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 3lb9_1_C DATA FIRST_RESID 2 DATA SEQUENCE ATFTQYWSVR QSKRPTGSNA TITFTNHVNA WKSHGMNLGS NWAYQVMATE DATA SEQUENCE GYQSSGSSNV TVWGASTDYW QNWTDGGGIV NAVNGSGGNY SVNWSNTGNF DATA SEQUENCE VVGKGWTTGS PFRTINYNAG VWAPNGNGYL TLYGWTRSPL IEYYVVDSWG DATA SEQUENCE TYRPTGTYKG TVKSDGGTYD IYTTTRYNAP SI 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.700 177.584 0.194 0.000 1.274 2 A CA 0.000 52.057 52.037 0.033 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 3 T N 0.837 115.527 114.554 0.227 0.000 2.921 3 T HA 0.715 5.061 4.350 -0.007 0.000 0.297 3 T C -0.892 174.015 174.700 0.345 0.000 1.013 3 T CA 0.230 62.489 62.100 0.265 0.000 0.990 3 T CB 0.904 69.856 68.868 0.141 0.000 1.023 3 T HN 1.784 nan 8.240 nan 0.000 0.447 4 F N -1.067 118.916 119.950 0.056 0.000 2.877 4 F HA 0.819 5.342 4.527 -0.007 0.000 0.319 4 F C -1.112 174.682 175.800 -0.011 0.000 1.174 4 F CA -1.164 56.846 58.000 0.016 0.000 0.903 4 F CB 0.579 39.598 39.000 0.032 0.000 1.357 4 F HN 0.396 nan 8.300 nan 0.000 0.472 5 T N 0.872 115.366 114.554 -0.101 0.000 2.925 5 T HA 0.588 4.934 4.350 -0.007 0.000 0.285 5 T C -1.202 173.289 174.700 -0.349 0.000 1.021 5 T CA -0.695 61.258 62.100 -0.244 0.000 1.042 5 T CB 1.606 70.390 68.868 -0.139 0.000 1.037 5 T HN 0.577 nan 8.240 nan 0.000 0.481 6 Q N 1.172 120.798 119.800 -0.290 0.000 2.310 6 Q HA 0.389 4.725 4.340 -0.007 0.000 0.270 6 Q C -1.495 174.413 176.000 -0.155 0.000 1.025 6 Q CA -0.872 54.754 55.803 -0.294 0.000 0.772 6 Q CB 1.716 30.390 28.738 -0.105 0.000 1.253 6 Q HN 0.547 nan 8.270 nan 0.000 0.450 7 Y N 0.923 120.985 120.300 -0.396 0.000 2.313 7 Y HA 0.340 4.886 4.550 -0.007 0.000 0.332 7 Y C -0.595 174.916 175.900 -0.649 0.000 1.071 7 Y CA -1.310 56.425 58.100 -0.609 0.000 1.169 7 Y CB 0.544 38.386 38.460 -1.031 0.000 1.192 7 Y HN 0.517 nan 8.280 nan 0.000 0.487 8 W N 0.789 121.945 121.300 -0.239 0.000 2.632 8 W HA 0.609 5.264 4.660 -0.008 0.000 0.328 8 W C -0.437 176.167 176.519 0.142 0.000 1.044 8 W CA -0.635 56.718 57.345 0.015 0.000 1.225 8 W CB 1.889 31.385 29.460 0.060 0.000 1.396 8 W HN 0.220 nan 8.180 nan 0.000 0.499 9 S N 2.189 118.253 115.700 0.607 0.000 2.577 9 S HA 0.462 4.928 4.470 -0.007 0.000 0.294 9 S C -0.922 174.022 174.600 0.574 0.000 1.161 9 S CA -0.574 58.001 58.200 0.625 0.000 1.143 9 S CB 0.446 64.028 63.200 0.637 0.000 0.991 9 S HN 0.206 nan 8.310 nan 0.000 0.475 10 V N 4.855 125.091 119.914 0.537 0.000 2.311 10 V HA 0.374 4.490 4.120 -0.007 0.000 0.275 10 V C 0.652 177.005 176.094 0.431 0.000 1.022 10 V CA -0.881 61.682 62.300 0.439 0.000 0.830 10 V CB 0.816 32.794 31.823 0.259 0.000 1.012 10 V HN 0.741 nan 8.190 nan 0.000 0.452 11 R N 3.503 124.317 120.500 0.523 0.000 2.583 11 R HA -0.004 4.332 4.340 -0.007 0.000 0.274 11 R C 1.107 177.565 176.300 0.264 0.000 0.998 11 R CA 0.428 56.610 56.100 0.135 0.000 1.081 11 R CB 0.502 30.816 30.300 0.023 0.000 0.940 11 R HN 0.749 nan 8.270 nan 0.000 0.413 12 Q N 1.125 120.996 119.800 0.119 0.000 2.172 12 Q HA -0.005 4.330 4.340 -0.007 0.000 0.200 12 Q C -0.115 176.031 176.000 0.243 0.000 0.964 12 Q CA 0.994 56.896 55.803 0.166 0.000 0.855 12 Q CB 0.379 29.165 28.738 0.080 0.000 0.918 12 Q HN 0.445 nan 8.270 nan 0.000 0.444 13 S N 0.592 116.393 115.700 0.169 0.000 2.707 13 S HA 0.254 4.720 4.470 -0.007 0.000 0.312 13 S C -1.061 173.540 174.600 0.002 0.000 1.116 13 S CA -0.726 57.539 58.200 0.109 0.000 1.078 13 S CB 1.165 64.388 63.200 0.040 0.000 0.997 13 S HN 0.092 nan 8.310 nan 0.000 0.477 14 K N 2.383 122.660 120.400 -0.204 0.000 2.434 14 K HA -0.123 4.193 4.320 -0.007 0.000 0.266 14 K C 0.515 177.007 176.600 -0.180 0.000 1.096 14 K CA 0.516 56.517 56.287 -0.477 0.000 1.182 14 K CB 0.205 32.274 32.500 -0.719 0.000 0.813 14 K HN 0.436 nan 8.250 nan 0.000 0.490 15 R N 4.516 124.957 120.500 -0.098 0.000 2.491 15 R HA 0.072 4.407 4.340 -0.007 0.000 0.283 15 R C -2.142 174.148 176.300 -0.017 0.000 1.072 15 R CA -1.480 54.609 56.100 -0.018 0.000 1.048 15 R CB 0.387 30.723 30.300 0.060 0.000 0.983 15 R HN 0.291 nan 8.270 nan 0.000 0.450 16 P HA -0.027 nan 4.420 nan 0.000 0.265 16 P C -1.118 176.200 177.300 0.031 0.000 1.187 16 P CA 0.314 63.425 63.100 0.019 0.000 0.766 16 P CB 0.703 32.413 31.700 0.016 0.000 0.820 17 T N -0.697 113.897 114.554 0.065 0.000 2.841 17 T HA 0.659 5.005 4.350 -0.007 0.000 0.285 17 T C 0.562 175.320 174.700 0.097 0.000 0.991 17 T CA -0.030 62.124 62.100 0.090 0.000 0.966 17 T CB 1.661 70.624 68.868 0.159 0.000 0.962 17 T HN 0.637 nan 8.240 nan 0.000 0.438 18 G N 2.342 111.185 108.800 0.073 0.000 3.302 18 G HA2 0.067 4.023 3.960 -0.007 0.000 0.216 18 G HA3 0.067 4.023 3.960 -0.007 0.000 0.216 18 G C 0.176 175.107 174.900 0.052 0.000 1.008 18 G CA 0.080 45.224 45.100 0.073 0.000 0.852 18 G HN 1.353 nan 8.290 nan 0.000 0.485 19 S N 0.544 116.258 115.700 0.024 0.000 2.747 19 S HA 0.646 5.112 4.470 -0.007 0.000 0.300 19 S C -0.167 174.415 174.600 -0.030 0.000 1.121 19 S CA -0.798 57.413 58.200 0.018 0.000 0.995 19 S CB 1.246 64.456 63.200 0.017 0.000 1.113 19 S HN 0.322 nan 8.310 nan 0.000 0.547 20 N N 0.875 119.580 118.700 0.008 0.000 2.492 20 N HA 0.429 5.165 4.740 -0.007 0.000 0.262 20 N C -0.467 174.958 175.510 -0.141 0.000 1.202 20 N CA 0.272 53.310 53.050 -0.020 0.000 0.926 20 N CB 0.879 39.452 38.487 0.144 0.000 1.078 20 N HN 0.839 nan 8.380 nan 0.000 0.454 21 A N 1.673 124.276 122.820 -0.362 0.000 2.539 21 A HA 0.649 4.965 4.320 -0.007 0.000 0.296 21 A C -0.636 176.770 177.584 -0.296 0.000 1.073 21 A CA -0.615 51.205 52.037 -0.363 0.000 0.700 21 A CB 1.782 20.470 19.000 -0.519 0.000 1.296 21 A HN 0.457 nan 8.150 nan 0.000 0.405 22 T N 1.555 116.088 114.554 -0.035 0.000 2.861 22 T HA 0.564 4.910 4.350 -0.007 0.000 0.287 22 T C -0.647 174.166 174.700 0.188 0.000 1.003 22 T CA -0.071 62.083 62.100 0.090 0.000 0.977 22 T CB 0.818 69.740 68.868 0.090 0.000 0.996 22 T HN 0.435 nan 8.240 nan 0.000 0.448 23 I N 3.104 123.805 120.570 0.218 0.000 2.388 23 I HA 0.197 4.363 4.170 -0.007 0.000 0.281 23 I C 0.329 176.542 176.117 0.159 0.000 1.046 23 I CA -0.545 60.874 61.300 0.198 0.000 1.187 23 I CB 1.084 39.173 38.000 0.147 0.000 1.351 23 I HN 0.560 nan 8.210 nan 0.000 0.472 24 T N 6.432 121.080 114.554 0.156 0.000 3.182 24 T HA 0.006 4.351 4.350 -0.007 0.000 0.274 24 T C 0.977 175.761 174.700 0.140 0.000 0.997 24 