500 0.108 0.000 0.714 126 K HN 0.283 nan 8.250 nan 0.000 0.440 127 K N 0.628 121.075 120.400 0.078 0.000 2.097 127 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 127 K C 2.068 178.677 176.600 0.015 0.000 1.049 127 K CA 1.111 57.415 56.287 0.028 0.000 0.933 127 K CB -0.135 32.362 32.500 -0.004 0.000 0.717 127 K HN 0.135 nan 8.250 nan 0.000 0.442 128 I N 1.203 121.783 120.570 0.016 0.000 2.361 128 I HA -0.258 3.911 4.170 -0.000 0.000 0.251 128 I C 1.927 178.065 176.117 0.035 0.000 1.133 128 I CA 1.138 62.430 61.300 -0.013 0.000 1.413 128 I CB -0.115 37.844 38.000 -0.068 0.000 1.073 128 I HN 0.105 nan 8.210 nan 0.000 0.424 129 L N -0.240 121.035 121.223 0.088 0.000 2.554 129 L HA -0.021 4.319 4.340 -0.000 0.000 0.226 129 L C 0.541 177.445 176.870 0.056 0.000 1.137 129 L CA 0.241 55.138 54.840 0.094 0.000 0.863 129 L CB -0.256 41.889 42.059 0.142 0.000 0.985 129 L HN 0.147 nan 8.230 nan 0.000 0.451 130 D N -0.803 119.621 120.400 0.039 0.000 2.412 130 D HA 0.098 4.737 4.640 -0.000 0.000 0.224 130 D C 0.899 177.205 176.300 0.009 0.000 1.093 130 D CA -0.025 53.989 54.000 0.024 0.000 0.850 130 D CB 1.552 42.364 40.800 0.021 0.000 1.046 130 D HN -0.176 nan 8.370 nan 0.000 0.507 131 S N 1.502 117.207 115.700 0.009 0.000 2.500 131 S HA -0.151 4.319 4.470 -0.000 0.000 0.239 131 S C 1.855 176.451 174.600 -0.005 0.000 0.989 131 S CA 1.101 59.300 58.200 -0.001 0.000 0.951 131 S CB -0.020 63.183 63.200 0.006 0.000 0.759 131 S HN 0.649 nan 8.310 nan 0.000 0.523 132 S N 1.101 116.800 115.700 -0.002 0.000 2.496 132 S HA -0.001 4.469 4.470 -0.000 0.000 0.224 132 S C 1.029 175.622 174.600 -0.011 0.000 0.996 132 S CA 0.369 58.566 58.200 -0.005 0.000 0.927 132 S CB -0.560 62.639 63.200 -0.001 0.000 0.774 132 S HN 0.555 nan 8.310 nan 0.000 0.524 133 T N -1.731 112.814 114.554 -0.015 0.000 2.902 133 T HA 0.771 5.121 4.350 -0.000 0.000 0.280 133 T C 1.416 176.096 174.700 -0.033 0.000 0.992 133 T CA -0.298 61.788 62.100 -0.024 0.000 1.015 133 T CB 1.321 70.173 68.868 -0.025 0.000 1.044 133 T HN 0.198 nan 8.240 nan 0.000 0.520 134 A N 0.925 123.721 122.820 -0.040 0.000 1.908 134 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 134 A C 2.160 179.708 177.584 -0.060 0.000 1.181 134 A CA 1.872 53.881 52.037 -0.047 0.000 0.627 134 A CB -1.106 17.863 19.000 -0.051 0.000 0.818 134 A HN 0.941 nan 8.150 nan 0.000 0.445 135 E N -0.365 119.792 120.200 -0.073 0.000 2.051 135 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 135 E C 2.156 178.709 176.600 -0.079 0.000 0.991 135 E CA 1.290 57.633 56.400 -0.094 0.000 0.799 135 E CB -0.660 28.977 29.700 -0.105 0.000 0.748 135 E HN 0.548 nan 8.360 nan 0.000 0.449 136 G N 0.792 109.560 108.800 -0.052 0.000 2.422 136 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 136 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 136 G C 1.368 176.240 174.900 -0.047 0.000 1.146 136 G CA 0.832 45.909 45.100 -0.038 0.000 0.769 136 G HN 0.155 nan 8.290 nan 0.000 0.547 137 K N -0.015 120.358 120.400 -0.045 0.000 2.097 137 K HA 0.010 4.329 4.320 -0.000 0.000 0.205 137 K C 2.729 179.298 176.600 -0.053 0.000 1.050 137 K CA 0.678 56.938 56.287 -0.046 0.000 0.938 137 K CB -0.122 32.356 32.500 -0.036 0.000 0.718 137 K HN 0.158 nan 8.250 nan 0.000 0.442 138 R N 0.558 121.025 120.500 -0.055 0.000 2.081 138 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 138 R C 2.360 178.627 176.300 -0.055 0.000 1.131 138 R CA 1.105 57.173 56.100 -0.055 0.000 0.960 138 R CB -0.479 29.783 30.300 -0.063 0.000 0.856 138 R HN 0.114 nan 8.270 nan 0.000 0.436 139 L N 1.781 122.967 121.223 -0.061 0.000 2.012 139 L HA -0.186 4.153 4.340 -0.000 0.000 0.210 139 L C 1.486 178.312 176.870 -0.074 0.000 1.073 139 L CA 1.873 56.689 54.840 -0.040 0.000 0.748 139 L CB -0.643 41.405 42.059 -0.018 0.000 0.891 139 L HN 0.087 nan 8.230 nan 0.000 0.431 140 N N 0.262 118.896 118.700 -0.110 0.000 2.166 140 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 140 N C 1.834 177.245 175.510 -0.165 0.000 1.019 140 N CA 1.558 54.491 53.050 -0.196 0.000 0.856 140 N CB -0.597 37.791 38.487 -0.166 0.000 0.993 140 N HN 0.558 nan 8.380 nan 0.000 0.426 141 A N 1.029 123.795 122.820 -0.091 0.000 1.933 141 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 141 A C 2.290 179.847 177.584 -0.045 0.000 1.175 141 A CA 1.169 53.171 52.037 -0.059 0.000 0.628 141 A CB -0.408 18.567 19.000 -0.041 0.000 0.814 141 A HN 0.184 nan 8.150 nan 0.000 0.444 142 M N -0.653 118.926 119.600 -0.035 0.000 2.099 142 M HA -0.067 4.413 4.480 -0.000 0.000 0.262 142 M C 2.131 178.435 176.300 0.007 0.000 1.067 142 M CA 1.313 56.613 55.300 0.000 0.000 1.124 142 M CB -0.533 32.089 32.600 0.036 0.000 1.353 142 M HN 0.363 nan 8.290 nan 0.000 0.410 143 L N -0.937 120.259 121.223 -0.045 0.000 2.042 143 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 143 L C 2.742 179.643 176.870 0.051 0.000 1.076 143 L CA 1.177 55.989 54.840 -0.046 0.000 0.749 143 L CB -0.804 41.083 42.059 -0.288 0.000 0.893 143 L HN 0.334 nan 8.230 nan 0.000 0.432 144 S N -0.140 115.545 115.700 -0.024 0.000 2.368 144 S HA -0.236 4.234 4.470 -0.000 0.000 0.225 144 S C 2.086 176.736 174.600 0.083 0.000 1.030 144 S CA 1.596 59.875 58.200 0.130 0.000 0.999 144 S CB -0.047 63.194 63.200 0.068 0.000 0.844 144 S HN 0.309 nan 8.310 nan 0.000 0.459 145 K N 0.254 120.667 120.400 0.022 0.000 2.097 145 K HA 0.008 4.328 4.320 -0.000 0.000 0.205 145 K C 1.996 178.578 176.600 -0.031 0.000 1.050 145 K CA 1.390 57.665 56.287 -0.020 0.000 0.938 145 K CB -0.247 32.227 32.500 -0.044 0.000 0.718 145 K HN 0.424 nan 8.250 nan 0.000 0.442 146 I N 0.944 121.538 120.570 0.038 0.000 2.179 146 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 146 I C 2.440 178.615 176.117 0.097 0.000 1.088 146 I CA 1.340 62.709 61.300 0.114 0.000 1.357 146 I CB -0.333 37.803 38.000 0.227 0.000 1.051 146 I HN 0.235 nan 8.210 nan 0.000 0.409 147 A N 0.415 123.296 122.820 0.102 0.000 1.933 147 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 147 A C 1.927 179.510 177.584 -0.002 0.000 1.175 147 A CA 2.085 54.151 52.037 0.048 0.000 0.628 147 A CB -0.644 18.417 19.000 0.102 0.000 0.814 147 A HN 0.367 nan 8.150 nan 0.000 0.444 148 D N -0.164 120.233 120.400 -0.005 0.000 2.123 148 D HA -0.117 4.523 4.640 -0.000 0.000 0.196 148 D C 2.033 178.293 176.300 -0.067 0.000 0.992 148 D CA 1.572 55.546 54.000 -0.043 0.000 0.833 148 D CB -0.748 40.021 40.800 -0.051 0.000 0.954 148 D HN 0.452 nan 8.370 nan 0.000 0.455 149 G N 0.613 109.358 108.800 -0.092 0.000 2.404 149 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.215 149 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.215 149 G C 1.792 176.718 174.900 0.043 0.000 1.174 149 G CA 0.224 45.252 45.100 -0.119 0.000 0.780 149 G HN 0.254 nan 8.290 nan 0.000 0.537 150 L N -0.092 121.191 121.223 0.099 0.000 2.083 150 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 150 L C 3.091 179.992 176.870 0.052 0.000 1.083 150 L CA 0.820 55.730 54.840 0.116 0.000 0.752 150 L CB -0.376 41.671 42.059 -0.020 0.000 0.899 150 L HN 0.184 nan 8.230 nan 0.000 0.433 151 Q N 0.118 119.888 119.800 -0.049 0.000 2.135 151 Q HA -0.278 4.062 4.340 -0.000 0.000 0.204 151 Q C 2.060 177.968 176.000 -0.154 0.000 0.981 151 Q CA 1.664 57.381 55.803 -0.144 0.000 0.856 151 Q CB -0.075 28.596 28.738 -0.112 0.000 0.902 151 Q HN 0.564 nan 8.270 nan 0.000 0.425 152 E N 0.164 120.311 120.200 -0.088 0.000 2.085 152 