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 1h4g_1_A DATA FIRST_RESID 2 DATA SEQUENCE IVTDNSIGNH DGYDYEFWKD SGGSGTMILN HGGTFSAQWN NVNNILFRKG DATA SEQUENCE KKFNETQTHQ QVGNMSINYG ANFQPNGNAY LCVYGWTVDP LVEYYIVDSW DATA SEQUENCE GNWRPPGATP KGTITVDGGT YDIYETLRVN QPSIKGIATF KQYWSVRRSK DATA SEQUENCE RTSGTISVSN HFRAWENLGM NMGKMYEVAL TVEGYQSSGS ANVYSNTLRI DATA SEQUENCE NGNPL 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.061 176.117 -0.093 0.000 1.063 2 I CA 0.000 61.256 61.300 -0.073 0.000 1.566 2 I CB 0.000 37.979 38.000 -0.036 0.000 1.214 3 V N 4.152 124.016 119.914 -0.083 0.000 2.443 3 V HA 0.597 4.724 4.120 0.011 0.000 0.293 3 V C 0.445 176.386 176.094 -0.256 0.000 1.021 3 V CA -0.141 62.062 62.300 -0.162 0.000 0.848 3 V CB 1.791 33.552 31.823 -0.103 0.000 0.998 3 V HN 0.894 nan 8.190 nan 0.000 0.424 4 T N -1.249 113.042 114.554 -0.437 0.000 3.170 4 T HA 0.350 4.706 4.350 0.011 0.000 0.288 4 T C -0.196 174.079 174.700 -0.709 0.000 0.992 4 T CA -0.126 61.727 62.100 -0.411 0.000 0.909 4 T CB 0.214 69.034 68.868 -0.081 0.000 1.133 4 T HN 0.524 nan 8.240 nan 0.000 0.530 5 D N 0.491 120.226 120.400 -1.110 0.000 2.615 5 D HA 0.347 4.994 4.640 0.011 0.000 0.267 5 D C -1.183 174.731 176.300 -0.644 0.000 1.236 5 D CA -0.605 52.972 54.000 -0.705 0.000 0.839 5 D CB 1.555 42.195 40.800 -0.265 0.000 1.380 5 D HN -0.071 nan 8.370 nan 0.000 0.433 6 N N 0.217 118.846 118.700 -0.118 0.000 2.359 6 N HA 0.252 4.998 4.740 0.011 0.000 0.261 6 N C -0.932 174.608 175.510 0.051 0.000 1.267 6 N CA 0.694 53.812 53.050 0.113 0.000 0.864 6 N CB 0.299 38.852 38.487 0.110 0.000 1.063 6 N HN 0.199 nan 8.380 nan 0.000 0.474 7 S N 1.185 116.970 115.700 0.142 0.000 2.542 7 S HA 0.558 5.035 4.470 0.011 0.000 0.276 7 S C -0.775 173.854 174.600 0.049 0.000 1.148 7 S CA -0.682 57.584 58.200 0.110 0.000 0.886 7 S CB 1.266 64.570 63.200 0.174 0.000 1.109 7 S HN 0.348 nan 8.310 nan 0.000 0.458 8 I N 1.646 122.147 120.570 -0.114 0.000 2.533 8 I HA 0.812 4.988 4.170 0.011 0.000 0.290 8 I C 0.413 176.237 176.117 -0.487 0.000 1.056 8 I CA -0.304 60.792 61.300 -0.341 0.000 1.057 8 I CB 2.211 40.116 38.000 -0.157 0.000 1.240 8 I HN 0.845 nan 8.210 nan 0.000 0.423 9 G N 4.319 112.571 108.800 -0.913 0.000 2.490 9 G HA2 0.228 4.194 3.960 0.011 0.000 0.308 9 G HA3 0.228 4.194 3.960 0.011 0.000 0.308 9 G C -2.179 172.535 174.900 -0.311 0.000 1.286 9 G CA -0.513 44.303 45.100 -0.474 0.000 0.825 9 G HN 0.483 nan 8.290 nan 0.000 0.479 10 N N -0.066 118.686 118.700 0.086 0.000 2.346 10 N HA 0.388 5.135 4.740 0.011 0.000 0.289 10 N C -1.760 173.968 175.510 0.363 0.000 1.027 10 N CA -0.405 52.759 53.050 0.190 0.000 0.864 10 N CB 1.752 40.275 38.487 0.060 0.000 1.370 10 N HN 0.619 nan 8.380 nan 0.000 0.481 11 H N 3.235 122.491 119.070 0.310 0.000 2.924 11 H HA 0.137 4.700 4.556 0.010 0.000 0.333 11 H C -0.880 174.570 175.328 0.203 0.000 0.979 11 H CA -0.043 56.136 56.048 0.219 0.000 1.326 11 H CB 0.779 30.623 29.762 0.137 0.000 1.600 11 H HN 0.706 nan 8.280 nan 0.000 0.520 12 D N 3.856 124.096 120.400 -0.266 0.000 2.708 12 D HA -0.176 4.471 4.640 0.011 0.000 0.236 12 D C 1.247 177.625 176.300 0.131 0.000 1.146 12 D CA 2.300 56.232 54.000 -0.115 0.000 0.662 12 D CB -1.261 39.429 40.800 -0.183 0.000 1.059 12 D HN 1.166 nan 8.370 nan 0.000 0.428 13 G N -1.634 107.231 108.800 0.109 0.000 2.225 13 G HA2 -0.359 3.608 3.960 0.011 0.000 0.254 13 G HA3 -0.359 3.608 3.960 0.011 0.000 0.254 13 G C 0.150 175.051 174.900 0.001 0.000 0.988 13 G CA 0.367 45.505 45.100 0.062 0.000 0.625 13 G HN 0.463 nan 8.290 nan 0.000 0.527 14 Y N 1.856 122.201 120.300 0.075 0.000 2.342 14 Y HA 0.490 5.046 4.550 0.011 0.000 0.334 14 Y C 0.272 176.233 175.900 0.102 0.000 1.067 14 Y CA -1.033 57.119 58.100 0.087 0.000 1.128 14 Y CB 1.111 39.655 38.460 0.139 0.000 1.200 14 Y HN 0.030 nan 8.280 nan 0.000 0.464 15 D N 3.684 124.138 120.400 0.091 0.000 2.338 15 D HA 0.036 4.682 4.640 0.011 0.000 0.255 15 D C -0.638 175.724 176.300 0.102 0.000 1.237 15 D CA 0.257 54.268 54.000 0.018 0.000 0.883 15 D CB 0.273 41.002 40.800 -0.120 0.000 1.087 15 D HN 0.475 nan 8.370 nan 0.000 0.485 16 Y N -0.110 120.235 120.300 0.075 0.000 2.496 16 Y HA 0.657 5.213 4.550 0.010 0.000 0.331 16 Y C -0.314 175.608 175.900 0.036 0.000 1.140 16 Y CA -1.187 56.937 58.100 0.039 0.000 1.166 16 Y CB 1.379 39.856 38.460 0.028 0.000 1.249 16 Y HN 0.229 nan 8.280 nan 0.000 0.479 17 E N 2.680 122.956 120.200 0.126 0.000 2.335 17 E HA 0.391 4.748 4.350 0.011 0.000 0.280 17 E C -2.456 174.297 176.600 0.255 0.000 0.918 17 E CA -0.849 55.617 56.400 0.111 0.000 0.765 17 E CB 1.836 31.566 29.700 0.051 0.000 1.218 17 E HN 0.644 nan 8.360 nan 0.000 0.425 18 F N 4.973 125.004 119.950 0.136 0.000 2.444 18 F HA 0.673 5.207 4.527 0.012 0.000 0.342 18 F C -1.767 174.073 175.800 0.066 0.000 1.121 18 F CA -0.703 57.328 58.000 0.052 0.000 0.997 18 F CB 0.978 40.034 39.000 0.093 0.000 1.130 18 F HN 0.530 nan 8.300 nan 0.000 0.454 19 W N 9.040 130.235 121.300 -0.175 0.000 3.097 19 W HA 0.550 5.216 4.660 0.010 0.000 0.335 19 W C -1.885 174.476 176.519 -0.263 0.000 1.114 19 W CA -0.866 56.434 57.345 -0.076 0.000 1.231 19 W CB 1.405 30.826 29.460 -0.066 0.000 1.388 19 W HN 0.638 nan 8.180 nan 0.000 0.485 20 K N 3.712 123.419 120.400 -1.155 0.000 2.512 20 K HA 0.592 4.919 4.320 0.011 0.000 0.263 20 K C -0.941 174.808 176.600 -1.417 0.000 0.966 20 K CA -0.868 54.680 56.287 -1.231 0.000 0.851 20 K CB 2.254 34.407 32.500 -0.577 0.000 1.395 20 K HN 0.381 nan 8.250 nan 0.000 0.440 21 D N 0.456 120.240 120.400 -1.027 0.000 2.506 21 D HA 0.175 4.821 4.640 0.011 0.000 0.272 21 D C -0.373 175.767 176.300 -0.267 0.000 1.214 21 D CA -0.532 53.181 54.000 -0.479 0.000 1.067 21 D CB 0.433 41.113 40.800 -0.199 0.000 1.117 21 D HN 0.457 nan 8.370 nan 0.000 0.578 22 S N -1.514 114.105 115.700 -0.135 0.000 2.579 22 S HA 0.559 5.036 4.470 0.011 0.000 0.275 22 S C 0.579 175.133 174.600 -0.075 0.000 1.345 22 S CA 0.270 58.418 58.200 -0.087 0.000 1.031 22 S CB 0.217 63.390 63.200 -0.045 0.000 0.892 22 S HN 1.004 nan 8.310 nan 0.000 0.529 23 G N 0.440 109.208 108.800 -0.053 0.000 2.697 23 G HA2 0.463 4.430 3.960 0.011 0.000 0.686 23 G HA3 0.463 4.430 3.960 0.011 0.000 0.686 23 G C 0.158 175.042 174.900 -0.026 