T CA -0.118 62.047 62.100 0.108 0.000 1.082 24 T CB -0.274 68.625 68.868 0.052 0.000 1.005 24 T HN 0.385 nan 8.240 nan 0.000 0.688 25 F N 2.937 122.848 119.950 -0.065 0.000 2.269 25 F HA -0.102 4.421 4.527 -0.006 0.000 0.301 25 F C 2.399 178.055 175.800 -0.241 0.000 1.082 25 F CA 1.178 59.084 58.000 -0.157 0.000 1.360 25 F CB -0.440 38.414 39.000 -0.244 0.000 1.041 25 F HN 0.454 nan 8.300 nan 0.000 0.512 26 T N -0.458 113.920 114.554 -0.292 0.000 2.962 26 T HA -0.148 4.198 4.350 -0.007 0.000 0.270 26 T C 1.716 176.184 174.700 -0.386 0.000 1.088 26 T CA 1.852 63.704 62.100 -0.413 0.000 1.127 26 T CB -0.518 68.259 68.868 -0.151 0.000 0.883 26 T HN 0.493 nan 8.240 nan 0.000 0.493 27 N N -0.524 117.991 118.700 -0.309 0.000 2.216 27 N HA -0.046 4.689 4.740 -0.007 0.000 0.183 27 N C 1.767 176.945 175.510 -0.554 0.000 1.017 27 N CA 0.824 53.661 53.050 -0.353 0.000 0.861 27 N CB -0.042 38.264 38.487 -0.302 0.000 0.986 27 N HN 0.500 nan 8.380 nan 0.000 0.428 28 H N 0.149 118.827 119.070 -0.653 0.000 2.372 28 H HA 0.026 4.578 4.556 -0.007 0.000 0.301 28 H C 2.248 176.669 175.328 -1.511 0.000 1.065 28 H CA 0.841 56.254 56.048 -1.058 0.000 1.364 28 H CB -0.039 29.089 29.762 -1.057 0.000 1.406 28 H HN 0.042 nan 8.280 nan 0.000 0.521 29 V N 2.086 121.273 119.914 -1.213 0.000 2.287 29 V HA -0.252 3.864 4.120 -0.007 0.000 0.248 29 V C 2.079 177.862 176.094 -0.519 0.000 1.053 29 V CA 1.742 63.479 62.300 -0.938 0.000 1.027 29 V CB -0.358 30.891 31.823 -0.956 0.000 0.646 29 V HN 0.453 nan 8.190 nan 0.000 0.447 30 N N 0.150 118.581 118.700 -0.450 0.000 2.309 30 N HA -0.055 4.681 4.740 -0.007 0.000 0.182 30 N C 1.822 177.209 175.510 -0.205 0.000 1.018 30 N CA 1.444 54.335 53.050 -0.265 0.000 0.876 30 N CB -0.320 38.038 38.487 -0.215 0.000 0.972 30 N HN 0.506 nan 8.380 nan 0.000 0.434 31 A N 0.578 123.229 122.820 -0.282 0.000 1.898 31 A HA -0.096 4.220 4.320 -0.007 0.000 0.216 31 A C 1.760 179.424 177.584 0.132 0.000 1.181 31 A CA 0.872 52.845 52.037 -0.106 0.000 0.620 31 A CB -0.753 18.125 19.000 -0.203 0.000 0.819 31 A HN 0.297 nan 8.150 nan 0.000 0.442 32 W N 0.145 121.393 121.300 -0.088 0.000 2.436 32 W HA 0.034 4.690 4.660 -0.007 0.000 0.284 32 W C 2.117 178.547 176.519 -0.149 0.000 1.225 32 W CA 0.855 58.111 57.345 -0.149 0.000 1.271 32 W CB -0.837 28.458 29.460 -0.275 0.000 1.114 32 W HN 0.395 nan 8.180 nan 0.000 0.559 33 K N 1.052 121.483 120.400 0.051 0.000 2.097 33 K HA -0.155 4.161 4.320 -0.007 0.000 0.206 33 K C 2.038 178.617 176.600 -0.036 0.000 1.049 33 K CA 2.022 58.301 56.287 -0.014 0.000 0.933 33 K CB -0.172 32.292 32.500 -0.059 0.000 0.717 33 K HN 0.033 nan 8.250 nan 0.000 0.442 34 S N -0.923 114.740 115.700 -0.061 0.000 2.593 34 S HA -0.003 4.463 4.470 -0.007 0.000 0.217 34 S C 0.982 175.432 174.600 -0.249 0.000 0.966 34 S CA 0.060 58.170 58.200 -0.149 0.000 0.914 34 S CB -0.056 63.030 63.200 -0.191 0.000 0.776 34 S HN 0.317 nan 8.310 nan 0.000 0.523 35 H N 0.881 119.918 119.070 -0.054 0.000 2.592 35 H HA 0.340 4.892 4.556 -0.007 0.000 0.279 35 H C 1.423 176.692 175.328 -0.098 0.000 1.089 35 H CA 0.273 56.276 56.048 -0.076 0.000 1.150 35 H CB 0.401 30.115 29.762 -0.081 0.000 1.575 35 H HN 0.583 nan 8.280 nan 0.000 0.547 36 G N 1.833 110.627 108.800 -0.011 0.000 2.160 36 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.244 36 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.244 36 G C 0.257 175.107 174.900 -0.084 0.000 1.022 36 G CA 0.125 45.204 45.100 -0.035 0.000 0.741 36 G HN 0.297 nan 8.290 nan 0.000 0.508 37 M N 0.771 120.281 119.600 -0.150 0.000 2.182 37 M HA 0.318 4.794 4.480 -0.007 0.000 0.285 37 M C -0.503 175.674 176.300 -0.204 0.000 0.956 37 M CA -0.687 54.359 55.300 -0.423 0.000 0.878 37 M CB 0.749 32.751 32.600 -0.997 0.000 1.373 37 M HN 0.076 nan 8.290 nan 0.000 0.393 38 N N 2.069 120.782 118.700 0.022 0.000 2.518 38 N HA 0.604 5.340 4.740 -0.007 0.000 0.283 38 N C -0.607 175.042 175.510 0.231 0.000 1.119 38 N CA -0.252 52.860 53.050 0.104 0.000 0.983 38 N CB 1.287 39.810 38.487 0.059 0.000 1.139 38 N HN 0.494 nan 8.380 nan 0.000 0.465 39 L N 0.099 121.419 121.223 0.163 0.000 2.448 39 L HA 0.560 4.896 4.340 -0.007 0.000 0.258 39 L C 1.458 178.267 176.870 -0.102 0.000 1.104 39 L CA -0.901 53.967 54.840 0.045 0.000 0.800 39 L CB 0.540 42.569 42.059 -0.049 0.000 1.241 39 L HN 0.542 nan 8.230 nan 0.000 0.472 40 G N -0.845 107.783 108.800 -0.286 0.000 2.572 40 G HA2 0.255 4.211 3.960 -0.007 0.000 0.261 40 G HA3 0.255 4.211 3.960 -0.007 0.000 0.261 40 G C 0.616 175.336 174.900 -0.299 0.000 1.197 40 G CA 0.087 45.023 45.100 -0.273 0.000 0.870 40 G HN 0.707 nan 8.290 nan 0.000 0.548 41 S N -0.850 114.764 115.700 -0.143 0.000 2.575 41 S HA 0.094 4.559 4.470 -0.007 0.000 0.215 41 S C 0.676 175.278 174.600 0.004 0.000 0.966 41 S CA -0.295 57.895 58.200 -0.016 0.000 0.911 41 S CB 0.064 63.280 63.200 0.026 0.000 0.780 41 S HN 0.430 nan 8.310 nan 0.000 0.514 42 N N 0.937 119.558 118.700 -0.131 0.000 2.626 42 N HA 0.300 5.036 4.740 -0.007 0.000 0.249 42 N C -2.090 173.350 175.510 -0.116 0.000 1.021 42 N CA -0.514 52.504 53.050 -0.053 0.000 0.886 42 N CB 0.540 38.992 38.487 -0.058 0.000 1.149 42 N HN 0.325 nan 8.380 nan 0.000 0.517 43 W N 2.989 124.284 121.300 -0.009 0.000 2.335 43 W HA 0.574 5.229 4.660 -0.007 0.000 0.306 43 W C 0.803 177.300 176.519 -0.037 0.000 1.216 43 W CA -0.330 57.008 57.345 -0.011 0.000 1.237 43 W CB 0.800 30.260 29.460 -0.000 0.000 1.243 43 W HN 0.454 nan 8.180 nan 0.000 0.493 44 A N 3.920 126.795 122.820 0.091 0.000 2.951 44 A HA 0.601 4.917 4.320 -0.007 0.000 0.239 44 A C -0.694 176.862 177.584 -0.046 0.000 1.623 44 A CA -0.554 51.462 52.037 -0.034 0.000 0.868 44 A CB -0.440 18.429 19.000 -0.218 0.000 1.712 44 A HN 0.621 nan 8.150 nan 0.000 0.558 45 Y N -1.268 118.942 120.300 -0.150 0.000 2.459 45 Y HA 0.457 5.003 4.550 -0.007 0.000 0.349 45 Y C 0.155 175.966 175.900 -0.149 0.000 1.266 45 Y CA 0.028 57.923 58.100 -0.341 0.000 1.483 45 Y CB 0.342 38.251 38.460 -0.917 0.000 1.362 45 Y HN 0.669 nan 8.280 nan 0.000 0.628 46 Q N 2.564 122.434 119.800 0.118 0.000 2.334 46 Q HA 0.574 4.910 4.340 -0.007 0.000 0.249 46 Q C -2.170 174.024 176.000 0.323 0.000 0.909 46 Q CA -0.813 55.083 55.803 0.155 0.000 0.823 46 Q CB 1.875 30.725 28.738 0.187 0.000 1.353 46 Q HN 0.952 nan 8.270 nan 0.000 0.433 47 V N 1.274 121.308 119.914 0.199 0.000 