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 3i22_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEEML DATA SEQUENCE A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.271 176.300 -0.048 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 E N 0.108 120.267 120.200 -0.068 0.000 2.446 2 E HA 0.729 5.079 4.350 -0.000 0.000 0.267 2 E C -1.555 174.964 176.600 -0.134 0.000 0.955 2 E CA -1.205 55.135 56.400 -0.099 0.000 0.842 2 E CB 2.083 31.741 29.700 -0.070 0.000 1.504 2 E HN 0.230 nan 8.360 nan 0.000 0.438 3 L N 1.837 122.971 121.223 -0.148 0.000 2.384 3 L HA 0.274 4.614 4.340 -0.000 0.000 0.261 3 L C -1.262 175.544 176.870 -0.106 0.000 1.024 3 L CA -0.498 54.246 54.840 -0.159 0.000 0.899 3 L CB 1.301 43.220 42.059 -0.234 0.000 1.243 3 L HN 0.281 nan 8.230 nan 0.000 0.449 4 V N 5.026 124.891 119.914 -0.081 0.000 2.599 4 V HA 0.010 4.130 4.120 -0.000 0.000 0.300 4 V C 1.116 177.171 176.094 -0.064 0.000 1.034 4 V CA 0.146 62.408 62.300 -0.062 0.000 1.115 4 V CB 0.343 32.136 31.823 -0.050 0.000 0.934 4 V HN 0.558 nan 8.190 nan 0.000 0.485 5 L N 4.229 125.419 121.223 -0.056 0.000 2.598 5 L HA 0.245 4.585 4.340 -0.000 0.000 0.202 5 L C 1.957 178.789 176.870 -0.064 0.000 1.190 5 L CA -0.194 54.610 54.840 -0.060 0.000 0.869 5 L CB -0.132 41.900 42.059 -0.045 0.000 1.529 5 L HN 0.654 nan 8.230 nan 0.000 0.520 6 K N 0.456 120.811 120.400 -0.076 0.000 1.980 6 K HA -0.234 4.086 4.320 -0.000 0.000 0.223 6 K C 0.383 176.950 176.600 -0.054 0.000 1.052 6 K CA 2.674 58.910 56.287 -0.084 0.000 0.974 6 K CB -0.074 32.367 32.500 -0.099 0.000 0.734 6 K HN 0.918 nan 8.250 nan 0.000 0.447 7 D N -3.122 117.256 120.400 -0.037 0.000 2.557 7 D HA 0.137 4.777 4.640 -0.000 0.000 0.317 7 D C 0.677 176.967 176.300 -0.017 0.000 1.403 7 D CA 0.306 54.291 54.000 -0.025 0.000 0.886 7 D CB -0.114 40.674 40.800 -0.020 0.000 1.363 7 D HN 0.249 nan 8.370 nan 0.000 0.458 8 A N 0.579 123.390 122.820 -0.015 0.000 2.067 8 A HA 0.073 4.393 4.320 -0.000 0.000 0.217 8 A C 1.707 179.283 177.584 -0.013 0.000 1.156 8 A CA 1.537 53.568 52.037 -0.009 0.000 0.683 8 A CB -0.361 18.637 19.000 -0.004 0.000 0.808 8 A HN 0.134 nan 8.150 nan 0.000 0.455 9 Q N -1.426 118.362 119.800 -0.020 0.000 2.284 9 Q HA -0.224 4.116 4.340 -0.000 0.000 0.205 9 Q C 1.092 177.078 176.000 -0.022 0.000 0.682 9 Q CA 1.479 57.269 55.803 -0.022 0.000 1.401 9 Q CB -2.545 26.182 28.738 -0.018 0.000 1.643 9 Q HN 0.528 nan 8.270 nan 0.000 0.717 10 S N -0.405 115.283 115.700 -0.020 0.000 2.465 10 S HA 0.225 4.695 4.470 -0.000 0.000 0.241 10 S C 1.113 175.697 174.600 -0.026 0.000 1.000 10 S CA 1.109 59.298 58.200 -0.018 0.000 0.964 10 S CB -0.755 62.438 63.200 -0.012 0.000 0.763 10 S HN 1.340 nan 8.310 nan 0.000 0.512 11 A N 0.187 122.986 122.820 -0.035 0.000 6.359 11 A HA -0.126 4.194 4.320 -0.000 0.000 0.256 11 A C 0.401 177.955 177.584 -0.050 0.000 2.122 11 A CA 0.868 52.877 52.037 -0.048 0.000 0.707 11 A CB -1.206 17.766 19.000 -0.046 0.000 1.048 11 A HN 0.812 nan 8.150 nan 0.000 0.373 12 L N -2.122 119.062 121.223 -0.066 0.000 4.117 12 L HA 0.351 4.691 4.340 -0.000 0.000 0.403 12 L C 0.545 177.370 176.870 -0.075 0.000 1.051 12 L CA 2.388 57.189 54.840 -0.065 0.000 1.521 12 L CB -0.355 41.659 42.059 -0.074 0.000 1.894 12 L HN 2.023 nan 8.230 nan 0.000 0.632 13 T N 0.243 114.741 114.554 -0.093 0.000 0.559 13 T HA -0.007 4.343 4.350 -0.000 0.000 0.772 13 T C -0.465 174.167 174.700 -0.114 0.000 0.992 13 T CA 0.885 62.932 62.100 -0.088 0.000 4.066 13 T CB -1.020 67.819 68.868 -0.049 0.000 2.296 13 T HN 0.797 nan 8.240 nan 0.000 0.396 14 V N 0.844 120.671 119.914 -0.145 0.000 2.656 14 V HA 0.900 5.020 4.120 -0.000 0.000 0.307 14 V C 0.590 176.680 176.094 -0.006 0.000 1.051 14 V CA -0.589 61.628 62.300 -0.138 0.000 0.893 14 V CB 2.188 33.718 31.823 -0.488 0.000 0.999 14 V HN 1.282 nan 8.190 nan 0.000 0.426 15 S N 1.089 116.830 115.700 0.068 0.000 2.546 15 S HA 0.055 4.525 4.470 -0.000 0.000 0.290 15 S C 0.860 175.531 174.600 0.118 0.000 1.290 15 S CA 0.568 58.816 58.200 0.081 0.000 1.069 15 S CB 0.840 64.088 63.200 0.080 0.000 0.846 15 S HN 1.134 nan 8.310 nan 0.000 0.495 16 E N 2.577 122.824 120.200 0.079 0.000 2.396 16 E HA -0.150 4.200 4.350 -0.000 0.000 0.200 16 E C 1.676 178.324 176.600 0.080 0.000 1.023 16 E CA 1.771 58.219 56.400 0.080 0.000 0.857 16 E CB -0.523 29.206 29.700 0.048 0.000 0.775 16 E HN 0.928 nan 8.360 nan 0.000 0.525 17 T N -2.903 111.695 114.554 0.074 0.000 2.684 17 T HA -0.138 4.212 4.350 -0.000 0.000 0.253 17 T C 1.948 176.673 174.700 0.042 0.000 1.057 17 T CA 1.528 63.658 62.100 0.051 0.000 1.162 17 T CB -1.111 67.781 68.868 0.041 0.000 0.868 17 T HN 0.207 nan 8.240 nan 0.000 0.409 18 T N -1.336 113.255 114.554 0.061 0.000 3.219 18 T HA 0.363 4.713 4.350 -0.000 0.000 0.249 18 T C -0.324 174.310 174.700 -0.111 0.000 1.099 18 T CA -0.497 61.593 62.100 -0.017 0.000 0.988 18 T CB -0.887 67.987 68.868 0.011 0.000 0.999 18 T HN 0.304 nan 8.240 nan 0.000 0.550 19 F N 0.609 120.559 119.950 0.001 0.000 2.915 19 F HA 0.553 5.080 4.527 0.000 0.000 0.350 19 F C 0.428 176.227 175.800 -0.001 0.000 1.248 19 F CA -0.566 57.432 58.000 -0.003 0.000 1.084 19 F CB 1.740 40.736 39.000 -0.006 0.000 1.391 19 F HN 0.245 nan 8.300 nan 0.000 0.548 20 G N 3.500 112.379 108.800 0.132 0.000 2.867 20 G HA2 0.116 4.076 3.960 -0.000 0.000 0.182 20 G HA3 0.116 4.076 3.960 -0.000 0.000 0.182 20 G C -1.037 173.892 174.900 0.048 0.000 1.029 20 G CA -0.706 44.449 45.100 0.091 0.000 1.093 20 G HN 0.725 nan 8.290 nan 0.000 0.585 21 R N -0.572 119.946 120.500 0.030 0.000 2.781 21 R HA 0.744 5.084 4.340 -0.000 0.000 0.269 21 R C -0.874 175.454 176.300 0.045 0.000 1.025 21 R CA -1.176 54.941 56.100 0.028 0.000 0.914 21 R CB 0.842 31.149 30.300 0.012 0.000 1.236 21 R HN 0.018 nan 8.270 nan 0.000 0.465 22 D N 0.190 120.624 120.400 0.055 0.000 2.312 22 D HA 0.030 4.670 4.640 -0.000 0.000 0.244 22 D C -0.679 175.724 176.300 0.173 0.000 1.328 22 D CA 0.286 54.341 54.000 0.091 0.000 0.965 22 D CB 0.287 41.125 40.800 0.064 0.000 1.140 22 D HN 0.282 nan 8.370 nan 0.000 0.523 23 F N 1.237 121.177 119.950 -0.016 0.000 2.453 23 F HA 0.214 4.741 4.527 -0.000 0.000 0.358 23 F C -0.232 175.560 175.800 -0.012 0.000 1.129 23 F CA -1.027 56.963 58.000 -0.017 0.000 1.200 23 F CB -0.377 38.615 39.000 -0.013 0.000 1.431 23 F HN -0.065 nan 8.300 nan 0.000 0.503 24 N N 4.623 123.225 118.700 -0.163 0.000 2.454 24 N HA -0.067 4.673 4.740 -0.000 0.000 0.285 24 N C 1.457 176.705 175.510 -0.437 0.000 1.233 24 N CA 0.336 53.246 53.050 -0.233 0.000 1.036 24 N CB 0.286 38.705 38.487 -0.113 0.000 1.423 24 N HN 0.746 nan 8.380 nan 0.000 0.495 25 E N 2.015 121.879 120.200 -0.561 0.000 2.085 25 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 25 E C 1.486 177.931 176.600 -0.258 0.000 0.994 25 E CA 1.171 57.230 56.400 -0.569 0.000 0.801 25 E CB 0.242 29.697 29.700 -0.408 0.000 0.743 25 E HN 0.623 nan 8.360 nan 0.000 0.453 26 A N 0.670 123.386 122.820 -0.173 0.000 1.929 26 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 