0.000 1.179 23 G CA -0.484 44.593 45.100 -0.038 0.000 0.765 23 G HN 1.754 nan 8.290 nan 0.000 0.649 24 G N -0.294 108.504 108.800 -0.004 0.000 2.641 24 G HA2 0.380 4.347 3.960 0.011 0.000 0.254 24 G HA3 0.380 4.347 3.960 0.011 0.000 0.254 24 G C 0.472 175.404 174.900 0.053 0.000 1.315 24 G CA 1.155 46.270 45.100 0.026 0.000 0.907 24 G HN 2.715 nan 8.290 nan 0.000 0.572 25 S N -1.550 114.212 115.700 0.104 0.000 2.570 25 S HA 0.890 5.366 4.470 0.011 0.000 0.270 25 S C -0.106 174.651 174.600 0.262 0.000 1.149 25 S CA 0.770 59.063 58.200 0.156 0.000 0.837 25 S CB 1.493 64.767 63.200 0.123 0.000 1.124 25 S HN 2.559 nan 8.310 nan 0.000 0.465 26 G N 0.859 109.885 108.800 0.378 0.000 2.704 26 G HA2 0.647 4.614 3.960 0.011 0.000 0.293 26 G HA3 0.647 4.614 3.960 0.011 0.000 0.293 26 G C -1.574 173.717 174.900 0.651 0.000 1.421 26 G CA -0.469 44.967 45.100 0.560 0.000 0.870 26 G HN 0.744 nan 8.290 nan 0.000 0.492 27 T N 1.239 116.151 114.554 0.598 0.000 2.928 27 T HA 0.572 4.929 4.350 0.011 0.000 0.296 27 T C -0.536 174.403 174.700 0.398 0.000 1.000 27 T CA -0.356 62.002 62.100 0.430 0.000 0.989 27 T CB 1.486 70.480 68.868 0.210 0.000 1.005 27 T HN 0.560 nan 8.240 nan 0.000 0.442 28 M N 4.908 124.763 119.600 0.425 0.000 2.253 28 M HA 0.564 5.050 4.480 0.011 0.000 0.314 28 M C -1.649 174.724 176.300 0.122 0.000 1.019 28 M CA -0.936 54.538 55.300 0.289 0.000 0.932 28 M CB 0.763 33.680 32.600 0.529 0.000 1.606 28 M HN 0.390 nan 8.290 nan 0.000 0.430 29 I N 6.582 127.202 120.570 0.083 0.000 2.339 29 I HA 0.311 4.487 4.170 0.011 0.000 0.290 29 I C -0.530 175.571 176.117 -0.027 0.000 0.994 29 I CA -0.594 60.711 61.300 0.007 0.000 1.191 29 I CB 1.126 39.141 38.000 0.024 0.000 1.343 29 I HN 0.746 nan 8.210 nan 0.000 0.458 30 L N 7.212 128.312 121.223 -0.206 0.000 2.315 30 L HA 0.308 4.655 4.340 0.011 0.000 0.283 30 L C 0.363 177.089 176.870 -0.239 0.000 1.089 30 L CA -0.021 54.586 54.840 -0.389 0.000 0.833 30 L CB -0.010 41.439 42.059 -1.016 0.000 1.170 30 L HN 0.626 nan 8.230 nan 0.000 0.442 31 N N -0.107 118.594 118.700 0.002 0.000 2.671 31 N HA 0.331 5.077 4.740 0.011 0.000 0.303 31 N C -0.622 174.993 175.510 0.175 0.000 1.277 31 N CA -0.948 52.171 53.050 0.115 0.000 0.933 31 N CB 0.681 39.207 38.487 0.065 0.000 1.190 31 N HN 0.604 nan 8.380 nan 0.000 0.600 32 H N -0.938 118.226 119.070 0.158 0.000 2.871 32 H HA 0.345 4.907 4.556 0.010 0.000 0.355 32 H C 1.173 176.545 175.328 0.074 0.000 1.092 32 H CA 0.075 56.195 56.048 0.119 0.000 1.420 32 H CB -0.086 29.719 29.762 0.072 0.000 1.400 32 H HN 0.732 nan 8.280 nan 0.000 0.604 33 G N 1.889 110.719 108.800 0.050 0.000 2.611 33 G HA2 -0.365 3.601 3.960 0.011 0.000 0.301 33 G HA3 -0.365 3.601 3.960 0.011 0.000 0.301 33 G C 1.185 175.841 174.900 -0.406 0.000 1.233 33 G CA 0.478 45.556 45.100 -0.037 0.000 0.993 33 G HN 1.413 nan 8.290 nan 0.000 0.553 34 G N 0.461 108.730 108.800 -0.885 0.000 2.985 34 G HA2 0.457 4.423 3.960 0.011 0.000 0.209 34 G HA3 0.457 4.423 3.960 0.011 0.000 0.209 34 G C 0.926 175.625 174.900 -0.336 0.000 1.165 34 G CA 1.810 46.210 45.100 -1.167 0.000 0.776 34 G HN 1.680 nan 8.290 nan 0.000 0.541 35 T N -0.858 113.514 114.554 -0.304 0.000 2.899 35 T HA 0.688 5.045 4.350 0.011 0.000 0.284 35 T C -0.419 174.311 174.700 0.051 0.000 1.004 35 T CA -0.742 61.231 62.100 -0.211 0.000 1.043 35 T CB 1.550 70.200 68.868 -0.364 0.000 1.013 35 T HN 0.642 nan 8.240 nan 0.000 0.518 36 F N -1.481 118.414 119.950 -0.091 0.000 2.770 36 F HA 0.676 5.212 4.527 0.014 0.000 0.313 36 F C -0.880 174.900 175.800 -0.034 0.000 1.154 36 F CA -1.079 56.885 58.000 -0.060 0.000 0.923 36 F CB 0.785 39.761 39.000 -0.039 0.000 1.301 36 F HN 0.849 nan 8.300 nan 0.000 0.449 37 S N 1.316 117.104 115.700 0.146 0.000 2.607 37 S HA 1.000 5.477 4.470 0.011 0.000 0.303 37 S C -0.945 173.712 174.600 0.095 0.000 1.086 37 S CA -0.238 57.990 58.200 0.048 0.000 0.995 37 S CB 1.746 64.962 63.200 0.027 0.000 1.084 37 S HN 1.842 nan 8.310 nan 0.000 0.507 38 A N 0.883 123.680 122.820 -0.039 0.000 2.515 38 A HA 0.813 5.140 4.320 0.011 0.000 0.298 38 A C -1.039 176.485 177.584 -0.100 0.000 1.059 38 A CA -0.687 51.141 52.037 -0.347 0.000 0.698 38 A CB 1.891 20.352 19.000 -0.898 0.000 1.289 38 A HN 0.899 nan 8.150 nan 0.000 0.404 39 Q N 0.526 120.321 119.800 -0.009 0.000 2.345 39 Q HA 0.649 4.995 4.340 0.011 0.000 0.275 39 Q C -1.985 174.260 176.000 0.408 0.000 1.063 39 Q CA -0.602 55.268 55.803 0.111 0.000 0.819 39 Q CB 2.041 30.798 28.738 0.031 0.000 1.356 39 Q HN 0.953 nan 8.270 nan 0.000 0.418 40 W N 2.162 123.540 121.300 0.130 0.000 3.107 40 W HA 0.722 5.387 4.660 0.008 0.000 0.331 40 W C -1.641 174.930 176.519 0.086 0.000 1.204 40 W CA -0.667 56.786 57.345 0.180 0.000 1.184 40 W CB 1.260 30.873 29.460 0.256 0.000 1.421 40 W HN 0.375 nan 8.180 nan 0.000 0.544 41 N N 2.455 121.283 118.700 0.213 0.000 2.455 41 N HA 0.110 4.856 4.740 0.011 0.000 0.285 41 N C -0.725 174.843 175.510 0.097 0.000 1.080 41 N CA -0.676 52.409 53.050 0.058 0.000 0.932 41 N CB 1.646 40.145 38.487 0.020 0.000 1.610 41 N HN 0.848 nan 8.380 nan 0.000 0.493 42 N N 0.266 119.007 118.700 0.068 0.000 2.735 42 N HA -0.194 4.552 4.740 0.011 0.000 0.248 42 N C -0.505 175.024 175.510 0.032 0.000 1.083 42 N CA 0.914 53.984 53.050 0.034 0.000 0.703 42 N CB -1.245 37.248 38.487 0.010 0.000 1.005 42 N HN 0.384 nan 8.380 nan 0.000 0.550 43 V N -2.987 116.975 119.914 0.081 0.000 3.214 43 V HA 0.428 4.555 4.120 0.011 0.000 0.306 43 V C 1.536 177.574 176.094 -0.094 0.000 1.078 43 V CA 0.253 62.556 62.300 0.006 0.000 1.077 43 V CB 1.407 33.242 31.823 0.020 0.000 1.121 43 V HN 0.339 nan 8.190 nan 0.000 0.468 44 N N 1.311 119.930 118.700 -0.136 0.000 2.244 44 N HA 0.070 4.816 4.740 0.011 0.000 0.189 44 N C 0.439 175.831 175.510 -0.197 0.000 1.047 44 N CA 1.103 54.024 53.050 -0.216 0.000 0.870 44 N CB 0.101 38.510 38.487 -0.130 0.000 1.041 44 N HN 0.955 nan 8.380 nan 0.000 0.448 45 N N -0.500 118.154 118.700 -0.076 0.000 2.336 45 N HA 0.380 5.127 4.740 0.011 0.000 0.290 45 N C -2.032 173.385 175.510 -0.156 0.000 1.058 45 N CA -0.454 52.627 53.050 0.052 0.000 0.865 45 N CB 1.598 40.283 38.487 0.330 0.000 1.581 45 N HN 0.145 nan 8.380 nan 0.000 0.480 46 I N 2.985 123.419 120.570 -0.227 0.000 2.686 