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 3nrc_1_A DATA FIRST_RESID 2 DATA SEQUENCE GFLAGKKILI TGLLSNKSIA YGIAKAMHRE GAELAFTYVG QFKDRVEKLC DATA SEQUENCE AEFNPAAVLP CDVISDQEIK DLFVELGKVW DGLDAIVHSI AFAPRDQLEG DATA SEQUENCE NFIDCVTREG FSIAHDISAY SFAALAKEGR SMMKNRNASM VALTYIGAEK DATA SEQUENCE AMPSYNTMGV AKASLEATVR YTALALGEDG IKVNAVSAGP IKTLAASGIS DATA SEQUENCE NFKKMLDYNA MVSPLKKNVD IMEVGNTVAF LCSDMATGIT GEVVHVDAGY DATA SEQUENCE HCVSMG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.939 3.960 -0.035 0.000 0.244 2 G C 0.000 174.843 174.900 -0.095 0.000 0.946 2 G CA 0.000 45.013 45.100 -0.145 0.000 0.502 3 F N 0.334 120.275 119.950 -0.014 0.000 2.802 3 F HA 0.416 4.923 4.527 -0.033 0.000 0.300 3 F C 0.980 176.757 175.800 -0.039 0.000 1.168 3 F CA -0.223 57.767 58.000 -0.016 0.000 1.433 3 F CB -0.045 38.961 39.000 0.011 0.000 1.115 3 F HN 0.213 nan 8.300 nan 0.000 0.582 4 L N 0.714 121.846 121.223 -0.151 0.000 2.959 4 L HA 0.500 4.819 4.340 -0.035 0.000 0.259 4 L C 1.051 177.854 176.870 -0.113 0.000 1.185 4 L CA -0.543 54.238 54.840 -0.098 0.000 0.998 4 L CB -0.218 41.739 42.059 -0.171 0.000 1.337 4 L HN 0.157 nan 8.230 nan 0.000 0.555 5 A N 0.417 123.178 122.820 -0.100 0.000 2.566 5 A HA 0.350 4.649 4.320 -0.035 0.000 0.245 5 A C 1.503 179.032 177.584 -0.091 0.000 1.056 5 A CA 1.101 53.081 52.037 -0.096 0.000 0.757 5 A CB -0.305 18.654 19.000 -0.068 0.000 0.979 5 A HN 0.687 nan 8.150 nan 0.000 0.508 6 G N 2.071 110.806 108.800 -0.108 0.000 2.253 6 G HA2 -0.258 3.681 3.960 -0.035 0.000 0.251 6 G HA3 -0.258 3.681 3.960 -0.035 0.000 0.251 6 G C 0.414 175.205 174.900 -0.182 0.000 0.998 6 G CA 0.649 45.676 45.100 -0.123 0.000 0.621 6 G HN 0.860 nan 8.290 nan 0.000 0.524 7 K N 1.024 121.319 120.400 -0.175 0.000 2.350 7 K HA 0.365 4.664 4.320 -0.035 0.000 0.279 7 K C 0.028 176.427 176.600 -0.336 0.000 1.027 7 K CA 0.155 56.311 56.287 -0.217 0.000 0.969 7 K CB 0.586 32.998 32.500 -0.147 0.000 0.954 7 K HN 0.184 nan 8.250 nan 0.000 0.474 8 K N 3.592 123.690 120.400 -0.504 0.000 2.264 8 K HA 0.343 4.642 4.320 -0.035 0.000 0.277 8 K C -0.475 175.804 176.600 -0.534 0.000 1.067 8 K CA -0.057 55.665 56.287 -0.941 0.000 0.900 8 K CB 0.641 32.132 32.500 -1.682 0.000 1.124 8 K HN 0.383 nan 8.250 nan 0.000 0.469 9 I N 3.960 124.360 120.570 -0.285 0.000 2.498 9 I HA 0.246 4.395 4.170 -0.035 0.000 0.290 9 I C -1.037 175.117 176.117 0.061 0.000 1.032 9 I CA -1.281 59.981 61.300 -0.063 0.000 1.073 9 I CB 1.671 39.615 38.000 -0.093 0.000 1.251 9 I HN 0.350 nan 8.210 nan 0.000 0.426 10 L N 7.963 129.233 121.223 0.079 0.000 2.264 10 L HA 0.550 4.869 4.340 -0.035 0.000 0.289 10 L C -0.790 176.016 176.870 -0.106 0.000 1.044 10 L CA 0.189 55.022 54.840 -0.011 0.000 0.807 10 L CB 0.666 42.741 42.059 0.026 0.000 1.192 10 L HN 0.396 nan 8.230 nan 0.000 0.425 11 I N 4.902 125.320 120.570 -0.254 0.000 2.355 11 I HA 0.334 4.483 4.170 -0.035 0.000 0.288 11 I C 0.307 176.411 176.117 -0.022 0.000 0.999 11 I CA -0.496 60.712 61.300 -0.154 0.000 1.163 11 I CB 1.708 39.576 38.000 -0.219 0.000 1.316 11 I HN 0.705 nan 8.210 nan 0.000 0.454 12 T N 1.175 115.734 114.554 0.009 0.000 2.927 12 T HA 0.603 4.932 4.350 -0.035 0.000 0.281 12 T C 1.010 175.734 174.700 0.040 0.000 0.998 12 T CA 0.126 62.234 62.100 0.015 0.000 1.019 12 T CB 1.716 70.552 68.868 -0.052 0.000 1.061 12 T HN 0.996 nan 8.240 nan 0.000 0.518 13 G N -0.077 108.741 108.800 0.029 0.000 2.159 13 G HA2 -0.187 3.752 3.960 -0.035 0.000 0.256 13 G HA3 -0.187 3.752 3.960 -0.035 0.000 0.256 13 G C -0.128 174.804 174.900 0.053 0.000 0.977 13 G CA 0.037 45.146 45.100 0.016 0.000 0.652 13 G HN 1.024 nan 8.290 nan 0.000 0.531 14 L N 0.670 121.964 121.223 0.119 0.000 2.385 14 L HA 0.707 5.026 4.340 -0.035 0.000 0.281 14 L C 1.099 177.989 176.870 0.033 0.000 1.106 14 L CA -0.008 54.908 54.840 0.127 0.000 0.856 14 L CB 1.124 43.315 42.059 0.218 0.000 1.186 14 L HN 0.189 nan 8.230 nan 0.000 0.453 15 L N 3.633 124.835 121.223 -0.035 0.000 2.694 15 L HA 0.466 4.786 4.340 -0.035 0.000 0.228 15 L C 0.516 177.291 176.870 -0.158 0.000 1.048 15 L CA 1.030 55.777 54.840 -0.155 0.000 0.887 15 L CB 0.224 42.147 42.059 -0.227 0.000 1.265 15 L HN 0.773 nan 8.230 nan 0.000 0.492 16 S N -2.470 113.155 115.700 -0.124 0.000 2.752 16 S HA 0.256 4.705 4.470 -0.035 0.000 0.284 16 S C 0.445 174.879 174.600 -0.277 0.000 1.189 16 S CA -0.179 57.916 58.200 -0.174 0.000 0.835 16 S CB 0.369 63.472 63.200 -0.160 0.000 1.192 16 S HN 0.022 nan 8.310 nan 0.000 0.506 17 N N 0.649 119.113 118.700 -0.393 0.000 2.334 17 N HA -0.028 4.692 4.740 -0.035 0.000 0.187 17 N C 0.757 176.012 175.510 -0.425 0.000 1.016 17 N CA 1.137 53.796 53.050 -0.653 0.000 0.879 17 N CB -0.288 37.969 38.487 -0.382 0.000 0.965 17 N HN 0.457 nan 8.380 nan 0.000 0.438 18 K N -0.536 119.748 120.400 -0.193 0.000 2.373 18 K HA 0.231 4.530 4.320 -0.035 0.000 0.200 18 K C 0.233 176.835 176.600 0.002 0.000 1.054 18 K CA -0.070 56.180 56.287 -0.062 0.000 1.065 18 K CB 0.233 32.694 32.500 -0.065 0.000 0.886 18 K HN -0.070 nan 8.250 nan 0.000 0.546 19 S N 1.593 117.296 115.700 0.005 0.000 2.566 19 S HA 0.083 4.532 4.470 -0.035 0.000 0.280 19 S C 1.765 176.433 174.600 0.113 0.000 1.343 19 S CA -0.104 58.124 58.200 0.047 0.000 1.036 19 S CB 0.536 63.767 63.200 0.053 0.000 0.866 19 S HN 0.095 nan 8.310 nan 0.000 0.526 20 I N 1.751 122.371 120.570 0.083 0.000 2.286 20 I HA -0.217 3.932 4.170 -0.035 0.000 0.248 20 I C 2.471 178.656 176.117 0.113 0.000 1.115 20 I CA 1.252 62.609 61.300 0.095 0.000 1.392 20 I CB -0.500 37.544 38.000 0.073 0.000 1.065 20 I HN 0.802 nan 8.210 nan 0.000 0.418 21 A N -0.141 122.749 122.820 0.115 0.000 2.076 21 A HA -0.284 4.015 4.320 -0.035 0.000 0.220 21 A C 2.196 179.881 177.584 0.168 0.000 1.160 21 A CA 1.489 53.605 52.037 0.131 0.000 0.653 21 A CB -0.842 18.242 19.000 0.141 0.000 0.801 21 A HN 0.552 nan 8.150 nan 0.000 0.455 22 Y N 0.310 120.653 120.300 0.072 0.000 2.243 22 Y HA 0.092 4.622 4.550 -0.032 0.000 0.293 22 Y C 2.447 178.396 175.900 0.082 0.000 1.124 22 Y CA 1.208 59.365 58.100 0.095 0.000 1.159 22 Y CB -0.671 37.844 38.460 0.092 0.000 1.008 22 Y HN 0.239 nan 8.280 nan 0.000 0.527 23 G N 0.521 109.406 108.800 0.141 0.000 2.418 23 G HA2 -0.251 3.688 3.960 -0.035 0.000 0.217 23 G HA3 -0.251 3.688 3.960 -0.035 0.000 0.217 23 G C 1.707 176.600 174.900 -0.012 0.000 1.158 23 G CA 1.339 46.474 45.100 0.059 0.000 0.771 23 G HN 0.478 nan 8.290 nan 0.000 0.545 24 I N 1.303 121.875 120.570 0.003 0.000 2.179 24 I HA -0.169 3.980 4.170 -0.035 0.000 0.242 24 I C 3.319 179.370 176.117 -0.111 0.000 1.088 24 I CA 0.982 62.272 61.300 -0.016 0.000 1.357 24 I CB -0.285 37.726 38.000 0.019 0.000 1.051 24 I HN 0.245 nan 8.210 nan 0.000 0.409 25 A N 0.853 123.552 122.820 -0.202 0.000 1.883 25 A HA -0.260 4.039 4.320 -0.035 0.000 0.217 25 A C 2.328 179.530 177.584 -0.637 0.000 1.186 25 A CA 1.865 53.609 52.037 -0.489 0.000 0.624 25 A CB -0.570 18.016 19.000 -0.690 0.000 0.822 25 A HN 0.303 nan 8.150 nan 0.000 0.444 26 K N -0.526 119.583 120.400 -0.485 0.000 2.044 26 K HA -0.160 4.139 4.320 -0.035 0.000 0.210 26 K C 2.310 178.881 176.600 -0.049 0.000 1.049 26 K CA 1.341 57.539 56.287 -0.149 0.000 0.927 26 K CB -0.347 32.101 32.500 -0.086 0.000 0.713 26 K HN 0.475 nan 8.250 nan 0.000 0.443 27 A N 0.936 123.716 122.820 -0.068 0.000 1.873 27 A HA -0.151 4.148 4.320 -0.035 0.000 0.215 27 A C 2.084 179.616 177.584 -0.086 0.000 1.186 27 A CA 1.533 53.549 52.037 -0.034 0.000 0.616 27 A CB -0.401 18.606 19.000 0.012 0.000 0.823 27 A HN 0.202 nan 8.150 nan 0.000 0.442 28 M N -1.650 117.888 119.600 -0.102 0.000 2.319 28 M HA -0.080 4.379 4.480 -0.035 0.000 0.265 28 M C 2.159 178.395 176.300 -0.107 0.000 1.068 28 M CA 1.286 56.508 55.300 -0.129 0.000 1.118 28 M CB -0.390 32.143 32.600 -0.112 0.000 1.395 28 M HN 0.648 nan 8.290 nan 0.000 0.435 29 H N 0.572 119.554 119.070 -0.148 0.000 2.403 29 H HA -0.049 4.489 4.556 -0.030 0.000 0.298 29 H C 2.140 177.445 175.328 -0.038 0.000 1.059 29 H CA 1.269 57.289 56.048 -0.047 0.000 1.363 29 H CB 0.047 29.859 29.762 0.085 0.000 1.410 29 H HN 0.302 nan 8.280 nan 0.000 0.528 30 R N 0.568 121.053 120.500 -0.025 0.000 2.127 30 R HA -0.093 4.226 4.340 -0.035 0.000 0.238 30 R C 1.044 177.223 176.300 -0.202 0.000 1.134 30 R CA 1.379 57.427 56.100 -0.086 0.000 0.975 30 R CB 0.175 30.458 30.300 -0.029 0.000 0.865 30 R HN 0.283 nan 8.270 nan 0.000 0.447 31 E N -0.904 119.124 120.200 -0.286 0.000 2.437 31 E HA 0.090 4.419 4.350 -0.035 0.000 0.189 31 E C 0.686 177.091 176.600 -0.326 0.000 1.054 31 E CA 0.634 56.772 56.400 -0.438 0.000 0.874 31 E CB 0.992 30.171 29.700 -0.868 0.000 1.011 31 E HN 0.615 nan 8.360 nan 0.000 0.474 32 G N 0.992 109.637 108.800 -0.260 0.000 2.159 32 G HA2 -0.268 3.671 3.960 -0.035 0.000 0.227 32 G HA3 -0.268 3.671 3.960 -0.035 0.000 0.227 32 G C 0.542 175.342 174.900 -0.167 0.000 0.986 32 G CA 0.051 45.028 45.100 -0.205 0.000 0.651 32 G HN 0.487 nan 8.290 nan 0.000 0.523 33 A N -0.030 122.693 122.820 -0.161 0.000 