26 A C 2.060 179.627 177.584 -0.029 0.000 1.176 26 A CA 0.984 52.975 52.037 -0.076 0.000 0.628 26 A CB -0.452 18.508 19.000 -0.067 0.000 0.816 26 A HN 0.345 nan 8.150 nan 0.000 0.444 27 L N 0.595 121.778 121.223 -0.066 0.000 2.072 27 L HA -0.082 4.258 4.340 -0.000 0.000 0.205 27 L C 2.477 179.331 176.870 -0.027 0.000 1.079 27 L CA 2.369 57.186 54.840 -0.038 0.000 0.752 27 L CB -0.492 41.538 42.059 -0.048 0.000 0.906 27 L HN 0.348 nan 8.230 nan 0.000 0.436 28 V N -3.068 116.807 119.914 -0.065 0.000 2.548 28 V HA -0.221 3.899 4.120 -0.000 0.000 0.249 28 V C 2.483 178.587 176.094 0.018 0.000 1.055 28 V CA 1.888 64.169 62.300 -0.032 0.000 1.065 28 V CB -1.350 30.441 31.823 -0.054 0.000 0.681 28 V HN 0.615 nan 8.190 nan 0.000 0.462 29 H N 0.305 119.332 119.070 -0.071 0.000 2.462 29 H HA -0.019 4.537 4.556 -0.000 0.000 0.292 29 H C 2.308 177.635 175.328 -0.002 0.000 1.049 29 H CA 1.932 57.960 56.048 -0.033 0.000 1.334 29 H CB 0.009 29.739 29.762 -0.053 0.000 1.404 29 H HN 0.587 nan 8.280 nan 0.000 0.544 30 Q N 0.425 120.266 119.800 0.069 0.000 2.436 30 Q HA -0.051 4.289 4.340 -0.000 0.000 0.209 30 Q C 1.364 177.383 176.000 0.033 0.000 0.965 30 Q CA 1.182 57.012 55.803 0.045 0.000 0.910 30 Q CB 0.322 29.088 28.738 0.045 0.000 0.980 30 Q HN 0.520 nan 8.270 nan 0.000 0.491 31 V N -3.152 116.782 119.914 0.034 0.000 3.477 31 V HA 0.140 4.260 4.120 -0.000 0.000 0.297 31 V C 1.185 177.350 176.094 0.119 0.000 1.433 31 V CA 0.459 62.813 62.300 0.091 0.000 1.052 31 V CB 0.619 32.509 31.823 0.113 0.000 0.895 31 V HN 0.228 nan 8.190 nan 0.000 0.438 32 V N -3.162 116.761 119.914 0.014 0.000 3.307 32 V HA 0.311 4.431 4.120 -0.000 0.000 0.244 32 V C 1.960 178.028 176.094 -0.044 0.000 1.196 32 V CA 1.153 63.447 62.300 -0.009 0.000 1.132 32 V CB 0.197 31.963 31.823 -0.096 0.000 0.875 32 V HN 0.166 nan 8.190 nan 0.000 0.468 33 V N 1.286 121.107 119.914 -0.156 0.000 2.951 33 V HA 0.202 4.322 4.120 -0.000 0.000 0.255 33 V C 2.926 179.019 176.094 -0.000 0.000 1.088 33 V CA 1.610 63.842 62.300 -0.114 0.000 1.109 33 V CB -0.247 31.454 31.823 -0.204 0.000 0.724 33 V HN 0.582 nan 8.190 nan 0.000 0.471 34 A N -1.116 121.720 122.820 0.026 0.000 2.066 34 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 34 A C 2.052 179.684 177.584 0.081 0.000 1.157 34 A CA 1.105 53.172 52.037 0.050 0.000 0.670 34 A CB -0.512 18.515 19.000 0.045 0.000 0.804 34 A HN 0.567 nan 8.150 nan 0.000 0.453 35 Y N 0.404 120.703 120.300 -0.002 0.000 2.286 35 Y HA 0.114 4.664 4.550 -0.000 0.000 0.293 35 Y C 2.537 178.440 175.900 0.004 0.000 1.124 35 Y CA 0.521 58.629 58.100 0.014 0.000 1.178 35 Y CB -0.472 38.003 38.460 0.026 0.000 1.010 35 Y HN 0.293 nan 8.280 nan 0.000 0.536 36 A N 0.690 123.656 122.820 0.243 0.000 2.076 36 A HA 0.107 4.427 4.320 -0.000 0.000 0.220 36 A C 1.583 179.216 177.584 0.082 0.000 1.160 36 A CA 0.897 53.018 52.037 0.141 0.000 0.653 36 A CB -1.353 17.679 19.000 0.053 0.000 0.801 36 A HN 0.398 nan 8.150 nan 0.000 0.455 37 A N -2.450 120.408 122.820 0.064 0.000 2.351 37 A HA 0.504 4.824 4.320 -0.000 0.000 0.257 37 A C 1.703 179.298 177.584 0.018 0.000 1.087 37 A CA 0.428 52.492 52.037 0.045 0.000 0.798 37 A CB -0.113 18.920 19.000 0.054 0.000 1.033 37 A HN 1.923 nan 8.150 nan 0.000 0.488 38 G N 0.420 109.239 108.800 0.031 0.000 2.640 38 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.226 38 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.226 38 G C 1.437 176.347 174.900 0.017 0.000 1.222 38 G CA 1.169 46.270 45.100 0.001 0.000 0.729 38 G HN 2.002 nan 8.290 nan 0.000 0.516 39 A N 0.301 123.141 122.820 0.033 0.000 2.066 39 A HA 0.443 4.763 4.320 -0.000 0.000 0.218 39 A C 1.569 179.175 177.584 0.036 0.000 1.157 39 A CA 1.953 54.025 52.037 0.059 0.000 0.670 39 A CB -0.126 18.944 19.000 0.116 0.000 0.804 39 A HN 0.964 nan 8.150 nan 0.000 0.453 40 R N 0.851 121.363 120.500 0.020 0.000 2.248 40 R HA 0.296 4.636 4.340 -0.000 0.000 0.337 40 R C 0.683 177.010 176.300 0.044 0.000 1.106 40 R CA -0.006 56.072 56.100 -0.036 0.000 0.959 40 R CB -0.208 30.005 30.300 -0.145 0.000 1.075 40 R HN 0.584 nan 8.270 nan 0.000 0.480 41 Q N 2.920 122.750 119.800 0.050 0.000 1.596 41 Q HA 0.095 4.435 4.340 -0.000 0.000 0.476 41 Q C 0.323 176.448 176.000 0.208 0.000 0.959 41 Q CA 2.067 57.930 55.803 0.100 0.000 0.901 41 Q CB -0.021 28.754 28.738 0.062 0.000 0.932 41 Q HN 0.803 nan 8.270 nan 0.000 0.389 42 G N -1.740 107.172 108.800 0.186 0.000 1.969 42 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.055 42 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.055 42 G C -0.417 174.559 174.900 0.126 0.000 0.734 42 G CA 0.616 45.870 45.100 0.258 0.000 1.109 42 G HN 1.055 nan 8.290 nan 0.000 0.348 43 T N 0.411 115.010 114.554 0.074 0.000 3.429 43 T HA -0.166 4.184 4.350 -0.000 0.000 0.417 43 T C 0.106 174.836 174.700 0.049 0.000 0.767 43 T CA 1.592 63.721 62.100 0.048 0.000 2.141 43 T CB -1.623 67.269 68.868 0.041 0.000 1.699 43 T HN 0.912 nan 8.240 nan 0.000 0.685 44 R N 0.958 121.487 120.500 0.047 0.000 2.404 44 R HA 0.830 5.170 4.340 -0.000 0.000 0.291 44 R C 1.244 177.564 176.300 0.033 0.000 1.025 44 R CA 0.003 56.130 56.100 0.045 0.000 0.991 44 R CB 1.312 31.643 30.300 0.052 0.000 1.053 44 R HN 0.658 nan 8.270 nan 0.000 0.479 45 A N 2.097 124.936 122.820 0.031 0.000 3.819 45 A HA 0.209 4.529 4.320 -0.000 0.000 0.178 45 A C -0.443 177.157 177.584 0.027 0.000 1.817 45 A CA 0.421 52.473 52.037 0.026 0.000 1.119 45 A CB -0.099 18.915 19.000 0.023 0.000 1.166 45 A HN 0.634 nan 8.150 nan 0.000 0.392 46 Q N -1.769 118.047 119.800 0.026 0.000 3.236 46 Q HA -0.072 4.268 4.340 -0.000 0.000 0.024 46 Q C -1.359 174.654 176.000 0.020 0.000 1.713 46 Q CA 0.748 56.568 55.803 0.028 0.000 0.236 46 Q CB -0.766 27.995 28.738 0.038 0.000 0.735 46 Q HN 0.760 nan 8.270 nan 0.000 0.322 47 K N 0.790 121.200 120.400 0.016 0.000 2.498 47 K HA 0.540 4.860 4.320 -0.000 0.000 0.254 47 K C 0.055 176.653 176.600 -0.004 0.000 0.933 47 K CA -0.247 56.044 56.287 0.006 0.000 0.806 47 K CB 1.974 34.476 32.500 0.004 0.000 1.301 47 K HN 0.788 nan 8.250 nan 0.000 0.432 48 T N -1.485 113.062 114.554 -0.012 0.000 2.729 48 T HA 0.129 4.479 4.350 -0.000 0.000 0.298 48 T C 1.011 175.687 174.700 -0.040 0.000 1.013 48 T CA -0.557 61.522 62.100 -0.034 0.000 0.957 48 T CB 0.415 69.263 68.868 -0.034 0.000 1.130 48 T HN 0.739 nan 8.240 nan 0.000 0.526 49 R N -0.183 120.282 120.500 -0.058 0.000 2.343 49 R HA 0.411 4.751 4.340 -0.000 0.000 0.202 49 R C 1.365 177.634 176.300 -0.053 0.000 1.023 49 R CA 0.537 56.600 56.100 -0.060 0.000 1.084 49 R CB -0.552 29.701 30.300 -0.078 0.000 0.956 49 R HN 0.580 nan 8.270 nan 0.000 0.478 50 A N 0.645 123.442 122.820 -0.039 0.000 2.074 50 A HA 0.127 4.447 4.320 -0.000 0.000 0.200 50 A C 1.568 179.139 177.584 -0.022 0.000 1.335 50 A CA -0.277 51.741 52.037 -0.031 0.000 0.922 50 A CB 0.330 19.315 19.000 -0.024 0.000 0.972 50 A HN 0.181 nan 8.150 nan 0.000 0.475 51 E N 0.550 120.739 120.200 -0.018 0.000 2.158 51 E HA 0.026 4.376 4.350 -0.000 0.000 0.191 51 E C 