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 152 E C 2.090 178.640 176.600 -0.082 0.000 0.994 152 E CA 0.891 57.247 56.400 -0.074 0.000 0.801 152 E CB -0.020 29.653 29.700 -0.045 0.000 0.743 152 E HN 0.311 nan 8.360 nan 0.000 0.453 153 L N 0.456 121.642 121.223 -0.062 0.000 2.109 153 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 153 L C 2.714 179.452 176.870 -0.220 0.000 1.086 153 L CA 1.137 55.945 54.840 -0.054 0.000 0.760 153 L CB -0.505 41.599 42.059 0.075 0.000 0.910 153 L HN 0.213 nan 8.230 nan 0.000 0.437 154 E N 0.703 120.551 120.200 -0.586 0.000 2.118 154 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 154 E C 1.729 178.119 176.600 -0.351 0.000 0.992 154 E CA 1.180 57.089 56.400 -0.819 0.000 0.804 154 E CB 0.098 29.158 29.700 -1.067 0.000 0.741 154 E HN 0.455 nan 8.360 nan 0.000 0.458 155 N N 0.398 118.953 118.700 -0.242 0.000 2.364 155 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 155 N C 1.063 176.515 175.510 -0.097 0.000 1.022 155 N CA 0.780 53.744 53.050 -0.143 0.000 0.883 155 N CB 0.068 38.489 38.487 -0.109 0.000 0.965 155 N HN 0.240 nan 8.380 nan 0.000 0.438 156 Q N -0.712 119.032 119.800 -0.093 0.000 2.247 156 Q HA 0.248 4.587 4.340 -0.000 0.000 0.204 156 Q C 0.631 176.607 176.000 -0.041 0.000 0.872 156 Q CA -0.005 55.775 55.803 -0.039 0.000 0.951 156 Q CB 0.370 29.108 28.738 0.000 0.000 1.099 156 Q HN 0.325 nan 8.270 nan 0.000 0.501 157 G N 0.893 109.631 108.800 -0.104 0.000 2.176 157 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.252 157 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.252 157 G C 0.077 174.827 174.900 -0.250 0.000 1.024 157 G CA 0.290 45.326 45.100 -0.107 0.000 0.755 157 G HN 0.219 nan 8.290 nan 0.000 0.507 158 V N 1.591 121.309 119.914 -0.327 0.000 2.408 158 V HA 0.364 4.484 4.120 -0.000 0.000 0.267 158 V C -1.421 174.397 176.094 -0.459 0.000 1.047 158 V CA -1.497 60.405 62.300 -0.664 0.000 0.937 158 V CB 1.318 32.931 31.823 -0.351 0.000 0.999 158 V HN 0.158 nan 8.190 nan 0.000 0.472 159 P HA 0.246 nan 4.420 nan 0.000 0.271 159 P C -0.809 176.315 177.300 -0.293 0.000 1.216 159 P CA -0.044 62.825 63.100 -0.384 0.000 0.776 159 P CB 0.816 32.290 31.700 -0.376 0.000 0.881 160 V N 4.467 124.217 119.914 -0.274 0.000 2.531 160 V HA 0.244 4.364 4.120 -0.000 0.000 0.301 160 V C 0.099 176.083 176.094 -0.183 0.000 1.034 160 V CA -0.677 61.478 62.300 -0.241 0.000 0.865 160 V CB 1.663 33.269 31.823 -0.362 0.000 0.995 160 V HN 0.362 nan 8.190 nan 0.000 0.424 161 L N 5.500 126.662 121.223 -0.102 0.000 2.433 161 L HA 0.313 4.653 4.340 -0.000 0.000 0.284 161 L C -0.538 176.304 176.870 -0.047 0.000 1.120 161 L CA 0.228 55.038 54.840 -0.050 0.000 0.879 161 L CB -0.144 41.883 42.059 -0.052 0.000 1.232 161 L HN 0.541 nan 8.230 nan 0.000 0.454 162 F N 4.789 124.556 119.950 -0.304 0.000 2.385 162 F HA 0.406 4.933 4.527 -0.000 0.000 0.360 162 F C 0.331 175.971 175.800 -0.266 0.000 1.122 162 F CA -0.805 56.945 58.000 -0.417 0.000 1.090 162 F CB 0.811 39.352 39.000 -0.766 0.000 1.150 162 F HN 0.334 nan 8.300 nan 0.000 0.472 163 R N 8.232 128.362 120.500 -0.618 0.000 2.587 163 R HA 0.394 4.734 4.340 -0.000 0.000 0.283 163 R C -2.925 173.052 176.300 -0.538 0.000 1.472 163 R CA -1.827 54.042 56.100 -0.384 0.000 1.578 163 R CB 0.619 30.824 30.300 -0.158 0.000 1.130 163 R HN 0.349 nan 8.270 nan 0.000 0.602 164 P HA 0.196 nan 4.420 nan 0.000 0.282 164 P C -0.147 176.989 177.300 -0.273 0.000 1.259 164 P CA -0.329 62.416 63.100 -0.591 0.000 0.826 164 P CB 1.076 32.358 31.700 -0.696 0.000 1.064 165 L N -0.849 120.060 121.223 -0.523 0.000 3.597 165 L HA -0.223 4.117 4.340 -0.000 0.000 0.440 165 L C 1.111 178.014 176.870 0.056 0.000 1.277 165 L CA 0.139 54.519 54.840 -0.767 0.000 0.852 165 L CB -2.185 39.610 42.059 -0.440 0.000 1.708 165 L HN 0.704 nan 8.230 nan 0.000 0.885 166 H N 0.357 119.459 119.070 0.054 0.000 2.603 166 H HA 0.283 4.839 4.556 -0.000 0.000 0.370 166 H C 0.692 176.232 175.328 0.354 0.000 1.225 166 H CA 0.068 56.221 56.048 0.176 0.000 1.410 166 H CB 0.525 30.356 29.762 0.114 0.000 1.495 166 H HN 0.313 nan 8.280 nan 0.000 0.602 167 E N 0.448 120.710 120.200 0.104 0.000 2.360 167 E HA -0.196 4.154 4.350 -0.000 0.000 0.238 167 E C 1.446 177.820 176.600 -0.377 0.000 1.186 167 E CA 0.617 56.975 56.400 -0.071 0.000 0.719 167 E CB -0.645 29.160 29.700 0.175 0.000 1.236 167 E HN 0.646 nan 8.360 nan 0.000 0.386 168 M N -0.275 119.070 119.600 -0.425 0.000 2.394 168 M HA -0.062 4.418 4.480 -0.000 0.000 0.264 168 M C 1.257 176.843 176.300 -1.190 0.000 1.073 168 M CA 1.902 56.748 55.300 -0.757 0.000 1.111 168 M CB -0.751 31.134 32.600 -1.192 0.000 1.401 168 M HN 0.221 nan 8.290 nan 0.000 0.448 169 N N 1.389 119.512 118.700 -0.962 0.000 2.461 169 N HA 0.087 4.827 4.740 -0.000 0.000 0.188 169 N C 0.849 176.051 175.510 -0.513 0.000 1.134 169 N CA 0.684 53.373 53.050 -0.601 0.000 0.878 169 N CB -0.776 37.597 38.487 -0.190 0.000 0.972 169 N HN 0.398 nan 8.380 nan 0.000 0.456 170 G N 0.807 109.083 108.800 -0.874 0.000 2.616 170 G HA2 0.210 4.170 3.960 -0.000 0.000 0.268 170 G HA3 0.210 4.170 3.960 -0.000 0.000 0.268 170 G C 0.533 174.756 174.900 -1.128 0.000 1.213 170 G CA -0.324 43.883 45.100 -1.488 0.000 0.926 170 G HN 0.336 nan 8.290 nan 0.000 0.523 171 E N -0.922 118.716 120.200 -0.937 0.000 2.538 171 E HA 0.033 4.382 4.350 -0.000 0.000 0.207 171 E C 1.115 177.531 176.600 -0.308 0.000 1.002 171 E CA -0.136 56.030 56.400 -0.390 0.000 0.952 171 E CB -0.124 29.544 29.700 -0.054 0.000 1.031 171 E HN 0.788 nan 8.360 nan 0.000 0.476 172 W N 0.374 121.415 121.300 -0.433 0.000 2.601 172 W HA 0.390 5.050 4.660 -0.000 0.000 0.292 172 W C 0.505 176.635 176.519 -0.648 0.000 1.153 172 W CA -0.409 56.590 57.345 -0.578 0.000 1.448 172 W CB -0.745 28.253 29.460 -0.769 0.000 1.113 172 W HN -0.269 nan 8.180 nan 0.000 0.548 173 F N 2.918 122.401 119.950 -0.778 0.000 2.459 173 F HA 0.077 4.604 4.527 -0.000 0.000 0.346 173 F C 1.889 177.148 175.800 -0.902 0.000 1.128 173 F CA -1.762 55.576 58.000 -1.103 0.000 1.268 173 F CB -0.017 37.691 39.000 -2.155 0.000 1.161 173 F HN 0.167 nan 8.300 nan 0.000 0.583 174 W N 1.690 122.777 121.300 -0.356 0.000 2.392 174 W HA -0.185 4.475 4.660 -0.000 0.000 0.279 174 W C 1.144 177.691 176.519 0.046 0.000 1.225 174 W CA 1.053 58.356 57.345 -0.070 0.000 1.233 174 W CB -1.314 28.210 29.460 0.106 0.000 1.122 174 W HN 0.817 nan 8.180 nan 0.000 0.561 175 W N 2.146 123.114 121.300 -0.553 0.000 3.047 175 W HA 0.566 5.226 4.660 -0.000 0.000 0.250 175 W C 1.092 177.675 176.519 0.107 0.000 1.314 175 W CA 0.115 57.223 57.345 -0.396 0.000 1.540 175 W CB -1.024 27.921 29.460 -0.858 0.000 1.127 175 W HN -0.146 nan 8.180 nan 0.000 0.679 176 G N 1.409 110.063 108.800 -0.244 0.000 2.695 176 G HA2 0.466 4.426 3.960 -0.000 0.000 0.213 176 G HA3 0.466 4.426 3.960 -0.000 0.000 0.213 176 G C -0.629 174.212 174.900 -0.098 0.000 1.406 176 G CA -1.099 43.828 45.100 -0.289 0.000 1.049 176 G HN 0.066 nan 8.290 nan 0.000 0.573 177 L N 0.205 121.317 121.223 -0.186 0.000 2.452 177 L HA 0.166 4.506 4.340 -0.000 0.000 0.267 177 L C 2.283 179.122 176.870 -0.051 0.000 1.188 177 L CA 0.170 54.982 54.840 -0.047 0.000 0.821 177 L CB 1.342 43.381 42.059 -0.035 0.000 1.102 177 L HN 0.792 nan 8.230 nan 0.000 0.470 178 T N -3.157 111.408 114.554 0.017 0.000 2.985 178 T HA 0.026 4.376 4.350 -0.000 0.000 0.266 178 T C 0.647 175.365 174.700 0.030 0.000 1.076 178 T CA 0.196 62.317 62.100 0.036 0.000 1.135 178 