2.445 33 A HA 0.596 4.895 4.320 -0.035 0.000 0.242 33 A C 0.388 177.935 177.584 -0.061 0.000 1.075 33 A CA 0.352 52.315 52.037 -0.124 0.000 0.777 33 A CB 0.289 19.218 19.000 -0.118 0.000 1.013 33 A HN 0.503 nan 8.150 nan 0.000 0.493 34 E N 1.023 121.171 120.200 -0.086 0.000 2.146 34 E HA 0.504 4.833 4.350 -0.035 0.000 0.282 34 E C -1.057 175.608 176.600 0.108 0.000 0.989 34 E CA -0.108 56.308 56.400 0.028 0.000 0.799 34 E CB 1.238 30.913 29.700 -0.042 0.000 1.088 34 E HN 0.544 nan 8.360 nan 0.000 0.397 35 L N 1.912 123.283 121.223 0.247 0.000 2.330 35 L HA 0.815 5.134 4.340 -0.035 0.000 0.271 35 L C -0.298 176.649 176.870 0.128 0.000 1.013 35 L CA -0.938 53.967 54.840 0.109 0.000 0.816 35 L CB 1.766 43.782 42.059 -0.070 0.000 1.287 35 L HN 0.551 nan 8.230 nan 0.000 0.435 36 A N 1.726 124.440 122.820 -0.178 0.000 2.454 36 A HA 0.909 5.208 4.320 -0.035 0.000 0.302 36 A C -1.525 175.700 177.584 -0.598 0.000 1.079 36 A CA -0.357 51.528 52.037 -0.253 0.000 0.731 36 A CB 1.339 20.153 19.000 -0.310 0.000 1.299 36 A HN 0.466 nan 8.150 nan 0.000 0.413 37 F N 0.031 119.996 119.950 0.026 0.000 2.576 37 F HA 0.665 5.178 4.527 -0.024 0.000 0.313 37 F C 0.768 176.594 175.800 0.042 0.000 1.078 37 F CA -0.254 57.775 58.000 0.049 0.000 0.921 37 F CB 2.703 41.762 39.000 0.098 0.000 1.232 37 F HN 0.663 nan 8.300 nan 0.000 0.459 38 T N -0.899 113.773 114.554 0.198 0.000 2.950 38 T HA 0.803 5.132 4.350 -0.035 0.000 0.288 38 T C -1.200 173.616 174.700 0.192 0.000 1.035 38 T CA -0.645 61.505 62.100 0.083 0.000 1.028 38 T CB 1.899 70.724 68.868 -0.072 0.000 1.109 38 T HN 0.612 nan 8.240 nan 0.000 0.514 39 Y N -0.578 119.757 120.300 0.058 0.000 2.615 39 Y HA 0.768 5.301 4.550 -0.028 0.000 0.341 39 Y C -0.832 175.116 175.900 0.081 0.000 1.089 39 Y CA -1.766 56.383 58.100 0.082 0.000 1.049 39 Y CB 0.817 39.343 38.460 0.109 0.000 1.296 39 Y HN 0.726 nan 8.280 nan 0.000 0.470 40 V N -0.286 119.770 119.914 0.237 0.000 2.994 40 V HA 0.999 5.098 4.120 -0.035 0.000 0.318 40 V C 0.762 177.044 176.094 0.313 0.000 1.085 40 V CA -0.109 62.282 62.300 0.151 0.000 0.998 40 V CB 0.748 32.645 31.823 0.122 0.000 1.063 40 V HN 1.988 nan 8.190 nan 0.000 0.447 41 G N 2.019 110.896 108.800 0.128 0.000 2.660 41 G HA2 -0.284 3.655 3.960 -0.035 0.000 0.321 41 G HA3 -0.284 3.655 3.960 -0.035 0.000 0.321 41 G C 0.513 175.413 174.900 0.001 0.000 1.246 41 G CA 0.904 46.025 45.100 0.034 0.000 1.000 41 G HN 1.048 nan 8.290 nan 0.000 0.550 42 Q N 0.391 120.012 119.800 -0.299 0.000 2.204 42 Q HA 0.362 4.681 4.340 -0.035 0.000 0.209 42 Q C 1.388 177.146 176.000 -0.403 0.000 0.861 42 Q CA 0.117 55.717 55.803 -0.339 0.000 0.971 42 Q CB 0.300 28.801 28.738 -0.395 0.000 1.095 42 Q HN 0.616 nan 8.270 nan 0.000 0.486 43 F N -0.033 119.943 119.950 0.043 0.000 2.664 43 F HA 0.164 4.666 4.527 -0.042 0.000 0.301 43 F C 2.006 177.676 175.800 -0.215 0.000 1.126 43 F CA -0.066 57.917 58.000 -0.029 0.000 1.373 43 F CB 0.291 39.313 39.000 0.037 0.000 1.042 43 F HN 0.001 nan 8.300 nan 0.000 0.535 44 K N 0.943 121.127 120.400 -0.359 0.000 2.020 44 K HA -0.225 4.074 4.320 -0.035 0.000 0.212 44 K C 1.378 177.719 176.600 -0.431 0.000 1.050 44 K CA 2.283 58.006 56.287 -0.939 0.000 0.929 44 K CB -0.100 31.911 32.500 -0.814 0.000 0.714 44 K HN 0.125 nan 8.250 nan 0.000 0.443 45 D N -0.103 120.157 120.400 -0.235 0.000 2.117 45 D HA -0.150 4.469 4.640 -0.035 0.000 0.197 45 D C 2.061 178.303 176.300 -0.098 0.000 0.987 45 D CA 0.989 54.903 54.000 -0.144 0.000 0.829 45 D CB -0.161 40.578 40.800 -0.102 0.000 0.961 45 D HN 0.245 nan 8.370 nan 0.000 0.460 46 R N 0.579 121.054 120.500 -0.042 0.000 2.073 46 R HA -0.103 4.216 4.340 -0.035 0.000 0.234 46 R C 2.132 178.406 176.300 -0.043 0.000 1.134 46 R CA 1.057 57.156 56.100 -0.002 0.000 0.952 46 R CB -0.263 30.107 30.300 0.118 0.000 0.850 46 R HN 0.002 nan 8.270 nan 0.000 0.433 47 V N 0.991 120.876 119.914 -0.049 0.000 2.379 47 V HA -0.173 3.926 4.120 -0.035 0.000 0.245 47 V C 1.995 178.020 176.094 -0.115 0.000 1.044 47 V CA 1.971 64.233 62.300 -0.064 0.000 1.036 47 V CB -0.463 31.369 31.823 0.015 0.000 0.664 47 V HN 0.415 nan 8.190 nan 0.000 0.453 48 E N 0.287 120.407 120.200 -0.133 0.000 2.085 48 E HA -0.274 4.056 4.350 -0.035 0.000 0.194 48 E C 2.270 178.802 176.600 -0.114 0.000 0.994 48 E CA 1.433 57.764 56.400 -0.115 0.000 0.801 48 E CB -0.194 29.436 29.700 -0.116 0.000 0.743 48 E HN 0.580 nan 8.360 nan 0.000 0.453 49 K N 0.497 120.833 120.400 -0.106 0.000 2.097 49 K HA -0.105 4.194 4.320 -0.035 0.000 0.206 49 K C 2.197 178.725 176.600 -0.121 0.000 1.049 49 K CA 0.830 57.055 56.287 -0.102 0.000 0.933 49 K CB -0.070 32.380 32.500 -0.084 0.000 0.717 49 K HN 0.098 nan 8.250 nan 0.000 0.442 50 L N 0.523 121.675 121.223 -0.118 0.000 2.109 50 L HA -0.154 4.165 4.340 -0.035 0.000 0.207 50 L C 2.376 179.169 176.870 -0.129 0.000 1.086 50 L CA 0.914 55.695 54.840 -0.098 0.000 0.760 50 L CB -0.252 41.767 42.059 -0.066 0.000 0.910 50 L HN 0.424 nan 8.230 nan 0.000 0.437 51 C N -2.700 116.468 119.300 -0.220 0.000 2.855 51 C HA 0.501 4.940 4.460 -0.035 0.000 0.279 51 C C 2.531 177.366 174.990 -0.259 0.000 1.270 51 C CA -0.609 58.227 59.018 -0.303 0.000 1.702 51 C CB -0.989 26.222 27.740 -0.882 0.000 1.949 51 C HN 0.355 nan 8.230 nan 0.000 0.618 52 A N 2.781 125.453 122.820 -0.246 0.000 1.902 52 A HA -0.180 4.119 4.320 -0.035 0.000 0.217 52 A C 2.231 179.677 177.584 -0.230 0.000 1.181 52 A CA 1.856 53.790 52.037 -0.171 0.000 0.623 52 A CB -0.746 18.173 19.000 -0.136 0.000 0.818 52 A HN 0.845 nan 8.150 nan 0.000 0.443 53 E N -0.921 119.024 120.200 -0.424 0.000 2.331 53 E HA -0.179 4.150 4.350 -0.035 0.000 0.199 53 E C 1.145 177.396 176.600 -0.582 0.000 1.008 53 E CA 1.215 57.317 56.400 -0.495 0.000 0.843 53 E CB -0.560 28.765 29.700 -0.625 0.000 0.761 53 E HN 0.747 nan 8.360 nan 0.000 0.507 54 F N 0.792 120.579 119.950 -0.271 0.000 2.765 54 F HA 0.162 4.675 4.527 -0.023 0.000 0.302 54 F C 0.497 176.307 175.800 0.016 0.000 1.111 54 F CA -0.316 57.471 58.000 -0.355 0.000 1.359 54 F CB -0.011 38.955 39.000 -0.056 0.000 1.097 54 F HN -0.098 nan 8.300 nan 0.000 0.577 55 N N 1.400 120.191 118.700 0.152 0.000 2.688 55 N HA -0.144 4.575 4.740 -0.035 0.000 0.258 55 N C -2.585 173.081 175.510 0.260 0.000 1.016 55 N CA -0.053 53.108 53.050 0.185 0.000 0.747 55 N CB -0.580 38.027 38.487 0.199 0.000 0.895 55 N HN 0.093 nan 8.380 nan 0.000 0.543 56 P HA 0.178 nan 4.420 nan 0.000 0.272 56 P C 0.423 177.850 177.300 0.212 0.000 1.223 56 P CA 0.047 63.359 63.100 0.355 0.000 0.784 56 P CB 0.717 32.715 31.700 0.498 0.000 0.923 57 A N 1.812 124.739 122.820 0.177 0.000 2.067 57 A HA 0.408 4.707 4.320 -0.035 0.000 0.217 57 A C 0.970 178.497 177.584 -0.096 0.000 1.156 57 A CA 1.315 53.379 52.037 0.046 0.000 0.683 57 A CB -0.424 18.595 19.000 0.031 0.000 0.808 57 A HN 0.778 nan 8.150 nan 0.000 0.455 58 A N -1.412 121.359 122.820 -0.082 0.000 2.565 58 A HA 0.539 4.838 4.320 -0.035 0.000 0.298 58 A C -1.383 176.226 177.584 0.040 0.000 1.062 58 A CA -0.310 51.673 52.037 -0.090 0.000 0.723 58 A CB 0.921 19.765 19.000 -0.259 0.000 1.282 58 A HN 0.466 nan 8.150 nan 0.000 0.400 59 V N 3.387 123.356 119.914 0.092 0.000 2.325 59 V HA 0.486 4.585 4.120 -0.035 0.000 0.280 59 V C -0.425 175.822 176.094 0.255 0.000 1.016 59 V CA -0.094 62.327 62.300 0.202 0.000 0.818 59 V CB 0.719 32.642 31.823 0.167 0.000 1.019 59 V HN 0.722 nan 8.190 nan 0.000 0.434 60 L N 7.019 128.361 121.223 0.197 0.000 2.342 60 L HA 0.637 4.956 4.340 -0.035 0.000 0.271 60 L C -2.364 174.336 176.870 -0.284 0.000 1.008 60 L CA -2.063 52.802 54.840 0.043 0.000 0.818 60 L CB 3.124 45.120 42.059 -0.105 0.000 1.296 60 L HN 0.351 nan 8.230 nan 0.000 0.427 61 P HA 0.069 nan 4.420 nan 0.000 0.276 61 P C -0.969 176.051 177.300 -0.467 0.000 1.230 61 P CA -0.293 62.254 63.100 -0.921 0.000 0.776 61 P CB 1.208 32.621 31.700 -0.478 0.000 0.888 62 C N 3.888 122.940 119.300 -0.414 0.000 3.080 62 C HA 0.212 4.651 4.460 -0.035 0.000 0.388 62 C C -1.087 173.814 174.990 -0.149 0.000 1.079 62 C CA -0.564 58.321 59.018 -0.221 0.000 1.289 62 C CB -0.136 27.488 27.740 -0.193 0.000 1.702 62 C HN 0.572 nan 8.230 nan 0.000 0.516 63 D N 3.246 123.583 120.400 -0.106 0.000 2.347 63 D HA 0.240 4.859 4.640 -0.035 0.000 0.235 63 D C 1.291 177.577 176.300 -0.023 0.000 1.149 63 D CA -0.068 53.897 54.000 -0.059 0.000 0.850 63 D CB 1.786 42.554 40.800 -0.053 0.000 1.061 63 D HN 0.677 nan 8.370 nan 0.000 0.487 64 V N 3.101 123.016 119.914 0.001 0.000 3.444 64 V HA -0.020 4.079 4.120 -0.035 0.000 0.271 64 V C 1.963 178.107 176.094 0.084 0.000 1.188 64 V CA 0.467 62.798 62.300 0.050 0.000 1.168 64 V CB -0.885 30.985 31.823 0.078 0.000 0.810 64 V HN 0.620 nan 8.190 nan 0.000 0.500 65 I N 0.751 121.351 120.570 0.050 0.000 2.830 65 I HA -0.009 4.140 4.170 -0.035 0.000 0.263 65 I C 1.305 177.460 176.117 0.063 0.000 1.230 65 I CA 0.983 62.319 61.300 0.060 0.000 1.480 65 I CB 0.231 38.241 38.000 0.017 0.000 1.095 65 I HN 0.520 nan 8.210 nan 0.000 0.455 66 S N 0.212 115.941 115.700 0.049 