0.491 177.085 176.600 -0.010 0.000 0.982 51 E CA 0.371 56.764 56.400 -0.010 0.000 0.823 51 E CB -0.544 29.153 29.700 -0.005 0.000 0.766 51 E HN 0.301 nan 8.360 nan 0.000 0.468 52 V N 2.465 122.371 119.914 -0.014 0.000 2.720 52 V HA -0.027 4.093 4.120 -0.000 0.000 0.307 52 V C 0.837 176.922 176.094 -0.014 0.000 1.071 52 V CA 0.747 63.041 62.300 -0.010 0.000 1.199 52 V CB 0.586 32.401 31.823 -0.013 0.000 0.900 52 V HN 0.236 nan 8.190 nan 0.000 0.494 53 T N 1.934 116.484 114.554 -0.006 0.000 2.905 53 T HA 0.808 5.158 4.350 -0.000 0.000 0.283 53 T C 0.577 175.274 174.700 -0.005 0.000 1.031 53 T CA 0.535 62.631 62.100 -0.007 0.000 1.002 53 T CB 1.973 70.839 68.868 -0.003 0.000 1.200 53 T HN 1.269 nan 8.240 nan 0.000 0.560 54 G N 0.816 109.613 108.800 -0.005 0.000 3.826 54 G HA2 0.165 4.125 3.960 -0.000 0.000 0.194 54 G HA3 0.165 4.125 3.960 -0.000 0.000 0.194 54 G C 0.452 175.347 174.900 -0.007 0.000 2.087 54 G CA 0.769 45.867 45.100 -0.003 0.000 1.230 54 G HN 1.948 nan 8.290 nan 0.000 0.393 55 S N -2.165 113.525 115.700 -0.017 0.000 4.572 55 S HA 0.567 5.037 4.470 -0.000 0.000 0.234 55 S C 0.768 175.351 174.600 -0.027 0.000 1.071 55 S CA 1.069 59.258 58.200 -0.017 0.000 1.087 55 S CB 0.652 63.844 63.200 -0.013 0.000 1.979 55 S HN 2.155 nan 8.310 nan 0.000 0.503 56 G N 0.652 109.435 108.800 -0.030 0.000 5.580 56 G HA2 0.298 4.258 3.960 -0.000 0.000 0.197 56 G HA3 0.298 4.258 3.960 -0.000 0.000 0.197 56 G C -0.827 174.055 174.900 -0.029 0.000 0.741 56 G CA -0.449 44.630 45.100 -0.035 0.000 0.692 56 G HN 0.349 nan 8.290 nan 0.000 0.300 57 K N 1.114 121.491 120.400 -0.037 0.000 2.322 57 K HA 0.380 4.700 4.320 -0.000 0.000 0.283 57 K C -0.313 176.247 176.600 -0.067 0.000 1.042 57 K CA -0.089 56.181 56.287 -0.028 0.000 0.958 57 K CB 1.399 33.887 32.500 -0.020 0.000 0.984 57 K HN 0.095 nan 8.250 nan 0.000 0.473 58 K N 4.376 124.766 120.400 -0.016 0.000 2.404 58 K HA 0.314 4.634 4.320 -0.000 0.000 0.257 58 K C -2.525 174.010 176.600 -0.108 0.000 1.026 58 K CA -1.779 54.467 56.287 -0.069 0.000 0.951 58 K CB 1.123 33.734 32.500 0.187 0.000 1.203 58 K HN 0.217 nan 8.250 nan 0.000 0.446 59 P HA 0.146 nan 4.420 nan 0.000 0.271 59 P C -0.665 176.352 177.300 -0.472 0.000 1.216 59 P CA -0.228 62.728 63.100 -0.240 0.000 0.771 59 P CB 0.571 32.157 31.700 -0.190 0.000 0.864 60 W N 0.674 121.979 121.300 0.008 0.000 4.478 60 W HA 0.311 4.971 4.660 0.000 0.000 0.444 60 W C 1.012 177.540 176.519 0.015 0.000 3.462 60 W CA -0.373 56.977 57.345 0.007 0.000 1.138 60 W CB -0.062 29.394 29.460 -0.006 0.000 2.115 60 W HN 0.020 nan 8.180 nan 0.000 0.354 61 R N 1.081 121.808 120.500 0.378 0.000 3.922 61 R HA -0.263 4.077 4.340 -0.000 0.000 0.447 61 R C 0.931 177.351 176.300 0.200 0.000 1.035 61 R CA 1.784 58.005 56.100 0.200 0.000 1.289 61 R CB -1.784 28.597 30.300 0.136 0.000 1.906 61 R HN 0.731 nan 8.270 nan 0.000 0.540 62 Q N 0.413 120.428 119.800 0.359 0.000 2.663 62 Q HA -0.268 4.072 4.340 -0.000 0.000 0.475 62 Q C -0.549 175.546 176.000 0.159 0.000 0.522 62 Q CA 2.559 58.558 55.803 0.327 0.000 0.996 62 Q CB -0.368 28.490 28.738 0.199 0.000 2.101 62 Q HN 0.182 nan 8.270 nan 0.000 1.098 63 K N 1.015 121.469 120.400 0.090 0.000 2.253 63 K HA 0.072 4.392 4.320 -0.000 0.000 0.273 63 K C 0.416 177.047 176.600 0.051 0.000 1.118 63 K CA 1.185 57.506 56.287 0.058 0.000 1.100 63 K CB -0.354 32.161 32.500 0.025 0.000 0.932 63 K HN 0.703 nan 8.250 nan 0.000 0.433 64 G N 1.455 110.288 108.800 0.056 0.000 2.902 64 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.215 64 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.215 64 G C 0.331 175.259 174.900 0.048 0.000 0.976 64 G CA 0.013 45.140 45.100 0.044 0.000 0.794 64 G HN 0.561 nan 8.290 nan 0.000 0.557 65 T N -0.805 113.786 114.554 0.062 0.000 2.937 65 T HA 0.597 4.947 4.350 -0.000 0.000 0.283 65 T C 1.750 176.479 174.700 0.049 0.000 1.012 65 T CA 0.875 63.009 62.100 0.057 0.000 0.997 65 T CB 1.250 70.162 68.868 0.074 0.000 1.136 65 T HN 0.656 nan 8.240 nan 0.000 0.551 66 G N 1.064 109.887 108.800 0.039 0.000 2.396 66 G HA2 0.024 3.984 3.960 -0.000 0.000 0.214 66 G HA3 0.024 3.984 3.960 -0.000 0.000 0.214 66 G C 0.597 175.517 174.900 0.032 0.000 1.166 66 G CA 0.297 45.415 45.100 0.030 0.000 0.793 66 G HN 0.897 nan 8.290 nan 0.000 0.533 67 R N 0.262 120.783 120.500 0.036 0.000 2.679 67 R HA 0.498 4.838 4.340 -0.000 0.000 0.268 67 R C -0.199 176.131 176.300 0.051 0.000 1.044 67 R CA 0.350 56.471 56.100 0.035 0.000 1.105 67 R CB 0.583 30.904 30.300 0.036 0.000 0.989 67 R HN 0.035 nan 8.270 nan 0.000 0.447 68 A N 3.069 125.918 122.820 0.048 0.000 2.506 68 A HA 0.347 4.667 4.320 -0.000 0.000 0.320 68 A C 0.350 177.969 177.584 0.059 0.000 1.424 68 A CA -0.555 51.519 52.037 0.062 0.000 1.044 68 A CB -0.245 18.787 19.000 0.053 0.000 1.140 68 A HN 0.972 nan 8.150 nan 0.000 0.538 69 R N 0.678 121.238 120.500 0.101 0.000 1.368 69 R HA -0.274 4.066 4.340 -0.000 0.000 0.041 69 R C 0.838 176.852 176.300 -0.477 0.000 0.958 69 R CA 2.566 58.733 56.100 0.112 0.000 1.925 69 R CB -1.783 28.636 30.300 0.198 0.000 0.221 69 R HN 1.938 nan 8.270 nan 0.000 0.717 70 S N -0.776 114.688 115.700 -0.393 0.000 3.886 70 S HA -0.125 4.345 4.470 -0.000 0.000 0.398 70 S C 1.027 174.999 174.600 -1.047 0.000 0.931 70 S CA 1.545 59.412 58.200 -0.555 0.000 1.217 70 S CB -1.409 61.560 63.200 -0.385 0.000 0.874 70 S HN 1.011 nan 8.310 nan 0.000 0.521 71 G N 1.039 109.428 108.800 -0.684 0.000 2.476 71 G HA2 0.105 4.065 3.960 -0.000 0.000 0.218 71 G HA3 0.105 4.065 3.960 -0.000 0.000 0.218 71 G C 0.542 175.217 174.900 -0.376 0.000 1.164 71 G CA 1.116 45.995 45.100 -0.370 0.000 0.768 71 G HN 1.589 nan 8.290 nan 0.000 0.560 72 S N -2.054 113.339 115.700 -0.512 0.000 2.556 72 S HA 0.394 4.864 4.470 -0.000 0.000 0.271 72 S C -0.029 174.050 174.600 -0.870 0.000 1.135 72 S CA -0.738 57.162 58.200 -0.499 0.000 0.858 72 S CB 1.594 64.619 63.200 -0.291 0.000 1.114 72 S HN 0.166 nan 8.310 nan 0.000 0.468 73 I N 2.926 123.066 120.570 -0.717 0.000 3.528 73 I HA 0.279 4.449 4.170 -0.000 0.000 0.298 73 I C 1.011 176.708 176.117 -0.700 0.000 1.281 73 I CA 1.106 61.883 61.300 -0.871 0.000 1.269 73 I CB -0.460 37.342 38.000 -0.329 0.000 1.013 73 I HN 0.618 nan 8.210 nan 0.000 0.512 74 K N -0.720 119.351 120.400 -0.548 0.000 2.521 74 K HA 0.216 4.536 4.320 -0.000 0.000 0.213 74 K C 0.766 177.280 176.600 -0.144 0.000 1.223 74 K CA 0.207 56.353 56.287 -0.236 0.000 1.013 74 K CB 0.430 32.839 32.500 -0.152 0.000 1.017 74 K HN 0.340 nan 8.250 nan 0.000 0.591 75 S N 1.554 117.129 115.700 -0.209 0.000 2.569 75 S HA 0.055 4.525 4.470 -0.000 0.000 0.274 75 S C -1.959 172.675 174.600 0.057 0.000 1.353 75 S CA -0.824 57.331 58.200 -0.074 0.000 1.023 75 S CB 0.482 63.632 63.200 -0.083 0.000 0.876 75 S HN -0.145 nan 8.310 nan 0.000 0.540 76 P HA 0.011 nan 4.420 nan 0.000 0.223 76 P C 0.981 178.332 177.300 0.085 0.000 1.151 76 P CA 0.672 63.794 63.100 0.036 0.000 0.787 76 P CB -0.122 31.562 31.700 -0.028 0.000 0.788 77 I N -3.766 116.878 120.570 0.123 0.000 3.444 77 