46 I HA 0.502 4.679 4.170 0.011 0.000 0.295 46 I C -1.884 173.941 176.117 -0.487 0.000 1.114 46 I CA -0.700 60.296 61.300 -0.507 0.000 1.038 46 I CB 1.743 39.322 38.000 -0.703 0.000 1.238 46 I HN 0.413 nan 8.210 nan 0.000 0.420 47 L N 6.927 127.817 121.223 -0.555 0.000 2.408 47 L HA 0.576 4.923 4.340 0.011 0.000 0.268 47 L C -1.395 175.073 176.870 -0.670 0.000 0.986 47 L CA -0.088 54.482 54.840 -0.451 0.000 0.820 47 L CB 1.925 43.838 42.059 -0.243 0.000 1.303 47 L HN 0.329 nan 8.230 nan 0.000 0.411 48 F N 2.312 122.130 119.950 -0.219 0.000 2.520 48 F HA 0.847 5.381 4.527 0.011 0.000 0.322 48 F C 0.080 175.720 175.800 -0.266 0.000 1.103 48 F CA -0.693 57.169 58.000 -0.229 0.000 0.926 48 F CB 1.809 40.746 39.000 -0.105 0.000 1.154 48 F HN 0.417 nan 8.300 nan 0.000 0.453 49 R N 1.216 121.577 120.500 -0.232 0.000 2.692 49 R HA 0.682 5.029 4.340 0.011 0.000 0.269 49 R C -2.091 174.104 176.300 -0.176 0.000 1.030 49 R CA -1.215 54.791 56.100 -0.157 0.000 0.882 49 R CB 2.315 32.627 30.300 0.020 0.000 1.250 49 R HN 0.643 nan 8.270 nan 0.000 0.465 50 K N 0.448 120.884 120.400 0.060 0.000 2.535 50 K HA 0.594 4.920 4.320 0.011 0.000 0.250 50 K C -1.058 175.757 176.600 0.359 0.000 0.948 50 K CA -0.418 56.006 56.287 0.229 0.000 0.796 50 K CB 2.374 35.039 32.500 0.276 0.000 1.216 50 K HN 0.910 nan 8.250 nan 0.000 0.432 51 G N 1.809 110.818 108.800 0.349 0.000 2.619 51 G HA2 0.258 4.224 3.960 0.011 0.000 0.146 51 G HA3 0.258 4.224 3.960 0.011 0.000 0.146 51 G C -1.797 173.102 174.900 -0.002 0.000 1.192 51 G CA -0.367 44.893 45.100 0.267 0.000 1.063 51 G HN 0.294 nan 8.290 nan 0.000 0.538 52 K N 0.928 121.248 120.400 -0.133 0.000 2.397 52 K HA 0.623 4.950 4.320 0.011 0.000 0.253 52 K C -0.861 175.403 176.600 -0.561 0.000 0.932 52 K CA -0.544 55.487 56.287 -0.426 0.000 0.795 52 K CB 1.572 33.709 32.500 -0.605 0.000 1.159 52 K HN 0.348 nan 8.250 nan 0.000 0.424 53 K N 3.399 123.471 120.400 -0.547 0.000 2.130 53 K HA 0.438 4.765 4.320 0.011 0.000 0.268 53 K C -0.798 175.411 176.600 -0.651 0.000 0.983 53 K CA -0.590 55.366 56.287 -0.551 0.000 0.893 53 K CB 0.768 32.991 32.500 -0.462 0.000 1.066 53 K HN 0.375 nan 8.250 nan 0.000 0.450 54 F N 0.817 120.622 119.950 -0.241 0.000 2.575 54 F HA 0.185 4.718 4.527 0.009 0.000 0.330 54 F C 1.329 177.036 175.800 -0.156 0.000 1.056 54 F CA -1.017 56.899 58.000 -0.140 0.000 0.964 54 F CB 0.808 39.776 39.000 -0.054 0.000 1.258 54 F HN 0.522 nan 8.300 nan 0.000 0.484 55 N N 0.279 119.059 118.700 0.134 0.000 2.322 55 N HA -0.021 4.726 4.740 0.011 0.000 0.216 55 N C -0.381 175.166 175.510 0.062 0.000 1.144 55 N CA 0.202 53.281 53.050 0.048 0.000 0.830 55 N CB -0.623 37.882 38.487 0.029 0.000 1.034 55 N HN 0.796 nan 8.380 nan 0.000 0.484 56 E N -2.023 118.234 120.200 0.095 0.000 2.868 56 E HA -0.205 4.152 4.350 0.011 0.000 0.278 56 E C -0.285 176.336 176.600 0.035 0.000 1.009 56 E CA 1.150 57.599 56.400 0.080 0.000 0.856 56 E CB -2.145 27.610 29.700 0.092 0.000 1.428 56 E HN 0.757 nan 8.360 nan 0.000 0.423 57 T N -3.792 110.774 114.554 0.021 0.000 3.003 57 T HA 0.167 4.524 4.350 0.011 0.000 0.261 57 T C 0.474 175.160 174.700 -0.024 0.000 1.003 57 T CA -0.192 61.908 62.100 -0.000 0.000 0.917 57 T CB 0.523 69.394 68.868 0.005 0.000 1.084 57 T HN 0.106 nan 8.240 nan 0.000 0.522 58 Q N 2.171 121.941 119.800 -0.050 0.000 2.375 58 Q HA 0.502 4.849 4.340 0.011 0.000 0.271 58 Q C -0.443 175.483 176.000 -0.123 0.000 1.074 58 Q CA -0.861 54.890 55.803 -0.086 0.000 0.808 58 Q CB 2.339 31.014 28.738 -0.106 0.000 1.327 58 Q HN 0.476 nan 8.270 nan 0.000 0.441 59 T N -2.284 112.193 114.554 -0.128 0.000 2.766 59 T HA -0.013 4.344 4.350 0.011 0.000 0.295 59 T C 1.093 175.679 174.700 -0.191 0.000 1.024 59 T CA 0.272 62.273 62.100 -0.165 0.000 1.018 59 T CB 0.393 69.139 68.868 -0.203 0.000 1.002 59 T HN 0.862 nan 8.240 nan 0.000 0.532 60 H N 0.225 119.199 119.070 -0.160 0.000 2.387 60 H HA -0.071 4.492 4.556 0.012 0.000 0.299 60 H C 1.998 177.296 175.328 -0.050 0.000 1.090 60 H CA 1.774 57.756 56.048 -0.111 0.000 1.332 60 H CB -0.616 29.116 29.762 -0.050 0.000 1.386 60 H HN 0.610 nan 8.280 nan 0.000 0.516 61 Q N 0.599 120.057 119.800 -0.570 0.000 2.084 61 Q HA -0.135 4.212 4.340 0.011 0.000 0.202 61 Q C 2.445 178.363 176.000 -0.136 0.000 0.978 61 Q CA 1.998 57.626 55.803 -0.293 0.000 0.844 61 Q CB -0.097 28.448 28.738 -0.322 0.000 0.898 61 Q HN 0.694 nan 8.270 nan 0.000 0.426 62 Q N -0.545 119.168 119.800 -0.145 0.000 2.119 62 Q HA -0.089 4.258 4.340 0.011 0.000 0.201 62 Q C 2.115 178.074 176.000 -0.068 0.000 0.972 62 Q CA 1.202 56.950 55.803 -0.091 0.000 0.847 62 Q CB 0.050 28.733 28.738 -0.091 0.000 0.903 62 Q HN 0.222 nan 8.270 nan 0.000 0.433 63 V N -0.062 119.794 119.914 -0.096 0.000 2.343 63 V HA -0.133 3.994 4.120 0.011 0.000 0.247 63 V C 1.160 177.254 176.094 0.000 0.000 1.051 63 V CA 1.665 63.919 62.300 -0.076 0.000 1.036 63 V CB -0.844 30.844 31.823 -0.225 0.000 0.654 63 V HN 0.653 nan 8.190 nan 0.000 0.451 64 G N -0.490 108.318 108.800 0.013 0.000 2.422 64 G HA2 -0.163 3.804 3.960 0.011 0.000 0.607 64 G HA3 -0.163 3.804 3.960 0.011 0.000 0.607 64 G C -0.587 174.353 174.900 0.067 0.000 1.270 64 G CA -0.188 44.933 45.100 0.036 0.000 0.992 64 G HN 0.523 nan 8.290 nan 0.000 0.499 65 N N -0.103 118.627 118.700 0.049 0.000 2.468 65 N HA 0.482 5.229 4.740 0.011 0.000 0.265 65 N C 0.301 175.835 175.510 0.039 0.000 1.199 65 N CA 0.590 53.661 53.050 0.035 0.000 0.928 65 N CB 0.105 38.601 38.487 0.016 0.000 1.059 65 N HN 0.547 nan 8.380 nan 0.000 0.467 66 M N 1.975 121.582 119.600 0.011 0.000 2.311 66 M HA 0.311 4.797 4.480 0.011 0.000 0.325 66 M C -0.697 175.586 176.300 -0.029 0.000 1.061 66 M CA -0.574 54.738 55.300 0.021 0.000 0.957 66 M CB 1.798 34.424 32.600 0.044 0.000 1.646 66 M HN 0.460 nan 8.290 nan 0.000 0.434 67 S N 3.775 119.487 115.700 0.020 0.000 2.548 67 S HA 0.740 5.217 4.470 0.011 0.000 0.276 67 S C -1.401 173.242 174.600 0.072 0.000 1.129 67 S CA -0.644 57.569 58.200 0.022 0.000 0.931 67 S CB 1.112 64.326 63.200 0.023 0.000 1.068 67 S HN 0.661 nan 8.310 nan 0.000 0.480 68 I N 4.181 124.804 120.570 0.089 0.000 2.436 68 I HA 0.397 4.574 4.170 0.011 0.000 0.289 68 I C -0.260 175.971 176.117 0.189 0.000 1.010 68 I CA -0.575 60.812 61.300 