2.876 47 V HA 0.685 4.800 4.120 -0.007 0.000 0.312 47 V C -0.655 175.505 176.094 0.109 0.000 1.085 47 V CA -1.168 61.238 62.300 0.176 0.000 0.945 47 V CB 1.883 33.796 31.823 0.150 0.000 1.017 47 V HN 0.906 nan 8.190 nan 0.000 0.428 48 M N 4.462 124.109 119.600 0.079 0.000 2.383 48 M HA 0.742 5.218 4.480 -0.007 0.000 0.337 48 M C 0.024 176.354 176.300 0.051 0.000 1.422 48 M CA -0.105 55.200 55.300 0.009 0.000 1.333 48 M CB -0.663 31.913 32.600 -0.040 0.000 1.488 48 M HN 1.211 nan 8.290 nan 0.000 0.454 49 A N 3.221 126.063 122.820 0.037 0.000 2.299 49 A HA 0.859 5.175 4.320 -0.007 0.000 0.332 49 A C -0.386 177.275 177.584 0.127 0.000 1.131 49 A CA -0.639 51.425 52.037 0.045 0.000 0.844 49 A CB 0.951 19.963 19.000 0.020 0.000 1.251 49 A HN 0.637 nan 8.150 nan 0.000 0.486 50 T N 1.237 115.881 114.554 0.150 0.000 2.833 50 T HA 0.436 4.781 4.350 -0.007 0.000 0.297 50 T C -0.572 174.101 174.700 -0.044 0.000 1.015 50 T CA -0.142 62.093 62.100 0.225 0.000 0.963 50 T CB 0.635 69.785 68.868 0.469 0.000 0.955 50 T HN 0.696 nan 8.240 nan 0.000 0.449 51 E N 2.068 122.210 120.200 -0.097 0.000 2.202 51 E HA 0.724 5.070 4.350 -0.007 0.000 0.272 51 E C -0.419 175.706 176.600 -0.791 0.000 0.951 51 E CA -0.790 55.337 56.400 -0.454 0.000 0.813 51 E CB 1.281 30.937 29.700 -0.073 0.000 1.151 51 E HN 0.736 nan 8.360 nan 0.000 0.398 52 G N 2.082 110.055 108.800 -1.378 0.000 2.753 52 G HA2 0.403 4.358 3.960 -0.007 0.000 0.297 52 G HA3 0.403 4.358 3.960 -0.007 0.000 0.297 52 G C -2.288 172.356 174.900 -0.426 0.000 1.430 52 G CA -0.456 44.052 45.100 -0.985 0.000 1.040 52 G HN 0.383 nan 8.290 nan 0.000 0.530 53 Y N 1.113 121.265 120.300 -0.247 0.000 2.386 53 Y HA 0.417 4.963 4.550 -0.006 0.000 0.334 53 Y C 0.616 176.521 175.900 0.009 0.000 1.002 53 Y CA -0.574 57.476 58.100 -0.084 0.000 1.068 53 Y CB 1.775 40.174 38.460 -0.102 0.000 1.203 53 Y HN 0.804 nan 8.280 nan 0.000 0.443 54 Q N 2.326 121.847 119.800 -0.466 0.000 2.423 54 Q HA -0.242 4.094 4.340 -0.007 0.000 0.332 54 Q C -0.385 175.583 176.000 -0.052 0.000 1.355 54 Q CA 1.433 57.039 55.803 -0.329 0.000 0.947 54 Q CB -1.077 27.357 28.738 -0.507 0.000 1.189 54 Q HN 0.561 nan 8.270 nan 0.000 0.418 55 S N -1.227 114.550 115.700 0.130 0.000 2.874 55 S HA 0.824 5.290 4.470 -0.007 0.000 0.318 55 S C -1.163 173.684 174.600 0.413 0.000 1.109 55 S CA 0.100 58.475 58.200 0.293 0.000 0.878 55 S CB 2.525 65.983 63.200 0.429 0.000 1.307 55 S HN 0.362 nan 8.310 nan 0.000 0.592 56 S N -0.539 115.387 115.700 0.376 0.000 2.546 56 S HA 0.589 5.055 4.470 -0.007 0.000 0.303 56 S C -0.577 173.669 174.600 -0.591 0.000 1.067 56 S CA 0.171 58.262 58.200 -0.181 0.000 0.944 56 S CB 0.282 63.418 63.200 -0.106 0.000 1.155 56 S HN 1.520 nan 8.310 nan 0.000 0.449 57 G N 1.902 109.764 108.800 -1.563 0.000 2.428 57 G HA2 0.666 4.622 3.960 -0.007 0.000 0.305 57 G HA3 0.666 4.622 3.960 -0.007 0.000 0.305 57 G C -1.343 172.651 174.900 -1.509 0.000 1.260 57 G CA 0.141 44.488 45.100 -1.254 0.000 0.853 57 G HN 1.136 nan 8.290 nan 0.000 0.480 58 S N -1.476 113.722 115.700 -0.836 0.000 2.595 58 S HA 0.859 5.325 4.470 -0.007 0.000 0.281 58 S C -0.851 173.745 174.600 -0.008 0.000 1.117 58 S CA 0.333 58.311 58.200 -0.370 0.000 0.873 58 S CB 1.733 64.813 63.200 -0.200 0.000 1.108 58 S HN 1.838 nan 8.310 nan 0.000 0.477 59 S N 1.837 117.681 115.700 0.240 0.000 2.547 59 S HA 0.604 5.070 4.470 -0.007 0.000 0.270 59 S C -1.856 172.905 174.600 0.269 0.000 1.150 59 S CA -0.736 57.697 58.200 0.389 0.000 0.850 59 S CB 1.350 64.972 63.200 0.704 0.000 1.118 59 S HN 0.864 nan 8.310 nan 0.000 0.461 60 N N 2.209 121.025 118.700 0.194 0.000 2.519 60 N HA 0.615 5.351 4.740 -0.007 0.000 0.291 60 N C -1.930 173.549 175.510 -0.052 0.000 1.107 60 N CA -0.419 52.657 53.050 0.045 0.000 0.904 60 N CB 1.644 40.174 38.487 0.073 0.000 1.500 60 N HN 0.437 nan 8.380 nan 0.000 0.510 61 V N 1.792 121.487 119.914 -0.365 0.000 2.735 61 V HA 0.619 4.735 4.120 -0.007 0.000 0.310 61 V C -0.394 175.543 176.094 -0.262 0.000 1.061 61 V CA -0.545 61.548 62.300 -0.345 0.000 0.913 61 V CB 2.082 33.605 31.823 -0.501 0.000 1.005 61 V HN 0.646 nan 8.190 nan 0.000 0.428 62 T N 3.226 117.766 114.554 -0.023 0.000 2.840 62 T HA 0.665 5.011 4.350 -0.007 0.000 0.287 62 T C -0.535 174.145 174.700 -0.033 0.000 0.991 62 T CA -0.387 61.766 62.100 0.089 0.000 0.964 62 T CB 1.621 70.644 68.868 0.258 0.000 0.954 62 T HN 0.394 nan 8.240 nan 0.000 0.438 63 V N 3.418 123.360 119.914 0.047 0.000 2.881 63 V HA 0.836 4.952 4.120 -0.007 0.000 0.316 63 V C -0.438 175.723 176.094 0.112 0.000 1.070 63 V CA -0.711 61.531 62.300 -0.097 0.000 0.976 63 V CB 1.656 33.478 31.823 -0.002 0.000 1.038 63 V HN 1.093 nan 8.190 nan 0.000 0.446 64 W N -0.115 121.322 121.300 0.228 0.000 4.152 64 W HA 0.702 5.357 4.660 -0.008 0.000 0.369 64 W C 0.754 177.460 176.519 0.311 0.000 3.063 64 W CA 0.013 57.489 57.345 0.217 0.000 1.293 64 W CB -0.130 29.423 29.460 0.155 0.000 1.849 64 W HN 1.300 nan 8.180 nan 0.000 0.515 65 G N 0.444 109.719 108.800 0.792 0.000 2.163 65 G HA2 0.319 4.275 3.960 -0.007 0.000 0.213 65 G HA3 0.319 4.275 3.960 -0.007 0.000 0.213 65 G C 0.663 175.785 174.900 0.370 0.000 0.991 65 G CA 1.584 46.985 45.100 0.502 0.000 0.653 65 G HN 2.348 nan 8.290 nan 0.000 0.518 66 A N -2.748 120.292 122.820 0.367 0.000 3.260 66 A HA 0.372 4.688 4.320 -0.007 0.000 0.198 66 A C 0.579 178.306 177.584 0.239 0.000 1.294 66 A CA 1.058 53.236 52.037 0.234 0.000 1.163 66 A CB -1.142 17.971 19.000 0.187 0.000 0.968 66 A HN 2.084 nan 8.150 nan 0.000 0.472 67 S N -0.301 115.560 115.700 0.269 0.000 2.533 67 S HA 0.665 5.131 4.470 -0.007 0.000 0.271 67 S C -0.418 174.304 174.600 0.204 0.000 1.143 67 S CA 0.132 58.456 58.200 0.207 0.000 0.891 67 S CB 1.896 65.189 63.200 0.154 0.000 1.105 67 S HN 1.734 nan 8.310 nan 0.000 0.468 68 T N -1.339 113.235 114.554 0.034 0.000 2.940 68 T HA 0.736 5.082 4.350 -0.007 0.000 0.288 68 T C -0.802 173.850 174.700 -0.080 0.000 1.033 68 T CA -0.686 61.268 62.100 -0.243 0.000 1.033 68 T CB 1.427 69.974 68.868 -0.536 0.000 1.079 68 T HN 0.599 nan 8.240 nan 0.000 0.496 69 D N -0.643 119.718 120.400 -0.064 0.000 2.760 69 D HA 0.208 4.843 4.640 -0.007 0.000 0.314 69 D C -0.795 175.608 176.300 0.172 0.000 1.464 69 D CA -0.420 53.629 54.000 0.082 0.000 0.797 69 D CB -0.469 40.416 40.800 0.141 0.000 1.149 69 D HN 0.570 nan 8.370 nan 0.000 