I HA -0.024 4.146 4.170 -0.000 0.000 0.287 77 I C 1.032 177.254 176.117 0.175 0.000 1.302 77 I CA 0.296 61.671 61.300 0.125 0.000 1.368 77 I CB -1.032 37.042 38.000 0.124 0.000 1.048 77 I HN 0.070 nan 8.210 nan 0.000 0.487 78 W N 2.654 123.927 121.300 -0.046 0.000 2.436 78 W HA 0.252 4.912 4.660 -0.000 0.000 0.347 78 W C 1.257 177.754 176.519 -0.037 0.000 1.136 78 W CA -0.588 56.728 57.345 -0.047 0.000 1.286 78 W CB 1.640 31.066 29.460 -0.056 0.000 1.253 78 W HN -0.011 nan 8.180 nan 0.000 0.617 79 R N 0.444 120.877 120.500 -0.111 0.000 2.244 79 R HA -0.014 4.326 4.340 -0.000 0.000 0.111 79 R C 0.367 176.729 176.300 0.105 0.000 0.601 79 R CA 0.592 56.672 56.100 -0.033 0.000 1.800 79 R CB -0.637 29.593 30.300 -0.115 0.000 0.620 79 R HN 0.517 nan 8.270 nan 0.000 0.671 80 S N 0.090 115.835 115.700 0.075 0.000 3.609 80 S HA -0.171 4.299 4.470 -0.000 0.000 0.244 80 S C 0.260 174.921 174.600 0.103 0.000 0.742 80 S CA 0.804 59.060 58.200 0.094 0.000 1.380 80 S CB -1.961 61.313 63.200 0.124 0.000 1.370 80 S HN 1.045 nan 8.310 nan 0.000 0.411 81 G N 0.879 109.719 108.800 0.066 0.000 2.916 81 G HA2 0.337 4.297 3.960 -0.000 0.000 0.533 81 G HA3 0.337 4.297 3.960 -0.000 0.000 0.533 81 G C 0.486 175.421 174.900 0.059 0.000 1.516 81 G CA 0.050 45.180 45.100 0.050 0.000 0.944 81 G HN 2.296 nan 8.290 nan 0.000 0.555 82 G N -2.014 106.804 108.800 0.029 0.000 2.678 82 G HA2 0.319 4.279 3.960 -0.000 0.000 0.175 82 G HA3 0.319 4.279 3.960 -0.000 0.000 0.175 82 G C -0.099 174.800 174.900 -0.002 0.000 1.078 82 G CA 0.275 45.383 45.100 0.014 0.000 0.864 82 G HN 1.846 nan 8.290 nan 0.000 0.521 83 V N 0.998 120.908 119.914 -0.007 0.000 2.572 83 V HA 0.298 4.418 4.120 -0.000 0.000 0.291 83 V C 1.877 177.933 176.094 -0.063 0.000 1.039 83 V CA 0.957 63.252 62.300 -0.008 0.000 1.055 83 V CB 0.962 32.793 31.823 0.013 0.000 0.969 83 V HN 0.564 nan 8.190 nan 0.000 0.482 84 T N 3.177 117.671 114.554 -0.100 0.000 2.809 84 T HA 0.021 4.371 4.350 -0.000 0.000 0.260 84 T C 0.653 175.016 174.700 -0.562 0.000 1.039 84 T CA 1.580 63.476 62.100 -0.341 0.000 1.141 84 T CB -0.190 68.447 68.868 -0.384 0.000 0.869 84 T HN 0.508 nan 8.240 nan 0.000 0.437 85 F N 1.342 121.301 119.950 0.015 0.000 2.841 85 F HA 0.621 5.148 4.527 0.000 0.000 0.358 85 F C 0.736 176.543 175.800 0.013 0.000 1.261 85 F CA -1.641 56.367 58.000 0.013 0.000 1.233 85 F CB -0.336 38.671 39.000 0.013 0.000 1.008 85 F HN 0.033 nan 8.300 nan 0.000 0.507 86 A N 1.447 124.331 122.820 0.106 0.000 2.589 86 A HA 0.296 4.616 4.320 -0.000 0.000 0.259 86 A C 0.793 178.428 177.584 0.085 0.000 1.000 86 A CA 0.582 52.666 52.037 0.078 0.000 0.847 86 A CB -0.533 18.489 19.000 0.036 0.000 0.885 86 A HN 0.523 nan 8.150 nan 0.000 0.508 87 A N 5.170 128.037 122.820 0.079 0.000 2.366 87 A HA 0.550 4.870 4.320 -0.000 0.000 0.272 87 A C 0.860 178.468 177.584 0.040 0.000 1.135 87 A CA -0.666 51.407 52.037 0.060 0.000 0.804 87 A CB 0.248 19.282 19.000 0.057 0.000 1.064 87 A HN 0.856 nan 8.150 nan 0.000 0.499 88 R N 1.620 122.136 120.500 0.027 0.000 2.783 88 R HA 0.275 4.615 4.340 -0.000 0.000 0.276 88 R C -2.487 173.818 176.300 0.008 0.000 1.223 88 R CA -1.994 54.116 56.100 0.016 0.000 1.173 88 R CB -1.217 29.089 30.300 0.009 0.000 1.157 88 R HN 0.408 nan 8.270 nan 0.000 0.600 89 P HA -0.068 nan 4.420 nan 0.000 0.263 89 P C -0.513 176.768 177.300 -0.032 0.000 1.175 89 P CA 0.587 63.686 63.100 -0.001 0.000 0.761 89 P CB 0.398 32.096 31.700 -0.002 0.000 0.794 90 Q N 2.275 122.046 119.800 -0.049 0.000 2.342 90 Q HA 0.476 4.816 4.340 -0.000 0.000 0.267 90 Q C -1.511 174.306 176.000 -0.304 0.000 1.038 90 Q CA -0.603 55.088 55.803 -0.185 0.000 0.832 90 Q CB 1.380 29.993 28.738 -0.208 0.000 1.323 90 Q HN 0.290 nan 8.270 nan 0.000 0.448 91 D N 0.864 121.029 120.400 -0.391 0.000 2.502 91 D HA 0.297 4.937 4.640 -0.000 0.000 0.249 91 D C -0.724 175.340 176.300 -0.393 0.000 1.092 91 D CA -0.325 53.496 54.000 -0.297 0.000 0.839 91 D CB 0.773 41.499 40.800 -0.125 0.000 1.264 91 D HN 0.738 nan 8.370 nan 0.000 0.511 92 H N 0.774 119.843 119.070 -0.002 0.000 2.755 92 H HA 0.331 4.887 4.556 -0.000 0.000 0.273 92 H C 0.092 175.417 175.328 -0.006 0.000 1.055 92 H CA -0.373 55.675 56.048 -0.001 0.000 1.191 92 H CB 0.483 30.248 29.762 0.005 0.000 1.536 92 H HN 0.156 nan 8.280 nan 0.000 0.529 93 S N 3.094 118.837 115.700 0.072 0.000 2.555 93 S HA -0.027 4.443 4.470 -0.000 0.000 0.293 93 S C 0.419 175.028 174.600 0.016 0.000 1.248 93 S CA -0.150 58.068 58.200 0.030 0.000 1.096 93 S CB 0.303 63.501 63.200 -0.003 0.000 0.881 93 S HN 0.320 nan 8.310 nan 0.000 0.498 94 Q N 2.522 122.333 119.800 0.018 0.000 2.368 94 Q HA 0.155 4.495 4.340 -0.000 0.000 0.237 94 Q C 1.374 177.372 176.000 -0.004 0.000 0.987 94 Q CA -0.359 55.452 55.803 0.013 0.000 0.896 94 Q CB 0.673 29.424 28.738 0.023 0.000 1.241 94 Q HN 0.642 nan 8.270 nan 0.000 0.485 95 K N 0.691 121.090 120.400 -0.002 0.000 2.063 95 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 95 K C -0.153 176.438 176.600 -0.015 0.000 1.048 95 K CA 0.747 57.028 56.287 -0.011 0.000 0.928 95 K CB 0.067 32.565 32.500 -0.005 0.000 0.713 95 K HN 0.452 nan 8.250 nan 0.000 0.442 96 V N 2.264 122.180 119.914 0.003 0.000 4.697 96 V HA -0.208 3.912 4.120 -0.000 0.000 0.409 96 V C -0.361 175.744 176.094 0.018 0.000 0.683 96 V CA 0.534 62.845 62.300 0.019 0.000 1.630 96 V CB -1.500 30.321 31.823 -0.003 0.000 1.964 96 V HN 0.577 nan 8.190 nan 0.000 0.478 97 N N 4.487 123.209 118.700 0.037 0.000 2.427 97 N HA 0.011 4.751 4.740 -0.000 0.000 0.269 97 N C 0.497 176.041 175.510 0.057 0.000 1.235 97 N CA 0.103 53.173 53.050 0.034 0.000 0.934 97 N CB 0.656 39.164 38.487 0.034 0.000 1.121 97 N HN 0.801 nan 8.380 nan 0.000 0.480 98 K N 4.087 124.504 120.400 0.030 0.000 2.034 98 K HA -0.045 4.275 4.320 -0.000 0.000 0.225 98 K C 0.461 177.103 176.600 0.070 0.000 1.190 98 K CA 0.480 56.791 56.287 0.039 0.000 1.152 98 K CB -0.030 32.463 32.500 -0.012 0.000 1.300 98 K HN 0.710 nan 8.250 nan 0.000 0.268 99 K N 1.937 122.402 120.400 0.109 0.000 1.264 99 K HA 0.003 4.323 4.320 -0.000 0.000 0.080 99 K C 0.749 177.394 176.600 0.075 0.000 2.346 99 K CA 0.090 56.427 56.287 0.084 0.000 1.000 99 K CB -0.428 32.102 32.500 0.049 0.000 2.597 99 K HN 0.390 nan 8.250 nan 0.000 0.336 100 M N 0.515 120.164 119.600 0.083 0.000 2.541 100 M HA 0.088 4.568 4.480 -0.000 0.000 0.252 100 M C 1.465 177.817 176.300 0.087 0.000 1.125 100 M CA 0.650 55.987 55.300 0.062 0.000 1.091 100 M CB 0.038 32.669 32.600 0.051 0.000 1.420 100 M HN 0.264 nan 8.290 nan 0.000 0.486 101 Y N 1.087 121.394 120.300 0.012 0.000 2.314 101 Y HA -0.001 4.549 4.550 -0.000 0.000 0.294 101 Y C 2.176 178.086 175.900 0.018 0.000 1.119 101 Y CA 1.426 59.538 58.100 0.021 0.000 1.179 101 Y CB 0.056 38.529 38.460 0.021 0.000 1.025 101 Y HN -0.018 nan 8.280 nan 0.000 0.541 102 R N -0.094 120.401 120.500 -0.008 0.000 2.055 102 R HA 0.014 4.354 4.340 -0.000 0.000 0.226 102 R C 2.620 178.846 176.300 -0.123 0.000 1.135 102 R CA 1.142 57.176 56.100 -0.110 0.000 0.959 102 R CB -1.026 