0.144 0.000 1.098 68 I CB 1.958 40.042 38.000 0.139 0.000 1.266 68 I HN 0.617 nan 8.210 nan 0.000 0.434 69 N N 6.374 125.177 118.700 0.171 0.000 2.419 69 N HA 0.518 5.264 4.740 0.011 0.000 0.277 69 N C -1.452 174.155 175.510 0.161 0.000 1.006 69 N CA -0.546 52.587 53.050 0.137 0.000 0.923 69 N CB 1.414 39.948 38.487 0.079 0.000 1.140 69 N HN 0.456 nan 8.380 nan 0.000 0.488 70 Y N -0.515 119.773 120.300 -0.020 0.000 2.644 70 Y HA 0.838 5.401 4.550 0.022 0.000 0.338 70 Y C -0.758 175.047 175.900 -0.158 0.000 1.119 70 Y CA -1.248 56.794 58.100 -0.097 0.000 1.060 70 Y CB 1.254 39.661 38.460 -0.088 0.000 1.294 70 Y HN 0.403 nan 8.280 nan 0.000 0.472 71 G N 0.255 108.803 108.800 -0.420 0.000 2.766 71 G HA2 0.761 4.727 3.960 0.011 0.000 0.297 71 G HA3 0.761 4.727 3.960 0.011 0.000 0.297 71 G C -2.170 172.123 174.900 -1.012 0.000 1.431 71 G CA -0.405 44.273 45.100 -0.703 0.000 1.042 71 G HN 1.321 nan 8.290 nan 0.000 0.542 72 A N 1.562 124.128 122.820 -0.422 0.000 2.520 72 A HA 0.743 5.070 4.320 0.011 0.000 0.298 72 A C -0.961 176.751 177.584 0.214 0.000 1.051 72 A CA -0.848 51.086 52.037 -0.172 0.000 0.690 72 A CB 2.017 21.008 19.000 -0.014 0.000 1.281 72 A HN 0.685 nan 8.150 nan 0.000 0.402 73 N N 1.425 120.314 118.700 0.316 0.000 2.469 73 N HA 0.352 5.099 4.740 0.011 0.000 0.239 73 N C -1.662 174.013 175.510 0.275 0.000 1.053 73 N CA -0.251 52.968 53.050 0.282 0.000 0.937 73 N CB 0.049 38.669 38.487 0.222 0.000 1.163 73 N HN 0.450 nan 8.380 nan 0.000 0.509 74 F N 2.967 122.979 119.950 0.104 0.000 2.385 74 F HA 0.372 4.905 4.527 0.009 0.000 0.360 74 F C -0.205 175.653 175.800 0.096 0.000 1.122 74 F CA -0.596 57.477 58.000 0.121 0.000 1.090 74 F CB 0.952 40.033 39.000 0.136 0.000 1.150 74 F HN 0.416 nan 8.300 nan 0.000 0.472 75 Q N 8.301 127.968 119.800 -0.221 0.000 2.943 75 Q HA 0.264 4.611 4.340 0.011 0.000 0.327 75 Q C -2.503 173.270 176.000 -0.378 0.000 0.937 75 Q CA -1.992 53.647 55.803 -0.274 0.000 0.914 75 Q CB 1.181 29.827 28.738 -0.154 0.000 1.339 75 Q HN 0.414 nan 8.270 nan 0.000 0.417 76 P HA 0.049 nan 4.420 nan 0.000 0.275 76 P C -0.544 176.648 177.300 -0.181 0.000 1.228 76 P CA -0.295 62.647 63.100 -0.263 0.000 0.786 76 P CB 0.871 32.451 31.700 -0.200 0.000 0.927 77 N N 1.020 119.638 118.700 -0.138 0.000 2.898 77 N HA 0.445 5.192 4.740 0.011 0.000 0.245 77 N C 0.174 175.691 175.510 0.011 0.000 1.185 77 N CA 0.079 53.079 53.050 -0.084 0.000 0.879 77 N CB -0.218 38.188 38.487 -0.136 0.000 1.157 77 N HN 0.792 nan 8.380 nan 0.000 0.503 78 G N 1.716 110.558 108.800 0.070 0.000 2.295 78 G HA2 -0.169 3.798 3.960 0.011 0.000 0.195 78 G HA3 -0.169 3.798 3.960 0.011 0.000 0.195 78 G C -1.199 173.829 174.900 0.213 0.000 1.269 78 G CA -0.919 44.258 45.100 0.129 0.000 1.170 78 G HN 0.544 nan 8.290 nan 0.000 0.511 79 N N 1.702 120.542 118.700 0.234 0.000 2.430 79 N HA 0.689 5.436 4.740 0.011 0.000 0.265 79 N C 0.011 175.670 175.510 0.248 0.000 1.100 79 N CA 0.935 54.150 53.050 0.274 0.000 0.961 79 N CB 0.891 39.517 38.487 0.231 0.000 1.075 79 N HN 1.670 nan 8.380 nan 0.000 0.478 80 A N 2.908 125.891 122.820 0.272 0.000 2.597 80 A HA 0.581 4.907 4.320 0.011 0.000 0.292 80 A C -2.080 175.791 177.584 0.479 0.000 1.057 80 A CA -0.625 51.556 52.037 0.239 0.000 0.674 80 A CB 0.813 20.125 19.000 0.520 0.000 1.278 80 A HN 0.467 nan 8.150 nan 0.000 0.416 81 Y N -0.476 120.122 120.300 0.496 0.000 2.499 81 Y HA 0.723 5.279 4.550 0.010 0.000 0.347 81 Y C -0.459 175.474 175.900 0.054 0.000 0.987 81 Y CA -1.537 56.781 58.100 0.364 0.000 1.044 81 Y CB 1.949 40.588 38.460 0.299 0.000 1.245 81 Y HN 0.636 nan 8.280 nan 0.000 0.461 82 L N 4.791 125.936 121.223 -0.130 0.000 2.319 82 L HA 0.852 5.199 4.340 0.011 0.000 0.281 82 L C -0.618 176.197 176.870 -0.091 0.000 1.005 82 L CA -0.585 54.016 54.840 -0.398 0.000 0.828 82 L CB 0.369 41.843 42.059 -0.976 0.000 1.227 82 L HN 0.894 nan 8.230 nan 0.000 0.415 83 C N 2.079 121.359 119.300 -0.035 0.000 3.321 83 C HA 0.779 5.246 4.460 0.011 0.000 0.329 83 C C -0.634 174.357 174.990 0.002 0.000 1.394 83 C CA -1.061 57.990 59.018 0.054 0.000 1.291 83 C CB 1.026 28.933 27.740 0.279 0.000 1.606 83 C HN 0.539 nan 8.230 nan 0.000 0.463 84 V N 1.798 121.734 119.914 0.037 0.000 2.481 84 V HA 0.612 4.739 4.120 0.011 0.000 0.286 84 V C -0.574 175.617 176.094 0.163 0.000 1.042 84 V CA 0.053 62.405 62.300 0.087 0.000 0.928 84 V CB 1.214 33.070 31.823 0.055 0.000 0.986 84 V HN 0.940 nan 8.190 nan 0.000 0.462 85 Y N 3.001 123.238 120.300 -0.106 0.000 2.588 85 Y HA 0.865 5.421 4.550 0.009 0.000 0.343 85 Y C 0.051 175.560 175.900 -0.652 0.000 1.065 85 Y CA 0.159 57.967 58.100 -0.486 0.000 1.038 85 Y CB 2.277 40.469 38.460 -0.447 0.000 1.297 85 Y HN 0.840 nan 8.280 nan 0.000 0.467 86 G N 1.188 108.813 108.800 -1.957 0.000 2.348 86 G HA2 0.366 4.333 3.960 0.011 0.000 0.296 86 G HA3 0.366 4.333 3.960 0.011 0.000 0.296 86 G C -2.547 171.405 174.900 -1.580 0.000 1.258 86 G CA -0.869 43.448 45.100 -1.304 0.000 0.868 86 G HN 0.626 nan 8.290 nan 0.000 0.488 87 W N -0.458 120.546 121.300 -0.493 0.000 3.083 87 W HA 0.674 5.341 4.660 0.013 0.000 0.333 87 W C 0.232 176.766 176.519 0.025 0.000 1.217 87 W CA -0.070 57.091 57.345 -0.307 0.000 1.170 87 W CB 2.010 31.220 29.460 -0.417 0.000 1.437 87 W HN 0.793 nan 8.180 nan 0.000 0.557 88 T N -1.197 113.469 114.554 0.187 0.000 2.940 88 T HA 0.849 5.205 4.350 0.011 0.000 0.288 88 T C -0.798 173.935 174.700 0.055 0.000 1.045 88 T CA -0.824 61.341 62.100 0.109 0.000 1.018 88 T CB 1.373 70.247 68.868 0.009 0.000 1.151 88 T HN 0.866 nan 8.240 nan 0.000 0.529 89 V N -1.521 118.410 119.914 0.028 0.000 2.823 89 V HA 0.733 4.860 4.120 0.011 0.000 0.312 89 V C -0.446 175.642 176.094 -0.010 0.000 1.072 89 V CA -0.813 61.475 62.300 -0.020 0.000 0.937 89 V CB 1.044 32.849 31.823 -0.030 0.000 1.013 89 V HN 1.142 nan 8.190 nan 0.000 0.430 90 D N 1.973 122.362 120.400 -0.017 0.000 2.746 90 D HA -0.100 4.547 4.640 0.011 0.000 0.241 90 D C -2.132 174.168 176.300 0.001 0.000 1.140 90 D CA 0.933 54.929 54.000 -0.007 0.000 0.707 90 D CB -0.334 40.461 40.800 -0.009 0.000 1.034 90 D HN 0.811 nan 8.370 nan 0.000 0.423 91 P HA 0.306 nan 4.420 nan 0.000 0.282 91 P C -0.258 177.036 177.300 -0.010 0.000 1.259 91 P CA -0.963 62.142 63.100 0.007 