0.455 70 Y N 0.201 120.483 120.300 -0.028 0.000 2.482 70 Y HA 0.445 4.991 4.550 -0.007 0.000 0.334 70 Y C -2.131 173.812 175.900 0.070 0.000 1.091 70 Y CA -1.296 56.817 58.100 0.021 0.000 1.027 70 Y CB 1.708 40.178 38.460 0.017 0.000 1.306 70 Y HN 0.159 nan 8.280 nan 0.000 0.446 71 W N 8.569 129.412 121.300 -0.762 0.000 2.538 71 W HA 0.497 5.153 4.660 -0.008 0.000 0.322 71 W C -1.811 174.270 176.519 -0.730 0.000 1.028 71 W CA -0.726 56.289 57.345 -0.549 0.000 1.228 71 W CB 2.027 31.292 29.460 -0.326 0.000 1.356 71 W HN 0.730 nan 8.180 nan 0.000 0.452 72 Q N 5.142 124.237 119.800 -1.175 0.000 2.307 72 Q HA 0.292 4.627 4.340 -0.007 0.000 0.262 72 Q C -1.486 173.819 176.000 -1.159 0.000 0.961 72 Q CA -0.048 55.198 55.803 -0.929 0.000 0.882 72 Q CB 1.243 29.725 28.738 -0.427 0.000 1.264 72 Q HN 0.428 nan 8.270 nan 0.000 0.446 73 N N 4.645 122.946 118.700 -0.665 0.000 2.732 73 N HA 0.198 4.934 4.740 -0.007 0.000 0.247 73 N C -2.492 173.009 175.510 -0.015 0.000 1.305 73 N CA -0.308 52.527 53.050 -0.360 0.000 0.762 73 N CB 0.374 38.732 38.487 -0.215 0.000 1.361 73 N HN 0.709 nan 8.380 nan 0.000 0.545 74 W N 3.094 124.324 121.300 -0.116 0.000 2.656 74 W HA 0.591 5.248 4.660 -0.005 0.000 0.327 74 W C -0.953 175.603 176.519 0.062 0.000 1.041 74 W CA -0.545 56.784 57.345 -0.027 0.000 1.229 74 W CB 1.634 31.081 29.460 -0.023 0.000 1.397 74 W HN 0.237 nan 8.180 nan 0.000 0.479 75 T N 5.236 119.292 114.554 -0.830 0.000 2.890 75 T HA 0.117 4.463 4.350 -0.007 0.000 0.295 75 T C 0.873 174.887 174.700 -1.143 0.000 0.993 75 T CA -0.194 61.411 62.100 -0.825 0.000 0.979 75 T CB 0.718 69.359 68.868 -0.380 0.000 0.967 75 T HN 0.631 nan 8.240 nan 0.000 0.441 76 D N 4.045 123.680 120.400 -1.276 0.000 2.158 76 D HA 0.034 4.670 4.640 -0.007 0.000 0.197 76 D C 1.408 177.540 176.300 -0.280 0.000 0.995 76 D CA 2.096 55.687 54.000 -0.683 0.000 0.846 76 D CB -0.266 40.414 40.800 -0.200 0.000 0.941 76 D HN 0.948 nan 8.370 nan 0.000 0.456 77 G N -0.638 108.021 108.800 -0.236 0.000 4.455 77 G HA2 0.055 4.011 3.960 -0.007 0.000 0.182 77 G HA3 0.055 4.011 3.960 -0.007 0.000 0.182 77 G C 0.644 175.487 174.900 -0.095 0.000 1.631 77 G CA 0.098 45.121 45.100 -0.129 0.000 0.878 77 G HN 0.663 nan 8.290 nan 0.000 0.295 78 G N 0.831 109.592 108.800 -0.065 0.000 2.484 78 G HA2 0.579 4.534 3.960 -0.007 0.000 0.235 78 G HA3 0.579 4.534 3.960 -0.007 0.000 0.235 78 G C 1.074 175.941 174.900 -0.055 0.000 1.282 78 G CA 1.543 46.614 45.100 -0.048 0.000 0.857 78 G HN 1.977 nan 8.290 nan 0.000 0.571 79 G N -0.137 108.637 108.800 -0.043 0.000 2.796 79 G HA2 0.021 3.977 3.960 -0.007 0.000 0.226 79 G HA3 0.021 3.977 3.960 -0.007 0.000 0.226 79 G C -0.580 174.285 174.900 -0.059 0.000 1.381 79 G CA 0.016 45.094 45.100 -0.037 0.000 0.867 79 G HN 0.998 nan 8.290 nan 0.000 0.552 80 I N -0.582 119.957 120.570 -0.052 0.000 2.474 80 I HA 0.586 4.752 4.170 -0.007 0.000 0.294 80 I C 0.199 176.263 176.117 -0.088 0.000 1.005 80 I CA -0.723 60.538 61.300 -0.066 0.000 1.113 80 I CB 2.204 40.178 38.000 -0.044 0.000 1.289 80 I HN 0.506 nan 8.210 nan 0.000 0.436 81 V N 5.383 125.222 119.914 -0.125 0.000 2.385 81 V HA 0.351 4.467 4.120 -0.007 0.000 0.277 81 V C -0.483 175.585 176.094 -0.044 0.000 1.012 81 V CA -0.785 61.418 62.300 -0.162 0.000 0.832 81 V CB 1.092 32.665 31.823 -0.417 0.000 1.028 81 V HN 0.586 nan 8.190 nan 0.000 0.436 82 N N 4.139 122.852 118.700 0.023 0.000 2.968 82 N HA 0.376 5.112 4.740 -0.007 0.000 0.271 82 N C 0.340 175.930 175.510 0.134 0.000 1.174 82 N CA 0.085 53.171 53.050 0.060 0.000 1.096 82 N CB 1.357 39.870 38.487 0.043 0.000 1.403 82 N HN 0.813 nan 8.380 nan 0.000 0.522 83 A N 0.852 123.775 122.820 0.171 0.000 2.363 83 A HA 0.453 4.769 4.320 -0.007 0.000 0.270 83 A C 0.124 177.893 177.584 0.309 0.000 1.121 83 A CA -0.403 51.822 52.037 0.313 0.000 0.800 83 A CB 0.698 19.917 19.000 0.365 0.000 1.052 83 A HN 0.243 nan 8.150 nan 0.000 0.493 84 V N 4.069 124.173 119.914 0.316 0.000 2.378 84 V HA 0.173 4.289 4.120 -0.007 0.000 0.288 84 V C 0.317 176.342 176.094 -0.115 0.000 1.016 84 V CA -0.857 61.503 62.300 0.101 0.000 0.840 84 V CB 1.433 33.309 31.823 0.087 0.000 0.994 84 V HN 0.930 nan 8.190 nan 0.000 0.431 85 N N 4.555 122.879 118.700 -0.628 0.000 2.819 85 N HA 0.082 4.818 4.740 -0.007 0.000 0.284 85 N C 0.567 175.801 175.510 -0.459 0.000 1.196 85 N CA 0.238 52.591 53.050 -1.162 0.000 1.114 85 N CB 0.848 38.374 38.487 -1.602 0.000 1.437 85 N HN 0.819 nan 8.380 nan 0.000 0.518 86 G N 1.096 109.782 108.800 -0.191 0.000 2.712 86 G HA2 0.075 4.031 3.960 -0.007 0.000 0.258 86 G HA3 0.075 4.031 3.960 -0.007 0.000 0.258 86 G C 0.204 175.068 174.900 -0.061 0.000 1.241 86 G CA -0.330 44.731 45.100 -0.065 0.000 0.923 86 G HN 0.585 nan 8.290 nan 0.000 0.548 87 S N -0.842 114.846 115.700 -0.019 0.000 2.608 87 S HA 0.528 4.993 4.470 -0.007 0.000 0.261 87 S C 1.445 176.066 174.600 0.034 0.000 1.314 87 S CA 0.450 58.647 58.200 -0.006 0.000 0.992 87 S CB 0.501 63.703 63.200 0.003 0.000 0.935 87 S HN 2.405 nan 8.310 nan 0.000 0.564 88 G N 1.297 110.120 108.800 0.039 0.000 2.652 88 G HA2 -0.204 3.752 3.960 -0.007 0.000 0.318 88 G HA3 -0.204 3.752 3.960 -0.007 0.000 0.318 88 G C 0.717 175.681 174.900 0.105 0.000 1.295 88 G CA 0.343 45.488 45.100 0.075 0.000 0.999 88 G HN 1.927 nan 8.290 nan 0.000 0.548 89 G N 0.519 109.420 108.800 0.169 0.000 3.371 89 G HA2 0.352 4.308 3.960 -0.007 0.000 0.248 89 G HA3 0.352 4.308 3.960 -0.007 0.000 0.248 89 G C 0.450 175.490 174.900 0.233 0.000 1.161 89 G CA 0.744 45.965 45.100 0.202 0.000 0.796 89 G HN 0.787 nan 8.290 nan 0.000 0.539 90 N N 0.107 118.924 118.700 0.196 0.000 2.456 90 N HA 0.459 5.194 4.740 -0.007 0.000 0.288 90 N C -1.298 174.355 175.510 0.239 0.000 1.059 90 N CA -0.520 52.635 53.050 0.174 0.000 0.946 90 N CB 1.294 39.856 38.487 0.125 0.000 1.150 90 N HN 0.191 nan 8.380 nan 0.000 0.479 91 Y N 0.044 120.449 120.300 0.174 0.000 2.544 91 Y HA 0.517 5.063 4.550 -0.007 0.000 0.342 91 Y C -1.492 174.554 175.900 0.243 0.000 1.062 91 Y CA -1.077 57.158 58.100 0.226 0.000 1.023 91 Y CB 0.809 39.540 38.460 0.452 0.000 1.308 91 Y HN 0.407 nan 8.280 nan 0.000 0.457 92 S N 1.921 117.842 115.700 0.368 0.000 2.548 92 S HA 0.915 5.381 4.470 -0.007 0.000 0.286 92 S C -1.719 173.133 174.600 0.420 0.000 1.098 92 S CA -0.738 57.630 58.200 0.281 0.000 0.930 92 S CB 1.772 65.070 63.200 0.163 