29.308 30.300 0.055 0.000 0.854 102 R HN 0.460 nan 8.270 nan 0.000 0.431 103 G N 0.307 109.077 108.800 -0.050 0.000 2.516 103 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.221 103 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.221 103 G C 1.316 176.174 174.900 -0.069 0.000 1.107 103 G CA 1.004 46.076 45.100 -0.047 0.000 0.747 103 G HN 0.432 nan 8.290 nan 0.000 0.567 104 A N 0.061 122.822 122.820 -0.099 0.000 1.924 104 A HA 0.343 4.663 4.320 -0.000 0.000 0.211 104 A C 2.140 179.641 177.584 -0.139 0.000 1.198 104 A CA 0.514 52.494 52.037 -0.094 0.000 0.657 104 A CB -0.327 18.631 19.000 -0.071 0.000 0.852 104 A HN 0.270 nan 8.150 nan 0.000 0.454 105 L N 0.135 121.201 121.223 -0.262 0.000 2.261 105 L HA -0.172 4.168 4.340 -0.000 0.000 0.216 105 L C 1.844 178.587 176.870 -0.212 0.000 1.114 105 L CA 1.983 56.651 54.840 -0.286 0.000 0.777 105 L CB -0.662 41.119 42.059 -0.463 0.000 0.910 105 L HN 0.444 nan 8.230 nan 0.000 0.440 106 K N -1.130 119.153 120.400 -0.196 0.000 2.044 106 K HA -0.041 4.279 4.320 -0.000 0.000 0.204 106 K C 2.136 178.621 176.600 -0.193 0.000 1.049 106 K CA 1.332 57.478 56.287 -0.235 0.000 0.945 106 K CB -0.069 32.319 32.500 -0.186 0.000 0.724 106 K HN 0.147 nan 8.250 nan 0.000 0.440 107 S N 1.330 116.987 115.700 -0.072 0.000 2.368 107 S HA -0.039 4.431 4.470 -0.000 0.000 0.224 107 S C 1.754 176.409 174.600 0.092 0.000 1.029 107 S CA 0.662 58.895 58.200 0.056 0.000 0.988 107 S CB -0.108 63.186 63.200 0.157 0.000 0.838 107 S HN 0.240 nan 8.310 nan 0.000 0.462 108 I N 1.009 121.617 120.570 0.064 0.000 2.916 108 I HA -0.038 4.132 4.170 -0.000 0.000 0.267 108 I C 1.505 177.593 176.117 -0.049 0.000 1.263 108 I CA 1.003 62.335 61.300 0.054 0.000 1.471 108 I CB -0.168 37.850 38.000 0.031 0.000 1.089 108 I HN 0.245 nan 8.210 nan 0.000 0.468 109 L N -0.843 120.308 121.223 -0.119 0.000 2.500 109 L HA 0.144 4.484 4.340 -0.000 0.000 0.219 109 L C 2.395 179.153 176.870 -0.187 0.000 1.057 109 L CA 1.100 55.839 54.840 -0.167 0.000 0.854 109 L CB -0.144 41.743 42.059 -0.286 0.000 1.078 109 L HN -0.057 nan 8.230 nan 0.000 0.480 110 S N -0.371 115.185 115.700 -0.240 0.000 2.345 110 S HA -0.127 4.343 4.470 -0.000 0.000 0.219 110 S C 1.735 176.301 174.600 -0.056 0.000 1.031 110 S CA 1.033 59.152 58.200 -0.136 0.000 0.984 110 S CB -0.202 62.923 63.200 -0.126 0.000 0.874 110 S HN 0.396 nan 8.310 nan 0.000 0.451 111 E N 1.234 121.355 120.200 -0.131 0.000 2.265 111 E HA -0.066 4.284 4.350 -0.000 0.000 0.196 111 E C 1.766 178.267 176.600 -0.165 0.000 0.996 111 E CA 0.387 56.647 56.400 -0.233 0.000 0.832 111 E CB -0.260 29.085 29.700 -0.592 0.000 0.756 111 E HN 0.297 nan 8.360 nan 0.000 0.491 112 L N 0.386 121.546 121.223 -0.104 0.000 2.376 112 L HA -0.045 4.295 4.340 -0.000 0.000 0.219 112 L C 2.075 178.952 176.870 0.012 0.000 1.133 112 L CA 0.839 55.652 54.840 -0.045 0.000 0.816 112 L CB -0.214 41.830 42.059 -0.024 0.000 0.933 112 L HN 0.018 nan 8.230 nan 0.000 0.449 113 V N -1.019 118.928 119.914 0.055 0.000 3.523 113 V HA -0.004 4.116 4.120 -0.000 0.000 0.255 113 V C 2.477 178.594 176.094 0.037 0.000 1.226 113 V CA 0.412 62.768 62.300 0.094 0.000 1.092 113 V CB 0.146 32.118 31.823 0.248 0.000 0.817 113 V HN 0.360 nan 8.190 nan 0.000 0.458 114 R N -0.263 120.242 120.500 0.008 0.000 2.062 114 R HA -0.050 4.290 4.340 -0.000 0.000 0.231 114 R C 1.424 177.706 176.300 -0.030 0.000 1.136 114 R CA 1.075 57.166 56.100 -0.015 0.000 0.948 114 R CB -0.183 30.092 30.300 -0.041 0.000 0.845 114 R HN 0.353 nan 8.270 nan 0.000 0.430 115 Q N 1.724 121.494 119.800 -0.050 0.000 2.292 115 Q HA -0.035 4.305 4.340 -0.000 0.000 0.247 115 Q C -0.616 175.366 176.000 -0.031 0.000 0.911 115 Q CA 0.385 56.160 55.803 -0.047 0.000 0.948 115 Q CB -0.317 28.381 28.738 -0.066 0.000 1.093 115 Q HN 0.412 nan 8.270 nan 0.000 0.428 116 D N -1.257 119.130 120.400 -0.021 0.000 2.844 116 D HA -0.267 4.373 4.640 -0.000 0.000 0.227 116 D C 0.569 176.859 176.300 -0.017 0.000 1.169 116 D CA 0.856 54.846 54.000 -0.018 0.000 0.680 116 D CB -0.917 39.870 40.800 -0.022 0.000 1.062 116 D HN 0.197 nan 8.370 nan 0.000 0.421 117 R N -1.254 119.238 120.500 -0.013 0.000 2.313 117 R HA 0.321 4.661 4.340 -0.000 0.000 0.199 117 R C 0.198 176.498 176.300 -0.000 0.000 0.958 117 R CA -0.085 56.011 56.100 -0.007 0.000 1.047 117 R CB 0.082 30.378 30.300 -0.008 0.000 0.955 117 R HN 0.345 nan 8.270 nan 0.000 0.481 118 L N 1.645 122.869 121.223 0.001 0.000 2.295 118 L HA 0.405 4.745 4.340 -0.000 0.000 0.281 118 L C -0.716 176.140 176.870 -0.025 0.000 1.018 118 L CA -0.693 54.150 54.840 0.005 0.000 0.841 118 L CB 1.297 43.383 42.059 0.045 0.000 1.218 118 L HN 0.086 nan 8.230 nan 0.000 0.424 119 I N 3.820 124.365 120.570 -0.042 0.000 2.310 119 I HA 0.428 4.598 4.170 -0.000 0.000 0.287 119 I C -0.318 175.745 176.117 -0.089 0.000 1.073 119 I CA -0.696 60.560 61.300 -0.074 0.000 1.216 119 I CB 1.342 39.285 38.000 -0.096 0.000 1.415 119 I HN 0.332 nan 8.210 nan 0.000 0.480 120 V N 7.953 127.818 119.914 -0.082 0.000 2.583 120 V HA 0.526 4.646 4.120 -0.000 0.000 0.287 120 V C 0.098 176.136 176.094 -0.092 0.000 1.051 120 V CA -0.020 62.233 62.300 -0.079 0.000 1.010 120 V CB 1.524 33.298 31.823 -0.081 0.000 0.988 120 V HN 0.660 nan 8.190 nan 0.000 0.478 121 V N 3.581 123.447 119.914 -0.081 0.000 2.524 121 V HA 0.532 4.652 4.120 -0.000 0.000 0.297 121 V C -0.191 175.907 176.094 0.007 0.000 1.035 121 V CA -0.841 61.412 62.300 -0.079 0.000 0.867 121 V CB 1.463 33.156 31.823 -0.217 0.000 1.004 121 V HN 0.976 nan 8.190 nan 0.000 0.426 122 E N 4.943 125.150 120.200 0.012 0.000 2.271 122 E HA 0.104 4.454 4.350 -0.000 0.000 0.255 122 E C 0.122 176.768 176.600 0.078 0.000 1.177 122 E CA 0.221 56.642 56.400 0.034 0.000 0.946 122 E CB 0.044 29.756 29.700 0.019 0.000 1.009 122 E HN 0.868 nan 8.360 nan 0.000 0.451 123 K N 4.074 124.529 120.400 0.092 0.000 6.451 123 K HA -0.216 4.104 4.320 -0.000 0.000 0.695 123 K C -2.075 174.642 176.600 0.194 0.000 1.739 123 K CA 0.556 56.906 56.287 0.105 0.000 1.661 123 K CB -0.977 31.562 32.500 0.065 0.000 1.886 123 K HN 0.557 nan 8.250 nan 0.000 0.334 124 F N 3.927 123.879 119.950 0.003 0.000 3.051 124 F HA 0.413 4.940 4.527 -0.000 0.000 0.363 124 F C -0.349 175.455 175.800 0.007 0.000 1.257 124 F CA -0.163 57.839 58.000 0.003 0.000 1.126 124 F CB 1.559 40.559 39.000 0.001 0.000 1.476 124 F HN 0.362 nan 8.300 nan 0.000 0.576 125 S N 2.436 117.930 115.700 -0.344 0.000 4.094 125 S HA 0.861 5.331 4.470 -0.000 0.000 0.236 125 S C -1.142 173.209 174.600 -0.415 0.000 1.056 125 S CA -0.480 57.555 58.200 -0.274 0.000 1.564 125 S CB 1.661 64.795 63.200 -0.111 0.000 1.097 125 S HN 0.453 nan 8.310 nan 0.000 0.734 126 V N 0.493 120.272 119.914 -0.225 0.000 3.304 126 V HA 0.259 4.379 4.120 -0.000 0.000 0.287 126 V C -0.864 175.170 176.094 -0.100 0.000 1.640 126 V CA -0.703 61.483 62.300 -0.190 0.000 1.051 126 V CB 1.717 33.436 31.823 -0.174 0.000 1.175 126 V HN 0.940 nan 8.190 nan 0.000 0.475 127 E N 2.165 122.320 120.200 -0.075 0.000 3.798 127 E HA 0.449 4.799 