T CB 0.091 68.998 68.868 0.065 0.000 0.890 178 T HN 0.440 nan 8.240 nan 0.000 0.480 179 S N 0.711 116.432 115.700 0.035 0.000 2.594 179 S HA 0.412 4.882 4.470 -0.000 0.000 0.296 179 S C -1.173 173.491 174.600 0.107 0.000 1.124 179 S CA -0.964 57.282 58.200 0.077 0.000 1.011 179 S CB 0.990 64.236 63.200 0.076 0.000 1.016 179 S HN 0.427 nan 8.310 nan 0.000 0.485 180 Y N 4.146 124.462 120.300 0.026 0.000 2.867 180 Y HA -0.193 4.357 4.550 -0.000 0.000 0.367 180 Y C 0.887 176.839 175.900 0.087 0.000 1.310 180 Y CA 1.255 59.381 58.100 0.044 0.000 1.655 180 Y CB -0.911 37.577 38.460 0.046 0.000 1.181 180 Y HN 0.983 nan 8.280 nan 0.000 0.533 181 N N 3.004 121.491 118.700 -0.354 0.000 2.681 181 N HA -0.332 4.408 4.740 -0.000 0.000 0.250 181 N C -0.870 174.800 175.510 0.266 0.000 1.133 181 N CA 0.853 53.807 53.050 -0.160 0.000 0.732 181 N CB -0.447 37.701 38.487 -0.566 0.000 1.107 181 N HN 0.731 nan 8.380 nan 0.000 0.559 182 Q N 1.092 121.014 119.800 0.203 0.000 2.360 182 Q HA 0.203 4.543 4.340 -0.000 0.000 0.254 182 Q C -0.124 175.844 176.000 -0.054 0.000 0.975 182 Q CA -0.269 55.613 55.803 0.132 0.000 0.912 182 Q CB 1.295 30.077 28.738 0.074 0.000 1.212 182 Q HN 0.131 nan 8.270 nan 0.000 0.452 183 K N 2.393 122.665 120.400 -0.214 0.000 2.451 183 K HA -0.053 4.267 4.320 -0.000 0.000 0.280 183 K C -0.707 175.693 176.600 -0.332 0.000 1.020 183 K CA 0.446 56.343 56.287 -0.650 0.000 1.008 183 K CB 0.447 32.607 32.500 -0.566 0.000 0.917 183 K HN 0.437 nan 8.250 nan 0.000 0.478 184 D N 3.832 124.018 120.400 -0.356 0.000 2.402 184 D HA 0.156 4.796 4.640 -0.000 0.000 0.252 184 D C 0.111 176.257 176.300 -0.256 0.000 1.294 184 D CA -0.507 53.362 54.000 -0.218 0.000 0.948 184 D CB 0.698 41.416 40.800 -0.137 0.000 1.202 184 D HN 0.469 nan 8.370 nan 0.000 0.561 185 N N 2.259 120.827 118.700 -0.220 0.000 2.149 185 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 185 N C 1.350 176.751 175.510 -0.181 0.000 1.019 185 N CA 0.885 53.808 53.050 -0.213 0.000 0.857 185 N CB 0.100 38.495 38.487 -0.153 0.000 0.997 185 N HN 0.681 nan 8.380 nan 0.000 0.426 186 E N 0.485 120.601 120.200 -0.140 0.000 2.051 186 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 186 E C 1.993 178.501 176.600 -0.154 0.000 0.991 186 E CA 0.848 57.176 56.400 -0.119 0.000 0.799 186 E CB 0.075 29.725 29.700 -0.083 0.000 0.748 186 E HN 0.032 nan 8.360 nan 0.000 0.449 187 R N 0.924 121.325 120.500 -0.165 0.000 2.081 187 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 187 R C 2.118 178.333 176.300 -0.141 0.000 1.131 187 R CA 1.559 57.546 56.100 -0.188 0.000 0.960 187 R CB -0.694 29.551 30.300 -0.092 0.000 0.856 187 R HN 0.319 nan 8.270 nan 0.000 0.436 188 I N 0.463 120.886 120.570 -0.245 0.000 2.163 188 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 188 I C 2.312 178.352 176.117 -0.128 0.000 1.085 188 I CA 1.825 62.887 61.300 -0.396 0.000 1.347 188 I CB -0.449 37.135 38.000 -0.693 0.000 1.044 188 I HN 0.360 nan 8.210 nan 0.000 0.408 189 S N 1.146 116.767 115.700 -0.131 0.000 2.383 189 S HA -0.124 4.346 4.470 -0.000 0.000 0.227 189 S C 2.005 176.583 174.600 -0.036 0.000 1.026 189 S CA 0.902 59.058 58.200 -0.073 0.000 0.981 189 S CB -0.850 62.301 63.200 -0.081 0.000 0.818 189 S HN 0.401 nan 8.310 nan 0.000 0.472 190 L N -0.361 120.808 121.223 -0.089 0.000 2.056 190 L HA -0.030 4.310 4.340 -0.000 0.000 0.207 190 L C 2.641 179.531 176.870 0.034 0.000 1.078 190 L CA 1.791 56.565 54.840 -0.110 0.000 0.749 190 L CB -0.743 41.063 42.059 -0.420 0.000 0.901 190 L HN 0.348 nan 8.230 nan 0.000 0.433 191 Y N 1.281 121.570 120.300 -0.019 0.000 2.128 191 Y HA -0.305 4.245 4.550 -0.000 0.000 0.284 191 Y C 2.526 178.571 175.900 0.242 0.000 1.154 191 Y CA 1.711 59.971 58.100 0.266 0.000 1.149 191 Y CB -0.110 38.615 38.460 0.442 0.000 0.976 191 Y HN -0.003 nan 8.280 nan 0.000 0.505 192 K N -0.118 120.376 120.400 0.156 0.000 2.097 192 K HA -0.228 4.091 4.320 -0.000 0.000 0.206 192 K C 2.128 178.675 176.600 -0.088 0.000 1.049 192 K CA 1.854 58.137 56.287 -0.007 0.000 0.933 192 K CB -0.256 32.243 32.500 -0.002 0.000 0.717 192 K HN 0.515 nan 8.250 nan 0.000 0.442 193 Q N 0.553 120.334 119.800 -0.031 0.000 2.084 193 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 193 Q C 2.176 178.179 176.000 0.006 0.000 0.978 193 Q CA 1.158 56.950 55.803 -0.018 0.000 0.844 193 Q CB -0.149 28.608 28.738 0.032 0.000 0.898 193 Q HN 0.179 nan 8.270 nan 0.000 0.426 194 L N -0.356 120.894 121.223 0.044 0.000 2.027 194 L HA -0.187 4.152 4.340 -0.000 0.000 0.206 194 L C 2.123 178.955 176.870 -0.063 0.000 1.074 194 L CA 1.755 56.620 54.840 0.040 0.000 0.745 194 L CB -0.762 41.381 42.059 0.140 0.000 0.898 194 L HN 0.207 nan 8.230 nan 0.000 0.433 195 Y N 0.400 120.494 120.300 -0.344 0.000 2.128 195 Y HA -0.317 4.232 4.550 -0.000 0.000 0.284 195 Y C 2.446 178.253 175.900 -0.154 0.000 1.154 195 Y CA 2.240 60.176 58.100 -0.273 0.000 1.149 195 Y CB -0.030 38.208 38.460 -0.369 0.000 0.976 195 Y HN 0.174 nan 8.280 nan 0.000 0.505 196 K N 0.135 120.538 120.400 0.006 0.000 2.148 196 K HA -0.181 4.139 4.320 -0.000 0.000 0.204 196 K C 2.170 178.774 176.600 0.007 0.000 1.050 196 K CA 1.266 57.467 56.287 -0.143 0.000 0.942 196 K CB -0.125 32.131 32.500 -0.407 0.000 0.724 196 K HN 0.247 nan 8.250 nan 0.000 0.446 197 K N 1.496 121.914 120.400 0.029 0.000 2.026 197 K HA -0.135 4.184 4.320 -0.000 0.000 0.208 197 K C 1.982 178.677 176.600 0.159 0.000 1.048 197 K CA 1.278 57.628 56.287 0.106 0.000 0.929 197 K CB -0.045 32.501 32.500 0.076 0.000 0.713 197 K HN 0.069 nan 8.250 nan 0.000 0.439 198 I N 0.190 120.822 120.570 0.103 0.000 2.226 198 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 198 I C 2.378 178.640 176.117 0.242 0.000 1.100 198 I CA 1.242 62.654 61.300 0.186 0.000 1.374 198 I CB -0.451 37.631 38.000 0.136 0.000 1.057 198 I HN 0.244 nan 8.210 nan 0.000 0.413 199 Y N 1.244 121.483 120.300 -0.100 0.000 2.128 199 Y HA -0.382 4.168 4.550 -0.000 0.000 0.284 199 Y C 2.860 178.715 175.900 -0.074 0.000 1.154 199 Y CA 2.366 60.219 58.100 -0.412 0.000 1.149 199 Y CB -0.458 37.639 38.460 -0.606 0.000 0.976 199 Y HN 0.204 nan 8.280 nan 0.000 0.505 200 H N -1.208 117.907 119.070 0.075 0.000 2.353 200 H HA -0.222 4.334 4.556 -0.000 0.000 0.300 200 H C 2.029 177.375 175.328 0.030 0.000 1.090 200 H CA 2.206 58.293 56.048 0.066 0.000 1.327 200 H CB -0.858 28.971 29.762 0.111 0.000 1.383 200 H HN 0.519 nan 8.280 nan 0.000 0.508 201 Y N 0.117 120.373 120.300 -0.074 0.000 2.114 201 Y HA -0.224 4.326 4.550 -0.000 0.000 0.284 201 Y C 2.150 177.980 175.900 -0.116 0.000 1.143 201 Y CA 1.961 59.992 58.100 -0.115 0.000 1.135 201 Y CB -0.220 38.237 38.460 -0.005 0.000 0.980 201 Y HN 0.193 nan 8.280 nan 0.000 0.499 202 M N -0.790 118.771 119.600 -0.065 0.000 2.132 202 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 202 M C 1.975 178.152 176.300 -0.205 0.000 1.065 202 M CA 1.947 57.173 55.300 -0.123 0.000 1.122 202 M CB -1.502 31.179 32.600 0.136 0.000 1.365 202 M HN 0.230 nan 8.290 nan 0.000 0.411 203 T N 0.348 114.738 114.554 -0.273 0.000 2.814 203 T HA -0.044 4.306 4.350 -0.000 0.000 0.254 203 T C 1.452 176.009 174.700 -0.239 0.000 1.037 203 T CA 1.126 63.050 62.100 -0.293 0.000 1.143 203 T CB 0.007 68.503 68.868 -0.621 0.000 0.866 203 T HN 0.269 nan 8.240 nan 0.000 0.431 204 D N 0.936 121.159 120.400 -0.296 0.000 2.202 204 D HA 0.027 4.667 4.640 -0.000 0.000 0.214 204 D C 2.339 178.453 176.300 -0.309 0.000 0.967 