0.000 1.070 92 S HN 0.866 nan 8.310 nan 0.000 0.480 93 V N 1.927 122.097 119.914 0.426 0.000 2.876 93 V HA 0.633 4.749 4.120 -0.007 0.000 0.312 93 V C -0.931 175.395 176.094 0.387 0.000 1.085 93 V CA -0.800 61.788 62.300 0.479 0.000 0.945 93 V CB 2.076 34.297 31.823 0.663 0.000 1.017 93 V HN 0.988 nan 8.190 nan 0.000 0.428 94 N N 3.102 121.979 118.700 0.296 0.000 2.607 94 N HA 0.323 5.059 4.740 -0.007 0.000 0.271 94 N C -1.315 174.250 175.510 0.091 0.000 1.142 94 N CA -0.340 52.765 53.050 0.091 0.000 0.810 94 N CB 1.998 40.494 38.487 0.015 0.000 1.306 94 N HN 0.846 nan 8.380 nan 0.000 0.536 95 W N 1.585 122.821 121.300 -0.107 0.000 2.655 95 W HA 0.786 5.444 4.660 -0.003 0.000 0.358 95 W C -0.373 176.078 176.519 -0.114 0.000 1.100 95 W CA -1.015 56.205 57.345 -0.208 0.000 1.195 95 W CB 1.099 30.283 29.460 -0.459 0.000 1.403 95 W HN 0.191 nan 8.180 nan 0.000 0.589 96 S N 1.897 117.616 115.700 0.032 0.000 2.592 96 S HA 0.226 4.692 4.470 -0.007 0.000 0.275 96 S C -0.722 173.897 174.600 0.032 0.000 1.169 96 S CA -0.677 57.500 58.200 -0.038 0.000 0.958 96 S CB 0.148 63.297 63.200 -0.084 0.000 1.095 96 S HN 0.749 nan 8.310 nan 0.000 0.471 97 N N 2.111 120.834 118.700 0.039 0.000 2.714 97 N HA -0.140 4.595 4.740 -0.007 0.000 0.252 97 N C 0.145 175.675 175.510 0.034 0.000 1.014 97 N CA 1.696 54.762 53.050 0.025 0.000 0.735 97 N CB -1.573 36.909 38.487 -0.009 0.000 0.924 97 N HN 0.944 nan 8.380 nan 0.000 0.540 98 T N -4.544 110.072 114.554 0.104 0.000 2.884 98 T HA 0.741 5.087 4.350 -0.007 0.000 0.277 98 T C 1.238 175.948 174.700 0.016 0.000 0.976 98 T CA -0.131 62.012 62.100 0.072 0.000 0.956 98 T CB 2.214 71.157 68.868 0.125 0.000 1.113 98 T HN 0.133 nan 8.240 nan 0.000 0.554 99 G N -0.202 108.606 108.800 0.014 0.000 3.441 99 G HA2 0.296 4.252 3.960 -0.007 0.000 0.195 99 G HA3 0.296 4.252 3.960 -0.007 0.000 0.195 99 G C -0.200 174.793 174.900 0.155 0.000 1.633 99 G CA -0.679 44.392 45.100 -0.048 0.000 0.895 99 G HN 0.854 nan 8.290 nan 0.000 0.654 100 N N -0.138 118.763 118.700 0.335 0.000 2.498 100 N HA 0.524 5.259 4.740 -0.007 0.000 0.287 100 N C -1.425 174.242 175.510 0.262 0.000 1.097 100 N CA -0.267 53.044 53.050 0.436 0.000 0.973 100 N CB 1.162 39.978 38.487 0.549 0.000 1.153 100 N HN 0.360 nan 8.380 nan 0.000 0.472 101 F N -0.119 119.907 119.950 0.126 0.000 2.725 101 F HA 0.532 5.056 4.527 -0.006 0.000 0.309 101 F C -2.123 173.749 175.800 0.120 0.000 1.132 101 F CA -0.900 57.128 58.000 0.047 0.000 0.957 101 F CB 0.752 39.641 39.000 -0.185 0.000 1.286 101 F HN 0.020 nan 8.300 nan 0.000 0.440 102 V N 3.079 123.182 119.914 0.315 0.000 2.567 102 V HA 0.670 4.785 4.120 -0.007 0.000 0.298 102 V C -1.162 174.967 176.094 0.058 0.000 1.047 102 V CA -0.678 61.649 62.300 0.045 0.000 0.880 102 V CB 1.632 33.425 31.823 -0.050 0.000 1.009 102 V HN 0.851 nan 8.190 nan 0.000 0.429 103 V N 3.115 123.020 119.914 -0.015 0.000 2.656 103 V HA 1.052 5.168 4.120 -0.007 0.000 0.307 103 V C 0.383 176.196 176.094 -0.468 0.000 1.051 103 V CA -0.022 62.127 62.300 -0.252 0.000 0.893 103 V CB 1.767 33.561 31.823 -0.048 0.000 0.999 103 V HN 1.142 nan 8.190 nan 0.000 0.426 104 G N 3.031 111.293 108.800 -0.896 0.000 2.411 104 G HA2 0.427 4.383 3.960 -0.007 0.000 0.295 104 G HA3 0.427 4.383 3.960 -0.007 0.000 0.295 104 G C -1.797 172.688 174.900 -0.691 0.000 1.542 104 G CA -0.892 43.606 45.100 -1.003 0.000 0.814 104 G HN 0.532 nan 8.290 nan 0.000 0.557 105 K N -0.380 119.780 120.400 -0.400 0.000 2.098 105 K HA 0.795 5.111 4.320 -0.007 0.000 0.258 105 K C 0.506 177.027 176.600 -0.132 0.000 0.973 105 K CA 0.269 56.532 56.287 -0.040 0.000 0.898 105 K CB 1.953 34.556 32.500 0.171 0.000 1.057 105 K HN 1.009 nan 8.250 nan 0.000 0.447 106 G N 0.925 109.588 108.800 -0.227 0.000 2.565 106 G HA2 0.235 4.191 3.960 -0.007 0.000 0.142 106 G HA3 0.235 4.191 3.960 -0.007 0.000 0.142 106 G C -1.802 172.710 174.900 -0.647 0.000 1.181 106 G CA -0.705 44.047 45.100 -0.579 0.000 1.066 106 G HN 0.519 nan 8.290 nan 0.000 0.530 107 W N 0.431 121.804 121.300 0.121 0.000 2.936 107 W HA 0.438 5.094 4.660 -0.006 0.000 0.338 107 W C 0.712 177.188 176.519 -0.072 0.000 1.121 107 W CA -0.171 57.225 57.345 0.084 0.000 1.209 107 W CB 1.772 31.260 29.460 0.047 0.000 1.420 107 W HN 0.557 nan 8.180 nan 0.000 0.516 108 T N 0.227 114.893 114.554 0.187 0.000 2.904 108 T HA -0.063 4.283 4.350 -0.007 0.000 0.267 108 T C 0.706 175.438 174.700 0.054 0.000 1.059 108 T CA 1.249 63.355 62.100 0.008 0.000 1.137 108 T CB -0.025 68.954 68.868 0.185 0.000 0.879 108 T HN 0.196 nan 8.240 nan 0.000 0.467 109 T N 1.712 116.350 114.554 0.139 0.000 2.786 109 T HA 0.574 4.920 4.350 -0.007 0.000 0.283 109 T C 0.446 175.207 174.700 0.103 0.000 0.992 109 T CA -0.744 61.432 62.100 0.128 0.000 0.954 109 T CB 1.609 70.542 68.868 0.108 0.000 0.934 109 T HN 0.285 nan 8.240 nan 0.000 0.440 110 G N 1.424 110.329 108.800 0.174 0.000 2.569 110 G HA2 0.468 4.424 3.960 -0.007 0.000 0.249 110 G HA3 0.468 4.424 3.960 -0.007 0.000 0.249 110 G C -0.466 174.136 174.900 -0.495 0.000 1.216 110 G CA -0.341 44.805 45.100 0.078 0.000 0.845 110 G HN 0.674 nan 8.290 nan 0.000 0.568 111 S N 0.856 116.114 115.700 -0.736 0.000 2.668 111 S HA 0.550 5.016 4.470 -0.007 0.000 0.277 111 S C -2.131 171.986 174.600 -0.805 0.000 1.170 111 S CA -1.161 56.524 58.200 -0.858 0.000 0.994 111 S CB 2.262 65.198 63.200 -0.440 0.000 1.051 111 S HN 0.218 nan 8.310 nan 0.000 0.484 112 P HA 0.125 nan 4.420 nan 0.000 0.234 112 P C 0.040 176.776 177.300 -0.941 0.000 1.167 112 P CA 0.731 63.241 63.100 -0.983 0.000 0.763 112 P CB -0.104 30.922 31.700 -1.123 0.000 0.835 113 F N -1.724 118.057 119.950 -0.281 0.000 2.688 113 F HA 0.252 4.774 4.527 -0.007 0.000 0.310 113 F C 1.176 176.872 175.800 -0.173 0.000 1.098 113 F CA -0.609 57.267 58.000 -0.208 0.000 1.228 113 F CB -0.064 38.820 39.000 -0.194 0.000 1.042 113 F HN -0.364 nan 8.300 nan 0.000 0.557 114 R N 0.927 121.376 120.500 -0.085 0.000 2.489 114 R HA 0.262 4.598 4.340 -0.007 0.000 0.287 114 R C -0.211 176.044 176.300 -0.075 0.000 1.053 114 R CA 0.301 56.290 56.100 -0.185 0.000 1.036 114 R CB 0.474 30.500 30.300 -0.457 0.000 0.966 114 R HN -0.027 nan 8.270 nan 0.000 0.432 115 T N 4.791 119.312 114.554 -0.055 0.000 2.743 115 T HA 0.334 4.679 4.350 -0.007 0.000 0.292 115 T C 0.049 174.775 174.700 0.042 0.000 0.972 115 T CA -0.540 61.573 62.100 