0.000 2.433 66 S HA 0.158 4.607 4.470 -0.035 0.000 0.310 66 S C 0.579 175.219 174.600 0.066 0.000 1.097 66 S CA -0.767 57.460 58.200 0.045 0.000 1.103 66 S CB 1.109 64.318 63.200 0.016 0.000 0.992 66 S HN 0.153 nan 8.310 nan 0.000 0.469 67 D N 3.188 123.637 120.400 0.082 0.000 2.144 67 D HA -0.096 4.523 4.640 -0.035 0.000 0.199 67 D C 1.757 178.098 176.300 0.069 0.000 0.984 67 D CA 1.258 55.316 54.000 0.097 0.000 0.834 67 D CB -0.051 40.809 40.800 0.101 0.000 0.955 67 D HN 0.710 nan 8.370 nan 0.000 0.465 68 Q N 1.118 120.945 119.800 0.046 0.000 2.050 68 Q HA -0.152 4.167 4.340 -0.035 0.000 0.202 68 Q C 1.780 177.795 176.000 0.024 0.000 0.980 68 Q CA 1.546 57.368 55.803 0.033 0.000 0.840 68 Q CB -0.111 28.638 28.738 0.019 0.000 0.898 68 Q HN 0.338 nan 8.270 nan 0.000 0.424 69 E N -0.258 119.947 120.200 0.009 0.000 2.118 69 E HA -0.187 4.142 4.350 -0.035 0.000 0.195 69 E C 2.057 178.649 176.600 -0.013 0.000 0.992 69 E CA 1.359 57.747 56.400 -0.020 0.000 0.804 69 E CB -0.238 29.437 29.700 -0.043 0.000 0.741 69 E HN 0.460 nan 8.360 nan 0.000 0.458 70 I N 1.204 121.794 120.570 0.033 0.000 2.315 70 I HA -0.257 3.892 4.170 -0.035 0.000 0.248 70 I C 2.646 178.868 176.117 0.175 0.000 1.117 70 I CA 1.042 62.394 61.300 0.087 0.000 1.404 70 I CB -0.188 37.891 38.000 0.131 0.000 1.071 70 I HN 0.030 nan 8.210 nan 0.000 0.419 71 K N 0.942 121.421 120.400 0.132 0.000 2.025 71 K HA -0.212 4.087 4.320 -0.035 0.000 0.207 71 K C 1.596 178.264 176.600 0.114 0.000 1.049 71 K CA 1.832 58.203 56.287 0.140 0.000 0.933 71 K CB -0.008 32.541 32.500 0.081 0.000 0.714 71 K HN 0.202 nan 8.250 nan 0.000 0.438 72 D N 0.990 121.418 120.400 0.046 0.000 2.178 72 D HA -0.145 4.474 4.640 -0.035 0.000 0.202 72 D C 1.858 178.137 176.300 -0.034 0.000 0.974 72 D CA 0.525 54.530 54.000 0.009 0.000 0.841 72 D CB -0.141 40.651 40.800 -0.014 0.000 0.953 72 D HN 0.159 nan 8.370 nan 0.000 0.478 73 L N -0.059 121.110 121.223 -0.090 0.000 2.013 73 L HA -0.177 4.142 4.340 -0.035 0.000 0.212 73 L C 1.840 178.529 176.870 -0.301 0.000 1.073 73 L CA 1.687 56.372 54.840 -0.258 0.000 0.753 73 L CB -0.684 41.122 42.059 -0.422 0.000 0.890 73 L HN -0.105 nan 8.230 nan 0.000 0.432 74 F N -1.829 118.099 119.950 -0.037 0.000 2.456 74 F HA -0.014 4.493 4.527 -0.033 0.000 0.298 74 F C 2.221 178.008 175.800 -0.022 0.000 1.104 74 F CA 0.810 58.794 58.000 -0.026 0.000 1.435 74 F CB -0.607 38.383 39.000 -0.016 0.000 1.078 74 F HN -0.122 nan 8.300 nan 0.000 0.546 75 V N -0.291 119.694 119.914 0.118 0.000 2.358 75 V HA -0.200 3.899 4.120 -0.035 0.000 0.246 75 V C 2.308 178.409 176.094 0.013 0.000 1.047 75 V CA 1.649 63.986 62.300 0.061 0.000 1.035 75 V CB -0.376 31.471 31.823 0.039 0.000 0.658 75 V HN 0.185 nan 8.190 nan 0.000 0.452 76 E N -0.180 120.000 120.200 -0.032 0.000 2.106 76 E HA -0.163 4.166 4.350 -0.035 0.000 0.192 76 E C 2.101 178.633 176.600 -0.114 0.000 0.984 76 E CA 0.874 57.230 56.400 -0.073 0.000 0.806 76 E CB -0.403 29.239 29.700 -0.098 0.000 0.750 76 E HN 0.365 nan 8.360 nan 0.000 0.458 77 L N 0.637 121.780 121.223 -0.134 0.000 2.083 77 L HA -0.025 4.294 4.340 -0.035 0.000 0.209 77 L C 2.184 179.025 176.870 -0.048 0.000 1.083 77 L CA 1.814 56.544 54.840 -0.184 0.000 0.752 77 L CB -0.991 40.984 42.059 -0.141 0.000 0.899 77 L HN 0.165 nan 8.230 nan 0.000 0.433 78 G N -1.497 107.329 108.800 0.043 0.000 2.586 78 G HA2 -0.214 3.725 3.960 -0.035 0.000 0.215 78 G HA3 -0.214 3.725 3.960 -0.035 0.000 0.215 78 G C 1.618 176.547 174.900 0.048 0.000 1.128 78 G CA 0.468 45.618 45.100 0.083 0.000 0.774 78 G HN 0.387 nan 8.290 nan 0.000 0.543 79 K N -0.276 120.121 120.400 -0.005 0.000 2.323 79 K HA 0.128 4.427 4.320 -0.035 0.000 0.197 79 K C 2.295 178.882 176.600 -0.022 0.000 1.043 79 K CA 0.809 57.089 56.287 -0.011 0.000 0.997 79 K CB 0.493 32.976 32.500 -0.028 0.000 0.807 79 K HN 0.356 nan 8.250 nan 0.000 0.497 80 V N -2.920 116.942 119.914 -0.085 0.000 3.263 80 V HA 0.214 4.313 4.120 -0.035 0.000 0.248 80 V C 0.097 176.268 176.094 0.128 0.000 1.145 80 V CA -0.312 61.926 62.300 -0.104 0.000 1.107 80 V CB -0.017 31.584 31.823 -0.370 0.000 0.797 80 V HN 0.083 nan 8.190 nan 0.000 0.467 81 W N 2.662 123.971 121.300 0.015 0.000 2.702 81 W HA 0.530 5.168 4.660 -0.036 0.000 0.331 81 W C 0.536 177.066 176.519 0.017 0.000 1.049 81 W CA -1.049 56.304 57.345 0.014 0.000 1.230 81 W CB 1.522 30.990 29.460 0.013 0.000 1.408 81 W HN 0.308 nan 8.180 nan 0.000 0.492 82 D N 0.505 121.037 120.400 0.221 0.000 2.312 82 D HA 0.143 4.762 4.640 -0.035 0.000 0.211 82 D C 0.752 177.112 176.300 0.100 0.000 0.964 82 D CA 0.827 54.898 54.000 0.119 0.000 0.877 82 D CB 0.490 41.330 40.800 0.066 0.000 0.924 82 D HN 0.351 nan 8.370 nan 0.000 0.515 83 G N -0.815 108.055 108.800 0.118 0.000 2.519 83 G HA2 0.434 4.373 3.960 -0.035 0.000 0.292 83 G HA3 0.434 4.373 3.960 -0.035 0.000 0.292 83 G C -2.376 172.561 174.900 0.062 0.000 1.507 83 G CA -0.882 44.260 45.100 0.071 0.000 0.806 83 G HN 0.169 nan 8.290 nan 0.000 0.523 84 L N 0.719 121.981 121.223 0.064 0.000 2.322 84 L HA 0.621 4.940 4.340 -0.035 0.000 0.281 84 L C 0.421 177.276 176.870 -0.026 0.000 1.014 84 L CA -0.577 54.301 54.840 0.063 0.000 0.815 84 L CB 1.666 43.841 42.059 0.192 0.000 1.247 84 L HN 0.611 nan 8.230 nan 0.000 0.421 85 D N 3.352 123.694 120.400 -0.097 0.000 2.240 85 D HA 0.273 4.892 4.640 -0.035 0.000 0.206 85 D C -0.017 176.252 176.300 -0.052 0.000 0.963 85 D CA 0.968 54.912 54.000 -0.092 0.000 0.863 85 D CB 0.785 41.500 40.800 -0.142 0.000 0.973 85 D HN 0.550 nan 8.370 nan 0.000 0.501 86 A N 0.119 122.921 122.820 -0.030 0.000 2.604 86 A HA 0.616 4.915 4.320 -0.035 0.000 0.295 86 A C -1.576 176.030 177.584 0.037 0.000 1.067 86 A CA -0.581 51.455 52.037 -0.002 0.000 0.683 86 A CB 1.204 20.195 19.000 -0.015 0.000 1.281 86 A HN 0.006 nan 8.150 nan 0.000 0.407 87 I N 1.376 121.971 120.570 0.042 0.000 2.418 87 I HA 0.415 4.564 4.170 -0.035 0.000 0.287 87 I C -0.786 175.375 176.117 0.074 0.000 1.008 87 I CA -0.920 60.417 61.300 0.062 0.000 1.104 87 I CB 2.057 40.090 38.000 0.056 0.000 1.264 87 I HN 0.326 nan 8.210 nan 0.000 0.438 88 V N 5.785 125.743 119.914 0.073 0.000 2.333 88 V HA 0.171 4.270 4.120 -0.035 0.000 0.274 88 V C 0.137 176.323 176.094 0.154 0.000 1.028 88 V CA -0.528 61.839 62.300 0.111 0.000 0.851 88 V CB 0.743 32.600 31.823 0.056 0.000 1.000 88 V HN 0.600 nan 8.190 nan 0.000 0.456 89 H N 4.239 123.404 119.070 0.158 0.000 2.705 89 H HA 0.350 4.886 4.556 -0.033 0.000 0.291 89 H C -0.276 175.147 175.328 0.158 0.000 1.085 89 H CA 0.098 56.261 56.048 0.192 0.000 1.357 89 H CB 1.369 31.381 29.762 0.417 0.000 1.419 89 H HN 0.593 nan 8.280 nan 0.000 0.462 90 S N 7.196 122.842 115.700 -0.089 0.000 2.300 90 S HA 0.408 4.857 4.470 -0.035 0.000 0.172 90 S C -0.846 173.694 174.600 -0.101 0.000 1.484 90 S CA -0.535 57.655 58.200 -0.016 0.000 1.265 90 S CB -0.700 62.524 63.200 0.040 0.000 1.313 90 S HN 0.626 nan 8.310 nan 0.000 0.387 91 I N 2.067 122.509 120.570 -0.215 0.000 2.680 91 I HA 0.696 4.845 4.170 -0.035 0.000 0.291 91 I C -0.645 175.465 176.117 -0.012 0.000 1.244 91 I CA -0.572 60.625 61.300 -0.172 0.000 1.042 91 I CB 2.133 39.934 38.000 -0.332 0.000 1.277 91 I HN 0.478 nan 8.210 nan 0.000 0.423 92 A N 5.273 128.131 122.820 0.065 0.000 2.606 92 A HA 0.912 5.211 4.320 -0.035 0.000 0.293 92 A C -2.048 175.648 177.584 0.187 0.000 1.082 92 A CA -0.454 51.656 52.037 0.121 0.000 0.685 92 A CB 2.136 21.187 19.000 0.084 0.000 1.284 92 A HN 0.602 nan 8.150 nan 0.000 0.408 93 F N 0.142 120.091 119.950 -0.003 0.000 2.650 93 F HA 0.714 5.219 4.527 -0.036 0.000 0.310 93 F C -0.625 175.161 175.800 -0.022 0.000 1.112 93 F CA 0.398 58.392 58.000 -0.010 0.000 0.986 93 F CB 1.652 40.658 39.000 0.010 0.000 1.285 93 F HN 1.373 nan 8.300 nan 0.000 0.440 94 A N 5.050 127.267 122.820 -1.005 0.000 2.549 94 A HA 0.841 5.140 4.320 -0.035 0.000 0.297 94 A C -3.145 173.752 177.584 -1.144 0.000 1.061 94 A CA -1.811 49.737 52.037 -0.815 0.000 0.690 94 A CB 1.645 20.411 19.000 -0.390 0.000 1.287 94 A HN 0.411 nan 8.150 nan 0.000 0.402 95 P HA 0.211 nan 4.420 nan 0.000 0.268 95 P C 0.578 177.745 177.300 -0.221 0.000 1.205 95 P CA -0.113 62.800 63.100 -0.312 0.000 0.771 95 P CB 0.519 32.191 31.700 -0.048 0.000 0.858 96 R N 2.011 122.437 120.500 -0.124 0.000 2.117 96 R HA -0.188 4.131 4.340 -0.035 0.000 0.243 96 R C 1.494 177.765 176.300 -0.049 0.000 1.143 96 R CA 1.960 58.014 56.100 -0.076 0.000 0.968 96 R CB -0.628 29.661 30.300 -0.019 0.000 0.863 96 R HN 0.639 nan 8.270 nan 0.000 0.444 97 D N 0.129 120.511 120.400 -0.030 0.000 2.378 97 D HA -0.153 4.466 4.640 -0.035 0.000 0.222 97 D C 1.070 177.359 176.300 -0.017 0.000 0.980 97 D CA 0.821 54.813 54.000 -0.014 0.000 0.907 97 D CB -0.063 40.735 40.800 -0.003 0.000 0.899 97 D HN 0.150 nan 8.370 nan 0.000 0.527 98 Q N -0.354 119.423 119.800 -0.038 0.000 2.360 98 Q HA 0.258 4.577 4.340 -0.035 0.000 0.202 98 Q C 1.088 177.083 176.000 -0.009 0.000 0.915 98 Q CA 0.114 55.905 55.803 -0.020 0.000 0.943 98 Q CB 0.791 29.503 28.738 -0.043 0.000 1.064 98 Q HN 0.428 nan 8.270 nan 0.000 0.511 99 L N 1.047 122.258 121.223 -0.021 0.000 3.267 99 L HA 0.262 4.581 4.340 -0.035 0.000 0.289 99 L C 0.042 176.935 176.870 0.038 0.000 1.260 99 L CA -0.114 54.724 54.840 -0.005 0.000 1.034 99 L CB 0.523 42.551 42.059 -0.052 0.000 1.413 99 L HN 0.052 nan 8.230 nan 0.000 0.594 100 E N -0.419 119.807 120.200 0.043 0.000 2.314 100 E HA 0.646 4.975 4.350 -0.035 0.000 0.272 100 E C 0.073 176.706 176.600 0.056 0.000 0.884 100 E CA -0.291 56.138 56.400 0.049 0.000 0.753 100 E CB 2.532 32.251 29.700 0.031 0.000 1.213 100 E HN 0.039 nan 8.360 nan 0.000 0.432 101 G N 2.990 111.827 108.800 0.062 0.000 2.645 101 G HA2 -0.332 3.607 3.960 -0.035 0.000 0.239 101 G HA3 -0.332 3.607 3.960 -0.035 0.000 0.239 101 G C -0.366 174.585 174.900 0.085 0.000 1.331 101 G CA -0.079 45.056 45.100 0.059 0.000 0.890 101 G HN 0.901 nan 8.290 nan 0.000 0.572 102 N N -0.124 118.621 118.700 0.074 0.000 2.454 102 N HA 0.330 5.049 4.740 -0.035 0.000 0.260 102 N C 1.287 176.873 175.510 0.126 0.000 1.218 102 N CA 0.671 53.781 53.050 0.099 0.000 0.904 102 N CB 0.150 38.675 38.487 0.064 0.000 1.065 102 N HN 0.764 nan 8.380 nan 0.000 0.462 103 F N 5.118 125.096 119.950 0.048 0.000 2.126 103 F HA -0.142 4.364 4.527 -0.035 0.000 0.299 103 F C 1.516 177.349 175.800 0.054 0.000 1.096 103 F CA 1.342 59.377 58.000 0.058 0.000 1.255 103 F CB -0.007 39.037 39.000 0.073 0.000 0.997 103 F HN 0.571 nan 8.300 nan 0.000 0.479 104 I N 0.531 121.028 120.570 -0.123 0.000 2.439 104 I HA -0.211 3.938 4.170 -0.035 0.000 0.251 104 I C 1.938 177.947 176.117 -0.180 0.000 1.139 104 I CA 1.162 62.324 61.300 -0.230 0.000 1.438 104 I CB -1.429 36.550 38.000 -0.035 0.000 1.085 104 I HN 0.148 nan 8.210 nan 0.000 0.427 105 D N 0.439 120.785 120.400 -0.090 0.000 2.097 105 D HA -0.152 4.467 4.640 -0.035 0.000 0.195 105 D C 2.292 178.538 176.300 -0.089 0.000 0.989 105 D CA 1.330 55.291 54.000 -0.065 0.000 0.827 105 D CB -0.138 40.650 40.800 -0.021 0.000 0.966 105 D HN 0.313 nan 8.370 nan 0.000 0.456 106 C N 0.234 119.470 119.300 -0.106 0.000 2.512 106 C HA 0.163 4.602 4.460 -0.035 0.000 0.276 106 C C 1.384 176.297 174.990 -0.128 0.000 1.368 106 C CA -0.731 58.237 59.018 -0.083 0.000 1.755 106 C CB 0.068 27.791 27.740 -0.027 0.000 2.008 106 C HN 0.048 nan 8.230 nan 0.000 0.511 107 V N 3.161 122.908 119.914 -0.279 0.000 2.694 107 V HA 0.326 4.425 4.120 -0.035 0.000 0.306 107 V C 0.471 176.490 176.094 -0.124 0.000 1.054 107 V CA 1.264 63.409 62.300 -0.259 0.000 1.161 107 V CB 0.773 32.247 31.823 -0.582 0.000 0.916 107 V HN 0.686 nan 8.190 nan 0.000 0.490 108 T N 3.379 117.918 114.554 -0.025 0.000 2.906 108 T HA 0.421 4.750 4.350 -0.035 0.000 0.295 108 T C 0.776 175.499 174.700 0.039 0.000 1.075 108 T CA -0.505 61.590 62.100 -0.009 0.000 1.005 108 T CB 1.561 70.433 68.868 0.007 0.000 1.136 108 T HN 0.617 nan 8.240 nan 0.000 0.498 109 R N 0.197 120.699 120.500 0.003 0.000 2.081 109 R HA -0.130 4.189 4.340 -0.035 0.000 0.235 109 R C 2.040 178.398 176.300 0.097 0.000 1.131 109 R CA 2.052 58.157 56.100 0.007 0.000 0.960 109 R CB -0.247 30.038 30.300 -0.025 0.000 0.856 109 R HN 0.831 nan 8.270 nan 0.000 0.436 110 E N -0.693 119.556 120.200 0.082 0.000 2.076 110 E HA -0.036 4.293 4.350 -0.035 0.000 0.190 110 E C 1.785 178.464 176.600 0.132 0.000 0.979 110 E CA 1.535 57.993 56.400 0.096 0.000 0.807 110 E CB -0.443 29.297 29.700 0.067 0.000 0.761 110 E HN 0.412 nan 8.360 nan 0.000 0.454 111 G N -0.302 108.572 108.800 0.123 0.000 2.422 111 G HA2 -0.267 3.672 3.960 -0.035 0.000 0.218 111 G HA3 -0.267 3.672 3.960 -0.035 0.000 0.218 111 G C 1.485 176.488 174.900 0.171 0.000 1.146 111 G CA 0.704 45.873 45.100 0.115 0.000 0.769 111 G HN 0.353 nan 8.290 nan 0.000 0.547 112 F N 1.620 121.615 119.950 0.075 0.000 2.075 112 F HA -0.068 4.439 4.527 -0.034 0.000 0.297 112 F C 2.994 178.895 175.800 0.168 0.000 1.113 112 F CA 1.820 59.903 58.000 0.137 0.000 1.218 112 F CB -0.387 38.649 39.000 0.060 0.000 0.984 112 F HN 0.195 nan 8.300 nan 0.000 0.472 113 S N 0.324 116.227 115.700 0.338 0.000 2.370 113 S HA -0.207 4.242 4.470 -0.035 0.000 0.226 113 S C 2.104 176.815 174.600 0.186 0.000 1.033 113 S CA 1.888 60.221 58.200 0.222 0.000 1.011 113 S CB -0.623 62.671 63.200 0.157 0.000 0.852 113 S HN 0.424 nan 8.310 nan 0.000 0.457 114 I N 1.305 121.981 120.570 0.176 0.000 2.233 114 I HA -0.093 4.056 4.170 -0.035 0.000 0.243 114 I C 2.808 179.038 176.117 0.189 0.000 1.093 114 I CA 0.941 62.355 61.300 0.190 0.000 1.380 114 I CB -0.589 37.542 38.000 0.218 0.000 1.067 114 I HN 0.363 nan 8.210 nan 0.000 0.413 115 A N 0.480 123.368 122.820 0.114 0.000 1.892 115 A HA -0.297 4.002 4.320 -0.035 0.000 0.218 115 A C 2.074 179.658 177.584 0.000 0.000 1.188 115 A CA 2.136 54.178 52.037 0.009 0.000 0.631 115 A CB -1.076 17.859 19.000 -0.108 0.000 0.822 115 A HN 0.442 nan 8.150 nan 0.000 0.447 116 H N -1.243 117.789 119.070 -0.062 0.000 2.428 116 H HA -0.031 4.505 4.556 -0.035 0.000 0.296 116 H C 1.906 177.294 175.328 0.100 0.000 1.062 116 H CA 1.500 57.533 56.048 -0.025 0.000 1.350 116 H CB -0.155 29.566 29.762 -0.069 0.000 1.403 116 H HN 0.653 nan 8.280 nan 0.000 0.533 117 D N 0.026 120.572 120.400 0.242 0.000 2.117 117 D HA -0.093 4.526 4.640 -0.035 0.000 0.198 117 D C 1.832 178.295 176.300 0.272 0.000 0.982 117 D CA 1.083 55.232 54.000 0.250 0.000 0.828 117 D CB -0.030 40.877 40.800 0.180 0.000 0.967 117 D HN 0.358 nan 8.370 nan 0.000 0.464 118 I N -0.555 120.152 120.570 0.228 0.000 2.731 118 I HA -0.040 4.109 4.170 -0.035 0.000 0.260 118 I C 1.998 178.254 176.117 0.232 0.000 1.138 118 I CA 0.354 61.788 61.300 0.224 0.000 1.461 118 I CB 0.149 38.289 38.000 0.232 0.000 1.128 118 I HN -0.075 nan 8.210 nan 0.000 0.438 119 S N 0.231 116.037 115.700 0.177 0.000 2.478 119 S HA 0.197 4.646 4.470 -0.035 0.000 0.222 119 S C 1.690 176.374 174.600 0.140 0.000 1.008 119 S CA 0.907 59.201 58.200 0.155 0.000 0.928 119 S CB 0.371 63.587 63.200 0.026 0.000 0.781 119 S HN 0.494 nan 8.310 nan 0.000 0.518 120 A N -0.262 122.626 122.820 0.112 0.000 1.989 120 A HA 0.326 4.625 4.320 -0.035 0.000 0.201 120 A C 1.614 179.281 177.584 0.138 0.000 1.720 120 A CA -0.017 52.062 52.037 0.070 0.000 0.956 120 A CB -0.974 18.044 19.000 0.029 0.000 1.094 120 A HN 0.352 nan 8.150 nan 0.000 0.561 121 Y N 2.677 123.049 120.300 0.120 0.000 2.207 121 Y HA -0.244 4.285 4.550 -0.035 0.000 0.287 121 Y C 2.719 178.704 175.900 0.141 0.000 1.156 121 Y CA 2.122 60.296 58.100 0.123 0.000 1.182 121 Y CB -0.262 38.264 38.460 0.111 0.000 0.979 121 Y HN 0.399 nan 8.280 nan 0.000 0.521 122 S N -0.703 115.038 115.700 0.069 0.000 2.440 122 S HA -0.264 4.186 4.470 -0.035 0.000 0.238 122 S C 1.971 176.583 174.600 0.020 0.000 1.010 122 S CA 1.132 59.367 58.200 0.058 0.000 0.972 122 S CB -1.420 61.930 63.200 0.251 0.000 0.774 122 S HN 0.528 nan 8.310 nan 0.000 0.501 123 F N 2.685 122.518 119.950 -0.195 0.000 2.113 123 F HA 0.164 4.669 4.527 -0.036 0.000 0.297 123 F C 2.544 178.205 175.800 -0.232 0.000 1.103 123 F CA 1.019 58.824 58.000 -0.325 0.000 1.248 123 F CB -0.751 37.907 39.000 -0.569 0.000 0.999 123 F HN 0.293 nan 8.300 nan 0.000 0.475 124 A N -0.020 122.704 122.820 -0.160 0.000 2.014 124 A HA 0.066 4.365 4.320 -0.035 0.000 0.218 124 A C 2.289 179.655 177.584 -0.364 0.000 1.163 124 A CA 1.290 53.193 52.037 -0.223 0.000 0.652 124 A CB -1.325 17.587 19.000 -0.147 0.000 0.808 124 A HN 0.464 nan 8.150 nan 0.000 0.449 125 A N 0.017 122.510 122.820 -0.546 0.000 1.873 125 A HA 0.012 4.311 4.320 -0.035 0.000 0.215 125 A C 2.108 179.594 177.584 -0.164 0.000 1.186 125 A CA 1.325 53.147 52.037 -0.359 0.000 0.616 125 A CB -0.587 18.218 19.000 -0.326 0.000 0.823 125 A HN 0.447 nan 8.150 nan 0.000 0.442 126 L N -0.625 120.516 121.223 -0.136 0.000 2.042 126 L HA -0.235 4.084 4.340 -0.035 0.000 0.210 126 L C 3.093 179.820 176.870 -0.239 0.000 1.076 126 L CA 1.133 55.952 54.840 -0.035 0.000 0.749 126 L CB -0.567 41.495 42.059 0.004 0.000 0.893 126 L HN 0.454 nan 8.230 nan 0.000 0.432 127 A N -0.092 122.530 122.820 -0.330 0.000 1.902 127 A HA -0.249 4.050 4.320 -0.035 0.000 0.217 127 A C 2.420 179.845 177.584 -0.265 0.000 1.181 127 A CA 1.904 53.752 52.037 -0.315 0.000 0.623 127 A CB -0.442 18.386 19.000 -0.287 0.000 0.818 127 A HN 0.325 nan 8.150 nan 0.000 0.443 128 K N -0.585 119.686 120.400 -0.215 0.000 2.026 128 K HA -0.169 4.130 4.320 -0.035 0.000 0.208 128 K C 1.669 178.138 176.600 -0.219 0.000 1.048 128 K CA 1.615 57.806 56.287 -0.160 0.000 0.929 128 K CB -0.095 32.354 32.500 -0.086 0.000 0.713 128 K HN 0.416 nan 8.250 nan 0.000 0.439 129 E N -0.899 119.118 120.200 -0.304 0.000 2.299 129 E HA -0.031 4.298 4.350 -0.035 0.000 0.193 129 E C 1.817 177.883 176.600 -0.890 0.000 0.998 129 E CA 0.818 56.979 56.400 -0.399 0.000 0.851 129 E CB 0.337 29.940 29.700 -0.160 0.000 0.795 129 E HN 0.511 nan 8.360 nan 0.000 0.492 130 G N 1.223 109.285 108.800 -1.230 0.000 2.603 130 G HA2 -0.186 3.753 3.960 -0.035 0.000 0.214 130 G HA3 -0.186 3.753 3.960 -0.035 