0.000 0.826 91 P CB 0.987 32.704 31.700 0.028 0.000 1.064 92 L N 2.857 124.076 121.223 -0.007 0.000 2.385 92 L HA 0.236 4.582 4.340 0.011 0.000 0.281 92 L C -0.791 176.079 176.870 0.000 0.000 1.106 92 L CA 0.207 55.040 54.840 -0.013 0.000 0.856 92 L CB -0.198 41.843 42.059 -0.030 0.000 1.186 92 L HN 0.061 nan 8.230 nan 0.000 0.453 93 V N 5.226 125.099 119.914 -0.067 0.000 2.686 93 V HA 0.420 4.547 4.120 0.011 0.000 0.306 93 V C -0.342 175.440 176.094 -0.519 0.000 1.065 93 V CA -0.827 61.285 62.300 -0.313 0.000 0.894 93 V CB 1.883 33.380 31.823 -0.544 0.000 1.004 93 V HN 0.728 nan 8.190 nan 0.000 0.424 94 E N 3.503 123.165 120.200 -0.896 0.000 2.191 94 E HA 0.605 4.961 4.350 0.011 0.000 0.278 94 E C -1.782 174.167 176.600 -1.085 0.000 0.972 94 E CA -0.471 54.947 56.400 -1.638 0.000 0.804 94 E CB 1.735 30.357 29.700 -1.797 0.000 1.110 94 E HN 0.691 nan 8.360 nan 0.000 0.394 95 Y N 1.505 121.101 120.300 -1.173 0.000 2.581 95 Y HA 0.613 5.169 4.550 0.009 0.000 0.345 95 Y C -1.959 173.482 175.900 -0.764 0.000 1.036 95 Y CA -1.187 56.455 58.100 -0.762 0.000 1.042 95 Y CB 0.994 39.288 38.460 -0.277 0.000 1.289 95 Y HN 0.350 nan 8.280 nan 0.000 0.471 96 Y N 1.882 122.083 120.300 -0.165 0.000 2.457 96 Y HA 0.657 5.212 4.550 0.009 0.000 0.343 96 Y C -1.010 175.038 175.900 0.246 0.000 0.994 96 Y CA -1.168 56.899 58.100 -0.054 0.000 1.031 96 Y CB 2.407 40.606 38.460 -0.436 0.000 1.246 96 Y HN 0.600 nan 8.280 nan 0.000 0.449 97 I N 4.082 124.862 120.570 0.350 0.000 2.437 97 I HA 0.347 4.524 4.170 0.011 0.000 0.279 97 I C -1.099 175.150 176.117 0.222 0.000 1.028 97 I CA -0.718 60.671 61.300 0.148 0.000 1.142 97 I CB 1.090 38.928 38.000 -0.271 0.000 1.266 97 I HN 0.250 nan 8.210 nan 0.000 0.461 98 V N 5.674 125.793 119.914 0.341 0.000 2.364 98 V HA 0.191 4.317 4.120 0.011 0.000 0.272 98 V C 0.253 176.590 176.094 0.405 0.000 1.036 98 V CA -0.126 62.370 62.300 0.326 0.000 0.880 98 V CB 1.364 33.338 31.823 0.252 0.000 0.991 98 V HN 0.626 nan 8.190 nan 0.000 0.460 99 D N 1.764 122.346 120.400 0.302 0.000 2.338 99 D HA 0.152 4.799 4.640 0.011 0.000 0.208 99 D C 0.845 177.271 176.300 0.211 0.000 0.997 99 D CA 0.839 55.013 54.000 0.289 0.000 0.880 99 D CB 0.865 41.828 40.800 0.272 0.000 0.980 99 D HN 0.542 nan 8.370 nan 0.000 0.509 100 S N -1.388 114.414 115.700 0.170 0.000 2.607 100 S HA 0.668 5.145 4.470 0.011 0.000 0.273 100 S C -1.979 172.848 174.600 0.379 0.000 1.148 100 S CA -0.925 57.295 58.200 0.033 0.000 0.833 100 S CB 0.754 63.930 63.200 -0.040 0.000 1.130 100 S HN 0.189 nan 8.310 nan 0.000 0.470 101 W N 0.353 121.927 121.300 0.457 0.000 2.988 101 W HA 0.806 5.474 4.660 0.014 0.000 0.355 101 W C 0.145 176.992 176.519 0.547 0.000 1.233 101 W CA -0.452 57.245 57.345 0.587 0.000 1.176 101 W CB 0.052 29.760 29.460 0.414 0.000 1.477 101 W HN 0.805 nan 8.180 nan 0.000 0.582 102 G N 0.396 109.595 108.800 0.666 0.000 3.348 102 G HA2 0.044 4.010 3.960 0.011 0.000 0.180 102 G HA3 0.044 4.010 3.960 0.011 0.000 0.180 102 G C 0.690 175.835 174.900 0.409 0.000 1.915 102 G CA 0.325 45.641 45.100 0.361 0.000 0.937 102 G HN 0.748 nan 8.290 nan 0.000 0.564 103 N N -1.046 117.884 118.700 0.383 0.000 2.463 103 N HA -0.004 4.743 4.740 0.011 0.000 0.181 103 N C -0.179 175.628 175.510 0.494 0.000 1.078 103 N CA 0.204 53.468 53.050 0.357 0.000 0.902 103 N CB 0.422 39.056 38.487 0.245 0.000 0.970 103 N HN 0.383 nan 8.380 nan 0.000 0.451 104 W N 2.068 123.572 121.300 0.340 0.000 2.619 104 W HA 0.425 5.094 4.660 0.014 0.000 0.327 104 W C -0.569 175.961 176.519 0.018 0.000 1.027 104 W CA -1.099 56.348 57.345 0.171 0.000 1.233 104 W CB 1.065 30.592 29.460 0.112 0.000 1.370 104 W HN -0.222 nan 8.180 nan 0.000 0.453 105 R N 7.731 127.771 120.500 -0.768 0.000 2.316 105 R HA 0.311 4.657 4.340 0.011 0.000 0.314 105 R C -2.081 173.251 176.300 -1.613 0.000 1.069 105 R CA -1.128 54.040 56.100 -1.553 0.000 0.959 105 R CB 0.738 30.165 30.300 -1.454 0.000 0.987 105 R HN 0.217 nan 8.270 nan 0.000 0.446 106 P HA 0.226 nan 4.420 nan 0.000 0.278 106 P C -2.568 173.779 177.300 -1.587 0.000 1.266 106 P CA -1.468 60.707 63.100 -1.542 0.000 0.807 106 P CB 1.366 32.342 31.700 -1.207 0.000 1.094 107 P HA 0.165 nan 4.420 nan 0.000 0.290 107 P C 0.582 177.386 177.300 -0.827 0.000 1.447 107 P CA 0.126 62.313 63.100 -1.522 0.000 1.127 107 P CB 0.263 30.551 31.700 -2.353 0.000 1.555 108 G N -0.142 108.143 108.800 -0.858 0.000 2.132 108 G HA2 -0.064 3.902 3.960 0.011 0.000 0.234 108 G HA3 -0.064 3.902 3.960 0.011 0.000 0.234 108 G C 0.242 174.995 174.900 -0.245 0.000 0.989 108 G CA -0.057 44.851 45.100 -0.320 0.000 0.676 108 G HN 0.739 nan 8.290 nan 0.000 0.522 109 A N -0.877 121.729 122.820 -0.356 0.000 2.344 109 A HA 0.921 5.248 4.320 0.011 0.000 0.307 109 A C 0.387 178.002 177.584 0.051 0.000 1.151 109 A CA 0.333 52.297 52.037 -0.122 0.000 0.842 109 A CB 0.956 19.901 19.000 -0.091 0.000 1.350 109 A HN 0.697 nan 8.150 nan 0.000 0.459 110 T N 3.216 117.820 114.554 0.083 0.000 2.832 110 T HA 0.470 4.827 4.350 0.011 0.000 0.296 110 T C -2.335 172.413 174.700 0.081 0.000 0.968 110 T CA -0.448 61.701 62.100 0.082 0.000 1.107 110 T CB 0.461 69.341 68.868 0.021 0.000 0.916 110 T HN 0.495 nan 8.240 nan 0.000 0.517 111 P HA 0.217 nan 4.420 nan 0.000 0.269 111 P C 0.106 177.268 177.300 -0.230 0.000 1.209 111 P CA -0.277 62.564 63.100 -0.433 0.000 0.776 111 P CB 0.943 32.361 31.700 -0.469 0.000 0.876 112 K N 0.579 120.833 120.400 -0.243 0.000 2.353 112 K HA 0.359 4.685 4.320 0.011 0.000 0.195 112 K C 0.979 177.514 176.600 -0.109 0.000 1.031 112 K CA 0.180 56.389 56.287 -0.129 0.000 1.079 112 K CB 0.479 32.918 32.500 -0.101 0.000 0.857 112 K HN 0.745 nan 8.250 nan 0.000 0.535 113 G N 0.324 109.041 108.800 -0.138 0.000 2.317 113 G HA2 0.159 4.126 3.960 0.011 0.000 0.293 113 G HA3 0.159 4.126 3.960 0.011 0.000 0.293 113 G C -1.423 173.433 174.900 -0.074 0.000 1.287 113 G CA -0.643 44.410 45.100 -0.078 0.000 0.850 113 G HN -0.015 nan 8.290 nan 0.000 0.515 114 T N -2.098 112.446 114.554 -0.018 0.000 2.903 114 T HA 0.749 5.106 4.350 0.011 0.000 0.299 114 T C -0.885 173.842 174.700 0.044 0.000 1.093 114 T CA -0.613 61.500 62.100 0.021 0.000 1.002 114 T CB 2.032 70.909 68.868 0.014 0.000 1.127 114 T HN 1.418 nan 8.240 nan 0.000 0.488 