0.022 0.000 0.967 115 T CB 0.590 69.490 68.868 0.053 0.000 0.926 115 T HN 0.275 nan 8.240 nan 0.000 0.459 116 I N 4.587 125.205 120.570 0.079 0.000 2.306 116 I HA 0.231 4.397 4.170 -0.007 0.000 0.288 116 I C 0.159 176.366 176.117 0.151 0.000 1.036 116 I CA -0.531 60.859 61.300 0.151 0.000 1.221 116 I CB 0.459 38.565 38.000 0.176 0.000 1.385 116 I HN 0.471 nan 8.210 nan 0.000 0.472 117 N N 7.780 126.505 118.700 0.041 0.000 2.426 117 N HA 0.365 5.101 4.740 -0.007 0.000 0.257 117 N C -0.911 174.206 175.510 -0.655 0.000 1.002 117 N CA -0.426 52.535 53.050 -0.148 0.000 0.942 117 N CB 1.460 40.012 38.487 0.108 0.000 1.112 117 N HN 0.567 nan 8.380 nan 0.000 0.499 118 Y N -0.481 119.483 120.300 -0.559 0.000 2.609 118 Y HA 0.558 5.103 4.550 -0.007 0.000 0.342 118 Y C -1.293 174.374 175.900 -0.388 0.000 1.058 118 Y CA -1.427 56.283 58.100 -0.650 0.000 1.055 118 Y CB 1.492 39.774 38.460 -0.296 0.000 1.292 118 Y HN 0.391 nan 8.280 nan 0.000 0.476 119 N N 1.073 119.643 118.700 -0.217 0.000 2.461 119 N HA 0.630 5.366 4.740 -0.007 0.000 0.284 119 N C -1.561 174.015 175.510 0.109 0.000 1.049 119 N CA -0.566 52.453 53.050 -0.053 0.000 0.889 119 N CB 1.627 40.190 38.487 0.126 0.000 1.365 119 N HN 1.015 nan 8.380 nan 0.000 0.499 120 A N 2.827 125.733 122.820 0.142 0.000 3.015 120 A HA 0.351 4.667 4.320 -0.007 0.000 0.293 120 A C 1.431 179.105 177.584 0.150 0.000 1.572 120 A CA -0.208 51.935 52.037 0.175 0.000 1.274 120 A CB -0.622 18.502 19.000 0.206 0.000 1.156 120 A HN 0.898 nan 8.150 nan 0.000 0.562 121 G N 0.681 109.555 108.800 0.123 0.000 2.469 121 G HA2 0.020 3.975 3.960 -0.007 0.000 0.220 121 G HA3 0.020 3.975 3.960 -0.007 0.000 0.220 121 G C 0.536 175.516 174.900 0.133 0.000 1.136 121 G CA 1.422 46.590 45.100 0.114 0.000 0.759 121 G HN 0.665 nan 8.290 nan 0.000 0.562 122 V N -0.369 119.646 119.914 0.168 0.000 2.525 122 V HA 0.451 4.566 4.120 -0.007 0.000 0.299 122 V C -1.340 174.964 176.094 0.350 0.000 1.034 122 V CA -0.926 61.492 62.300 0.196 0.000 0.863 122 V CB 2.064 33.968 31.823 0.135 0.000 0.999 122 V HN 0.379 nan 8.190 nan 0.000 0.423 123 W N 6.398 127.755 121.300 0.095 0.000 2.481 123 W HA 0.720 5.377 4.660 -0.005 0.000 0.285 123 W C -0.763 175.819 176.519 0.104 0.000 1.017 123 W CA -0.621 56.802 57.345 0.129 0.000 1.499 123 W CB 1.515 31.054 29.460 0.131 0.000 1.381 123 W HN 0.633 nan 8.180 nan 0.000 0.390 124 A N 7.224 129.886 122.820 -0.264 0.000 2.855 124 A HA 0.505 4.821 4.320 -0.007 0.000 0.313 124 A C -3.044 174.316 177.584 -0.374 0.000 1.173 124 A CA -0.907 50.950 52.037 -0.300 0.000 0.753 124 A CB 1.217 20.134 19.000 -0.138 0.000 1.200 124 A HN 0.234 nan 8.150 nan 0.000 0.442 125 P HA 0.478 nan 4.420 nan 0.000 0.295 125 P C -1.406 175.794 177.300 -0.167 0.000 1.319 125 P CA -0.752 62.173 63.100 -0.292 0.000 0.940 125 P CB 1.740 33.369 31.700 -0.119 0.000 1.192 126 N N 1.034 119.662 118.700 -0.120 0.000 2.485 126 N HA 0.514 5.250 4.740 -0.007 0.000 0.243 126 N C 0.934 176.463 175.510 0.033 0.000 0.987 126 N CA 0.135 53.154 53.050 -0.051 0.000 0.940 126 N CB 0.744 39.185 38.487 -0.076 0.000 1.122 126 N HN 0.865 nan 8.380 nan 0.000 0.509 127 G N 1.927 110.764 108.800 0.062 0.000 2.501 127 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.213 127 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.213 127 G C -0.906 174.083 174.900 0.149 0.000 1.158 127 G CA -0.830 44.332 45.100 0.102 0.000 1.079 127 G HN 0.633 nan 8.290 nan 0.000 0.586 128 N N 1.399 120.184 118.700 0.141 0.000 2.426 128 N HA 0.541 5.277 4.740 -0.007 0.000 0.257 128 N C -0.009 175.516 175.510 0.024 0.000 1.002 128 N CA 0.396 53.515 53.050 0.114 0.000 0.942 128 N CB 0.844 39.373 38.487 0.070 0.000 1.112 128 N HN 1.201 nan 8.380 nan 0.000 0.499 129 G N 2.321 111.144 108.800 0.039 0.000 2.704 129 G HA2 0.466 4.422 3.960 -0.007 0.000 0.293 129 G HA3 0.466 4.422 3.960 -0.007 0.000 0.293 129 G C -2.153 172.944 174.900 0.328 0.000 1.421 129 G CA -0.340 44.768 45.100 0.014 0.000 0.870 129 G HN 0.426 nan 8.290 nan 0.000 0.492 130 Y N -0.076 120.542 120.300 0.531 0.000 2.409 130 Y HA 0.563 5.110 4.550 -0.006 0.000 0.343 130 Y C -0.201 175.886 175.900 0.311 0.000 0.973 130 Y CA -1.648 56.753 58.100 0.501 0.000 1.064 130 Y CB 2.323 40.971 38.460 0.313 0.000 1.207 130 Y HN 0.407 nan 8.280 nan 0.000 0.452 131 L N 3.454 124.707 121.223 0.050 0.000 2.407 131 L HA 0.504 4.840 4.340 -0.007 0.000 0.261 131 L C -0.157 176.667 176.870 -0.076 0.000 1.108 131 L CA 0.186 54.766 54.840 -0.433 0.000 0.995 131 L CB -0.145 41.220 42.059 -1.157 0.000 1.349 131 L HN 0.694 nan 8.230 nan 0.000 0.423 132 T N 3.118 117.702 114.554 0.051 0.000 2.906 132 T HA 0.490 4.836 4.350 -0.007 0.000 0.295 132 T C -1.015 173.702 174.700 0.029 0.000 1.061 132 T CA -0.654 61.515 62.100 0.115 0.000 1.000 132 T CB 1.126 70.173 68.868 0.299 0.000 1.103 132 T HN 0.369 nan 8.240 nan 0.000 0.486 133 L N 4.800 126.024 121.223 0.001 0.000 2.367 133 L HA 0.613 4.949 4.340 -0.007 0.000 0.275 133 L C -1.450 175.355 176.870 -0.108 0.000 1.129 133 L CA -0.142 54.663 54.840 -0.058 0.000 0.839 133 L CB 0.259 42.252 42.059 -0.110 0.000 1.133 133 L HN 0.721 nan 8.230 nan 0.000 0.453 134 Y N 4.665 124.751 120.300 -0.357 0.000 2.386 134 Y HA 0.754 5.300 4.550 -0.006 0.000 0.334 134 Y C -0.239 175.238 175.900 -0.705 0.000 1.002 134 Y CA -0.225 57.466 58.100 -0.683 0.000 1.068 134 Y CB 1.659 39.810 38.460 -0.516 0.000 1.203 134 Y HN 0.755 nan 8.280 nan 0.000 0.443 135 G N 2.792 110.431 108.800 -1.935 0.000 2.721 135 G HA2 0.534 4.490 3.960 -0.007 0.000 0.296 135 G HA3 0.534 4.490 3.960 -0.007 0.000 0.296 135 G C -2.439 171.358 174.900 -1.838 0.000 1.383 135 G CA -0.841 43.258 45.100 -1.668 0.000 0.788 135 G HN 0.557 nan 8.290 nan 0.000 0.500 136 W N -0.590 120.105 121.300 -1.007 0.000 3.031 136 W HA 0.680 5.335 4.660 -0.007 0.000 0.337 136 W C -0.047 176.208 176.519 -0.440 0.000 1.187 136 W CA -0.316 56.590 57.345 -0.732 0.000 1.166 136 W CB 2.595 31.542 29.460 -0.855 0.000 1.437 136 W HN 0.776 nan 8.180 nan 0.000 0.551 137 T N -0.865 113.579 114.554 -0.184 0.000 2.883 137 T HA 0.798 5.144 4.350 -0.007 0.000 0.301 137 T C -0.874 173.688 174.700 -0.229 0.000 1.158 137 T CA -1.234 60.637 62.100 -0.382 0.000 1.007 137 T CB 2.089 70.489 68.868 -0.780 0.000 1.186 137 T HN 0.473 nan 8.240 nan 0.000 0.499 138 R N 0.530 120.892 120.500 -0.229 0.000 2.854 138 R