204 D CA 1.092 54.936 54.000 -0.260 0.000 0.871 204 D CB -0.571 40.078 40.800 -0.252 0.000 1.020 204 D HN 0.243 nan 8.370 nan 0.000 0.474 205 T N 1.406 115.687 114.554 -0.455 0.000 2.746 205 T HA -0.066 4.283 4.350 -0.000 0.000 0.267 205 T C 1.768 176.241 174.700 -0.378 0.000 1.039 205 T CA 0.916 62.787 62.100 -0.382 0.000 1.142 205 T CB 0.196 68.826 68.868 -0.398 0.000 0.866 205 T HN -0.033 nan 8.240 nan 0.000 0.444 206 R N 0.354 120.562 120.500 -0.486 0.000 2.312 206 R HA 0.269 4.609 4.340 -0.000 0.000 0.205 206 R C 1.650 177.809 176.300 -0.234 0.000 0.904 206 R CA 0.446 56.314 56.100 -0.387 0.000 1.052 206 R CB -0.440 29.564 30.300 -0.495 0.000 1.014 206 R HN 0.515 nan 8.270 nan 0.000 0.503 207 G N 2.088 110.765 108.800 -0.205 0.000 2.305 207 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.287 207 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.287 207 G C -0.032 174.812 174.900 -0.095 0.000 1.036 207 G CA 0.113 45.135 45.100 -0.129 0.000 0.887 207 G HN 0.237 nan 8.290 nan 0.000 0.505 208 L N 0.217 121.389 121.223 -0.086 0.000 2.342 208 L HA 0.306 4.646 4.340 -0.000 0.000 0.285 208 L C 0.329 177.254 176.870 0.091 0.000 1.095 208 L CA -0.433 54.412 54.840 0.008 0.000 0.843 208 L CB 0.815 42.881 42.059 0.012 0.000 1.201 208 L HN 0.003 nan 8.230 nan 0.000 0.445 209 D N 0.564 121.034 120.400 0.117 0.000 2.424 209 D HA 0.024 4.664 4.640 -0.000 0.000 0.220 209 D C 1.076 177.466 176.300 0.150 0.000 1.150 209 D CA 0.218 54.278 54.000 0.100 0.000 0.831 209 D CB 0.377 41.197 40.800 0.034 0.000 0.981 209 D HN 0.549 nan 8.370 nan 0.000 0.500 210 H N -0.792 118.233 119.070 -0.075 0.000 2.674 210 H HA 0.281 4.837 4.556 -0.000 0.000 0.274 210 H C -0.018 175.239 175.328 -0.119 0.000 1.121 210 H CA -0.359 55.624 56.048 -0.108 0.000 1.132 210 H CB -0.325 29.340 29.762 -0.161 0.000 1.606 210 H HN -0.018 nan 8.280 nan 0.000 0.558 211 L N 1.675 122.740 121.223 -0.264 0.000 2.295 211 L HA 0.455 4.795 4.340 -0.000 0.000 0.285 211 L C -0.191 176.627 176.870 -0.087 0.000 1.035 211 L CA -0.781 53.823 54.840 -0.393 0.000 0.806 211 L CB 2.140 43.841 42.059 -0.596 0.000 1.214 211 L HN 0.027 nan 8.230 nan 0.000 0.426 212 I N 1.688 122.193 120.570 -0.108 0.000 2.330 212 I HA 0.216 4.386 4.170 -0.000 0.000 0.289 212 I C -0.960 175.216 176.117 0.098 0.000 1.001 212 I CA -0.290 61.076 61.300 0.109 0.000 1.193 212 I CB 1.155 39.217 38.000 0.104 0.000 1.345 212 I HN 0.484 nan 8.210 nan 0.000 0.461 213 W N 6.248 127.702 121.300 0.256 0.000 2.338 213 W HA 0.502 5.162 4.660 -0.000 0.000 0.307 213 W C -0.543 176.160 176.519 0.307 0.000 1.167 213 W CA -0.464 57.077 57.345 0.326 0.000 1.208 213 W CB 1.097 30.825 29.460 0.448 0.000 1.228 213 W HN 0.056 nan 8.180 nan 0.000 0.499 214 V N 4.870 125.034 119.914 0.416 0.000 2.409 214 V HA 0.218 4.338 4.120 -0.000 0.000 0.291 214 V C -1.090 175.252 176.094 0.413 0.000 1.020 214 V CA -1.296 61.211 62.300 0.345 0.000 0.848 214 V CB 0.960 32.911 31.823 0.214 0.000 0.990 214 V HN 0.328 nan 8.190 nan 0.000 0.430 215 Y N 3.593 124.067 120.300 0.291 0.000 2.353 215 Y HA 0.595 5.145 4.550 -0.000 0.000 0.340 215 Y C 0.308 176.321 175.900 0.189 0.000 0.972 215 Y CA -0.222 58.049 58.100 0.284 0.000 1.157 215 Y CB 1.649 40.281 38.460 0.286 0.000 1.157 215 Y HN 0.565 nan 8.280 nan 0.000 0.495 216 S N 9.312 124.852 115.700 -0.267 0.000 2.259 216 S HA 0.297 4.767 4.470 -0.000 0.000 0.181 216 S C -2.821 171.633 174.600 -0.245 0.000 1.589 216 S CA -1.144 56.939 58.200 -0.194 0.000 1.234 216 S CB 0.573 63.781 63.200 0.014 0.000 1.119 216 S HN 0.543 nan 8.310 nan 0.000 0.458 217 P HA 0.159 nan 4.420 nan 0.000 0.272 217 P C -0.440 176.827 177.300 -0.055 0.000 1.240 217 P CA -0.317 62.631 63.100 -0.254 0.000 0.791 217 P CB 0.557 32.131 31.700 -0.210 0.000 0.978 218 D N -0.351 120.041 120.400 -0.013 0.000 2.350 218 D HA 0.284 4.924 4.640 -0.000 0.000 0.249 218 D C 1.268 177.629 176.300 0.102 0.000 1.119 218 D CA -0.213 53.858 54.000 0.119 0.000 0.886 218 D CB 0.603 41.534 40.800 0.219 0.000 1.195 218 D HN 0.281 nan 8.370 nan 0.000 0.437 219 A N 3.544 126.454 122.820 0.151 0.000 2.121 219 A HA -0.117 4.202 4.320 -0.000 0.000 0.218 219 A C 1.275 178.931 177.584 0.121 0.000 1.154 219 A CA 1.017 53.138 52.037 0.140 0.000 0.679 219 A CB -0.325 18.788 19.000 0.190 0.000 0.795 219 A HN 0.758 nan 8.150 nan 0.000 0.458 220 N N -0.776 118.009 118.700 0.141 0.000 2.238 220 N HA 0.133 4.873 4.740 -0.000 0.000 0.222 220 N C -0.295 175.262 175.510 0.077 0.000 1.133 220 N CA -0.184 52.943 53.050 0.127 0.000 0.854 220 N CB 0.523 39.109 38.487 0.166 0.000 1.041 220 N HN 0.125 nan 8.380 nan 0.000 0.510 221 R N 0.302 120.808 120.500 0.010 0.000 2.837 221 R HA 0.328 4.668 4.340 -0.000 0.000 0.271 221 R C -0.700 175.485 176.300 -0.192 0.000 0.993 221 R CA -0.662 55.364 56.100 -0.123 0.000 0.931 221 R CB 0.997 31.217 30.300 -0.134 0.000 1.206 221 R HN 0.020 nan 8.270 nan 0.000 0.474 222 D N 0.438 120.598 120.400 -0.401 0.000 2.380 222 D HA 0.201 4.841 4.640 -0.000 0.000 0.254 222 D C 0.355 176.381 176.300 -0.458 0.000 1.288 222 D CA 0.095 53.704 54.000 -0.652 0.000 1.008 222 D CB 0.213 40.223 40.800 -1.317 0.000 1.099 222 D HN 0.394 nan 8.370 nan 0.000 0.537 223 F N -1.838 118.138 119.950 0.044 0.000 3.074 223 F HA -0.228 4.299 4.527 -0.000 0.000 0.289 223 F C 1.453 177.374 175.800 0.202 0.000 0.863 223 F CA 0.104 58.170 58.000 0.111 0.000 1.121 223 F CB -2.320 36.778 39.000 0.163 0.000 1.169 223 F HN 0.281 nan 8.300 nan 0.000 0.570 224 K N -0.152 120.368 120.400 0.200 0.000 2.152 224 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 224 K C 1.986 178.774 176.600 0.313 0.000 1.048 224 K CA 1.950 58.353 56.287 0.193 0.000 0.933 224 K CB -0.240 32.319 32.500 0.099 0.000 0.721 224 K HN 0.687 nan 8.250 nan 0.000 0.447 225 T N -2.839 111.863 114.554 0.248 0.000 3.001 225 T HA 0.066 4.415 4.350 -0.000 0.000 0.251 225 T C 1.004 175.832 174.700 0.212 0.000 1.040 225 T CA 0.138 62.360 62.100 0.204 0.000 0.985 225 T CB 0.129 69.021 68.868 0.040 0.000 1.011 225 T HN -0.036 nan 8.240 nan 0.000 0.509 226 D N 1.172 121.702 120.400 0.217 0.000 2.178 226 D HA 0.026 4.666 4.640 -0.000 0.000 0.201 226 D C 0.881 177.168 176.300 -0.022 0.000 0.980 226 D CA 1.043 55.071 54.000 0.047 0.000 0.842 226 D CB -0.404 40.357 40.800 -0.064 0.000 0.948 226 D HN 0.476 nan 8.370 nan 0.000 0.472 227 F N -0.618 119.426 119.950 0.157 0.000 2.797 227 F HA 0.089 4.616 4.527 -0.000 0.000 0.302 227 F C 0.444 176.372 175.800 0.212 0.000 1.130 227 F CA -0.351 57.746 58.000 0.161 0.000 1.387 227 F CB -0.341 38.665 39.000 0.010 0.000 1.107 227 F HN -0.096 nan 8.300 nan 0.000 0.577 228 Y N 4.793 125.099 120.300 0.009 0.000 2.677 228 Y HA 0.062 4.612 4.550 -0.000 0.000 0.335 228 Y C -1.370 174.361 175.900 -0.281 0.000 1.162 228 Y CA -3.203 54.593 58.100 -0.506 0.000 1.483 228 Y CB 0.501 38.692 38.460 -0.449 0.000 1.209 228 Y HN -0.092 nan 8.280 nan 0.000 0.528 229 P HA 0.162 nan 4.420 nan 0.000 0.233 229 P C -0.045 176.990 177.300 -0.442 0.000 1.167 229 P CA 1.347 64.141 63.100 -0.510 0.000 0.770 229 P CB 0.325 31.611 31.700 -0.691 0.000 0.837 230 G N -0.755 107.467 108.800 -0.964 0.000 2.375 230 G HA2 0.135 4.095 3.960 -0.000 0.000 0.663 230 G HA3 0.135 4.095 3.960 -0.000 0.000 0.663 230 G C 0.605 175.111 174.900 -0.657 0.000 1.391 230 G CA -0.352 44.376 45.100 -0.620 0.000 0.949 230 G HN 0.075 nan 8.290 nan 0.000 0.646 231 A N 0.106 122.758 122.820 -0.280 0.000 2.070 