0.000 0.214 130 G C 1.587 176.197 174.900 -0.484 0.000 1.140 130 G CA 0.204 44.541 45.100 -1.273 0.000 0.800 130 G HN 0.147 nan 8.290 nan 0.000 0.533 131 R N 1.392 121.680 120.500 -0.353 0.000 2.134 131 R HA -0.233 4.086 4.340 -0.035 0.000 0.248 131 R C 2.737 178.956 176.300 -0.135 0.000 1.143 131 R CA 2.523 58.507 56.100 -0.194 0.000 0.957 131 R CB -0.375 29.835 30.300 -0.151 0.000 0.867 131 R HN 0.450 nan 8.270 nan 0.000 0.441 132 S N -0.180 115.441 115.700 -0.133 0.000 2.383 132 S HA -0.140 4.309 4.470 -0.035 0.000 0.227 132 S C 2.018 176.590 174.600 -0.046 0.000 1.026 132 S CA 1.366 59.522 58.200 -0.074 0.000 0.981 132 S CB -0.203 62.963 63.200 -0.057 0.000 0.818 132 S HN 0.402 nan 8.310 nan 0.000 0.472 133 M N 0.232 119.804 119.600 -0.047 0.000 2.476 133 M HA 0.217 4.676 4.480 -0.035 0.000 0.262 133 M C 1.843 178.144 176.300 0.001 0.000 1.079 133 M CA 1.035 56.342 55.300 0.012 0.000 1.104 133 M CB -0.350 32.302 32.600 0.087 0.000 1.409 133 M HN 0.369 nan 8.290 nan 0.000 0.467 134 M N -0.943 118.636 119.600 -0.035 0.000 2.382 134 M HA 0.091 4.550 4.480 -0.035 0.000 0.247 134 M C 0.510 176.787 176.300 -0.038 0.000 1.104 134 M CA 0.074 55.353 55.300 -0.036 0.000 1.030 134 M CB 0.191 32.760 32.600 -0.052 0.000 1.424 134 M HN -0.040 nan 8.290 nan 0.000 0.486 135 K N 2.509 122.886 120.400 -0.038 0.000 2.472 135 K HA -0.085 4.214 4.320 -0.035 0.000 0.280 135 K C -0.166 176.418 176.600 -0.027 0.000 1.028 135 K CA 0.485 56.753 56.287 -0.033 0.000 1.045 135 K CB 0.147 32.629 32.500 -0.030 0.000 0.902 135 K HN 0.239 nan 8.250 nan 0.000 0.478 136 N N 2.557 121.240 118.700 -0.027 0.000 2.758 136 N HA -0.200 4.519 4.740 -0.035 0.000 0.248 136 N C -0.828 174.666 175.510 -0.028 0.000 1.076 136 N CA 1.441 54.476 53.050 -0.025 0.000 0.696 136 N CB -1.029 37.446 38.487 -0.020 0.000 0.979 136 N HN 0.798 nan 8.380 nan 0.000 0.550 137 R N -1.325 119.154 120.500 -0.034 0.000 2.637 137 R HA 0.317 4.637 4.340 -0.035 0.000 0.446 137 R C -0.128 176.145 176.300 -0.045 0.000 1.024 137 R CA -0.347 55.730 56.100 -0.039 0.000 1.080 137 R CB -0.882 29.391 30.300 -0.045 0.000 1.421 137 R HN 0.066 nan 8.270 nan 0.000 0.593 138 N N 0.660 119.335 118.700 -0.041 0.000 2.714 138 N HA -0.264 4.455 4.740 -0.035 0.000 0.252 138 N C -0.130 175.350 175.510 -0.050 0.000 1.014 138 N CA 0.385 53.407 53.050 -0.046 0.000 0.735 138 N CB -0.505 37.951 38.487 -0.051 0.000 0.924 138 N HN 0.683 nan 8.380 nan 0.000 0.540 139 A N 0.046 122.839 122.820 -0.045 0.000 2.310 139 A HA 0.714 5.013 4.320 -0.035 0.000 0.260 139 A C 0.495 178.057 177.584 -0.037 0.000 1.112 139 A CA 0.246 52.257 52.037 -0.043 0.000 0.804 139 A CB 0.689 19.665 19.000 -0.039 0.000 1.081 139 A HN 0.236 nan 8.150 nan 0.000 0.499 140 S N -0.652 115.031 115.700 -0.028 0.000 2.556 140 S HA 0.677 5.126 4.470 -0.035 0.000 0.271 140 S C -0.840 173.767 174.600 0.012 0.000 1.135 140 S CA -0.555 57.638 58.200 -0.012 0.000 0.858 140 S CB 1.463 64.649 63.200 -0.022 0.000 1.114 140 S HN 0.626 nan 8.310 nan 0.000 0.468 141 M N 2.121 121.752 119.600 0.051 0.000 2.393 141 M HA 0.612 5.071 4.480 -0.035 0.000 0.299 141 M C -1.539 174.880 176.300 0.197 0.000 1.103 141 M CA -0.759 54.604 55.300 0.104 0.000 0.910 141 M CB 2.210 34.855 32.600 0.075 0.000 1.659 141 M HN 0.393 nan 8.290 nan 0.000 0.445 142 V N 1.660 121.713 119.914 0.232 0.000 2.638 142 V HA 0.851 4.950 4.120 -0.035 0.000 0.306 142 V C -0.494 175.798 176.094 0.331 0.000 1.052 142 V CA -0.780 61.653 62.300 0.222 0.000 0.885 142 V CB 1.740 33.642 31.823 0.131 0.000 0.999 142 V HN 0.967 nan 8.190 nan 0.000 0.424 143 A N 4.315 127.255 122.820 0.199 0.000 2.330 143 A HA 0.961 5.260 4.320 -0.035 0.000 0.329 143 A C -1.129 176.510 177.584 0.092 0.000 1.135 143 A CA -0.644 51.491 52.037 0.163 0.000 0.817 143 A CB 1.229 20.021 19.000 -0.348 0.000 1.269 143 A HN 0.735 nan 8.150 nan 0.000 0.469 144 L N 0.931 122.250 121.223 0.161 0.000 2.282 144 L HA 0.611 4.930 4.340 -0.035 0.000 0.288 144 L C 0.712 177.637 176.870 0.093 0.000 1.033 144 L CA 0.347 55.250 54.840 0.105 0.000 0.807 144 L CB 1.831 43.959 42.059 0.114 0.000 1.209 144 L HN 0.892 nan 8.230 nan 0.000 0.423 145 T N 1.786 116.379 114.554 0.064 0.000 2.724 145 T HA 0.651 4.980 4.350 -0.035 0.000 0.274 145 T C -1.883 172.926 174.700 0.181 0.000 0.984 145 T CA -0.355 61.798 62.100 0.088 0.000 1.024 145 T CB 1.098 69.965 68.868 -0.002 0.000 1.320 145 T HN 0.378 nan 8.240 nan 0.000 0.555 146 Y N 0.028 120.338 120.300 0.017 0.000 2.581 146 Y HA 0.477 5.007 4.550 -0.034 0.000 0.337 146 Y C 0.417 176.308 175.900 -0.016 0.000 1.108 146 Y CA -1.072 57.018 58.100 -0.018 0.000 1.033 146 Y CB 1.099 39.521 38.460 -0.063 0.000 1.318 146 Y HN 0.616 nan 8.280 nan 0.000 0.459 147 I N 2.590 122.737 120.570 -0.705 0.000 2.657 147 I HA -0.103 4.046 4.170 -0.035 0.000 0.261 147 I C 1.778 177.673 176.117 -0.371 0.000 1.212 147 I CA 2.021 63.072 61.300 -0.415 0.000 1.453 147 I CB -0.230 37.593 38.000 -0.294 0.000 1.092 147 I HN 0.990 nan 8.210 nan 0.000 0.452 148 G N 0.148 108.616 108.800 -0.554 0.000 2.527 148 G HA2 -0.233 3.706 3.960 -0.035 0.000 0.219 148 G HA3 -0.233 3.706 3.960 -0.035 0.000 0.219 148 G C 1.646 176.605 174.900 0.097 0.000 1.117 148 G CA 0.659 45.688 45.100 -0.118 0.000 0.759 148 G HN 0.555 nan 8.290 nan 0.000 0.556 149 A N 0.738 123.598 122.820 0.068 0.000 1.929 149 A HA 0.075 4.374 4.320 -0.035 0.000 0.216 149 A C 2.156 179.757 177.584 0.029 0.000 1.176 149 A CA 1.647 53.722 52.037 0.063 0.000 0.628 149 A CB -0.133 18.895 19.000 0.047 0.000 0.816 149 A HN 0.460 nan 8.150 nan 0.000 0.444 150 E N -0.715 119.491 120.200 0.010 0.000 2.140 150 E HA 0.041 4.370 4.350 -0.035 0.000 0.191 150 E C -0.081 176.523 176.600 0.007 0.000 0.973 150 E CA 0.486 56.896 56.400 0.017 0.000 0.829 150 E CB 0.158 29.879 29.700 0.034 0.000 0.781 150 E HN 0.215 nan 8.360 nan 0.000 0.466 151 K N 0.475 120.871 120.400 -0.006 0.000 2.375 151 K HA 0.562 4.861 4.320 -0.035 0.000 0.249 151 K C -0.739 175.860 176.600 -0.002 0.000 0.942 151 K CA -0.729 55.555 56.287 -0.005 0.000 0.806 151 K CB 2.055 34.553 32.500 -0.004 0.000 1.227 151 K HN -0.007 nan 8.250 nan 0.000 0.430 152 A N 3.247 126.065 122.820 -0.003 0.000 2.388 152 A HA 0.645 4.944 4.320 -0.035 0.000 0.257 152 A C 0.172 177.770 177.584 0.023 0.000 1.095 152 A CA -0.247 51.788 52.037 -0.003 0.000 0.791 152 A CB -0.021 18.962 19.000 -0.028 0.000 1.029 152 A HN 0.806 nan 8.150 nan 0.000 0.489 153 M N 1.357 120.989 119.600 0.052 0.000 2.569 153 M HA 0.639 5.098 4.480 -0.035 0.000 0.279 153 M C -2.986 173.372 176.300 0.097 0.000 1.253 153 M CA -1.975 53.365 55.300 0.066 0.000 0.867 153 M CB 1.894 34.536 32.600 0.070 0.000 1.727 153 M HN 0.332 nan 8.290 nan 0.000 0.467 154 P HA 0.239 nan 4.420 nan 0.000 0.268 154 P C -0.164 177.219 177.300 0.139 0.000 1.205 154 P CA 0.484 63.640 63.100 0.093 0.000 0.771 154 P CB 1.381 33.112 31.700 0.052 0.000 0.858 155 S N 0.305 116.095 115.700 0.150 0.000 1.620 155 S HA -0.302 4.147 4.470 -0.035 0.000 0.239 155 S C 1.159 175.882 174.600 0.207 0.000 0.823 155 S CA 1.289 59.585 58.200 0.160 0.000 1.359 155 S CB -2.216 61.069 63.200 0.142 0.000 1.678 155 S HN 0.617 nan 8.310 nan 0.000 0.521 156 Y N 3.285 123.643 120.300 0.096 0.000 2.207 156 Y HA -0.125 4.404 4.550 -0.036 0.000 0.287 156 Y C 1.276 177.229 175.900 0.089 0.000 1.156 156 Y CA 2.045 60.203 58.100 0.097 0.000 1.182 156 Y CB -0.598 37.950 38.460 0.147 0.000 0.979 156 Y HN 0.603 nan 8.280 nan 0.000 0.521 157 N N -1.736 117.065 118.700 0.168 0.000 1.194 157 N HA -0.412 4.307 4.740 -0.035 0.000 0.131 157 N C 1.194 176.764 175.510 0.099 0.000 0.688 157 N CA 1.914 55.081 53.050 0.196 0.000 0.927 157 N CB -1.229 37.459 38.487 0.335 0.000 1.224 157 N HN 0.177 nan 8.380 nan 0.000 0.529 158 T N 0.211 114.906 114.554 0.235 0.000 2.803 158 T HA -0.180 4.149 4.350 -0.035 0.000 0.269 158 T C 1.752 176.363 174.700 -0.148 0.000 1.052 158 T CA 2.002 64.198 62.100 0.161 0.000 1.136 158 T CB -0.241 68.727 68.868 0.167 0.000 0.864 158 T HN 0.304 nan 8.240 nan 0.000 0.467 159 M N 1.873 121.271 119.600 -0.337 0.000 2.159 159 M HA 0.065 4.524 4.480 -0.035 0.000 0.263 159 M C 2.312 178.347 176.300 -0.441 0.000 1.063 159 M CA 1.531 56.500 55.300 -0.552 0.000 1.110 159 M CB -1.151 30.862 32.600 -0.977 0.000 1.374 159 M HN 0.237 nan 8.290 nan 0.000 0.411 160 G N -0.839 107.777 108.800 -0.307 0.000 2.476 160 G HA2 -0.192 3.747 3.960 -0.035 0.000 0.218 160 G HA3 -0.192 3.747 3.960 -0.035 0.000 0.218 160 G C 1.414 176.330 174.900 0.026 0.000 1.164 160 G CA 1.386 46.608 45.100 0.203 0.000 0.768 160 G HN 0.429 nan 8.290 nan 0.000 0.560 161 V N 1.460 121.329 119.914 -0.076 0.000 2.358 161 V HA -0.090 4.010 4.120 -0.035 0.000 0.246 161 V C 3.309 179.271 176.094 -0.221 0.000 1.047 161 V CA 1.971 64.235 62.300 -0.060 0.000 1.035 161 V CB -0.918 30.936 31.823 0.053 0.000 0.658 161 V HN 0.483 nan 8.190 nan 0.000 0.452 162 A N -0.399 122.123 122.820 -0.497 0.000 1.933 162 A HA -0.171 4.128 4.320 -0.035 0.000 0.218 162 A C 2.254 179.644 