HA 0.742 5.078 4.340 -0.007 0.000 0.271 138 R C -0.510 175.704 176.300 -0.143 0.000 0.996 138 R CA -1.137 54.869 56.100 -0.156 0.000 0.961 138 R CB 1.667 31.890 30.300 -0.129 0.000 1.182 138 R HN 0.871 nan 8.270 nan 0.000 0.479 139 S N 0.439 116.079 115.700 -0.100 0.000 3.625 139 S HA -0.085 4.381 4.470 -0.007 0.000 0.426 139 S C -2.384 172.169 174.600 -0.077 0.000 0.884 139 S CA 0.010 58.167 58.200 -0.072 0.000 1.322 139 S CB -1.476 61.691 63.200 -0.055 0.000 0.905 139 S HN 0.492 nan 8.310 nan 0.000 0.586 140 P HA 0.533 nan 4.420 nan 0.000 0.284 140 P C -0.174 177.068 177.300 -0.096 0.000 1.292 140 P CA -0.971 62.090 63.100 -0.065 0.000 0.800 140 P CB 0.567 32.246 31.700 -0.036 0.000 1.188 141 L N 1.098 122.281 121.223 -0.067 0.000 2.295 141 L HA 0.364 4.700 4.340 -0.007 0.000 0.288 141 L C -1.068 175.783 176.870 -0.031 0.000 1.079 141 L CA 0.315 55.120 54.840 -0.059 0.000 0.830 141 L CB -1.058 40.958 42.059 -0.073 0.000 1.200 141 L HN 0.109 nan 8.230 nan 0.000 0.438 142 I N 4.007 124.500 120.570 -0.127 0.000 2.608 142 I HA 0.409 4.575 4.170 -0.007 0.000 0.295 142 I C -0.346 175.473 176.117 -0.496 0.000 1.049 142 I CA -0.414 60.717 61.300 -0.282 0.000 1.063 142 I CB 2.053 39.740 38.000 -0.522 0.000 1.248 142 I HN 0.484 nan 8.210 nan 0.000 0.424 143 E N 5.356 125.157 120.200 -0.664 0.000 2.114 143 E HA 0.367 4.712 4.350 -0.007 0.000 0.266 143 E C -1.639 174.458 176.600 -0.838 0.000 0.896 143 E CA -0.627 55.016 56.400 -1.261 0.000 0.750 143 E CB 0.894 29.859 29.700 -1.226 0.000 1.121 143 E HN 0.522 nan 8.360 nan 0.000 0.413 144 Y N 2.552 122.341 120.300 -0.852 0.000 2.534 144 Y HA 0.650 5.196 4.550 -0.007 0.000 0.329 144 Y C -1.474 174.063 175.900 -0.604 0.000 1.154 144 Y CA -1.040 56.751 58.100 -0.515 0.000 1.192 144 Y CB 0.877 39.317 38.460 -0.034 0.000 1.275 144 Y HN 0.326 nan 8.280 nan 0.000 0.491 145 Y N 0.149 120.378 120.300 -0.120 0.000 2.534 145 Y HA 0.617 5.162 4.550 -0.007 0.000 0.345 145 Y C -1.261 174.744 175.900 0.174 0.000 1.031 145 Y CA -1.298 56.709 58.100 -0.156 0.000 1.022 145 Y CB 2.737 40.797 38.460 -0.666 0.000 1.292 145 Y HN 0.555 nan 8.280 nan 0.000 0.459 146 V N 4.009 124.075 119.914 0.253 0.000 2.443 146 V HA 0.255 4.370 4.120 -0.007 0.000 0.272 146 V C -0.973 175.242 176.094 0.202 0.000 1.002 146 V CA -0.797 61.582 62.300 0.131 0.000 0.840 146 V CB 1.125 32.839 31.823 -0.182 0.000 1.042 146 V HN 0.528 nan 8.190 nan 0.000 0.446 147 V N 3.776 123.895 119.914 0.342 0.000 2.389 147 V HA 0.253 4.369 4.120 -0.007 0.000 0.264 147 V C 0.781 177.178 176.094 0.506 0.000 1.049 147 V CA 0.112 62.636 62.300 0.373 0.000 0.932 147 V CB 1.246 33.252 31.823 0.306 0.000 1.011 147 V HN 0.743 nan 8.190 nan 0.000 0.475 148 D N 1.917 122.552 120.400 0.391 0.000 2.262 148 D HA 0.119 4.755 4.640 -0.007 0.000 0.212 148 D C 0.933 177.383 176.300 0.249 0.000 0.964 148 D CA 0.863 55.087 54.000 0.373 0.000 0.875 148 D CB 0.763 41.733 40.800 0.283 0.000 0.996 148 D HN 0.555 nan 8.370 nan 0.000 0.497 149 S N -1.619 114.195 115.700 0.189 0.000 2.607 149 S HA 0.639 5.105 4.470 -0.007 0.000 0.273 149 S C -1.873 173.028 174.600 0.502 0.000 1.148 149 S CA -0.897 57.303 58.200 0.001 0.000 0.833 149 S CB 0.765 63.791 63.200 -0.289 0.000 1.130 149 S HN 0.203 nan 8.310 nan 0.000 0.470 150 W N 0.216 121.856 121.300 0.567 0.000 3.019 150 W HA 0.832 5.488 4.660 -0.007 0.000 0.412 150 W C 0.233 177.123 176.519 0.618 0.000 1.087 150 W CA -0.380 57.399 57.345 0.723 0.000 1.170 150 W CB -0.171 29.628 29.460 0.564 0.000 1.483 150 W HN 0.811 nan 8.180 nan 0.000 0.606 151 G N -0.105 109.112 108.800 0.695 0.000 3.387 151 G HA2 0.328 4.284 3.960 -0.007 0.000 0.195 151 G HA3 0.328 4.284 3.960 -0.007 0.000 0.195 151 G C 0.763 175.900 174.900 0.395 0.000 1.853 151 G CA 0.482 45.796 45.100 0.356 0.000 0.879 151 G HN 0.812 nan 8.290 nan 0.000 0.651 152 T N -3.084 111.669 114.554 0.332 0.000 3.081 152 T HA 0.194 4.539 4.350 -0.007 0.000 0.255 152 T C 0.072 175.006 174.700 0.391 0.000 1.113 152 T CA 0.468 62.747 62.100 0.299 0.000 1.082 152 T CB -0.135 68.853 68.868 0.200 0.000 0.939 152 T HN 0.236 nan 8.240 nan 0.000 0.506 153 Y N 1.602 122.089 120.300 0.311 0.000 2.346 153 Y HA 0.515 5.061 4.550 -0.007 0.000 0.332 153 Y C -0.245 175.667 175.900 0.021 0.000 0.985 153 Y CA -1.767 56.435 58.100 0.169 0.000 1.112 153 Y CB 1.387 39.900 38.460 0.089 0.000 1.170 153 Y HN -0.049 nan 8.280 nan 0.000 0.447 154 R N 8.233 128.223 120.500 -0.851 0.000 2.267 154 R HA 0.354 4.690 4.340 -0.007 0.000 0.319 154 R C -2.588 173.014 176.300 -1.164 0.000 1.067 154 R CA -1.708 53.542 56.100 -1.416 0.000 0.936 154 R CB 0.620 30.189 30.300 -1.218 0.000 1.006 154 R HN 0.446 nan 8.270 nan 0.000 0.452 155 P HA 0.037 nan 4.420 nan 0.000 0.269 155 P C -0.970 175.830 177.300 -0.833 0.000 1.209 155 P CA 0.125 62.827 63.100 -0.663 0.000 0.776 155 P CB 1.116 32.291 31.700 -0.875 0.000 0.876 156 T N -0.987 113.030 114.554 -0.896 0.000 2.787 156 T HA 0.825 5.171 4.350 -0.007 0.000 0.297 156 T C -0.144 173.855 174.700 -1.169 0.000 1.221 156 T CA -0.527 60.837 62.100 -1.226 0.000 1.006 156 T CB 1.866 70.215 68.868 -0.865 0.000 1.328 156 T HN 0.639 nan 8.240 nan 0.000 0.509 157 G N -0.178 107.877 108.800 -1.242 0.000 2.510 157 G HA2 0.508 4.463 3.960 -0.007 0.000 0.277 157 G HA3 0.508 4.463 3.960 -0.007 0.000 0.277 157 G C -1.235 173.580 174.900 -0.141 0.000 1.223 157 G CA -0.606 44.161 45.100 -0.555 0.000 0.887 157 G HN 0.841 nan 8.290 nan 0.000 0.485 158 T N 1.380 115.964 114.554 0.049 0.000 2.743 158 T HA 0.303 4.648 4.350 -0.007 0.000 0.290 158 T C -0.285 174.586 174.700 0.284 0.000 0.908 158 T CA 0.145 62.331 62.100 0.144 0.000 1.092 158 T CB 0.165 69.070 68.868 0.061 0.000 0.882 158 T HN 0.431 nan 8.240 nan 0.000 0.531 159 Y N 3.839 124.267 120.300 0.214 0.000 2.717 159 Y HA 0.071 4.617 4.550 -0.007 0.000 0.330 159 Y C 1.095 176.955 175.900 -0.067 0.000 1.217 159 Y CA 0.262 58.379 58.100 0.027 0.000 1.506 159 Y CB 0.526 39.002 38.460 0.027 0.000 1.268 159 Y HN 0.396 nan 8.280 nan 0.000 0.561 160 K N 4.208 124.104 120.400 -0.840 0.000 2.440 160 K HA 0.396 4.712 4.320 -0.007 0.000 0.207 160 K C 0.315 176.330 176.600 -0.975 0.000 1.112 160 K CA 0.618 56.505 56.287 -0.667 0.000 1.036 160 K CB 0.926 33.171 32.500 -0.425 0.000 0.935 160 K HN 0.969 nan 8.250 nan 0.000 0.564 161 G N 0.645 108.472 108.800 -1.621 0.000 2.340 161 