231 A HA 0.219 4.539 4.320 -0.000 0.000 0.220 231 A C 2.459 179.866 177.584 -0.294 0.000 1.159 231 A CA 2.674 54.635 52.037 -0.126 0.000 0.656 231 A CB -0.335 18.664 19.000 -0.002 0.000 0.800 231 A HN 1.464 nan 8.150 nan 0.000 0.453 232 S N -1.693 113.659 115.700 -0.580 0.000 2.561 232 S HA 0.058 4.527 4.470 -0.000 0.000 0.225 232 S C 0.416 174.343 174.600 -1.122 0.000 0.977 232 S CA 0.623 58.312 58.200 -0.850 0.000 0.926 232 S CB -0.303 62.245 63.200 -1.087 0.000 0.769 232 S HN 0.775 nan 8.310 nan 0.000 0.533 233 Y N -0.502 119.502 120.300 -0.494 0.000 2.672 233 Y HA 0.464 5.014 4.550 -0.000 0.000 0.252 233 Y C -0.083 175.663 175.900 -0.256 0.000 1.132 233 Y CA -0.548 57.117 58.100 -0.726 0.000 1.228 233 Y CB 0.562 38.621 38.460 -0.668 0.000 1.310 233 Y HN -0.083 nan 8.280 nan 0.000 0.549 234 V N 0.838 120.744 119.914 -0.013 0.000 2.623 234 V HA 0.250 4.370 4.120 -0.000 0.000 0.304 234 V C -0.336 175.907 176.094 0.248 0.000 1.054 234 V CA -0.738 61.698 62.300 0.226 0.000 0.882 234 V CB 2.324 34.236 31.823 0.148 0.000 1.002 234 V HN 0.113 nan 8.190 nan 0.000 0.424 235 D N 2.880 123.494 120.400 0.356 0.000 2.338 235 D HA 0.295 4.934 4.640 -0.000 0.000 0.224 235 D C 0.279 176.730 176.300 0.252 0.000 0.967 235 D CA 1.191 55.361 54.000 0.284 0.000 0.896 235 D CB 1.115 42.106 40.800 0.319 0.000 1.028 235 D HN 0.388 nan 8.370 nan 0.000 0.493 236 I N 1.360 122.102 120.570 0.286 0.000 2.582 236 I HA 0.184 4.354 4.170 -0.000 0.000 0.292 236 I C -0.366 175.899 176.117 0.246 0.000 1.066 236 I CA -1.080 60.358 61.300 0.230 0.000 1.053 236 I CB 2.766 40.904 38.000 0.230 0.000 1.241 236 I HN -0.281 nan 8.210 nan 0.000 0.421 237 V N 1.957 121.978 119.914 0.180 0.000 2.850 237 V HA 1.090 5.210 4.120 -0.000 0.000 0.315 237 V C -0.028 176.022 176.094 -0.073 0.000 1.064 237 V CA -0.264 62.157 62.300 0.201 0.000 0.979 237 V CB 1.451 33.423 31.823 0.248 0.000 1.039 237 V HN 0.931 nan 8.190 nan 0.000 0.452 238 G N 1.629 110.353 108.800 -0.127 0.000 2.576 238 G HA2 0.577 4.537 3.960 -0.000 0.000 0.290 238 G HA3 0.577 4.537 3.960 -0.000 0.000 0.290 238 G C -1.918 172.816 174.900 -0.276 0.000 1.442 238 G CA -1.067 43.732 45.100 -0.502 0.000 0.792 238 G HN 0.876 nan 8.290 nan 0.000 0.491 239 L N 0.812 121.822 121.223 -0.355 0.000 2.307 239 L HA 0.394 4.734 4.340 -0.000 0.000 0.284 239 L C -0.912 175.984 176.870 0.043 0.000 1.023 239 L CA -0.963 53.837 54.840 -0.066 0.000 0.810 239 L CB 1.864 43.946 42.059 0.038 0.000 1.231 239 L HN 0.329 nan 8.230 nan 0.000 0.423 240 D N 3.351 123.814 120.400 0.104 0.000 2.339 240 D HA 0.422 5.062 4.640 -0.000 0.000 0.241 240 D C -0.196 176.220 176.300 0.192 0.000 1.183 240 D CA 0.222 54.320 54.000 0.162 0.000 0.859 240 D CB 1.566 42.505 40.800 0.233 0.000 1.067 240 D HN 0.511 nan 8.370 nan 0.000 0.484 241 A N 3.607 126.499 122.820 0.119 0.000 2.323 241 A HA 0.477 4.797 4.320 -0.000 0.000 0.305 241 A C -1.304 176.245 177.584 -0.058 0.000 1.275 241 A CA -0.702 51.467 52.037 0.220 0.000 0.804 241 A CB 0.265 19.526 19.000 0.434 0.000 1.152 241 A HN 0.447 nan 8.150 nan 0.000 0.487 242 Y N 2.419 122.790 120.300 0.119 0.000 2.328 242 Y HA 0.632 5.182 4.550 -0.000 0.000 0.337 242 Y C -0.199 175.734 175.900 0.055 0.000 0.966 242 Y CA -0.420 57.615 58.100 -0.109 0.000 1.136 242 Y CB 1.321 39.660 38.460 -0.202 0.000 1.170 242 Y HN 0.722 nan 8.280 nan 0.000 0.470 243 F N -0.788 119.217 119.950 0.092 0.000 2.741 243 F HA 0.505 5.032 4.527 -0.000 0.000 0.313 243 F C -0.044 175.876 175.800 0.200 0.000 1.153 243 F CA -1.097 56.977 58.000 0.124 0.000 0.931 243 F CB 1.236 40.293 39.000 0.095 0.000 1.335 243 F HN 0.156 nan 8.300 nan 0.000 0.460 244 Q N 0.001 120.040 119.800 0.398 0.000 2.387 244 Q HA 0.095 4.435 4.340 -0.000 0.000 0.212 244 Q C -0.590 175.636 176.000 0.377 0.000 0.925 244 Q CA 0.814 56.808 55.803 0.318 0.000 0.901 244 Q CB 0.247 29.099 28.738 0.190 0.000 1.020 244 Q HN 0.742 nan 8.270 nan 0.000 0.545 245 D N 0.309 120.941 120.400 0.387 0.000 2.412 245 D HA 0.366 5.006 4.640 -0.000 0.000 0.224 245 D C 0.330 176.705 176.300 0.125 0.000 1.093 245 D CA -0.217 53.936 54.000 0.254 0.000 0.850 245 D CB 1.315 42.221 40.800 0.175 0.000 1.046 245 D HN 0.062 nan 8.370 nan 0.000 0.507 246 A N 3.538 126.383 122.820 0.042 0.000 2.121 246 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 246 A C 0.957 178.306 177.584 -0.391 0.000 1.154 246 A CA 0.886 52.687 52.037 -0.393 0.000 0.679 246 A CB -0.486 18.338 19.000 -0.293 0.000 0.795 246 A HN 0.685 nan 8.150 nan 0.000 0.458 247 Y N -0.188 120.087 120.300 -0.041 0.000 2.468 247 Y HA 0.136 4.685 4.550 -0.000 0.000 0.268 247 Y C 1.574 177.475 175.900 0.002 0.000 1.177 247 Y CA 0.536 58.614 58.100 -0.037 0.000 1.265 247 Y CB 0.438 38.857 38.460 -0.069 0.000 1.103 247 Y HN 0.358 nan 8.280 nan 0.000 0.522 248 S N -1.226 114.544 115.700 0.117 0.000 2.941 248 S HA 0.325 4.795 4.470 -0.000 0.000 0.251 248 S C -0.216 174.434 174.600 0.083 0.000 1.029 248 S CA -0.488 57.774 58.200 0.103 0.000 1.062 248 S CB -0.990 62.266 63.200 0.092 0.000 0.977 248 S HN 0.153 nan 8.310 nan 0.000 0.552 249 I N 2.771 123.383 120.570 0.070 0.000 2.556 249 I HA 0.169 4.339 4.170 -0.000 0.000 0.284 249 I C 0.274 176.459 176.117 0.112 0.000 1.114 249 I CA -0.088 61.221 61.300 0.015 0.000 1.418 249 I CB 0.278 38.164 38.000 -0.190 0.000 1.394 249 I HN 0.313 nan 8.210 nan 0.000 0.552 250 N N 3.618 122.375 118.700 0.094 0.000 2.509 250 N HA 0.567 5.307 4.740 -0.000 0.000 0.287 250 N C 0.772 176.341 175.510 0.098 0.000 1.121 250 N CA 0.229 53.337 53.050 0.096 0.000 0.977 250 N CB 1.510 40.035 38.487 0.063 0.000 1.167 250 N HN 0.892 nan 8.380 nan 0.000 0.476 251 G N -0.060 108.796 108.800 0.093 0.000 2.231 251 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.206 251 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.206 251 G C 0.490 175.418 174.900 0.048 0.000 0.996 251 G CA -0.013 45.130 45.100 0.072 0.000 0.645 251 G HN 0.646 nan 8.290 nan 0.000 0.498 252 Y N 1.992 122.232 120.300 -0.100 0.000 2.145 252 Y HA -0.031 4.519 4.550 -0.000 0.000 0.286 252 Y C 2.369 178.111 175.900 -0.263 0.000 1.145 252 Y CA 2.496 60.393 58.100 -0.337 0.000 1.148 252 Y CB -0.017 38.306 38.460 -0.229 0.000 0.981 252 Y HN 0.239 nan 8.280 nan 0.000 0.507 253 D N 0.003 120.350 120.400 -0.088 0.000 2.097 253 D HA -0.202 4.437 4.640 -0.000 0.000 0.195 253 D C 2.116 178.308 176.300 -0.180 0.000 0.989 253 D CA 1.712 55.618 54.000 -0.156 0.000 0.827 253 D CB -0.442 40.350 40.800 -0.013 0.000 0.966 253 D HN 0.556 nan 8.370 nan 0.000 0.456 254 Q N -0.037 119.701 119.800 -0.104 0.000 2.061 254 Q HA -0.098 4.242 4.340 -0.000 0.000 0.204 254 Q C 2.503 178.434 176.000 -0.116 0.000 0.984 254 Q CA 0.877 56.631 55.803 -0.082 0.000 0.846 254 Q CB -0.083 28.640 28.738 -0.026 0.000 0.902 254 Q HN 0.322 nan 8.270 nan 0.000 0.421 255 L N 0.095 121.248 121.223 -0.116 0.000 2.131 255 L HA -0.104 4.236 4.340 -0.000 0.000 0.206 255 L C 2.669 179.448 176.870 -0.151 0.000 1.087 255 L CA 1.428 56.226 54.840 -0.070 0.000 0.767 255 L CB -0.711 41.427 42.059 0.132 0.000 0.917 255 L HN 0.390 nan 8.230 nan 0.000 0.441 256 T N -2.463 111.887 114.554 -0.341 0.000 2.915 256 T HA -0.082 4.268 4.350 -0.000 0.000 0.269 256 T C 1.852 176.417 174.700 -0.224 0.000 1.071 256 T CA 0.823 62.713 62.100 -0.350 0.000 1.132 256 T CB -0.294 68.176 68.868 -0.664 0.000 0.878 256 T HN 0.286 nan 8.240 nan 0.000 0.479 257 A N 1.393 124.089 122.820 -0.207 0.000 2.125 