4.350 -0.000 0.000 0.565 127 E C 0.360 176.945 176.600 -0.025 0.000 0.242 127 E CA 0.475 56.848 56.400 -0.045 0.000 3.433 127 E CB -0.150 29.528 29.700 -0.037 0.000 2.362 127 E HN 1.027 nan 8.360 nan 0.000 0.333 128 A N 0.537 123.347 122.820 -0.016 0.000 2.247 128 A HA 0.480 4.800 4.320 -0.000 0.000 0.313 128 A C -2.316 175.269 177.584 0.001 0.000 1.109 128 A CA -1.733 50.301 52.037 -0.004 0.000 0.890 128 A CB -0.287 18.711 19.000 -0.003 0.000 1.239 128 A HN 0.254 nan 8.150 nan 0.000 0.506 129 P HA 0.018 nan 4.420 nan 0.000 0.251 129 P C -0.974 176.329 177.300 0.004 0.000 1.154 129 P CA 1.014 64.122 63.100 0.014 0.000 0.805 129 P CB -0.054 31.656 31.700 0.018 0.000 0.759 130 K N 2.116 122.516 120.400 0.000 0.000 2.764 130 K HA 0.183 4.503 4.320 -0.000 0.000 0.239 130 K C 0.259 176.854 176.600 -0.008 0.000 1.048 130 K CA -0.191 56.093 56.287 -0.005 0.000 1.057 130 K CB 0.948 33.443 32.500 -0.008 0.000 1.251 130 K HN 0.252 nan 8.250 nan 0.000 0.524 131 T N -1.443 113.105 114.554 -0.011 0.000 3.287 131 T HA 0.198 4.548 4.350 -0.000 0.000 0.253 131 T C 0.777 175.465 174.700 -0.020 0.000 0.975 131 T CA 0.008 62.097 62.100 -0.018 0.000 0.912 131 T CB 0.087 68.938 68.868 -0.028 0.000 1.071 131 T HN 0.548 nan 8.240 nan 0.000 0.578 132 K N -0.328 120.065 120.400 -0.012 0.000 2.648 132 K HA 0.264 4.584 4.320 -0.000 0.000 0.194 132 K C 1.126 177.723 176.600 -0.004 0.000 1.721 132 K CA -0.075 56.207 56.287 -0.009 0.000 1.183 132 K CB -0.006 32.488 32.500 -0.010 0.000 1.618 132 K HN 0.326 nan 8.250 nan 0.000 0.595 133 L N 1.426 122.646 121.223 -0.004 0.000 2.121 133 L HA 0.091 4.431 4.340 -0.000 0.000 0.200 133 L C 2.079 178.949 176.870 -0.001 0.000 1.077 133 L CA 0.723 55.561 54.840 -0.003 0.000 0.766 133 L CB -0.154 41.901 42.059 -0.007 0.000 0.931 133 L HN 0.242 nan 8.230 nan 0.000 0.452 134 L N 0.406 121.626 121.223 -0.005 0.000 2.353 134 L HA -0.041 4.299 4.340 -0.000 0.000 0.220 134 L C 2.192 179.071 176.870 0.014 0.000 1.133 134 L CA 1.736 56.575 54.840 -0.002 0.000 0.798 134 L CB -0.710 41.342 42.059 -0.011 0.000 0.922 134 L HN 0.313 nan 8.230 nan 0.000 0.445 135 A N -1.193 121.632 122.820 0.009 0.000 1.855 135 A HA -0.077 4.243 4.320 -0.000 0.000 0.213 135 A C 1.855 179.452 177.584 0.021 0.000 1.195 135 A CA 0.869 52.914 52.037 0.014 0.000 0.610 135 A CB -0.382 18.619 19.000 0.001 0.000 0.837 135 A HN 0.494 nan 8.150 nan 0.000 0.444 136 Q N -0.622 119.188 119.800 0.015 0.000 2.329 136 Q HA 0.076 4.416 4.340 -0.000 0.000 0.208 136 Q C 0.937 176.952 176.000 0.025 0.000 0.934 136 Q CA 0.659 56.473 55.803 0.018 0.000 0.951 136 Q CB 0.361 29.106 28.738 0.012 0.000 1.017 136 Q HN 0.587 nan 8.270 nan 0.000 0.490 137 K N -0.066 120.353 120.400 0.031 0.000 2.335 137 K HA 0.177 4.497 4.320 -0.000 0.000 0.195 137 K C 1.649 178.296 176.600 0.078 0.000 1.058 137 K CA 0.257 56.571 56.287 0.044 0.000 0.988 137 K CB 0.392 32.908 32.500 0.027 0.000 0.880 137 K HN 0.099 nan 8.250 nan 0.000 0.513 138 L N 0.996 122.265 121.223 0.077 0.000 2.131 138 L HA -0.049 4.291 4.340 -0.000 0.000 0.206 138 L C 1.858 178.766 176.870 0.064 0.000 1.087 138 L CA 1.145 56.041 54.840 0.095 0.000 0.767 138 L CB -0.398 41.711 42.059 0.084 0.000 0.917 138 L HN 0.127 nan 8.230 nan 0.000 0.441 139 K N -0.675 119.753 120.400 0.046 0.000 2.442 139 K HA -0.128 4.192 4.320 -0.000 0.000 0.198 139 K C 1.005 177.624 176.600 0.032 0.000 1.044 139 K CA 1.178 57.485 56.287 0.032 0.000 0.948 139 K CB -0.200 32.315 32.500 0.025 0.000 0.762 139 K HN 0.162 nan 8.250 nan 0.000 0.472 140 D N 1.582 122.009 120.400 0.044 0.000 2.097 140 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 140 D C 1.606 177.930 176.300 0.040 0.000 0.984 140 D CA 1.481 55.508 54.000 0.044 0.000 0.826 140 D CB -0.129 40.707 40.800 0.059 0.000 0.973 140 D HN 0.262 nan 8.370 nan 0.000 0.460 141 M N -0.213 119.417 119.600 0.050 0.000 2.557 141 M HA 0.202 4.682 4.480 -0.000 0.000 0.259 141 M C 0.800 177.100 176.300 0.000 0.000 1.086 141 M CA 0.499 55.807 55.300 0.014 0.000 1.096 141 M CB 0.020 32.611 32.600 -0.016 0.000 1.424 141 M HN 0.060 nan 8.290 nan 0.000 0.488 142 A N -0.200 122.628 122.820 0.014 0.000 3.002 142 A HA -0.114 4.206 4.320 -0.000 0.000 0.272 142 A C -0.427 177.160 177.584 0.005 0.000 1.421 142 A CA 0.009 52.051 52.037 0.008 0.000 0.766 142 A CB -2.382 16.619 19.000 0.001 0.000 1.034 142 A HN 0.326 nan 8.150 nan 0.000 0.541 143 L N 0.062 121.293 121.223 0.013 0.000 2.334 143 L HA 0.802 5.142 4.340 -0.000 0.000 0.273 143 L C 0.484 177.370 176.870 0.027 0.000 1.013 143 L CA 0.303 55.152 54.840 0.015 0.000 0.816 143 L CB 1.655 43.721 42.059 0.012 0.000 1.278 143 L HN 0.653 nan 8.230 nan 0.000 0.431 144 E N -0.656 119.560 120.200 0.027 0.000 2.404 144 E HA 0.424 4.774 4.350 -0.000 0.000 0.264 144 E C -1.197 175.433 176.600 0.049 0.000 0.946 144 E CA -0.880 55.538 56.400 0.031 0.000 0.806 144 E CB 0.841 30.549 29.700 0.013 0.000 1.334 144 E HN 0.398 nan 8.360 nan 0.000 0.429 145 D N -0.059 120.366 120.400 0.041 0.000 2.810 145 D HA -0.128 4.512 4.640 -0.000 0.000 0.224 145 D C -0.868 175.566 176.300 0.224 0.000 1.222 145 D CA 0.556 54.592 54.000 0.059 0.000 0.698 145 D CB -1.078 39.710 40.800 -0.021 0.000 0.961 145 D HN 0.270 nan 8.370 nan 0.000 0.403 146 V N 1.767 121.815 119.914 0.223 0.000 2.546 146 V HA 0.135 4.255 4.120 -0.000 0.000 0.284 146 V C 1.328 177.540 176.094 0.197 0.000 1.050 146 V CA -0.625 61.785 62.300 0.183 0.000 0.981 146 V CB 2.066 33.954 31.823 0.108 0.000 0.990 146 V HN 0.247 nan 8.190 nan 0.000 0.474 147 L N 4.789 126.030 121.223 0.030 0.000 2.276 147 L HA 0.380 4.720 4.340 -0.000 0.000 0.194 147 L C 0.371 177.150 176.870 -0.151 0.000 1.099 147 L CA 1.030 55.736 54.840 -0.223 0.000 0.800 147 L CB 0.175 42.074 42.059 -0.267 0.000 0.994 147 L HN 0.582 nan 8.230 nan 0.000 0.475 148 I N 1.331 121.861 120.570 -0.067 0.000 7.439 148 I HA -0.199 3.971 4.170 -0.000 0.000 0.126 148 I C -0.471 175.622 176.117 -0.040 0.000 1.840 148 I CA 0.536 61.818 61.300 -0.030 0.000 2.037 148 I CB -1.125 36.849 38.000 -0.043 0.000 3.653 148 I HN 0.354 nan 8.210 nan 0.000 0.169 149 I N 7.172 127.743 120.570 0.002 0.000 2.563 149 I HA 0.416 4.586 4.170 -0.000 0.000 0.281 149 I C 0.632 176.775 176.117 0.044 0.000 1.110 149 I CA 0.113 61.420 61.300 0.013 0.000 1.073 149 I CB 1.439 39.437 38.000 -0.002 0.000 1.215 149 I HN 0.755 nan 8.210 nan 0.000 0.460 150 T N 2.316 116.904 114.554 0.057 0.000 4.030 150 T HA 0.538 4.888 4.350 -0.000 0.000 0.282 150 T C 1.016 175.752 174.700 0.059 0.000 1.102 150 T CA 0.416 62.556 62.100 0.068 0.000 1.138 150 T CB 0.575 69.487 68.868 0.072 0.000 2.308 150 T HN 0.577 nan 8.240 nan 0.000 0.456 151 G N -1.547 107.287 108.800 0.057 0.000 2.801 151 G HA2 0.326 4.286 3.960 -0.000 0.000 0.213 151 G HA3 0.326 4.286 3.960 -0.000 0.000 0.213 151 G C 0.875 175.804 174.900 0.048 0.000 1.052 151 G CA 0.513 45.643 45.100 0.050 0.000 0.868 151 G HN 0.723 nan 8.290 nan 0.000 0.589 152 E N -0.789 119.443 120.200 0.053 0.000 2.629 152 E HA 0.159 4.509 4.350 -0.000 