177.584 -0.323 0.000 1.175 162 A CA 1.444 53.002 52.037 -0.799 0.000 0.628 162 A CB -0.370 18.215 19.000 -0.692 0.000 0.814 162 A HN 0.387 nan 8.150 nan 0.000 0.444 163 K N 0.057 120.373 120.400 -0.139 0.000 2.148 163 K HA -0.002 4.297 4.320 -0.035 0.000 0.204 163 K C 2.181 178.770 176.600 -0.018 0.000 1.050 163 K CA 1.278 57.559 56.287 -0.011 0.000 0.942 163 K CB -0.807 31.786 32.500 0.154 0.000 0.724 163 K HN 0.460 nan 8.250 nan 0.000 0.446 164 A N 0.790 123.603 122.820 -0.012 0.000 1.930 164 A HA -0.150 4.149 4.320 -0.035 0.000 0.217 164 A C 2.438 180.033 177.584 0.018 0.000 1.175 164 A CA 2.121 54.166 52.037 0.014 0.000 0.627 164 A CB -0.645 18.378 19.000 0.038 0.000 0.815 164 A HN 0.319 nan 8.150 nan 0.000 0.443 165 S N -0.571 115.133 115.700 0.006 0.000 2.368 165 S HA -0.161 4.288 4.470 -0.035 0.000 0.225 165 S C 1.971 176.576 174.600 0.009 0.000 1.030 165 S CA 1.575 59.807 58.200 0.053 0.000 0.999 165 S CB -0.496 62.764 63.200 0.099 0.000 0.844 165 S HN 0.576 nan 8.310 nan 0.000 0.459 166 L N 1.865 123.051 121.223 -0.061 0.000 2.017 166 L HA -0.043 4.276 4.340 -0.035 0.000 0.208 166 L C 2.187 178.957 176.870 -0.166 0.000 1.073 166 L CA 2.175 56.941 54.840 -0.123 0.000 0.745 166 L CB -0.882 41.090 42.059 -0.144 0.000 0.894 166 L HN 0.354 nan 8.230 nan 0.000 0.432 167 E N -0.131 120.003 120.200 -0.109 0.000 2.110 167 E HA -0.206 4.123 4.350 -0.035 0.000 0.193 167 E C 2.169 178.736 176.600 -0.055 0.000 0.988 167 E CA 1.096 57.431 56.400 -0.108 0.000 0.804 167 E CB -0.356 29.304 29.700 -0.067 0.000 0.745 167 E HN 0.693 nan 8.360 nan 0.000 0.458 168 A N 1.032 123.862 122.820 0.017 0.000 1.930 168 A HA -0.157 4.142 4.320 -0.035 0.000 0.217 168 A C 2.367 180.058 177.584 0.177 0.000 1.175 168 A CA 1.731 53.835 52.037 0.112 0.000 0.627 168 A CB -0.777 18.331 19.000 0.179 0.000 0.815 168 A HN 0.160 nan 8.150 nan 0.000 0.443 169 T N -0.314 114.299 114.554 0.098 0.000 2.746 169 T HA -0.116 4.213 4.350 -0.035 0.000 0.267 169 T C 1.856 176.599 174.700 0.072 0.000 1.039 169 T CA 1.474 63.644 62.100 0.116 0.000 1.142 169 T CB -0.418 68.489 68.868 0.065 0.000 0.866 169 T HN 0.149 nan 8.240 nan 0.000 0.444 170 V N 1.529 121.368 119.914 -0.125 0.000 2.332 170 V HA -0.229 3.870 4.120 -0.035 0.000 0.248 170 V C 2.643 178.726 176.094 -0.018 0.000 1.055 170 V CA 1.723 63.922 62.300 -0.168 0.000 1.038 170 V CB -0.536 31.088 31.823 -0.332 0.000 0.651 170 V HN 0.415 nan 8.190 nan 0.000 0.450 171 R N -1.411 119.072 120.500 -0.029 0.000 2.062 171 R HA -0.149 4.170 4.340 -0.035 0.000 0.231 171 R C 2.336 178.583 176.300 -0.088 0.000 1.136 171 R CA 1.956 58.007 56.100 -0.082 0.000 0.948 171 R CB -0.536 29.670 30.300 -0.156 0.000 0.845 171 R HN 0.494 nan 8.270 nan 0.000 0.430 172 Y N 0.823 121.135 120.300 0.021 0.000 2.224 172 Y HA -0.197 4.332 4.550 -0.035 0.000 0.289 172 Y C 2.660 178.586 175.900 0.042 0.000 1.146 172 Y CA 1.598 59.717 58.100 0.033 0.000 1.182 172 Y CB -0.474 38.010 38.460 0.040 0.000 0.983 172 Y HN 0.073 nan 8.280 nan 0.000 0.524 173 T N -0.370 114.307 114.554 0.204 0.000 2.746 173 T HA -0.207 4.122 4.350 -0.035 0.000 0.267 173 T C 2.222 176.982 174.700 0.101 0.000 1.039 173 T CA 1.225 63.421 62.100 0.159 0.000 1.142 173 T CB -0.593 68.423 68.868 0.245 0.000 0.866 173 T HN 0.446 nan 8.240 nan 0.000 0.444 174 A N 1.255 124.121 122.820 0.077 0.000 1.933 174 A HA -0.017 4.282 4.320 -0.035 0.000 0.218 174 A C 2.224 179.816 177.584 0.012 0.000 1.175 174 A CA 1.242 53.300 52.037 0.034 0.000 0.628 174 A CB -0.704 18.300 19.000 0.006 0.000 0.814 174 A HN 0.411 nan 8.150 nan 0.000 0.444 175 L N -0.443 120.783 121.223 0.004 0.000 2.072 175 L HA 0.057 4.376 4.340 -0.035 0.000 0.205 175 L C 2.592 179.477 176.870 0.026 0.000 1.079 175 L CA 2.163 57.002 54.840 -0.002 0.000 0.752 175 L CB -0.830 41.213 42.059 -0.027 0.000 0.906 175 L HN 0.300 nan 8.230 nan 0.000 0.436 176 A N -0.799 122.053 122.820 0.053 0.000 1.930 176 A HA -0.054 4.245 4.320 -0.035 0.000 0.217 176 A C 2.131 179.728 177.584 0.021 0.000 1.175 176 A CA 1.705 53.771 52.037 0.048 0.000 0.627 176 A CB -0.624 18.416 19.000 0.067 0.000 0.815 176 A HN 0.483 nan 8.150 nan 0.000 0.443 177 L N -1.167 120.066 121.223 0.016 0.000 2.585 177 L HA 0.114 4.433 4.340 -0.035 0.000 0.226 177 L C 2.500 179.366 176.870 -0.007 0.000 1.113 177 L CA 0.457 55.295 54.840 -0.003 0.000 0.876 177 L CB -0.396 41.657 42.059 -0.010 0.000 1.072 177 L HN 0.463 nan 8.230 nan 0.000 0.468 178 G N 1.365 110.164 108.800 -0.002 0.000 2.440 178 G HA2 -0.284 3.655 3.960 -0.035 0.000 0.218 178 G HA3 -0.284 3.655 3.960 -0.035 0.000 0.218 178 G C 1.362 176.256 174.900 -0.010 0.000 1.154 178 G CA 0.934 46.030 45.100 -0.007 0.000 0.767 178 G HN 0.647 nan 8.290 nan 0.000 0.552 179 E N 0.104 120.300 120.200 -0.008 0.000 2.333 179 E HA -0.100 4.229 4.350 -0.035 0.000 0.198 179 E C 0.747 177.339 176.600 -0.013 0.000 1.007 179 E CA 1.131 57.525 56.400 -0.009 0.000 0.845 179 E CB -0.128 29.569 29.700 -0.005 0.000 0.766 179 E HN 0.232 nan 8.360 nan 0.000 0.507 180 D N 0.239 120.629 120.400 -0.016 0.000 2.325 180 D HA 0.114 4.733 4.640 -0.035 0.000 0.225 180 D C 0.938 177.224 176.300 -0.024 0.000 1.096 180 D CA 0.736 54.723 54.000 -0.021 0.000 0.844 180 D CB 0.591 41.375 40.800 -0.027 0.000 0.925 180 D HN 0.407 nan 8.370 nan 0.000 0.513 181 G N 1.084 109.871 108.800 -0.022 0.000 2.153 181 G HA2 -0.299 3.640 3.960 -0.035 0.000 0.252 181 G HA3 -0.299 3.640 3.960 -0.035 0.000 0.252 181 G C 0.314 175.197 174.900 -0.028 0.000 0.994 181 G CA -0.087 44.998 45.100 -0.025 0.000 0.698 181 G HN 0.395 nan 8.290 nan 0.000 0.521 182 I N 1.200 121.755 120.570 -0.025 0.000 2.315 182 I HA 0.353 4.502 4.170 -0.035 0.000 0.291 182 I C 0.722 176.830 176.117 -0.015 0.000 1.006 182 I CA -0.768 60.517 61.300 -0.024 0.000 1.265 182 I CB 1.253 39.236 38.000 -0.028 0.000 1.387 182 I HN 0.232 nan 8.210 nan 0.000 0.475 183 K N 5.743 126.133 120.400 -0.016 0.000 2.110 183 K HA 0.769 5.068 4.320 -0.035 0.000 0.263 183 K C -1.220 175.392 176.600 0.021 0.000 0.975 183 K CA -0.734 55.548 56.287 -0.007 0.000 0.895 183 K CB 2.201 34.685 32.500 -0.028 0.000 1.060 183 K HN 0.332 nan 8.250 nan 0.000 0.448 184 V N 2.590 122.527 119.914 0.039 0.000 2.524 184 V HA 0.377 4.476 4.120 -0.035 0.000 0.297 184 V C -0.955 175.176 176.094 0.062 0.000 1.035 184 V CA -0.877 61.482 62.300 0.098 0.000 0.867 184 V CB 1.323 33.226 31.823 0.134 0.000 1.004 184 V HN 0.914 nan 8.190 nan 0.000 0.426 185 N N 1.973 120.712 118.700 0.066 0.000 2.972 185 N HA 0.881 5.600 4.740 -0.035 0.000 0.262 185 N C -0.912 174.580 175.510 -0.030 0.000 1.478 185 N CA -0.448 52.604 53.050 0.004 0.000 0.841 185 N CB 2.689 41.185 38.487 0.014 0.000 1.512 185 N HN 0.783 nan 8.380 nan 0.000 0.548 186 A N 0.169 122.951 122.820 -0.065 0.000 2.498 186 A HA 0.671 4.970 4.320 -0.035 0.000 0.298 186 A C -1.192 176.351 177.584 -0.069 0.000 1.075 186 A CA -0.511 51.475 52.037 -0.084 0.000 0.714 186 A CB 1.360 20.268 19.000 -0.154 0.000 1.299 186 A HN 0.265 nan 8.150 nan 0.000 0.407 187 V N 1.520 121.411 119.914 -0.040 0.000 2.347 187 V HA 0.444 4.543 4.120 -0.035 0.000 0.280 187 V C 0.496 176.552 176.094 -0.063 0.000 1.021 187 V CA -0.323 61.951 62.300 -0.044 0.000 0.847 187 V CB 1.538 33.371 31.823 0.018 0.000 0.990 187 V HN 0.874 nan 8.190 nan 0.000 0.444 188 S N 4.862 120.465 115.700 -0.162 0.000 2.473 188 S HA 0.617 5.066 4.470 -0.035 0.000 0.312 188 S C 0.289 174.895 174.600 0.010 0.000 1.087 188 S CA -0.389 57.731 58.200 -0.134 0.000 1.077 188 S CB 0.061 63.007 63.200 -0.424 0.000 1.065 188 S HN 0.959 nan 8.310 nan 0.000 0.510 189 A N 4.113 126.993 122.820 0.099 0.000 2.327 189 A HA 0.722 5.021 4.320 -0.035 0.000 0.283 189 A C 0.889 178.596 177.584 0.205 0.000 1.127 189 A CA -0.274 51.840 52.037 0.129 0.000 0.810 189 A CB 0.291 19.356 19.000 0.109 0.000 1.066 189 A HN 0.857 nan 8.150 nan 0.000 0.492 190 G N 1.035 109.928 108.800 0.154 0.000 2.651 190 G HA2 0.489 4.428 3.960 -0.035 0.000 0.260 190 G HA3 0.489 4.428 3.960 -0.035 0.000 0.260 190 G C -2.424 172.554 174.900 0.129 0.000 1.216 190 G CA -1.124 44.059 45.100 0.138 0.000 0.913 190 G HN 0.605 nan 8.290 nan 0.000 0.535 191 P HA 0.192 nan 4.420 nan 0.000 0.267 191 P C -0.587 176.814 177.300 0.168 0.000 1.205 191 P CA 0.513 63.657 63.100 0.075 0.000 0.765 191 P CB 0.779 32.353 31.700 -0.209 0.000 0.828 192 I N 2.100 122.851 120.570 0.301 0.000 2.647 192 I HA 0.292 4.441 4.170 -0.035 0.000 0.295 192 I C 0.632 176.908 176.117 0.266 0.000 1.078 192 I CA -1.138 60.311 61.300 0.247 0.000 1.048 192 I CB 2.760 40.833 38.000 0.122 0.000 1.239 192 I HN 0.143 nan 8.210 nan 0.000 0.421 193 K N 4.788 125.316 120.400 0.215 0.000 2.167 193 K HA 0.203 4.502 4.320 -0.035 0.000 0.275 193 K C -0.214 176.338 176.600 -0.079 0.000 1.103 193 K CA 0.065 56.384 56.287 0.054 0.000 0.963 193 K CB 0.114 32.696 32.500 0.137 0.000 1.243 193 K HN 0.782 nan 8.250 nan 0.000 0.407 194 T N -0.544 113.885 114.554 -0.208 0.000 2.883 194 T HA 0.287 4.616 4.350 -0.035 0.000 0.284 194 T C 1.383 