257 A HA 0.253 4.573 4.320 -0.000 0.000 0.219 257 A C 2.205 179.704 177.584 -0.142 0.000 1.156 257 A CA 0.705 52.653 52.037 -0.148 0.000 0.671 257 A CB -0.841 18.085 19.000 -0.125 0.000 0.794 257 A HN 0.603 nan 8.150 nan 0.000 0.459 258 L N -0.921 120.192 121.223 -0.184 0.000 2.610 258 L HA -0.023 4.317 4.340 -0.000 0.000 0.232 258 L C 0.091 176.895 176.870 -0.110 0.000 1.149 258 L CA -0.013 54.691 54.840 -0.226 0.000 0.872 258 L CB -0.574 41.203 42.059 -0.470 0.000 0.992 258 L HN 0.392 nan 8.230 nan 0.000 0.447 259 N N 0.648 119.301 118.700 -0.078 0.000 2.740 259 N HA -0.148 4.591 4.740 -0.000 0.000 0.248 259 N C -0.485 175.032 175.510 0.012 0.000 1.062 259 N CA 1.009 54.041 53.050 -0.030 0.000 0.704 259 N CB -0.795 37.680 38.487 -0.020 0.000 0.968 259 N HN 0.335 nan 8.380 nan 0.000 0.547 260 K N -0.134 120.279 120.400 0.022 0.000 2.328 260 K HA 0.538 4.858 4.320 -0.000 0.000 0.246 260 K C -2.392 174.259 176.600 0.085 0.000 0.955 260 K CA -1.698 54.634 56.287 0.074 0.000 0.817 260 K CB 1.418 33.989 32.500 0.119 0.000 1.208 260 K HN -0.177 nan 8.250 nan 0.000 0.432 261 P HA 0.018 nan 4.420 nan 0.000 0.265 261 P C -0.779 176.605 177.300 0.140 0.000 1.187 261 P CA 0.097 63.267 63.100 0.118 0.000 0.766 261 P CB 0.218 31.989 31.700 0.118 0.000 0.820 262 F N 2.455 122.400 119.950 -0.009 0.000 2.480 262 F HA 0.689 5.216 4.527 -0.000 0.000 0.329 262 F C -0.698 175.045 175.800 -0.095 0.000 1.091 262 F CA -0.534 57.429 58.000 -0.063 0.000 0.972 262 F CB 1.291 40.233 39.000 -0.097 0.000 1.150 262 F HN 0.417 nan 8.300 nan 0.000 0.467 263 A N 4.324 126.423 122.820 -1.202 0.000 2.556 263 A HA 0.660 4.980 4.320 -0.000 0.000 0.294 263 A C -1.948 174.897 177.584 -1.231 0.000 1.091 263 A CA -0.616 50.796 52.037 -1.042 0.000 0.704 263 A CB 0.697 18.927 19.000 -1.283 0.000 1.300 263 A HN 0.630 nan 8.150 nan 0.000 0.406 264 F N 2.026 121.712 119.950 -0.439 0.000 2.462 264 F HA 0.219 4.746 4.527 -0.000 0.000 0.354 264 F C 1.957 177.697 175.800 -0.100 0.000 1.192 264 F CA 0.626 58.556 58.000 -0.117 0.000 1.173 264 F CB 0.805 39.997 39.000 0.320 0.000 1.402 264 F HN 0.679 nan 8.300 nan 0.000 0.595 265 T N -1.416 113.093 114.554 -0.074 0.000 2.995 265 T HA 0.049 4.399 4.350 -0.000 0.000 0.269 265 T C 0.455 175.291 174.700 0.226 0.000 1.091 265 T CA 0.651 62.779 62.100 0.047 0.000 1.128 265 T CB -0.041 68.819 68.868 -0.013 0.000 0.891 265 T HN 0.446 nan 8.240 nan 0.000 0.492 266 E N -0.389 119.928 120.200 0.194 0.000 2.356 266 E HA 0.663 5.013 4.350 -0.000 0.000 0.275 266 E C -1.932 174.642 176.600 -0.043 0.000 0.904 266 E CA -0.916 55.583 56.400 0.163 0.000 0.757 266 E CB 3.206 32.975 29.700 0.115 0.000 1.232 266 E HN 0.048 nan 8.360 nan 0.000 0.442 267 V N 0.806 120.611 119.914 -0.183 0.000 3.012 267 V HA 0.935 5.055 4.120 -0.000 0.000 0.307 267 V C -1.017 174.699 176.094 -0.631 0.000 1.166 267 V CA 0.119 62.123 62.300 -0.494 0.000 0.974 267 V CB 1.906 33.476 31.823 -0.420 0.000 1.040 267 V HN 0.830 nan 8.190 nan 0.000 0.428 268 G N 4.976 113.180 108.800 -0.992 0.000 2.356 268 G HA2 0.526 4.485 3.960 -0.000 0.000 0.294 268 G HA3 0.526 4.485 3.960 -0.000 0.000 0.294 268 G C -3.532 170.781 174.900 -0.979 0.000 1.423 268 G CA -0.623 44.083 45.100 -0.657 0.000 0.806 268 G HN 0.640 nan 8.290 nan 0.000 0.527 269 P HA 0.076 nan 4.420 nan 0.000 0.268 269 P C 0.385 177.641 177.300 -0.074 0.000 1.205 269 P CA 0.051 62.679 63.100 -0.787 0.000 0.771 269 P CB 1.747 33.078 31.700 -0.614 0.000 0.858 270 Q N 2.410 122.184 119.800 -0.042 0.000 2.049 270 Q HA -0.066 4.273 4.340 -0.000 0.000 0.198 270 Q C 0.273 176.300 176.000 0.046 0.000 0.971 270 Q CA 1.399 57.240 55.803 0.063 0.000 0.833 270 Q CB -0.041 28.744 28.738 0.077 0.000 0.896 270 Q HN 0.588 nan 8.270 nan 0.000 0.434 271 T N -1.137 113.422 114.554 0.008 0.000 2.842 271 T HA 0.720 5.070 4.350 -0.000 0.000 0.308 271 T C -0.549 174.099 174.700 -0.086 0.000 1.041 271 T CA -0.511 61.572 62.100 -0.029 0.000 0.964 271 T CB 1.527 70.386 68.868 -0.015 0.000 0.972 271 T HN 0.299 nan 8.240 nan 0.000 0.460 272 A N 4.562 127.272 122.820 -0.185 0.000 2.410 272 A HA 0.562 4.882 4.320 -0.000 0.000 0.292 272 A C 0.027 177.486 177.584 -0.209 0.000 1.232 272 A CA -0.786 51.063 52.037 -0.313 0.000 0.893 272 A CB -0.748 17.838 19.000 -0.691 0.000 1.131 272 A HN 0.983 nan 8.150 nan 0.000 0.530 273 N N 1.611 120.234 118.700 -0.128 0.000 2.699 273 N HA 0.334 5.073 4.740 -0.000 0.000 0.271 273 N C 0.117 175.606 175.510 -0.033 0.000 1.216 273 N CA -0.096 52.905 53.050 -0.082 0.000 0.844 273 N CB 0.516 38.969 38.487 -0.057 0.000 1.462 273 N HN 0.479 nan 8.380 nan 0.000 0.555 274 G N 0.750 109.532 108.800 -0.029 0.000 2.390 274 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.265 274 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.265 274 G C 0.667 175.601 174.900 0.055 0.000 0.614 274 G CA 0.862 45.976 45.100 0.023 0.000 1.967 274 G HN 0.876 nan 8.290 nan 0.000 0.559 275 S N -0.104 115.640 115.700 0.073 0.000 2.728 275 S HA 0.235 4.705 4.470 -0.000 0.000 0.257 275 S C 0.449 175.108 174.600 0.098 0.000 1.060 275 S CA -0.656 57.587 58.200 0.072 0.000 1.126 275 S CB 0.085 63.310 63.200 0.041 0.000 1.099 275 S HN 0.405 nan 8.310 nan 0.000 0.617 276 F N 3.940 123.854 119.950 -0.059 0.000 2.543 276 F HA 0.441 4.968 4.527 -0.000 0.000 0.375 276 F C -0.024 175.706 175.800 -0.115 0.000 1.075 276 F CA -0.417 57.509 58.000 -0.125 0.000 1.225 276 F CB 0.497 39.362 39.000 -0.226 0.000 1.099 276 F HN 0.066 nan 8.300 nan 0.000 0.561 277 D N 5.878 125.952 120.400 -0.543 0.000 2.443 277 D HA 0.066 4.705 4.640 -0.000 0.000 0.221 277 D C 0.411 176.476 176.300 -0.392 0.000 1.097 277 D CA -0.123 53.706 54.000 -0.285 0.000 0.865 277 D CB 0.234 40.945 40.800 -0.149 0.000 1.034 277 D HN 0.642 nan 8.370 nan 0.000 0.511 278 Y N 1.486 121.760 120.300 -0.043 0.000 2.497 278 Y HA -0.212 4.338 4.550 -0.000 0.000 0.292 278 Y C 2.618 178.555 175.900 0.061 0.000 1.137 278 Y CA 1.203 59.352 58.100 0.081 0.000 1.285 278 Y CB 0.159 38.740 38.460 0.202 0.000 0.991 278 Y HN 0.439 nan 8.280 nan 0.000 0.556 279 S N -0.228 115.564 115.700 0.152 0.000 2.399 279 S HA -0.180 4.290 4.470 -0.000 0.000 0.231 279 S C 1.792 176.409 174.600 0.029 0.000 1.022 279 S CA 1.132 59.386 58.200 0.090 0.000 0.983 279 S CB -0.773 62.472 63.200 0.075 0.000 0.803 279 S HN 0.520 nan 8.310 nan 0.000 0.480 280 L N -0.516 120.705 121.223 -0.003 0.000 2.156 280 L HA 0.105 4.445 4.340 -0.000 0.000 0.208 280 L C 2.457 179.273 176.870 -0.089 0.000 1.095 280 L CA 1.154 55.992 54.840 -0.003 0.000 0.770 280 L CB -0.583 41.490 42.059 0.024 0.000 0.914 280 L HN 0.303 nan 8.230 nan 0.000 0.439 281 F N 0.973 120.799 119.950 -0.207 0.000 2.102 281 F HA -0.245 4.282 4.527 -0.000 0.000 0.298 281 F C 2.268 177.958 175.800 -0.184 0.000 1.105 281 F CA 1.461 59.346 58.000 -0.193 0.000 1.239 281 F CB -0.218 38.742 39.000 -0.067 0.000 0.991 281 F HN -0.064 nan 8.300 nan 0.000 0.474 282 I N 1.068 121.461 120.570 -0.295 0.000 2.315 282 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 282 I C 2.340 178.239 176.117 -0.363 0.000 1.117 282 I CA 1.479 62.553 61.300 -0.376 0.000 1.404 282 I CB -1.035 36.866 38.000 -0.164 0.000 1.071 282 I HN 0.337 nan 8.210 nan 0.000 0.419 283 N N 0.856 119.402 118.700 -0.256 0.000 2.120 283 N HA -0.198 4.542 4.740 -0.000 0.000 0.188 283 N C 1.891 177.218 175.510 -0.305 0.000 1.024 283 N CA 1.641 54.552 53.050 -0.231 0.000 0.852 283 N CB -0.027 38.426 