0.000 0.196 152 E C 0.118 176.759 176.600 0.069 0.000 0.977 152 E CA -0.250 56.180 56.400 0.050 0.000 1.663 152 E CB 0.947 30.667 29.700 0.033 0.000 2.258 152 E HN 0.082 nan 8.360 nan 0.000 1.079 153 L N 3.492 124.763 121.223 0.080 0.000 2.149 153 L HA -0.157 4.183 4.340 -0.000 0.000 0.464 153 L C -1.322 175.613 176.870 0.108 0.000 1.003 153 L CA 0.446 55.358 54.840 0.120 0.000 1.247 153 L CB -0.021 42.161 42.059 0.204 0.000 1.117 153 L HN 0.384 nan 8.230 nan 0.000 0.567 154 D N 3.731 124.186 120.400 0.091 0.000 2.345 154 D HA 0.110 4.750 4.640 -0.000 0.000 0.247 154 D C 0.384 176.742 176.300 0.097 0.000 1.108 154 D CA -0.391 53.645 54.000 0.061 0.000 0.894 154 D CB 1.045 41.866 40.800 0.036 0.000 1.203 154 D HN 0.569 nan 8.370 nan 0.000 0.430 155 E N 0.575 120.789 120.200 0.023 0.000 2.705 155 E HA -0.036 4.314 4.350 -0.000 0.000 0.272 155 E C -0.204 176.431 176.600 0.057 0.000 1.528 155 E CA -0.024 56.381 56.400 0.009 0.000 1.750 155 E CB -0.244 29.396 29.700 -0.100 0.000 1.439 155 E HN 0.376 nan 8.360 nan 0.000 0.449 156 N N -0.521 118.233 118.700 0.089 0.000 2.631 156 N HA -0.014 4.726 4.740 -0.000 0.000 0.255 156 N C 1.272 176.824 175.510 0.069 0.000 1.037 156 N CA 0.385 53.471 53.050 0.059 0.000 0.919 156 N CB 0.085 38.588 38.487 0.027 0.000 1.708 156 N HN 0.299 nan 8.380 nan 0.000 0.530 157 L N -0.678 120.588 121.223 0.072 0.000 2.240 157 L HA 0.353 4.693 4.340 -0.000 0.000 0.211 157 L C 1.836 178.752 176.870 0.077 0.000 1.106 157 L CA 1.383 56.251 54.840 0.046 0.000 0.793 157 L CB -1.042 41.025 42.059 0.014 0.000 0.927 157 L HN 0.003 nan 8.230 nan 0.000 0.446 158 F N 0.344 120.292 119.950 -0.004 0.000 2.216 158 F HA -0.134 4.393 4.527 -0.000 0.000 0.300 158 F C 2.011 177.813 175.800 0.003 0.000 1.085 158 F CA 1.367 59.369 58.000 0.003 0.000 1.326 158 F CB -0.104 38.898 39.000 0.003 0.000 1.027 158 F HN 0.202 nan 8.300 nan 0.000 0.497 159 L N -0.557 120.816 121.223 0.249 0.000 2.552 159 L HA 0.256 4.596 4.340 -0.000 0.000 0.227 159 L C 0.917 177.834 176.870 0.078 0.000 1.146 159 L CA 0.605 55.538 54.840 0.155 0.000 0.858 159 L CB -1.341 40.776 42.059 0.098 0.000 0.969 159 L HN 0.087 nan 8.230 nan 0.000 0.451 160 A N -2.353 120.495 122.820 0.048 0.000 2.373 160 A HA 0.739 5.059 4.320 -0.000 0.000 0.291 160 A C 1.236 178.804 177.584 -0.026 0.000 1.171 160 A CA -0.053 51.988 52.037 0.008 0.000 0.922 160 A CB 0.683 19.684 19.000 0.002 0.000 1.400 160 A HN 0.757 nan 8.150 nan 0.000 0.474 161 A N -1.416 121.386 122.820 -0.030 0.000 3.413 161 A HA -0.224 4.096 4.320 -0.000 0.000 0.268 161 A C 1.656 179.211 177.584 -0.049 0.000 1.128 161 A CA 2.006 54.019 52.037 -0.041 0.000 1.062 161 A CB -1.930 17.034 19.000 -0.059 0.000 1.121 161 A HN 0.805 nan 8.150 nan 0.000 0.895 162 R N -0.518 119.958 120.500 -0.040 0.000 2.054 162 R HA 0.034 4.374 4.340 -0.000 0.000 0.223 162 R C 1.712 177.997 176.300 -0.025 0.000 1.176 162 R CA 1.031 57.117 56.100 -0.025 0.000 0.934 162 R CB -0.508 29.794 30.300 0.005 0.000 0.828 162 R HN 0.705 nan 8.270 nan 0.000 0.441 163 N N 0.781 119.459 118.700 -0.037 0.000 2.651 163 N HA -0.095 4.645 4.740 -0.000 0.000 0.193 163 N C -0.214 175.195 175.510 -0.168 0.000 1.149 163 N CA 0.036 53.037 53.050 -0.081 0.000 0.933 163 N CB 0.111 38.558 38.487 -0.067 0.000 0.974 163 N HN 0.007 nan 8.380 nan 0.000 0.448 164 L N 1.687 122.843 121.223 -0.111 0.000 2.260 164 L HA 0.074 4.414 4.340 -0.000 0.000 0.289 164 L C 1.209 178.049 176.870 -0.049 0.000 1.057 164 L CA 0.012 54.783 54.840 -0.116 0.000 0.811 164 L CB 0.813 42.846 42.059 -0.044 0.000 1.184 164 L HN 0.163 nan 8.230 nan 0.000 0.429 165 H N 4.155 123.234 119.070 0.015 0.000 2.419 165 H HA -0.119 4.437 4.556 -0.000 0.000 0.297 165 H C 0.978 176.325 175.328 0.031 0.000 1.044 165 H CA 1.536 57.593 56.048 0.014 0.000 1.178 165 H CB 0.114 29.873 29.762 -0.004 0.000 1.407 165 H HN 0.332 nan 8.280 nan 0.000 0.574 166 K N 0.762 121.266 120.400 0.173 0.000 2.633 166 K HA 0.043 4.363 4.320 -0.000 0.000 0.193 166 K C -0.168 176.543 176.600 0.187 0.000 1.033 166 K CA 0.049 56.396 56.287 0.101 0.000 0.980 166 K CB -0.329 32.197 32.500 0.042 0.000 0.800 166 K HN 0.018 nan 8.250 nan 0.000 0.493 167 V N -0.425 119.591 119.914 0.169 0.000 2.709 167 V HA 0.433 4.553 4.120 -0.000 0.000 0.308 167 V C -1.390 174.761 176.094 0.095 0.000 1.062 167 V CA -0.854 61.536 62.300 0.149 0.000 0.901 167 V CB 2.199 34.069 31.823 0.078 0.000 1.003 167 V HN 0.026 nan 8.190 nan 0.000 0.425 168 D N 2.553 122.974 120.400 0.035 0.000 2.533 168 D HA 0.628 5.268 4.640 -0.000 0.000 0.247 168 D C -0.940 175.256 176.300 -0.175 0.000 1.056 168 D CA -0.048 53.913 54.000 -0.065 0.000 1.054 168 D CB 2.574 43.342 40.800 -0.053 0.000 1.400 168 D HN 0.622 nan 8.370 nan 0.000 0.533 169 V N 0.105 119.830 119.914 -0.315 0.000 2.250 169 V HA 0.709 4.829 4.120 -0.000 0.000 0.268 169 V C -0.171 175.653 176.094 -0.450 0.000 1.043 169 V CA -0.635 61.364 62.300 -0.502 0.000 0.814 169 V CB 0.290 31.512 31.823 -1.003 0.000 1.072 169 V HN 0.347 nan 8.190 nan 0.000 0.451 170 R N 2.669 123.053 120.500 -0.194 0.000 2.919 170 R HA 0.860 5.200 4.340 -0.000 0.000 0.260 170 R C -0.665 175.641 176.300 0.010 0.000 1.067 170 R CA -0.339 55.730 56.100 -0.052 0.000 1.003 170 R CB 2.022 32.284 30.300 -0.063 0.000 1.192 170 R HN 0.930 nan 8.270 nan 0.000 0.488 171 D N -0.941 119.496 120.400 0.061 0.000 3.076 171 D HA 0.441 5.081 4.640 -0.000 0.000 0.301 171 D C 0.342 176.677 176.300 0.058 0.000 1.260 171 D CA -0.575 53.464 54.000 0.066 0.000 1.027 171 D CB 0.265 41.124 40.800 0.099 0.000 1.370 171 D HN 0.323 nan 8.370 nan 0.000 0.602 172 A N -0.355 122.501 122.820 0.061 0.000 1.835 172 A HA 0.065 4.385 4.320 -0.000 0.000 0.215 172 A C 1.453 179.076 177.584 0.065 0.000 1.199 172 A CA 1.963 54.035 52.037 0.059 0.000 0.615 172 A CB -1.627 17.407 19.000 0.056 0.000 0.838 172 A HN 0.765 nan 8.150 nan 0.000 0.444 173 T N -2.084 112.508 114.554 0.064 0.000 2.978 173 T HA 0.486 4.836 4.350 -0.000 0.000 0.278 173 T C 0.477 175.221 174.700 0.074 0.000 0.945 173 T CA 0.293 62.431 62.100 0.064 0.000 1.070 173 T CB 0.132 69.030 68.868 0.050 0.000 0.948 173 T HN 1.551 nan 8.240 nan 0.000 0.617 174 G N 2.297 111.146 108.800 0.082 0.000 2.665 174 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.220 174 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.220 174 G C -0.205 174.749 174.900 0.090 0.000 1.002 174 G CA -0.851 44.303 45.100 0.090 0.000 0.893 174 G HN 0.763 nan 8.290 nan 0.000 0.586 175 I N 2.399 123.029 120.570 0.100 0.000 2.494 175 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 175 I C -0.923 175.277 176.117 0.138 0.000 1.106 175 I CA -0.685 60.671 61.300 0.093 0.000 1.369 175 I CB 0.401 38.457 38.000 0.094 0.000 1.410 175 I HN 0.086 nan 8.210 nan 0.000 0.523 176 D N 9.915 130.363 120.400 0.080 0.000 2.453 176 D HA 0.250 4.890 4.640 -0.000 0.000 0.238 176 D C -1.961 174.306 176.300 -0.054 0.000 1.088 176 D CA -1.262 52.794 54.000 0.093 0.000 0.854 176 D CB 1.427 42.266 40.800 0.065 0.000 1.076 176 D HN 0.311 