G HA2 -0.007 3.949 3.960 -0.007 0.000 0.282 161 G HA3 -0.007 3.949 3.960 -0.007 0.000 0.282 161 G C -1.040 173.504 174.900 -0.594 0.000 1.312 161 G CA -0.303 44.184 45.100 -1.021 0.000 0.942 161 G HN 0.041 nan 8.290 nan 0.000 0.495 162 T N -3.051 111.395 114.554 -0.181 0.000 2.907 162 T HA 0.889 5.234 4.350 -0.007 0.000 0.290 162 T C -0.953 173.764 174.700 0.029 0.000 1.066 162 T CA -0.282 61.811 62.100 -0.011 0.000 1.012 162 T CB 1.896 70.824 68.868 0.100 0.000 1.184 162 T HN 2.231 nan 8.240 nan 0.000 0.522 163 V N 0.788 120.749 119.914 0.079 0.000 2.789 163 V HA 0.569 4.685 4.120 -0.007 0.000 0.300 163 V C -1.695 174.457 176.094 0.096 0.000 1.184 163 V CA -0.838 61.494 62.300 0.054 0.000 0.930 163 V CB 1.933 33.739 31.823 -0.029 0.000 1.041 163 V HN 1.050 nan 8.190 nan 0.000 0.430 164 K N 3.899 124.330 120.400 0.052 0.000 2.183 164 K HA 0.783 5.099 4.320 -0.007 0.000 0.274 164 K C -0.607 176.020 176.600 0.045 0.000 1.009 164 K CA -0.197 56.136 56.287 0.077 0.000 0.888 164 K CB 1.729 34.257 32.500 0.046 0.000 1.078 164 K HN 0.683 nan 8.250 nan 0.000 0.459 165 S N 2.560 118.341 115.700 0.136 0.000 2.563 165 S HA 0.143 4.608 4.470 -0.007 0.000 0.279 165 S C -1.493 173.240 174.600 0.222 0.000 1.155 165 S CA -0.715 57.540 58.200 0.091 0.000 0.928 165 S CB 0.652 63.781 63.200 -0.118 0.000 1.107 165 S HN 0.786 nan 8.310 nan 0.000 0.462 166 D N 2.940 123.425 120.400 0.142 0.000 2.699 166 D HA -0.154 4.482 4.640 -0.007 0.000 0.239 166 D C 0.881 177.266 176.300 0.143 0.000 1.136 166 D CA 1.741 55.833 54.000 0.153 0.000 0.668 166 D CB -1.631 39.294 40.800 0.209 0.000 1.060 166 D HN 1.666 nan 8.370 nan 0.000 0.429 167 G N -1.147 107.713 108.800 0.100 0.000 2.168 167 G HA2 -0.049 3.907 3.960 -0.007 0.000 0.257 167 G HA3 -0.049 3.907 3.960 -0.007 0.000 0.257 167 G C 0.521 175.452 174.900 0.052 0.000 0.997 167 G CA 0.640 45.779 45.100 0.066 0.000 0.708 167 G HN 1.121 nan 8.290 nan 0.000 0.520 168 G N -1.589 107.254 108.800 0.070 0.000 2.706 168 G HA2 0.687 4.643 3.960 -0.007 0.000 0.297 168 G HA3 0.687 4.643 3.960 -0.007 0.000 0.297 168 G C -0.688 174.157 174.900 -0.091 0.000 1.403 168 G CA 0.257 45.322 45.100 -0.060 0.000 0.954 168 G HN 0.626 nan 8.290 nan 0.000 0.500 169 T N 1.526 115.981 114.554 -0.165 0.000 2.749 169 T HA 0.486 4.832 4.350 -0.007 0.000 0.287 169 T C -1.075 173.543 174.700 -0.137 0.000 0.970 169 T CA 0.053 62.121 62.100 -0.054 0.000 0.980 169 T CB 0.455 69.325 68.868 0.004 0.000 0.924 169 T HN 0.318 nan 8.240 nan 0.000 0.456 170 Y N 1.225 121.605 120.300 0.134 0.000 2.360 170 Y HA 0.361 4.907 4.550 -0.007 0.000 0.337 170 Y C 0.630 176.596 175.900 0.109 0.000 1.039 170 Y CA -1.301 56.910 58.100 0.185 0.000 1.109 170 Y CB 0.927 39.571 38.460 0.307 0.000 1.201 170 Y HN 0.504 nan 8.280 nan 0.000 0.458 171 D N 3.202 123.722 120.400 0.200 0.000 2.304 171 D HA 0.264 4.900 4.640 -0.007 0.000 0.250 171 D C -0.233 175.957 176.300 -0.185 0.000 1.107 171 D CA 0.091 54.059 54.000 -0.053 0.000 0.885 171 D CB 1.413 42.097 40.800 -0.194 0.000 1.192 171 D HN 0.422 nan 8.370 nan 0.000 0.436 172 I N 3.073 123.424 120.570 -0.364 0.000 2.312 172 I HA 0.139 4.305 4.170 -0.007 0.000 0.291 172 I C -0.480 175.327 176.117 -0.516 0.000 1.031 172 I CA -0.419 60.697 61.300 -0.307 0.000 1.293 172 I CB 0.198 37.998 38.000 -0.335 0.000 1.403 172 I HN 0.155 nan 8.210 nan 0.000 0.484 173 Y N 3.472 123.755 120.300 -0.028 0.000 2.598 173 Y HA 0.614 5.160 4.550 -0.007 0.000 0.340 173 Y C 0.378 176.292 175.900 0.023 0.000 1.038 173 Y CA -1.051 57.026 58.100 -0.039 0.000 1.100 173 Y CB 2.290 40.694 38.460 -0.093 0.000 1.281 173 Y HN 0.469 nan 8.280 nan 0.000 0.488 174 T N -1.353 113.329 114.554 0.213 0.000 2.971 174 T HA 0.712 5.058 4.350 -0.007 0.000 0.304 174 T C -0.760 174.017 174.700 0.128 0.000 1.038 174 T CA -0.938 61.286 62.100 0.207 0.000 1.007 174 T CB 1.468 70.403 68.868 0.111 0.000 1.055 174 T HN 0.695 nan 8.240 nan 0.000 0.451 175 T N -0.632 114.017 114.554 0.160 0.000 2.903 175 T HA 0.740 5.086 4.350 -0.007 0.000 0.299 175 T C -0.518 174.156 174.700 -0.043 0.000 1.093 175 T CA -0.781 61.336 62.100 0.028 0.000 1.002 175 T CB 1.839 70.703 68.868 -0.007 0.000 1.127 175 T HN 0.625 nan 8.240 nan 0.000 0.488 176 T N 2.071 116.562 114.554 -0.105 0.000 2.925 176 T HA 0.717 5.063 4.350 -0.007 0.000 0.285 176 T C -0.482 174.078 174.700 -0.232 0.000 1.021 176 T CA -0.957 61.032 62.100 -0.184 0.000 1.042 176 T CB 1.054 69.858 68.868 -0.107 0.000 1.037 176 T HN 0.453 nan 8.240 nan 0.000 0.481 177 R N 1.418 121.701 120.500 -0.362 0.000 2.532 177 R HA 0.523 4.859 4.340 -0.007 0.000 0.297 177 R C -1.418 174.920 176.300 0.063 0.000 0.984 177 R CA -0.520 55.436 56.100 -0.240 0.000 0.884 177 R CB 1.129 31.185 30.300 -0.407 0.000 1.182 177 R HN 0.795 nan 8.270 nan 0.000 0.442 178 Y N 0.149 120.440 120.300 -0.015 0.000 2.524 178 Y HA -0.357 4.189 4.550 -0.007 0.000 0.303 178 Y C -0.142 175.787 175.900 0.047 0.000 1.552 178 Y CA 0.605 58.739 58.100 0.057 0.000 1.425 178 Y CB -0.398 38.151 38.460 0.149 0.000 2.054 178 Y HN 0.804 nan 8.280 nan 0.000 0.351 179 N N -0.471 118.481 118.700 0.421 0.000 3.255 179 N HA 0.894 5.630 4.740 -0.007 0.000 0.359 179 N C -0.693 174.924 175.510 0.178 0.000 1.463 179 N CA -0.409 52.773 53.050 0.221 0.000 0.695 179 N CB 1.090 39.674 38.487 0.162 0.000 1.581 179 N HN 0.778 nan 8.380 nan 0.000 0.622 180 A N -0.642 122.246 122.820 0.114 0.000 3.423 180 A HA 0.757 5.073 4.320 -0.007 0.000 0.226 180 A C -1.959 175.659 177.584 0.056 0.000 1.055 180 A CA -0.454 51.625 52.037 0.070 0.000 0.786 180 A CB -0.489 18.542 19.000 0.051 0.000 1.400 180 A HN 0.685 nan 8.150 nan 0.000 0.673 181 P HA 0.353 nan 4.420 nan 0.000 0.177 181 P C 0.219 177.525 177.300 0.010 0.000 0.925 181 P CA 0.058 63.173 63.100 0.025 0.000 0.811 181 P CB -0.361 31.353 31.700 0.023 0.000 1.044 182 S N 0.208 115.912 115.700 0.007 0.000 2.549 182 S HA 0.489 4.955 4.470 -0.007 0.000 0.283 182 S C 0.270 174.867 174.600 -0.006 0.000 1.320 182 S CA 0.154 58.353 58.200 -0.002 0.000 1.058 182 S CB -0.947 62.253 63.200 -0.000 0.000 0.882 182 S HN 0.234 nan 8.310 nan 0.000 0.498 183 I N 0.000 120.561 120.570 -0.016 0.000 2.984 183 I HA 0.000 4.166 4.170 -0.007 0.000 0.288 183 I CA 0.000 61.287 61.300 -0.021 0.000 1.566 183 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 183 I HN 0.000 nan 8.210 nan 0.000 0.494