38.487 -0.056 0.000 1.003 283 N HN 0.466 nan 8.380 nan 0.000 0.424 284 A N 1.322 123.874 122.820 -0.447 0.000 1.930 284 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 284 A C 2.346 179.628 177.584 -0.505 0.000 1.175 284 A CA 0.657 52.308 52.037 -0.643 0.000 0.627 284 A CB -0.554 17.873 19.000 -0.955 0.000 0.815 284 A HN 0.352 nan 8.150 nan 0.000 0.443 285 I N -0.221 120.127 120.570 -0.369 0.000 2.151 285 I HA -0.343 3.827 4.170 -0.000 0.000 0.243 285 I C 2.477 178.424 176.117 -0.285 0.000 1.080 285 I CA 1.874 63.071 61.300 -0.172 0.000 1.339 285 I CB -0.262 37.630 38.000 -0.180 0.000 1.039 285 I HN 0.317 nan 8.210 nan 0.000 0.409 286 K N 0.084 120.165 120.400 -0.532 0.000 2.097 286 K HA -0.194 4.125 4.320 -0.000 0.000 0.206 286 K C 2.155 178.545 176.600 -0.350 0.000 1.049 286 K CA 1.208 57.069 56.287 -0.709 0.000 0.933 286 K CB -0.147 31.783 32.500 -0.950 0.000 0.717 286 K HN 0.451 nan 8.250 nan 0.000 0.442 287 Q N -0.138 119.461 119.800 -0.335 0.000 2.096 287 Q HA -0.014 4.326 4.340 -0.000 0.000 0.197 287 Q C 1.873 177.674 176.000 -0.332 0.000 0.964 287 Q CA 1.032 56.685 55.803 -0.251 0.000 0.838 287 Q CB 0.307 28.954 28.738 -0.152 0.000 0.906 287 Q HN 0.275 nan 8.270 nan 0.000 0.444 288 R N -1.216 118.921 120.500 -0.605 0.000 2.412 288 R HA 0.103 4.443 4.340 -0.000 0.000 0.212 288 R C 0.009 175.592 176.300 -1.196 0.000 0.878 288 R CA 0.204 55.754 56.100 -0.916 0.000 1.022 288 R CB 0.879 30.337 30.300 -1.404 0.000 1.265 288 R HN 0.153 nan 8.270 nan 0.000 0.620 289 Y N 0.726 120.692 120.300 -0.557 0.000 2.516 289 Y HA 0.320 4.870 4.550 -0.000 0.000 0.341 289 Y C -1.945 173.825 175.900 -0.217 0.000 0.912 289 Y CA -2.700 54.853 58.100 -0.912 0.000 1.167 289 Y CB 0.492 38.747 38.460 -0.341 0.000 1.195 289 Y HN -0.039 nan 8.280 nan 0.000 0.610 290 P HA -0.150 nan 4.420 nan 0.000 0.220 290 P C 0.753 178.279 177.300 0.375 0.000 1.148 290 P CA 1.325 64.626 63.100 0.335 0.000 0.803 290 P CB 0.452 32.329 31.700 0.295 0.000 0.782 291 K N -0.550 120.093 120.400 0.407 0.000 2.504 291 K HA 0.038 4.357 4.320 -0.000 0.000 0.195 291 K C 0.444 177.294 176.600 0.416 0.000 1.036 291 K CA 0.292 56.779 56.287 0.333 0.000 0.984 291 K CB -0.616 32.027 32.500 0.238 0.000 0.788 291 K HN 0.121 nan 8.250 nan 0.000 0.488 292 T N 1.948 116.842 114.554 0.567 0.000 2.822 292 T HA -0.017 4.333 4.350 -0.000 0.000 0.288 292 T C 1.358 176.266 174.700 0.346 0.000 0.991 292 T CA 0.300 62.737 62.100 0.563 0.000 1.176 292 T CB 0.250 69.499 68.868 0.635 0.000 0.951 292 T HN 0.302 nan 8.240 nan 0.000 0.526 293 I N 0.754 121.465 120.570 0.236 0.000 3.854 293 I HA 0.371 4.541 4.170 -0.000 0.000 0.312 293 I C 0.076 176.377 176.117 0.307 0.000 1.273 293 I CA -0.305 61.120 61.300 0.207 0.000 1.298 293 I CB 0.264 38.366 38.000 0.170 0.000 1.071 293 I HN 0.631 nan 8.210 nan 0.000 0.428 294 Y N 0.800 121.219 120.300 0.198 0.000 2.677 294 Y HA 0.684 5.234 4.550 -0.000 0.000 0.334 294 Y C -1.706 174.390 175.900 0.326 0.000 1.196 294 Y CA -2.583 55.617 58.100 0.167 0.000 1.059 294 Y CB 0.604 39.113 38.460 0.081 0.000 1.315 294 Y HN 0.069 nan 8.280 nan 0.000 0.455 295 F N 1.654 121.936 119.950 0.552 0.000 2.563 295 F HA 0.826 5.352 4.527 -0.000 0.000 0.316 295 F C -2.019 174.117 175.800 0.560 0.000 1.076 295 F CA -1.651 56.671 58.000 0.537 0.000 0.921 295 F CB 1.945 41.323 39.000 0.630 0.000 1.209 295 F HN 0.621 nan 8.300 nan 0.000 0.462 296 L N 3.550 125.167 121.223 0.656 0.000 2.366 296 L HA 0.808 5.147 4.340 -0.000 0.000 0.266 296 L C -0.420 176.754 176.870 0.507 0.000 1.010 296 L CA -0.432 54.701 54.840 0.488 0.000 0.879 296 L CB 0.713 43.035 42.059 0.438 0.000 1.228 296 L HN 1.014 nan 8.230 nan 0.000 0.439 297 A N 4.786 127.935 122.820 0.549 0.000 2.388 297 A HA 0.213 4.533 4.320 -0.000 0.000 0.257 297 A C -0.148 177.698 177.584 0.437 0.000 1.095 297 A CA -0.481 51.816 52.037 0.434 0.000 0.791 297 A CB 0.276 19.482 19.000 0.342 0.000 1.029 297 A HN 0.815 nan 8.150 nan 0.000 0.489 298 W N 2.208 123.630 121.300 0.204 0.000 1.992 298 W HA 0.074 4.734 4.660 -0.000 0.000 0.360 298 W C 0.415 177.144 176.519 0.351 0.000 1.369 298 W CA 0.061 57.556 57.345 0.250 0.000 1.403 298 W CB 0.699 30.225 29.460 0.109 0.000 1.215 298 W HN 1.013 nan 8.180 nan 0.000 0.643 299 N N 0.909 119.733 118.700 0.208 0.000 2.645 299 N HA 0.134 4.874 4.740 -0.000 0.000 0.308 299 N C 0.129 175.912 175.510 0.454 0.000 1.335 299 N CA 0.162 53.338 53.050 0.211 0.000 0.909 299 N CB -0.438 38.020 38.487 -0.050 0.000 1.109 299 N HN 0.466 nan 8.380 nan 0.000 0.555 300 D N -0.846 119.720 120.400 0.278 0.000 3.321 300 D HA -0.233 4.407 4.640 -0.000 0.000 0.178 300 D C 0.909 177.292 176.300 0.139 0.000 1.208 300 D CA 2.015 56.159 54.000 0.241 0.000 1.074 300 D CB -0.972 40.050 40.800 0.369 0.000 0.560 300 D HN 0.757 nan 8.370 nan 0.000 0.618 301 E N -0.358 119.774 120.200 -0.114 0.000 2.409 301 E HA -0.083 4.267 4.350 -0.000 0.000 0.198 301 E C 1.722 178.119 176.600 -0.338 0.000 1.024 301 E CA 0.897 57.079 56.400 -0.363 0.000 0.861 301 E CB -0.121 29.165 29.700 -0.690 0.000 0.788 301 E HN 0.434 nan 8.360 nan 0.000 0.521 302 W N 0.718 122.096 121.300 0.129 0.000 3.003 302 W HA 0.258 4.918 4.660 -0.000 0.000 0.257 302 W C 0.837 177.468 176.519 0.187 0.000 1.308 302 W CA -0.055 57.363 57.345 0.122 0.000 1.529 302 W CB -0.200 29.413 29.460 0.254 0.000 1.115 302 W HN -0.054 nan 8.180 nan 0.000 0.659 303 S N 1.406 117.313 115.700 0.344 0.000 2.560 303 S HA 0.045 4.515 4.470 -0.000 0.000 0.284 303 S C -1.148 173.575 174.600 0.204 0.000 1.327 303 S CA -0.930 57.417 58.200 0.245 0.000 1.055 303 S CB 1.365 64.662 63.200 0.162 0.000 0.868 303 S HN -0.222 nan 8.310 nan 0.000 0.506 304 P HA -0.086 nan 4.420 nan 0.000 0.218 304 P C 1.066 178.422 177.300 0.092 0.000 1.146 304 P CA 1.476 64.541 63.100 -0.059 0.000 0.813 304 P CB -0.038 31.507 31.700 -0.259 0.000 0.778 305 A N -0.676 122.179 122.820 0.058 0.000 2.121 305 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 305 A C 1.698 179.319 177.584 0.061 0.000 1.154 305 A CA 1.676 53.738 52.037 0.040 0.000 0.679 305 A CB -1.048 17.958 19.000 0.009 0.000 0.795 305 A HN 0.248 nan 8.150 nan 0.000 0.458 306 V N -3.894 116.072 119.914 0.086 0.000 3.159 306 V HA 0.372 4.492 4.120 -0.000 0.000 0.333 306 V C -0.192 175.962 176.094 0.101 0.000 1.424 306 V CA -0.737 61.605 62.300 0.070 0.000 1.125 306 V CB -0.788 31.055 31.823 0.034 0.000 1.075 306 V HN 0.334 nan 8.190 nan 0.000 0.482 307 N N 0.765 119.571 118.700 0.177 0.000 2.701 307 N HA 0.509 5.249 4.740 -0.000 0.000 0.290 307 N C -0.876 174.777 175.510 0.239 0.000 1.338 307 N CA -0.811 52.382 53.050 0.240 0.000 0.799 307 N CB 2.028 40.762 38.487 0.412 0.000 1.491 307 N HN 0.254 nan 8.380 nan 0.000 0.540 308 K N -0.208 120.331 120.400 0.233 0.000 2.185 308 K HA 0.353 4.673 4.320 -0.000 0.000 0.271 308 K C 0.644 177.391 176.600 0.245 0.000 1.013 308 K CA 0.079 56.474 56.287 0.179 0.000 0.943 308 K CB 0.612 33.175 32.500 0.106 0.000 0.998 308 K HN 0.805 nan 8.250 nan 0.000 0.468 309 G N 0.940 109.858 108.800 0.197 0.000 2.136 309 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.242 309 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.242 309 G C 0.872 175.930 174.900 0.264 0.000 0.989 309 G CA 0.323 45.551 45.100 0.213 0.000 0.682 309 G HN 0.691 nan 8.290 nan 0.000 0.522 310 A N 0.187 123.153 122.820 0.244 0.000 1.908 310 A HA 0.163 4.483 4.320 -0.000 0.000 0.218 310 A C 2.644 180.400 177.584 0.287 