nan 8.370 nan 0.000 0.533 177 P HA -0.158 nan 4.420 nan 0.000 0.224 177 P C 1.490 178.676 177.300 -0.189 0.000 1.142 177 P CA 0.390 63.434 63.100 -0.092 0.000 0.778 177 P CB 0.537 32.227 31.700 -0.016 0.000 0.764 178 V N 0.095 119.789 119.914 -0.368 0.000 2.302 178 V HA -0.187 3.933 4.120 -0.000 0.000 0.243 178 V C 2.276 178.313 176.094 -0.096 0.000 1.036 178 V CA 2.612 64.728 62.300 -0.306 0.000 1.020 178 V CB -1.068 30.477 31.823 -0.463 0.000 0.657 178 V HN 0.233 nan 8.190 nan 0.000 0.453 179 S N 0.368 116.008 115.700 -0.099 0.000 2.383 179 S HA -0.112 4.358 4.470 -0.000 0.000 0.227 179 S C 1.992 176.575 174.600 -0.027 0.000 1.026 179 S CA 1.700 59.869 58.200 -0.052 0.000 0.981 179 S CB -0.798 62.157 63.200 -0.410 0.000 0.818 179 S HN 0.573 nan 8.310 nan 0.000 0.472 180 L N -0.048 121.125 121.223 -0.083 0.000 2.042 180 L HA 0.007 4.347 4.340 -0.000 0.000 0.210 180 L C 2.309 179.199 176.870 0.033 0.000 1.076 180 L CA 1.271 56.084 54.840 -0.046 0.000 0.749 180 L CB -0.549 41.479 42.059 -0.051 0.000 0.893 180 L HN 0.335 nan 8.230 nan 0.000 0.432 181 I N -0.508 120.087 120.570 0.043 0.000 3.861 181 I HA 0.128 4.298 4.170 -0.000 0.000 0.329 181 I C 1.668 177.841 176.117 0.093 0.000 1.321 181 I CA 0.205 61.540 61.300 0.059 0.000 1.126 181 I CB 0.159 38.191 38.000 0.053 0.000 1.018 181 I HN 0.028 nan 8.210 nan 0.000 0.407 182 A N -0.499 122.431 122.820 0.183 0.000 2.229 182 A HA 0.348 4.668 4.320 -0.000 0.000 0.211 182 A C 0.248 177.940 177.584 0.180 0.000 1.193 182 A CA 0.182 52.334 52.037 0.193 0.000 0.879 182 A CB -0.081 19.067 19.000 0.248 0.000 0.911 182 A HN 0.180 nan 8.150 nan 0.000 0.492 183 F N -0.291 119.643 119.950 -0.025 0.000 2.469 183 F HA 0.342 4.869 4.527 -0.000 0.000 0.332 183 F C 1.022 176.810 175.800 -0.020 0.000 1.103 183 F CA -1.677 56.311 58.000 -0.020 0.000 0.979 183 F CB 1.250 40.239 39.000 -0.018 0.000 1.137 183 F HN 0.102 nan 8.300 nan 0.000 0.463 184 D N 1.500 121.957 120.400 0.096 0.000 2.269 184 D HA -0.058 4.582 4.640 -0.000 0.000 0.208 184 D C -0.253 176.081 176.300 0.057 0.000 0.963 184 D CA 1.032 55.060 54.000 0.047 0.000 0.864 184 D CB 0.392 41.194 40.800 0.004 0.000 0.936 184 D HN 0.493 nan 8.370 nan 0.000 0.505 185 K N 0.772 121.229 120.400 0.095 0.000 2.740 185 K HA 0.237 4.557 4.320 -0.000 0.000 0.246 185 K C -1.015 175.629 176.600 0.072 0.000 1.021 185 K CA -0.466 55.858 56.287 0.062 0.000 1.021 185 K CB 2.909 35.432 32.500 0.038 0.000 1.233 185 K HN -0.214 nan 8.250 nan 0.000 0.497 186 V N 3.653 123.592 119.914 0.041 0.000 2.607 186 V HA 0.147 4.267 4.120 -0.000 0.000 0.289 186 V C 1.013 177.100 176.094 -0.011 0.000 1.053 186 V CA -0.054 62.249 62.300 0.005 0.000 0.996 186 V CB 1.410 33.225 31.823 -0.014 0.000 0.995 186 V HN 0.588 nan 8.190 nan 0.000 0.476 187 V N 5.929 125.833 119.914 -0.017 0.000 2.298 187 V HA 0.123 4.243 4.120 -0.000 0.000 0.226 187 V C 1.194 177.276 176.094 -0.020 0.000 1.053 187 V CA 1.158 63.447 62.300 -0.019 0.000 1.029 187 V CB -0.526 31.313 31.823 0.027 0.000 0.659 187 V HN 1.046 nan 8.190 nan 0.000 0.470 188 M N 0.827 120.431 119.600 0.006 0.000 4.047 188 M HA -0.151 4.329 4.480 -0.000 0.000 0.157 188 M C -0.032 176.279 176.300 0.019 0.000 1.532 188 M CA 0.523 55.834 55.300 0.017 0.000 1.097 188 M CB -0.466 32.144 32.600 0.017 0.000 1.346 188 M HN 0.801 nan 8.290 nan 0.000 0.191 189 T N 1.968 116.550 114.554 0.047 0.000 2.893 189 T HA 0.839 5.189 4.350 -0.000 0.000 0.279 189 T C 1.140 175.861 174.700 0.035 0.000 0.991 189 T CA -0.264 61.872 62.100 0.059 0.000 0.950 189 T CB 1.475 70.410 68.868 0.113 0.000 1.223 189 T HN 0.973 nan 8.240 nan 0.000 0.585 190 A N 0.340 123.181 122.820 0.036 0.000 1.883 190 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 190 A C 2.035 179.632 177.584 0.022 0.000 1.186 190 A CA 2.241 54.288 52.037 0.018 0.000 0.624 190 A CB -1.447 17.565 19.000 0.020 0.000 0.822 190 A HN 0.962 nan 8.150 nan 0.000 0.444 191 D N -0.213 120.207 120.400 0.034 0.000 2.106 191 D HA -0.132 4.508 4.640 -0.000 0.000 0.191 191 D C 2.198 178.519 176.300 0.036 0.000 0.997 191 D CA 1.933 55.953 54.000 0.034 0.000 0.834 191 D CB -0.392 40.432 40.800 0.040 0.000 0.956 191 D HN 0.357 nan 8.370 nan 0.000 0.448 192 A N 0.062 122.907 122.820 0.042 0.000 1.903 192 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 192 A C 2.547 180.162 177.584 0.051 0.000 1.191 192 A CA 2.425 54.491 52.037 0.048 0.000 0.638 192 A CB -1.058 17.971 19.000 0.050 0.000 0.823 192 A HN 0.232 nan 8.150 nan 0.000 0.451 193 V N -0.092 119.846 119.914 0.040 0.000 2.688 193 V HA -0.280 3.840 4.120 -0.000 0.000 0.256 193 V C 2.273 178.390 176.094 0.037 0.000 1.084 193 V CA 2.279 64.602 62.300 0.037 0.000 1.103 193 V CB -0.889 30.924 31.823 -0.016 0.000 0.688 193 V HN 0.556 nan 8.190 nan 0.000 0.480 194 K N 0.329 120.748 120.400 0.031 0.000 1.980 194 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 194 K C 2.353 178.976 176.600 0.039 0.000 1.043 194 K CA 1.627 57.931 56.287 0.028 0.000 0.938 194 K CB -0.273 32.241 32.500 0.023 0.000 0.724 194 K HN 0.428 nan 8.250 nan 0.000 0.438 195 Q N 0.687 120.512 119.800 0.042 0.000 2.079 195 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 195 Q C 2.011 178.046 176.000 0.058 0.000 0.974 195 Q CA 1.103 56.934 55.803 0.046 0.000 0.840 195 Q CB -0.375 28.389 28.738 0.044 0.000 0.898 195 Q HN 0.035 nan 8.270 nan 0.000 0.430 196 V N 1.226 121.182 119.914 0.069 0.000 3.026 196 V HA -0.215 3.905 4.120 -0.000 0.000 0.265 196 V C 2.074 178.233 176.094 0.109 0.000 1.121 196 V CA 1.696 64.048 62.300 0.088 0.000 1.142 196 V CB -0.589 31.296 31.823 0.102 0.000 0.730 196 V HN 0.354 nan 8.190 nan 0.000 0.503 197 E N 1.103 121.361 120.200 0.095 0.000 2.106 197 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 197 E C 2.071 178.720 176.600 0.082 0.000 0.984 197 E CA 1.601 58.061 56.400 0.100 0.000 0.806 197 E CB 0.027 29.764 29.700 0.061 0.000 0.750 197 E HN 0.684 nan 8.360 nan 0.000 0.458 198 E N -1.424 118.814 120.200 0.063 0.000 2.601 198 E HA 0.157 4.507 4.350 -0.000 0.000 0.219 198 E C 1.463 178.093 176.600 0.050 0.000 0.964 198 E CA -0.186 56.244 56.400 0.051 0.000 1.050 198 E CB 0.098 29.823 29.700 0.040 0.000 1.068 198 E HN 0.267 nan 8.360 nan 0.000 0.496 199 M N 0.329 119.962 119.600 0.056 0.000 2.064 199 M HA -0.112 4.368 4.480 -0.000 0.000 0.260 199 M C 1.360 177.695 176.300 0.058 0.000 1.073 199 M CA 1.199 56.535 55.300 0.059 0.000 1.124 199 M CB 0.146 32.786 32.600 0.066 0.000 1.326 199 M HN 0.196 nan 8.290 nan 0.000 0.410 200 L N 0.907 122.158 121.223 0.048 0.000 2.265 200 L HA -0.011 4.329 4.340 -0.000 0.000 0.215 200 L C 1.325 178.211 176.870 0.027 0.000 1.117 200 L CA 1.212 56.065 54.840 0.023 0.000 0.782 200 L CB -2.248 39.800 42.059 -0.017 0.000 0.914 200 L HN 0.618 nan 8.230 nan 0.000 0.441 201 A N 0.000 122.843 122.820 0.039 0.000 2.254 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A CA 0.000 52.059 52.037 0.036 0.000 0.836 201 A CB 0.000 19.020 19.000 0.033 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486