175.968 174.700 -0.192 0.000 1.041 194 T CA -0.980 61.028 62.100 -0.154 0.000 1.007 194 T CB 0.780 69.580 68.868 -0.114 0.000 1.220 194 T HN 0.360 nan 8.240 nan 0.000 0.552 195 L N 0.569 121.708 121.223 -0.141 0.000 2.042 195 L HA -0.015 4.304 4.340 -0.035 0.000 0.210 195 L C 3.212 179.998 176.870 -0.140 0.000 1.076 195 L CA 1.793 56.554 54.840 -0.130 0.000 0.749 195 L CB -0.938 41.051 42.059 -0.116 0.000 0.893 195 L HN 0.944 nan 8.230 nan 0.000 0.432 196 A N -0.033 122.704 122.820 -0.138 0.000 1.933 196 A HA -0.167 4.132 4.320 -0.035 0.000 0.218 196 A C 2.507 179.972 177.584 -0.199 0.000 1.175 196 A CA 1.534 53.498 52.037 -0.122 0.000 0.628 196 A CB -0.722 18.228 19.000 -0.084 0.000 0.814 196 A HN 0.405 nan 8.150 nan 0.000 0.444 197 A N -0.321 122.283 122.820 -0.360 0.000 2.084 197 A HA -0.103 4.196 4.320 -0.035 0.000 0.221 197 A C 2.305 179.609 177.584 -0.467 0.000 1.161 197 A CA 1.972 53.595 52.037 -0.691 0.000 0.653 197 A CB -0.768 17.334 19.000 -1.497 0.000 0.802 197 A HN 0.463 nan 8.150 nan 0.000 0.457 198 S N -0.581 114.957 115.700 -0.270 0.000 2.399 198 S HA -0.053 4.396 4.470 -0.035 0.000 0.231 198 S C 1.914 176.473 174.600 -0.068 0.000 1.022 198 S CA 0.984 59.104 58.200 -0.133 0.000 0.983 198 S CB -0.425 62.722 63.200 -0.089 0.000 0.803 198 S HN 0.785 nan 8.310 nan 0.000 0.480 199 G N 0.786 109.543 108.800 -0.072 0.000 2.776 199 G HA2 0.091 4.030 3.960 -0.035 0.000 0.209 199 G HA3 0.091 4.030 3.960 -0.035 0.000 0.209 199 G C 0.337 175.230 174.900 -0.013 0.000 1.145 199 G CA 0.042 45.118 45.100 -0.039 0.000 0.791 199 G HN 0.317 nan 8.290 nan 0.000 0.530 200 I N 2.418 122.993 120.570 0.009 0.000 2.291 200 I HA 0.116 4.265 4.170 -0.035 0.000 0.290 200 I C 1.602 177.795 176.117 0.127 0.000 1.050 200 I CA -0.556 60.804 61.300 0.101 0.000 1.245 200 I CB 0.580 38.696 38.000 0.193 0.000 1.405 200 I HN 0.095 nan 8.210 nan 0.000 0.478 201 S N 5.237 120.997 115.700 0.099 0.000 2.383 201 S HA -0.216 4.233 4.470 -0.035 0.000 0.229 201 S C 0.954 175.615 174.600 0.103 0.000 1.030 201 S CA 1.292 59.543 58.200 0.085 0.000 1.002 201 S CB -0.709 62.530 63.200 0.064 0.000 0.829 201 S HN 0.819 nan 8.310 nan 0.000 0.467 202 N N -0.364 118.406 118.700 0.116 0.000 2.451 202 N HA 0.281 5.000 4.740 -0.035 0.000 0.264 202 N C 0.644 176.214 175.510 0.101 0.000 1.167 202 N CA -0.506 52.597 53.050 0.089 0.000 0.898 202 N CB -0.159 38.363 38.487 0.059 0.000 1.176 202 N HN 0.283 nan 8.380 nan 0.000 0.507 203 F N 1.348 121.306 119.950 0.014 0.000 2.128 203 F HA 0.122 4.629 4.527 -0.034 0.000 0.295 203 F C 2.136 177.939 175.800 0.005 0.000 1.100 203 F CA 1.114 59.114 58.000 0.001 0.000 1.260 203 F CB 0.141 39.134 39.000 -0.012 0.000 1.009 203 F HN -0.022 nan 8.300 nan 0.000 0.476 204 K N 0.348 120.775 120.400 0.045 0.000 2.209 204 K HA -0.213 4.086 4.320 -0.035 0.000 0.204 204 K C 2.167 178.707 176.600 -0.100 0.000 1.048 204 K CA 1.215 57.480 56.287 -0.037 0.000 0.940 204 K CB -0.100 32.438 32.500 0.062 0.000 0.729 204 K HN 0.203 nan 8.250 nan 0.000 0.451 205 K N 0.540 120.898 120.400 -0.070 0.000 1.985 205 K HA -0.144 4.155 4.320 -0.035 0.000 0.210 205 K C 1.997 178.546 176.600 -0.086 0.000 1.047 205 K CA 1.707 57.959 56.287 -0.058 0.000 0.932 205 K CB -0.029 32.446 32.500 -0.042 0.000 0.716 205 K HN 0.034 nan 8.250 nan 0.000 0.439 206 M N 0.481 119.981 119.600 -0.165 0.000 2.080 206 M HA -0.197 4.262 4.480 -0.035 0.000 0.260 206 M C 2.246 178.407 176.300 -0.231 0.000 1.068 206 M CA 1.271 56.470 55.300 -0.168 0.000 1.109 206 M CB -0.326 32.139 32.600 -0.224 0.000 1.342 206 M HN 0.206 nan 8.290 nan 0.000 0.405 207 L N 0.597 121.551 121.223 -0.448 0.000 2.012 207 L HA -0.233 4.087 4.340 -0.035 0.000 0.210 207 L C 1.843 178.625 176.870 -0.147 0.000 1.073 207 L CA 2.002 56.624 54.840 -0.364 0.000 0.748 207 L CB -0.623 41.167 42.059 -0.447 0.000 0.891 207 L HN 0.230 nan 8.230 nan 0.000 0.431 208 D N -1.912 118.436 120.400 -0.085 0.000 2.149 208 D HA -0.217 4.402 4.640 -0.035 0.000 0.201 208 D C 1.975 178.306 176.300 0.052 0.000 0.972 208 D CA 1.134 55.128 54.000 -0.009 0.000 0.835 208 D CB -0.226 40.580 40.800 0.010 0.000 0.966 208 D HN 0.397 nan 8.370 nan 0.000 0.476 209 Y N 2.281 122.540 120.300 -0.068 0.000 2.145 209 Y HA -0.167 4.362 4.550 -0.035 0.000 0.286 209 Y C 1.954 177.861 175.900 0.011 0.000 1.145 209 Y CA 1.354 59.443 58.100 -0.018 0.000 1.148 209 Y CB -0.493 37.960 38.460 -0.012 0.000 0.981 209 Y HN -0.049 nan 8.280 nan 0.000 0.507 210 N N -0.122 118.525 118.700 -0.088 0.000 2.069 210 N HA -0.230 4.489 4.740 -0.035 0.000 0.191 210 N C 1.894 177.355 175.510 -0.081 0.000 1.031 210 N CA 1.393 54.352 53.050 -0.152 0.000 0.852 210 N CB -0.312 38.044 38.487 -0.218 0.000 1.018 210 N HN 0.468 nan 8.380 nan 0.000 0.423 211 A N 1.217 123.998 122.820 -0.064 0.000 1.969 211 A HA -0.100 4.199 4.320 -0.035 0.000 0.218 211 A C 2.128 179.685 177.584 -0.045 0.000 1.169 211 A CA 0.987 53.001 52.037 -0.038 0.000 0.635 211 A CB -0.376 18.610 19.000 -0.024 0.000 0.810 211 A HN 0.335 nan 8.150 nan 0.000 0.445 212 M N -1.318 118.243 119.600 -0.065 0.000 2.334 212 M HA 0.040 4.500 4.480 -0.035 0.000 0.266 212 M C 1.463 177.698 176.300 -0.108 0.000 1.082 212 M CA 1.384 56.646 55.300 -0.064 0.000 1.141 212 M CB 0.195 32.777 32.600 -0.030 0.000 1.380 212 M HN 0.121 nan 8.290 nan 0.000 0.440 213 V N 0.105 119.904 119.914 -0.192 0.000 3.263 213 V HA 0.062 4.161 4.120 -0.035 0.000 0.248 213 V C 1.079 177.085 176.094 -0.146 0.000 1.145 213 V CA 0.752 62.911 62.300 -0.234 0.000 1.107 213 V CB 0.470 31.986 31.823 -0.511 0.000 0.797 213 V HN 0.641 nan 8.190 nan 0.000 0.467 214 S N 0.816 116.477 115.700 -0.065 0.000 2.572 214 S HA 0.167 4.616 4.470 -0.035 0.000 0.279 214 S C -1.406 173.166 174.600 -0.047 0.000 1.341 214 S CA -0.760 57.426 58.200 -0.023 0.000 1.043 214 S CB 0.824 64.058 63.200 0.056 0.000 0.887 214 S HN 0.122 nan 8.310 nan 0.000 0.516 215 P HA -0.072 nan 4.420 nan 0.000 0.216 215 P C 1.009 178.291 177.300 -0.029 0.000 1.150 215 P CA 1.150 64.218 63.100 -0.053 0.000 0.843 215 P CB -0.024 31.640 31.700 -0.060 0.000 0.787 216 L N -1.623 119.593 121.223 -0.012 0.000 2.591 216 L HA 0.093 4.412 4.340 -0.035 0.000 0.228 216 L C 0.243 177.111 176.870 -0.005 0.000 1.133 216 L CA 0.067 54.904 54.840 -0.004 0.000 0.880 216 L CB -0.552 41.512 42.059 0.009 0.000 1.033 216 L HN -0.096 nan 8.230 nan 0.000 0.450 217 K N 1.758 122.151 120.400 -0.012 0.000 3.257 217 K HA -0.205 4.094 4.320 -0.035 0.000 0.270 217 K C -0.300 176.296 176.600 -0.007 0.000 0.984 217 K CA 0.953 57.231 56.287 -0.016 0.000 0.739 217 K CB -1.700 30.790 32.500 -0.016 0.000 1.351 217 K HN 0.675 nan 8.250 nan 0.000 0.463 218 K N -1.282 119.117 120.400 -0.002 0.000 2.658 218 K HA 0.372 4.671 4.320 -0.035 0.000 0.293 218 K C -1.130 175.474 176.600 0.007 0.000 1.026 218 K CA -1.034 55.256 56.287 0.004 0.000 0.871 218 K CB 1.189 33.696 32.500 0.012 0.000 1.524 218 K HN -0.106 nan 8.250 nan 0.000 0.400 219 N N 0.770 119.475 118.700 0.009 0.000 2.492 219 N HA 0.320 5.039 4.740 -0.035 0.000 0.289 219 N C -0.080 175.449 175.510 0.032 0.000 1.133 219 N CA -0.451 52.607 53.050 0.013 0.000 0.961 219 N CB 1.904 40.398 38.487 0.011 0.000 1.186 219 N HN 0.516 nan 8.380 nan 0.000 0.493 220 V N -1.312 118.627 119.914 0.042 0.000 3.083 220 V HA 0.495 4.594 4.120 -0.035 0.000 0.306 220 V C 0.058 176.189 176.094 0.061 0.000 1.077 220 V CA -0.622 61.710 62.300 0.054 0.000 1.073 220 V CB 1.059 32.920 31.823 0.065 0.000 1.081 220 V HN 0.750 nan 8.190 nan 0.000 0.474 221 D N 0.663 121.101 120.400 0.063 0.000 2.533 221 D HA 0.379 4.998 4.640 -0.035 0.000 0.247 221 D C 0.910 177.257 176.300 0.077 0.000 1.056 221 D CA -0.399 53.643 54.000 0.070 0.000 1.054 221 D CB 1.381 42.221 40.800 0.066 0.000 1.400 221 D HN 0.688 nan 8.370 nan 0.000 0.533 222 I N -2.975 117.648 120.570 0.088 0.000 2.614 222 I HA -0.174 3.975 4.170 -0.035 0.000 0.258 222 I C 1.264 177.434 176.117 0.089 0.000 1.189 222 I CA 0.821 62.178 61.300 0.096 0.000 1.462 222 I CB -0.437 37.638 38.000 0.125 0.000 1.092 222 I HN 0.134 nan 8.210 nan 0.000 0.442 223 M N 1.366 121.017 119.600 0.084 0.000 2.156 223 M HA -0.076 4.383 4.480 -0.035 0.000 0.264 223 M C 2.144 178.486 176.300 0.070 0.000 1.067 223 M CA 1.579 56.923 55.300 0.073 0.000 1.131 223 M CB -1.241 31.402 32.600 0.071 0.000 1.368 223 M HN 0.345 nan 8.290 nan 0.000 0.416 224 E N -0.025 120.214 120.200 0.065 0.000 2.070 224 E HA -0.166 4.163 4.350 -0.035 0.000 0.197 224 E C 2.122 178.761 176.600 0.065 0.000 1.004 224 E CA 1.452 57.888 56.400 0.060 0.000 0.805 224 E CB -0.113 29.619 29.700 0.054 0.000 0.744 224 E HN 0.245 nan 8.360 nan 0.000 0.451 225 V N 0.453 120.408 119.914 0.070 0.000 2.379 225 V HA -0.150 3.949 4.120 -0.035 0.000 0.245 225 V C 2.288 178.429 176.094 0.078 0.000 1.044 225 V CA 1.870 64.214 62.300 0.072 0.000 1.036 225 V CB -0.816 31.052 31.823 0.075 0.000 0.664 225 V HN 0.409 nan 8.190 nan 0.000 0.453 226 G N 0.223 109.068 108.800 0.076 0.000 2.421 226 G HA2 -0.252 3.688 3.960 -0.035 0.000 