0.000 1.181 310 A CA 2.722 54.902 52.037 0.237 0.000 0.627 310 A CB -0.647 18.436 19.000 0.138 0.000 0.818 310 A HN 1.014 nan 8.150 nan 0.000 0.445 311 S N -0.290 115.561 115.700 0.251 0.000 2.355 311 S HA 0.007 4.477 4.470 -0.000 0.000 0.222 311 S C 2.342 177.170 174.600 0.380 0.000 1.031 311 S CA 1.105 59.516 58.200 0.352 0.000 0.993 311 S CB -0.488 62.879 63.200 0.279 0.000 0.859 311 S HN 0.804 nan 8.310 nan 0.000 0.453 312 A N 1.394 124.370 122.820 0.260 0.000 1.908 312 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 312 A C 2.124 179.833 177.584 0.209 0.000 1.181 312 A CA 1.447 53.611 52.037 0.212 0.000 0.627 312 A CB -0.733 18.355 19.000 0.147 0.000 0.818 312 A HN 0.418 nan 8.150 nan 0.000 0.445 313 L N -1.834 119.525 121.223 0.227 0.000 1.994 313 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 313 L C 2.239 179.194 176.870 0.142 0.000 1.071 313 L CA 2.032 56.978 54.840 0.176 0.000 0.745 313 L CB -0.719 41.455 42.059 0.191 0.000 0.892 313 L HN 0.444 nan 8.230 nan 0.000 0.431 314 Y N -1.425 118.942 120.300 0.111 0.000 2.457 314 Y HA -0.046 4.504 4.550 -0.000 0.000 0.292 314 Y C 2.135 177.943 175.900 -0.153 0.000 1.125 314 Y CA 1.123 59.222 58.100 -0.002 0.000 1.254 314 Y CB -0.034 38.360 38.460 -0.110 0.000 1.012 314 Y HN 0.332 nan 8.280 nan 0.000 0.555 315 H N -1.225 117.998 119.070 0.255 0.000 2.586 315 H HA 0.048 4.604 4.556 -0.000 0.000 0.273 315 H C 0.158 175.579 175.328 0.154 0.000 0.997 315 H CA -0.017 56.142 56.048 0.186 0.000 1.177 315 H CB 0.079 29.933 29.762 0.152 0.000 1.471 315 H HN 0.269 nan 8.280 nan 0.000 0.538 316 D N 1.430 121.963 120.400 0.222 0.000 2.472 316 D HA -0.079 4.561 4.640 -0.000 0.000 0.237 316 D C 1.327 177.758 176.300 0.220 0.000 1.141 316 D CA 0.401 54.510 54.000 0.181 0.000 0.875 316 D CB 1.292 42.169 40.800 0.128 0.000 1.192 316 D HN 0.256 nan 8.370 nan 0.000 0.450 317 S N 2.968 118.806 115.700 0.229 0.000 2.419 317 S HA -0.195 4.275 4.470 -0.000 0.000 0.235 317 S C 1.582 176.400 174.600 0.362 0.000 1.019 317 S CA 0.496 58.858 58.200 0.271 0.000 0.982 317 S CB -0.305 63.057 63.200 0.269 0.000 0.789 317 S HN 0.637 nan 8.310 nan 0.000 0.490 318 W N 2.549 123.890 121.300 0.069 0.000 2.770 318 W HA 0.338 4.998 4.660 -0.000 0.000 0.256 318 W C 0.651 177.221 176.519 0.085 0.000 1.291 318 W CA -0.221 57.165 57.345 0.067 0.000 1.396 318 W CB -1.098 28.397 29.460 0.058 0.000 1.114 318 W HN 0.128 nan 8.180 nan 0.000 0.637 319 T N 2.376 117.114 114.554 0.306 0.000 2.832 319 T HA 0.354 4.704 4.350 -0.000 0.000 0.296 319 T C -0.470 174.324 174.700 0.156 0.000 0.968 319 T CA -0.250 61.982 62.100 0.220 0.000 1.107 319 T CB 1.289 70.258 68.868 0.169 0.000 0.916 319 T HN -0.242 nan 8.240 nan 0.000 0.517 320 L N 4.263 125.565 121.223 0.131 0.000 2.325 320 L HA 0.483 4.823 4.340 -0.000 0.000 0.281 320 L C -0.355 176.584 176.870 0.116 0.000 1.004 320 L CA -0.595 54.325 54.840 0.134 0.000 0.823 320 L CB 0.936 43.091 42.059 0.160 0.000 1.236 320 L HN 0.665 nan 8.230 nan 0.000 0.415 321 N N 3.219 121.995 118.700 0.127 0.000 2.563 321 N HA 0.334 5.074 4.740 -0.000 0.000 0.288 321 N C -1.093 174.492 175.510 0.125 0.000 1.246 321 N CA -0.991 52.144 53.050 0.142 0.000 0.946 321 N CB 0.968 39.565 38.487 0.183 0.000 1.213 321 N HN 0.453 nan 8.380 nan 0.000 0.578 322 K N 0.233 120.704 120.400 0.118 0.000 2.524 322 K HA -0.014 4.306 4.320 -0.000 0.000 0.279 322 K C 0.728 177.334 176.600 0.010 0.000 0.993 322 K CA 1.128 57.438 56.287 0.038 0.000 1.030 322 K CB -0.140 32.327 32.500 -0.055 0.000 0.891 322 K HN 0.780 nan 8.250 nan 0.000 0.488 323 G N 3.361 112.158 108.800 -0.006 0.000 2.199 323 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.254 323 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.254 323 G C 0.394 175.326 174.900 0.052 0.000 0.982 323 G CA 0.503 45.604 45.100 0.002 0.000 0.632 323 G HN 0.773 nan 8.290 nan 0.000 0.529 324 E N -0.464 119.783 120.200 0.079 0.000 2.481 324 E HA 0.396 4.746 4.350 -0.000 0.000 0.198 324 E C 2.139 178.812 176.600 0.122 0.000 1.027 324 E CA -0.210 56.252 56.400 0.105 0.000 0.900 324 E CB 0.303 30.076 29.700 0.121 0.000 0.993 324 E HN 0.614 nan 8.360 nan 0.000 0.482 325 I N -0.245 120.354 120.570 0.047 0.000 2.277 325 I HA -0.078 4.091 4.170 -0.000 0.000 0.243 325 I C 0.514 176.367 176.117 -0.441 0.000 1.094 325 I CA 0.790 61.958 61.300 -0.220 0.000 1.393 325 I CB 0.156 37.934 38.000 -0.369 0.000 1.078 325 I HN 0.069 nan 8.210 nan 0.000 0.417 326 W N 1.348 122.511 121.300 -0.228 0.000 2.417 326 W HA 0.293 4.953 4.660 -0.000 0.000 0.317 326 W C 0.171 176.626 176.519 -0.108 0.000 1.121 326 W CA -0.460 56.759 57.345 -0.210 0.000 1.208 326 W CB 0.313 29.617 29.460 -0.260 0.000 1.253 326 W HN -0.133 nan 8.180 nan 0.000 0.533 327 N N 2.217 121.003 118.700 0.144 0.000 2.699 327 N HA 0.401 5.141 4.740 -0.000 0.000 0.232 327 N C 0.530 176.101 175.510 0.103 0.000 1.027 327 N CA 0.806 53.917 53.050 0.101 0.000 0.920 327 N CB 0.221 38.752 38.487 0.074 0.000 1.148 327 N HN 0.704 nan 8.380 nan 0.000 0.509 328 G N 3.944 112.787 108.800 0.073 0.000 2.561 328 G HA2 -0.369 3.590 3.960 -0.000 0.000 0.289 328 G HA3 -0.369 3.590 3.960 -0.000 0.000 0.289 328 G C 0.316 175.239 174.900 0.038 0.000 1.169 328 G CA 0.609 45.727 45.100 0.029 0.000 0.980 328 G HN 0.675 nan 8.290 nan 0.000 0.550 329 D N 0.698 121.124 120.400 0.044 0.000 2.328 329 D HA 0.420 5.060 4.640 -0.000 0.000 0.221 329 D C 0.840 177.292 176.300 0.253 0.000 1.072 329 D CA 0.968 54.986 54.000 0.030 0.000 0.850 329 D CB 0.257 41.050 40.800 -0.012 0.000 0.922 329 D HN 0.542 nan 8.370 nan 0.000 0.516 330 S N -0.504 115.408 115.700 0.353 0.000 2.546 330 S HA 0.440 4.910 4.470 -0.000 0.000 0.274 330 S C -0.154 174.497 174.600 0.084 0.000 1.121 330 S CA -0.924 57.458 58.200 0.303 0.000 0.887 330 S CB 1.782 65.058 63.200 0.126 0.000 1.094 330 S HN 0.117 nan 8.310 nan 0.000 0.474 331 L N 2.438 123.423 121.223 -0.396 0.000 2.506 331 L HA 0.146 4.485 4.340 -0.000 0.000 0.281 331 L C 1.262 178.009 176.870 -0.205 0.000 1.228 331 L CA -0.218 54.185 54.840 -0.728 0.000 0.850 331 L CB -0.023 41.378 42.059 -1.097 0.000 1.110 331 L HN 0.816 nan 8.230 nan 0.000 0.496 332 T N 0.423 114.946 114.554 -0.051 0.000 2.932 332 T HA 0.166 4.515 4.350 -0.000 0.000 0.312 332 T C -2.301 172.562 174.700 0.272 0.000 1.071 332 T CA -1.415 60.788 62.100 0.171 0.000 1.128 332 T CB 0.198 69.213 68.868 0.245 0.000 0.984 332 T HN 0.321 nan 8.240 nan 0.000 0.549 333 P HA 0.111 nan 4.420 nan 0.000 0.261 333 P C 0.021 177.368 177.300 0.079 0.000 1.173 333 P CA -0.009 63.151 63.100 0.099 0.000 0.760 333 P CB 0.122 31.855 31.700 0.054 0.000 0.783 334 I N 2.740 123.334 120.570 0.039 0.000 2.648 334 I HA 0.005 4.174 4.170 -0.000 0.000 0.284 334 I C 0.285 176.369 176.117 -0.055 0.000 1.153 334 I CA 0.163 61.421 61.300 -0.070 0.000 1.426 334 I CB 0.429 38.321 38.000 -0.180 0.000 1.381 334 I HN 0.021 nan 8.210 nan 0.000 0.571 335 V N 6.807 126.693 119.914 -0.045 0.000 2.417 335 V HA 0.286 4.406 4.120 -0.000 0.000 0.291 335 V C 0.309 176.454 176.094 0.086 0.000 1.024 335 V CA -0.778 61.521 62.300 -0.001 0.000 0.861 335 V CB 1.398 33.205 31.823 -0.027 0.000 0.985 335 V HN 0.616 nan 8.190 nan 0.000 0.436 336 E N 0.000 120.254 120.200 0.090 0.000 2.725 336 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 336 E CA 0.000 56.489 56.400 0.149 0.000 0.976 336 E CB 0.000 29.770 29.700 0.116 0.000 0.812 336 E HN 0.000 nan 8.360 nan 0.000 0.440