0.216 226 G HA3 -0.252 3.688 3.960 -0.035 0.000 0.216 226 G C 1.440 176.397 174.900 0.094 0.000 1.171 226 G CA 0.824 45.966 45.100 0.071 0.000 0.775 226 G HN 0.492 nan 8.290 nan 0.000 0.543 227 N N 0.551 119.315 118.700 0.105 0.000 2.104 227 N HA -0.103 4.616 4.740 -0.035 0.000 0.190 227 N C 2.374 178.001 175.510 0.195 0.000 1.024 227 N CA 1.753 54.898 53.050 0.157 0.000 0.853 227 N CB -0.720 37.843 38.487 0.128 0.000 1.008 227 N HN 0.255 nan 8.380 nan 0.000 0.424 228 T N 1.029 115.665 114.554 0.136 0.000 2.737 228 T HA -0.037 4.292 4.350 -0.035 0.000 0.265 228 T C 2.213 177.031 174.700 0.197 0.000 1.038 228 T CA 0.861 63.047 62.100 0.144 0.000 1.144 228 T CB -0.396 68.520 68.868 0.079 0.000 0.866 228 T HN -0.030 nan 8.240 nan 0.000 0.434 229 V N 1.932 121.933 119.914 0.145 0.000 2.287 229 V HA -0.208 3.891 4.120 -0.035 0.000 0.248 229 V C 2.933 179.117 176.094 0.150 0.000 1.053 229 V CA 1.745 64.122 62.300 0.128 0.000 1.027 229 V CB -1.318 30.562 31.823 0.095 0.000 0.646 229 V HN 0.544 nan 8.190 nan 0.000 0.447 230 A N -0.260 122.669 122.820 0.183 0.000 1.883 230 A HA -0.289 4.010 4.320 -0.035 0.000 0.217 230 A C 2.127 179.939 177.584 0.380 0.000 1.186 230 A CA 2.254 54.438 52.037 0.244 0.000 0.624 230 A CB -0.814 18.331 19.000 0.242 0.000 0.822 230 A HN 0.552 nan 8.150 nan 0.000 0.444 231 F N 0.584 120.659 119.950 0.208 0.000 2.126 231 F HA -0.143 4.363 4.527 -0.036 0.000 0.299 231 F C 1.695 177.493 175.800 -0.004 0.000 1.096 231 F CA 1.772 59.767 58.000 -0.007 0.000 1.255 231 F CB -0.265 38.678 39.000 -0.095 0.000 0.997 231 F HN 0.129 nan 8.300 nan 0.000 0.479 232 L N -0.649 120.584 121.223 0.017 0.000 2.622 232 L HA -0.154 4.165 4.340 -0.035 0.000 0.233 232 L C 1.339 178.150 176.870 -0.098 0.000 1.156 232 L CA 0.142 54.929 54.840 -0.088 0.000 0.866 232 L CB -0.671 41.427 42.059 0.065 0.000 0.980 232 L HN 0.280 nan 8.230 nan 0.000 0.448 233 C N -1.108 118.159 119.300 -0.056 0.000 2.974 233 C HA 0.174 4.613 4.460 -0.035 0.000 0.282 233 C C 1.547 176.504 174.990 -0.055 0.000 1.292 233 C CA -0.565 58.431 59.018 -0.038 0.000 1.710 233 C CB -0.891 26.853 27.740 0.007 0.000 2.036 233 C HN 0.512 nan 8.230 nan 0.000 0.629 234 S N 0.162 115.780 115.700 -0.136 0.000 2.690 234 S HA 0.346 4.795 4.470 -0.035 0.000 0.291 234 S C 0.314 174.798 174.600 -0.194 0.000 1.138 234 S CA -0.200 57.940 58.200 -0.100 0.000 1.013 234 S CB 0.947 64.083 63.200 -0.106 0.000 1.053 234 S HN 0.210 nan 8.310 nan 0.000 0.539 235 D N 0.876 121.206 120.400 -0.115 0.000 2.263 235 D HA -0.034 4.585 4.640 -0.035 0.000 0.208 235 D C 1.605 177.810 176.300 -0.159 0.000 0.971 235 D CA 1.207 55.139 54.000 -0.113 0.000 0.867 235 D CB -0.353 40.413 40.800 -0.057 0.000 0.929 235 D HN 0.583 nan 8.370 nan 0.000 0.492 236 M N -0.134 119.323 119.600 -0.238 0.000 2.374 236 M HA -0.030 4.429 4.480 -0.035 0.000 0.264 236 M C 1.600 177.714 176.300 -0.311 0.000 1.067 236 M CA 0.873 56.038 55.300 -0.226 0.000 1.103 236 M CB 0.183 32.678 32.600 -0.175 0.000 1.402 236 M HN -0.066 nan 8.290 nan 0.000 0.444 237 A N -0.149 122.356 122.820 -0.525 0.000 2.460 237 A HA 0.114 4.413 4.320 -0.035 0.000 0.258 237 A C 1.673 179.131 177.584 -0.209 0.000 1.300 237 A CA 0.231 51.993 52.037 -0.459 0.000 0.913 237 A CB -0.830 17.705 19.000 -0.775 0.000 1.031 237 A HN 0.497 nan 8.150 nan 0.000 0.512 238 T N -3.638 110.824 114.554 -0.155 0.000 3.155 238 T HA 0.023 4.352 4.350 -0.035 0.000 0.264 238 T C 1.407 176.071 174.700 -0.060 0.000 1.160 238 T CA 1.172 63.215 62.100 -0.095 0.000 1.075 238 T CB -0.135 68.687 68.868 -0.077 0.000 0.921 238 T HN 0.352 nan 8.240 nan 0.000 0.533 239 G N 0.746 109.516 108.800 -0.049 0.000 3.042 239 G HA2 0.398 4.337 3.960 -0.035 0.000 0.212 239 G HA3 0.398 4.337 3.960 -0.035 0.000 0.212 239 G C 0.341 175.231 174.900 -0.016 0.000 1.166 239 G CA -0.444 44.642 45.100 -0.024 0.000 0.767 239 G HN 0.584 nan 8.290 nan 0.000 0.546 240 I N 0.898 121.454 120.570 -0.024 0.000 2.362 240 I HA 0.495 4.644 4.170 -0.035 0.000 0.289 240 I C -0.390 175.717 176.117 -0.015 0.000 0.994 240 I CA -0.386 60.910 61.300 -0.007 0.000 1.158 240 I CB 2.254 40.264 38.000 0.017 0.000 1.315 240 I HN -0.134 nan 8.210 nan 0.000 0.451 241 T N 3.135 117.682 114.554 -0.011 0.000 2.885 241 T HA 0.529 4.858 4.350 -0.035 0.000 0.322 241 T C 0.424 175.114 174.700 -0.017 0.000 1.387 241 T CA 0.339 62.433 62.100 -0.011 0.000 1.041 241 T CB 1.556 70.417 68.868 -0.012 0.000 1.287 241 T HN 0.993 nan 8.240 nan 0.000 0.491 242 G N 2.091 110.879 108.800 -0.018 0.000 2.166 242 G HA2 -0.195 3.744 3.960 -0.035 0.000 0.260 242 G HA3 -0.195 3.744 3.960 -0.035 0.000 0.260 242 G C -0.056 174.820 174.900 -0.041 0.000 0.986 242 G CA 0.921 45.999 45.100 -0.037 0.000 0.683 242 G HN 0.862 nan 8.290 nan 0.000 0.527 243 E N -0.371 119.810 120.200 -0.031 0.000 2.283 243 E HA 0.622 4.951 4.350 -0.035 0.000 0.271 243 E C -0.022 176.543 176.600 -0.058 0.000 1.031 243 E CA -0.613 55.768 56.400 -0.031 0.000 0.868 243 E CB 1.533 31.228 29.700 -0.009 0.000 1.094 243 E HN 0.318 nan 8.360 nan 0.000 0.401 244 V N 4.238 124.105 119.914 -0.079 0.000 2.409 244 V HA 0.347 4.446 4.120 -0.035 0.000 0.291 244 V C -0.656 175.320 176.094 -0.196 0.000 1.020 244 V CA -0.901 61.304 62.300 -0.158 0.000 0.848 244 V CB 1.623 33.319 31.823 -0.211 0.000 0.990 244 V HN 0.523 nan 8.190 nan 0.000 0.430 245 V N 4.798 124.600 119.914 -0.187 0.000 2.370 245 V HA 0.365 4.464 4.120 -0.035 0.000 0.279 245 V C -0.306 175.644 176.094 -0.240 0.000 1.029 245 V CA -0.753 61.463 62.300 -0.140 0.000 0.870 245 V CB 1.117 32.918 31.823 -0.037 0.000 0.984 245 V HN 0.889 nan 8.190 nan 0.000 0.451 246 H N 2.973 121.926 119.070 -0.195 0.000 2.742 246 H HA 0.414 4.949 4.556 -0.035 0.000 0.302 246 H C -0.170 175.106 175.328 -0.086 0.000 1.069 246 H CA -0.250 55.679 56.048 -0.197 0.000 1.446 246 H CB 1.066 30.533 29.762 -0.492 0.000 1.462 246 H HN 0.391 nan 8.280 nan 0.000 0.499 247 V N 4.315 124.270 119.914 0.068 0.000 2.235 247 V HA 0.135 4.234 4.120 -0.035 0.000 0.266 247 V C -0.260 175.897 176.094 0.107 0.000 1.055 247 V CA -0.435 61.911 62.300 0.076 0.000 0.844 247 V CB 0.329 32.185 31.823 0.055 0.000 1.097 247 V HN 0.956 nan 8.190 nan 0.000 0.453 248 D N 2.503 122.987 120.400 0.140 0.000 2.615 248 D HA 0.261 4.881 4.640 -0.035 0.000 0.274 248 D C 0.810 177.198 176.300 0.147 0.000 1.512 248 D CA 0.227 54.318 54.000 0.152 0.000 0.803 248 D CB 0.349 41.280 40.800 0.218 0.000 1.182 248 D HN 0.657 nan 8.370 nan 0.000 0.473 249 A N -0.005 122.886 122.820 0.117 0.000 2.887 249 A HA 0.114 4.413 4.320 -0.035 0.000 0.257 249 A C 1.840 179.481 177.584 0.095 0.000 1.372 249 A CA 1.517 53.606 52.037 0.086 0.000 0.879 249 A CB -2.063 16.973 19.000 0.060 0.000 1.082 249 A HN 1.662 nan 8.150 nan 0.000 0.703 250 G N -3.316 105.578 108.800 0.157 0.000 2.175 250 G HA2 -0.349 3.590 3.960 -0.035 0.000 0.244 250 G HA3 -0.349 3.590 3.960 -0.035 0.000 0.244 250 G C 0.830 175.739 174.900 0.015 0.000 0.982 250 G CA 1.398 46.557 45.100 0.099 0.000 0.641 250 G HN 1.941 nan 8.290 nan 0.000 0.527 251 Y N 2.103 122.396 120.300 -0.011 0.000 2.132 251 Y HA -0.346 4.184 4.550 -0.034 0.000 0.280 251 Y C 2.836 178.663 175.900 -0.121 0.000 1.193 251 Y CA 2.958 61.014 58.100 -0.072 0.000 1.157 251 Y CB -0.250 38.192 38.460 -0.031 0.000 0.966 251 Y HN 0.709 nan 8.280 nan 0.000 0.511 252 H N -0.936 118.094 119.070 -0.067 0.000 2.457 252 H HA -0.177 4.358 4.556 -0.035 0.000 0.297 252 H C 2.113 177.260 175.328 -0.302 0.000 1.092 252 H CA 1.575 57.471 56.048 -0.253 0.000 1.309 252 H CB -1.522 27.903 29.762 -0.561 0.000 1.382 252 H HN 0.582 nan 8.280 nan 0.000 0.535 253 C N 1.208 119.880 119.300 -1.046 0.000 2.696 253 C HA 0.534 4.973 4.460 -0.035 0.000 0.264 253 C C 1.220 175.955 174.990 -0.425 0.000 1.288 253 C CA -0.140 58.409 59.018 -0.781 0.000 1.717 253 C CB -0.956 26.300 27.740 -0.806 0.000 1.893 253 C HN 0.369 nan 8.230 nan 0.000 0.577 254 V N -1.061 118.605 119.914 -0.412 0.000 2.975 254 V HA 0.818 4.917 4.120 -0.035 0.000 0.318 254 V C -0.379 175.537 176.094 -0.297 0.000 1.077 254 V CA -0.209 61.905 62.300 -0.310 0.000 1.000 254 V CB 1.516 33.168 31.823 -0.285 0.000 1.066 254 V HN 0.297 nan 8.190 nan 0.000 0.452 255 S N 3.472 119.047 115.700 -0.207 0.000 2.677 255 S HA 0.778 5.227 4.470 -0.035 0.000 0.283 255 S C -0.787 173.748 174.600 -0.109 0.000 1.159 255 S CA -0.410 57.695 58.200 -0.158 0.000 1.001 255 S CB 0.054 63.183 63.200 -0.118 0.000 1.032 255 S HN 1.159 nan 8.310 nan 0.000 0.487 256 M N 2.179 121.732 119.600 -0.078 0.000 7.072 256 M HA 0.017 4.476 4.480 -0.035 0.000 0.157 256 M C -0.125 176.140 176.300 -0.057 0.000 0.658 256 M CA 0.688 55.968 55.300 -0.034 0.000 1.292 256 M CB -1.265 31.316 32.600 -0.031 0.000 0.577 256 M HN 1.111 nan 8.290 nan 0.000 0.191 257 G N 0.000 108.790 108.800 -0.016 0.000 5.446 257 G HA2 0.000 3.939 3.960 -0.035 0.000 0.244 257 G HA3 0.000 3.939 3.960 -0.035 0.000 0.244 257 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 257 G HN 0.000 nan 8.290 nan 0.000 0.925