115 I N 2.335 122.958 120.570 0.089 0.000 2.498 115 I HA 0.611 4.787 4.170 0.011 0.000 0.290 115 I C -0.479 175.690 176.117 0.087 0.000 1.032 115 I CA -0.687 60.630 61.300 0.029 0.000 1.073 115 I CB 2.145 40.091 38.000 -0.091 0.000 1.251 115 I HN 1.044 nan 8.210 nan 0.000 0.426 116 T N 4.677 119.250 114.554 0.031 0.000 2.767 116 T HA 0.715 5.071 4.350 0.011 0.000 0.284 116 T C -0.678 174.025 174.700 0.005 0.000 0.973 116 T CA -0.648 61.489 62.100 0.062 0.000 0.996 116 T CB 1.452 70.343 68.868 0.038 0.000 0.927 116 T HN 0.550 nan 8.240 nan 0.000 0.456 117 V N 2.364 122.319 119.914 0.067 0.000 3.108 117 V HA 0.334 4.461 4.120 0.011 0.000 0.287 117 V C -1.335 174.831 176.094 0.121 0.000 1.436 117 V CA -0.681 61.614 62.300 -0.008 0.000 1.001 117 V CB 1.962 33.642 31.823 -0.238 0.000 1.141 117 V HN 1.071 nan 8.190 nan 0.000 0.443 118 D N 3.925 124.371 120.400 0.077 0.000 2.751 118 D HA -0.186 4.461 4.640 0.011 0.000 0.233 118 D C 1.104 177.486 176.300 0.135 0.000 1.149 118 D CA 1.996 56.066 54.000 0.117 0.000 0.682 118 D CB -1.214 39.691 40.800 0.175 0.000 1.068 118 D HN 1.940 nan 8.370 nan 0.000 0.429 119 G N -1.466 107.393 108.800 0.097 0.000 2.189 119 G HA2 -0.192 3.775 3.960 0.011 0.000 0.267 119 G HA3 -0.192 3.775 3.960 0.011 0.000 0.267 119 G C 0.616 175.565 174.900 0.083 0.000 0.975 119 G CA 0.819 45.965 45.100 0.077 0.000 0.644 119 G HN 0.972 nan 8.290 nan 0.000 0.537 120 G N -1.761 107.120 108.800 0.136 0.000 2.644 120 G HA2 0.711 4.677 3.960 0.011 0.000 0.307 120 G HA3 0.711 4.677 3.960 0.011 0.000 0.307 120 G C -0.727 174.235 174.900 0.102 0.000 1.250 120 G CA 0.296 45.433 45.100 0.062 0.000 0.996 120 G HN 0.611 nan 8.290 nan 0.000 0.489 121 T N 0.450 114.994 114.554 -0.017 0.000 2.812 121 T HA 0.518 4.874 4.350 0.011 0.000 0.282 121 T C -1.522 173.164 174.700 -0.023 0.000 0.990 121 T CA -0.004 62.131 62.100 0.057 0.000 0.960 121 T CB 0.863 69.749 68.868 0.030 0.000 0.948 121 T HN 0.307 nan 8.240 nan 0.000 0.438 122 Y N 1.249 121.616 120.300 0.111 0.000 2.393 122 Y HA 0.368 4.923 4.550 0.009 0.000 0.341 122 Y C 0.521 176.478 175.900 0.095 0.000 0.988 122 Y CA -1.237 56.958 58.100 0.159 0.000 1.078 122 Y CB 1.175 39.800 38.460 0.275 0.000 1.203 122 Y HN 0.536 nan 8.280 nan 0.000 0.453 123 D N 3.416 123.927 120.400 0.185 0.000 2.302 123 D HA 0.343 4.990 4.640 0.011 0.000 0.248 123 D C -0.350 175.913 176.300 -0.062 0.000 1.094 123 D CA 0.159 54.134 54.000 -0.042 0.000 0.897 123 D CB 1.716 42.418 40.800 -0.164 0.000 1.200 123 D HN 0.412 nan 8.370 nan 0.000 0.429 124 I N 2.057 122.468 120.570 -0.264 0.000 2.412 124 I HA 0.286 4.463 4.170 0.011 0.000 0.296 124 I C -0.758 175.104 176.117 -0.426 0.000 0.987 124 I CA -0.647 60.600 61.300 -0.087 0.000 1.180 124 I CB 0.845 38.907 38.000 0.102 0.000 1.340 124 I HN 0.231 nan 8.210 nan 0.000 0.455 125 Y N 3.059 123.392 120.300 0.055 0.000 2.609 125 Y HA 0.543 5.098 4.550 0.009 0.000 0.342 125 Y C -0.420 175.528 175.900 0.081 0.000 1.058 125 Y CA -1.004 57.097 58.100 0.001 0.000 1.055 125 Y CB 1.752 40.120 38.460 -0.153 0.000 1.292 125 Y HN 0.428 nan 8.280 nan 0.000 0.476 126 E N 1.112 121.456 120.200 0.241 0.000 2.260 126 E HA 0.580 4.937 4.350 0.011 0.000 0.266 126 E C -1.439 175.296 176.600 0.226 0.000 0.887 126 E CA -0.602 55.943 56.400 0.242 0.000 0.777 126 E CB 1.532 31.283 29.700 0.086 0.000 1.205 126 E HN 0.760 nan 8.360 nan 0.000 0.414 127 T N 0.969 115.699 114.554 0.293 0.000 2.888 127 T HA 0.666 5.022 4.350 0.011 0.000 0.288 127 T C -0.977 173.789 174.700 0.110 0.000 1.063 127 T CA -0.911 61.298 62.100 0.181 0.000 1.010 127 T CB 1.416 70.407 68.868 0.205 0.000 1.214 127 T HN 0.303 nan 8.240 nan 0.000 0.533 128 L N 0.522 121.759 121.223 0.023 0.000 2.385 128 L HA 0.688 5.035 4.340 0.011 0.000 0.273 128 L C -0.822 175.947 176.870 -0.168 0.000 0.990 128 L CA -0.698 54.098 54.840 -0.074 0.000 0.821 128 L CB 1.792 43.822 42.059 -0.048 0.000 1.279 128 L HN 0.611 nan 8.230 nan 0.000 0.412 129 R N 4.040 124.299 120.500 -0.403 0.000 2.338 129 R HA 0.635 4.981 4.340 0.011 0.000 0.317 129 R C -1.420 174.620 176.300 -0.434 0.000 0.968 129 R CA -0.723 55.068 56.100 -0.514 0.000 0.849 129 R CB 1.876 31.557 30.300 -1.032 0.000 1.128 129 R HN 0.464 nan 8.270 nan 0.000 0.448 130 V N 4.548 124.335 119.914 -0.211 0.000 2.357 130 V HA 0.155 4.281 4.120 0.011 0.000 0.284 130 V C 0.059 176.125 176.094 -0.048 0.000 1.018 130 V CA -0.963 61.271 62.300 -0.110 0.000 0.841 130 V CB 1.258 33.045 31.823 -0.060 0.000 0.991 130 V HN 0.787 nan 8.190 nan 0.000 0.437 131 N N 3.682 122.378 118.700 -0.008 0.000 2.714 131 N HA -0.161 4.585 4.740 0.011 0.000 0.253 131 N C -0.048 175.507 175.510 0.074 0.000 1.024 131 N CA 0.823 53.900 53.050 0.044 0.000 0.726 131 N CB -0.481 38.026 38.487 0.034 0.000 0.908 131 N HN 0.728 nan 8.380 nan 0.000 0.542 132 Q N -0.769 119.104 119.800 0.121 0.000 2.378 132 Q HA 0.569 4.916 4.340 0.011 0.000 0.276 132 Q C -2.274 173.881 176.000 0.259 0.000 1.083 132 Q CA -1.632 54.280 55.803 0.182 0.000 0.856 132 Q CB 1.109 29.941 28.738 0.155 0.000 1.383 132 Q HN 0.033 nan 8.270 nan 0.000 0.458 133 P HA 0.040 nan 4.420 nan 0.000 0.269 133 P C -0.589 176.717 177.300 0.010 0.000 1.215 133 P CA 0.287 63.442 63.100 0.092 0.000 0.780 133 P CB 0.680 32.442 31.700 0.103 0.000 0.898 134 S N 0.693 116.250 115.700 -0.237 0.000 2.643 134 S HA 0.346 4.823 4.470 0.011 0.000 0.270 134 S C 0.953 175.061 174.600 -0.822 0.000 1.166 134 S CA -0.736 57.087 58.200 -0.627 0.000 0.815 134 S CB 0.173 62.941 63.200 -0.720 0.000 1.139 134 S HN 0.361 nan 8.310 nan 0.000 0.472 135 I N -1.734 117.994 120.570 -1.402 0.000 2.756 135 I HA 0.235 4.411 4.170 0.011 0.000 0.262 135 I C 0.790 176.455 176.117 -0.753 0.000 1.225 135 I CA 0.869 61.472 61.300 -1.162 0.000 1.472 135 I CB -0.324 36.554 38.000 -1.869 0.000 1.094 135 I HN 0.280 nan 8.210 nan 0.000 0.454 136 K N 2.111 122.124 120.400 -0.645 0.000 2.934 136 K HA 0.447 4.774 4.320 0.011 0.000 0.210 136 K C 0.417 176.868 176.600 -0.249 0.000 1.122 136 K CA 0.396 56.452 56.287 -0.385 0.000 1.033 136 K CB 0.616 32.908 32.500 -0.346 0.000 0.779 136 K HN 0.518 nan 8.250 nan 0.000 0.459 137 G N 1.211 109.875 108.800 -0.227 0.000 2.760 137 G HA2 -0.259 3.707 3.960 0.011 0.000 0.246 137 G HA3 -0.259 3.707 3.960 0.011 0.000 0.246 137 G C -0.277 174.585 174.900 -0.064 0.000 1.359 137 G CA -0.941 44.089 45.100 -0.116 0.000 0.861 137 G HN 0.225 nan 8.290 nan 0.000 0.541 138 I N 1.543 122.113 120.570 -0.001 0.000 2.662 138 I HA 0.381 4.557 4.170 0.011 0.000 0.285 138 I C 1.033 177.194 176.117 0.074 0.000 1.161 138 I CA 1.138 62.472 61.300 0.057 0.000 1.415 138 I CB 0.059 38.092 38.000 0.055 0.000 1.385 138 I HN 1.112 nan 8.210 nan 0.000 0.552 139 A N 4.711 127.629 122.820 0.163 0.000 2.609 139 A HA 0.766 5.093 4.320 0.011 0.000 0.291 139 A C -0.638 177.107 177.584 0.269 0.000 1.096 139 A CA -0.556 51.603 52.037 0.203 0.000 0.684 139 A CB 1.716 20.835 19.000 0.199 0.000 1.282 139 A HN 0.484 nan 8.150 nan 0.000 0.412 140 T N 1.699 116.363 114.554 0.184 0.000 2.779 140 T HA 0.703 5.060 4.350 0.011 0.000 0.280 140 T C -1.001 173.786 174.700 0.144 0.000 0.987 140 T CA 0.105 62.231 62.100 0.044 0.000 0.966 140 T CB -0.089 68.782 68.868 0.005 0.000 0.933 140 T HN 0.961 nan 8.240 nan 0.000 0.442 141 F N 0.102 120.060 119.950 0.012 0.000 2.693 141 F HA 0.694 5.227 4.527 0.010 0.000 0.309 141 F C -0.839 174.937 175.800 -0.041 0.000 1.129 141 F CA -1.563 56.430 58.000 -0.012 0.000 0.948 141 F CB 1.014 40.024 39.000 0.018 0.000 1.315 141 F HN 0.005 nan 8.300 nan 0.000 0.447 142 K N 1.590 122.037 120.400 0.079 0.000 2.154 142 K HA 0.377 4.703 4.320 0.011 0.000 0.264 142 K C -0.972 175.581 176.600 -0.079 0.000 1.008 142 K CA -0.434 55.850 56.287 -0.005 0.000 0.937 142 K CB 1.283 33.820 32.500 0.063 0.000 1.002 142 K HN 0.848 nan 8.250 nan 0.000 0.469 143 Q N 1.721 121.493 119.800 -0.046 0.000 2.331 143 Q HA 0.334 4.681 4.340 0.011 0.000 0.267 143 Q C -1.062 174.907 176.000 -0.053 0.000 1.006 143 Q CA -0.738 54.967 55.803 -0.164 0.000 0.818 143 Q CB 1.340 30.079 28.738 0.001 0.000 1.276 143 Q HN 0.302 nan 8.270 nan 0.000 0.450 144 Y N 0.892 120.907 120.300 -0.474 0.000 2.387 144 Y HA 0.478 5.034 4.550 0.010 0.000 0.336 144 Y C -0.766 174.685 175.900 -0.748 0.000 1.067 144 Y CA -1.711 55.997 58.100 -0.654 0.000 1.114 144 Y CB 0.944 38.733 38.460 -1.119 0.000 1.208 144 Y HN 0.568 nan 8.280 nan 0.000 0.458 145 W N 0.183 121.328 121.300 -0.258 0.000 3.022 145 W HA 0.663 5.327 4.660 0.007 0.000 0.335 145 W C -0.778 175.909 176.519 0.280 0.000 1.133 145 W CA -0.615 56.769 57.345 0.065 0.000 1.219 145 W CB 1.970 31.496 29.460 0.110 0.000 1.409 145 W HN 0.200 nan 8.180 nan 0.000 0.507 146 S N 1.586 117.731 115.700 0.741 0.000 2.478 146 S HA 0.729 5.206 4.470 0.011 0.000 0.312 146 S C -1.087 173.893 174.600 0.633 0.000 1.094 146 S CA -0.716 57.894 58.200 0.683 0.000 1.081 146 S CB 1.334 64.854 63.200 0.533 0.000 1.007 146 S HN 0.209 nan 8.310 nan 0.000 0.475 147 V N 3.856 124.130 119.914 0.599 0.000 2.483 147 V HA 0.443 4.570 4.120 0.011 0.000 0.297 147 V C 0.334 176.589 176.094 0.267 0.000 1.027 147 V CA -0.918 61.613 62.300 0.386 0.000 0.855 147 V CB 1.522 33.385 31.823 0.067 0.000 0.995 147 V HN 0.791 nan 8.190 nan 0.000 0.424 148 R N 2.717 123.300 120.500 0.138 0.000 2.734 148 R HA 0.190 4.537 4.340 0.011 0.000 0.266 148 R C 1.244 177.562 176.300 0.031 0.000 1.044 148 R CA 0.038 55.943 56.100 -0.327 0.000 1.128 148 R CB 0.545 30.655 30.300 -0.317 0.000 1.010 148 R HN 0.619 nan 8.270 nan 0.000 0.461 149 R N 0.371 120.850 120.500 -0.034 0.000 2.153 149 R HA 0.044 4.391 4.340 0.011 0.000 0.218 149 R C -0.049 176.377 176.300 0.211 0.000 1.072 149 R CA 0.776 56.923 56.100 0.079 0.000 0.990 149 R CB 0.336 30.650 30.300 0.023 0.000 0.889 149 R HN 0.502 nan 8.270 nan 0.000 0.452 150 S N -0.025 115.773 115.700 0.163 0.000 2.570 150 S HA 0.362 4.839 4.470 0.011 0.000 0.286 150 S C -0.900 173.703 174.600 0.005 0.000 1.099 150 S CA -1.051 57.221 58.200 0.121 0.000 0.913 150 S CB 2.699 65.925 63.200 0.044 0.000 1.085 150 S HN -0.028 nan 8.310 nan 0.000 0.480 151 K N 1.496 121.774 120.400 -0.204 0.000 2.295 151 K HA 0.422 4.749 4.320 0.011 0.000 0.270 151 K C 0.214 176.756 176.600 -0.097 0.000 1.011 151 K CA -0.245 55.852 56.287 -0.317 0.000 0.953 151 K CB 0.446 32.646 32.500 -0.500 0.000 0.956 151 K HN 0.716 nan 8.250 nan 0.000 0.477 152 R N -0.903 119.585 120.500 -0.020 0.000 2.739 152 R HA 0.311 4.658 4.340 0.011 0.000 0.271 152 R C -0.467 175.901 176.300 0.113 0.000 1.010 152 R CA -0.846 55.281 56.100 0.045 0.000 0.897 152 R CB 1.245 31.582 30.300 0.061 0.000 1.236 152 R HN 0.620 nan 8.270 nan 0.000 0.466 153 T N -2.276 112.343 114.554 0.108 0.000 3.231 153 T HA 0.276 4.632 4.350 0.011 0.000 0.292 153 T C -0.270 174.439 174.700 0.016 0.000 1.001 153 T CA 0.196 62.399 62.100 0.172 0.000 0.920 153 T CB -0.194 68.784 68.868 0.185 0.000 1.140 153 T HN 0.747 nan 8.240 nan 0.000 0.525 154 S N -1.153 114.413 115.700 -0.222 0.000 2.565 154 S HA 0.895 5.372 4.470 0.011 0.000 0.269 154 S C -0.152 174.111 174.600 -0.562 0.000 1.153 154 S CA -0.268 57.530 58.200 -0.670 0.000 0.835 154 S CB 1.590 64.630 63.200 -0.267 0.000 1.122 154 S HN 1.425 nan 8.310 nan 0.000 0.462 155 G N 0.420 108.808 108.800 -0.687 0.000 2.320 155 G HA2 0.390 4.357 3.960 0.011 0.000 0.274 155 G HA3 0.390 4.357 3.960 0.011 0.000 0.274 155 G C -1.258 173.572 174.900 -0.116 0.000 1.324 155 G CA -0.174 44.785 45.100 -0.235 0.000 0.957 155 G HN 1.127 nan 8.290 nan 0.000 0.481 156 T N 0.596 115.186 114.554 0.061 0.000 2.829 156 T HA 0.666 5.023 4.350 0.011 0.000 0.280 156 T C -0.177 174.636 174.700 0.189 0.000 0.999 156 T CA -0.185 61.994 62.100 0.131 0.000 0.983 156 T CB 1.340 70.252 68.868 0.074 0.000 0.968 156 T HN 0.522 nan 8.240 nan 0.000 0.446 157 I N 2.402 123.090 120.570 0.196 0.000 2.355 157 I HA 0.241 4.417 4.170 0.011 0.000 0.288 157 I C 0.288 176.427 176.117 0.037 0.000 0.999 157 I CA -0.527 60.850 61.300 0.129 0.000 1.163 157 I CB 1.560 39.614 38.000 0.091 0.000 1.316 157 I HN 0.523 nan 8.210 nan 0.000 0.454 158 S N 5.358 121.060 115.700 0.004 0.000 3.483 158 S HA 0.085 4.561 4.470 0.011 0.000 0.274 158 S C 1.478 175.978 174.600 -0.167 0.000 1.289 158 S CA -0.497 57.655 58.200 -0.080 0.000 0.938 158 S CB 0.384 63.525 63.200 -0.099 0.000 1.453 158 S HN 0.474 nan 8.310 nan 0.000 0.494 159 V N 2.644 122.411 119.914 -0.244 0.000 2.282 159 V HA -0.205 3.922 4.120 0.011 0.000 0.249 159 V C 2.314 177.851 176.094 -0.928 0.000 1.057 159 V CA 2.116 64.082 62.300 -0.557 0.000 1.032 159 V CB -0.806 30.697 31.823 -0.534 0.000 0.645 159 V HN 0.702 nan 8.190 nan 0.000 0.447 160 S N 0.332 115.650 115.700 -0.637 0.000 2.419 160 S HA -0.171 4.305 4.470 0.011 0.000 0.233 160 S C 1.787 176.126 174.600 -0.434 0.000 1.016 160 S CA 1.389 59.270 58.200 -0.531 0.000 0.974 160 S CB -0.484 62.618 63.200 -0.163 0.000 0.786 160 S HN 0.648 nan 8.310 nan 0.000 0.492 161 N N 1.262 119.725 118.700 -0.396 0.000 2.142 161 N HA -0.063 4.684 4.740 0.011 0.000 0.186 161 N C 1.472 176.654 175.510 -0.547 0.000 1.023 161 N CA 1.102 53.920 53.050 -0.388 0.000 0.852 161 N CB -0.514 37.748 38.487 -0.374 0.000 0.998 161 N HN 0.523 nan 8.380 nan 0.000 0.424 162 H N -0.355 118.301 119.070 -0.690 0.000 2.319 162 H HA -0.079 4.481 4.556 0.007 0.000 0.299 162 H C 1.519 176.111 175.328 -1.226 0.000 1.092 162 H CA 1.154 56.601 56.048 -1.002 0.000 1.302 162 H CB -0.312 28.744 29.762 -1.177 0.000 1.373 162 H HN 0.189 nan 8.280 nan 0.000 0.497 163 F N 1.232 120.574 119.950 -1.012 0.000 2.126 163 F HA -0.127 4.410 4.527 0.016 0.000 0.299 163 F C 2.647 178.166 175.800 -0.468 0.000 1.096 163 F CA 0.820 58.303 58.000 -0.862 0.000 1.255 163 F CB -0.828 37.497 39.000 -1.125 0.000 0.997 163 F HN 0.032 nan 8.300 nan 0.000 0.479 164 R N -0.084 120.304 120.500 -0.187 0.000 2.096 164 R HA -0.094 4.253 4.340 0.011 0.000 0.235 164 R C 2.413 178.674 176.300 -0.065 0.000 1.127 164 R CA 1.190 57.260 56.100 -0.050 0.000 0.968 164 R CB -0.678 29.593 30.300 -0.047 0.000 0.861 164 R HN 0.257 nan 8.270 nan 0.000 0.440 165 A N 0.612 123.332 122.820 -0.167 0.000 1.877 165 A HA -0.164 4.163 4.320 0.011 0.000 0.216 165 A C 1.587 179.220 177.584 0.083 0.000 1.186 165 A CA 1.024 53.012 52.037 -0.081 0.000 0.620 165 A CB -0.677 18.233 19.000 -0.150 0.000 0.822 165 A HN 0.357 nan 8.150 nan 0.000 0.443 166 W N 0.311 121.588 121.300 -0.038 0.000 2.355 166 W HA -0.092 4.575 4.660 0.011 0.000 0.309 166 W C 2.232 178.681 176.519 -0.117 0.000 1.206 166 W CA 0.975 58.258 57.345 -0.103 0.000 1.284 166 W CB -1.247 28.154 29.460 -0.097 0.000 1.145 166 W HN 0.524 nan 8.180 nan 0.000 0.502 167 E N -0.140 120.164 120.200 0.173 0.000 2.110 167 E HA -0.209 4.147 4.350 0.011 0.000 0.193 167 E C 1.994 178.627 176.600 0.055 0.000 0.988 167 E CA 1.054 57.514 56.400 0.100 0.000 0.804 167 E CB -0.610 29.164 29.700 0.124 0.000 0.745 167 E HN 0.290 nan 8.360 nan 0.000 0.458 168 N N 1.267 119.995 118.700 0.047 0.000 2.166 168 N HA -0.161 4.586 4.740 0.011 0.000 0.186 168 N C 1.592 177.111 175.510 0.014 0.000 1.019 168 N CA 0.814 53.877 53.050 0.022 0.000 0.856 168 N CB 0.022 38.516 38.487 0.011 0.000 0.993 168 N HN 0.178 nan 8.380 nan 0.000 0.426 169 L N 0.026 121.260 121.223 0.019 0.000 2.627 169 L HA 0.148 4.495 4.340 0.011 0.000 0.233 169 L C 1.311 178.162 176.870 -0.033 0.000 1.144 169 L CA 0.465 55.300 54.840 -0.007 0.000 0.892 169 L CB -0.309 41.745 42.059 -0.009 0.000 1.039 169 L HN 0.313 nan 8.230 nan 0.000 0.442 170 G N 0.190 108.977 108.800 -0.022 0.000 2.136 170 G HA2 -0.319 3.648 3.960 0.011 0.000 0.242 170 G HA3 -0.319 3.648 3.960 0.011 0.000 0.242 170 G C 0.252 175.112 174.900 -0.065 0.000 0.989 170 G CA -0.156 44.927 45.100 -0.027 0.000 0.682 170 G HN 0.321 nan 8.290 nan 0.000 0.522 171 M N 1.934 121.443 119.600 -0.150 0.000 2.497 171 M HA 0.230 4.716 4.480 0.011 0.000 0.336 171 M C 0.255 176.500 176.300 -0.091 0.000 1.378 171 M CA -0.442 54.615 55.300 -0.406 0.000 1.375 171 M CB 0.098 32.115 32.600 -0.972 0.000 1.337 171 M HN 0.074 nan 8.290 nan 0.000 0.461 172 N N 3.496 122.256 118.700 0.100 0.000 2.458 172 N HA 0.199 4.946 4.740 0.011 0.000 0.258 172 N C -0.537 175.131 175.510 0.263 0.000 1.219 172 N CA 0.645 53.788 53.050 0.155 0.000 0.902 172 N CB 0.743 39.300 38.487 0.117 0.000 1.076 172 N HN 0.497 nan 8.380 nan 0.000 0.455 173 M N 0.994 120.695 119.600 0.169 0.000 2.528 173 M HA 0.411 4.898 4.480 0.011 0.000 0.321 173 M C 0.909 177.230 176.300 0.036 0.000 1.153 173 M CA -0.734 54.632 55.300 0.111 0.000 0.951 173 M CB 1.666 34.301 32.600 0.059 0.000 1.705 173 M HN 0.485 nan 8.290 nan 0.000 0.451 174 G N 1.871 110.673 108.800 0.002 0.000 2.641 174 G HA2 0.464 4.431 3.960 0.011 0.000 0.239 174 G HA3 0.464 4.431 3.960 0.011 0.000 0.239 174 G C -0.322 174.562 174.900 -0.028 0.000 1.402 174 G CA -0.501 44.594 45.100 -0.008 0.000 1.046 174 G HN 0.496 nan 8.290 nan 0.000 0.565 175 K N 0.718 121.107 120.400 -0.017 0.000 2.270 175 K HA 0.225 4.552 4.320 0.011 0.000 0.276 175 K C 0.432 177.030 176.600 -0.004 0.000 1.023 175 K CA -0.368 55.903 56.287 -0.027 0.000 0.955 175 K CB 0.894 33.389 32.500 -0.009 0.000 0.975 175 K HN 0.203 nan 8.250 nan 0.000 0.471 176 M N 2.700 122.259 119.600 -0.067 0.000 2.248 176 M HA -0.046 4.440 4.480 0.011 0.000 0.345 176 M C 1.052 177.456 176.300 0.174 0.000 1.243 176 M CA 0.450 55.725 55.300 -0.041 0.000 1.090 176 M CB -0.306 32.026 32.600 -0.447 0.000 1.683 176 M HN 0.663 nan 8.290 nan 0.000 0.450 177 Y N 1.347 121.760 120.300 0.187 0.000 2.607 177 Y HA 0.305 4.861 4.550 0.010 0.000 0.276 177 Y C 0.330 176.441 175.900 0.352 0.000 1.117 177 Y CA 0.408 58.639 58.100 0.217 0.000 1.273 177 Y CB 0.926 39.430 38.460 0.073 0.000 1.282 177 Y HN 0.745 nan 8.280 nan 0.000 0.514 178 E N -0.007 120.526 120.200 0.556 0.000 2.388 178 E HA 0.489 4.846 4.350 0.011 0.000 0.280 178 E C -2.292 174.602 176.600 0.490 0.000 1.019 178 E CA -0.776 55.861 56.400 0.396 0.000 0.806 178 E CB 2.188 32.079 29.700 0.319 0.000 1.246 178 E HN -0.094 nan 8.360 nan 0.000 0.443 179 V N 1.909 122.074 119.914 0.418 0.000 2.668 179 V HA 0.949 5.075 4.120 0.011 0.000 0.304 179 V C -1.751 174.493 176.094 0.250 0.000 1.071 179 V CA 0.315 62.861 62.300 0.411 0.000 0.894 179 V CB 1.398 33.536 31.823 0.525 0.000 1.008 179 V HN 0.862 nan 8.190 nan 0.000 0.425 180 A N 5.525 128.479 122.820 0.224 0.000 2.577 180 A HA 0.711 5.037 4.320 0.011 0.000 0.297 180 A C -1.523 176.175 177.584 0.190 0.000 1.060 180 A CA -0.632 51.532 52.037 0.211 0.000 0.697 180 A CB 1.571 20.693 19.000 0.204 0.000 1.281 180 A HN 1.349 nan 8.150 nan 0.000 0.402 181 L N 1.650 122.986 121.223 0.188 0.000 2.462 181 L HA 0.578 4.925 4.340 0.011 0.000 0.272 181 L C -0.035 176.972 176.870 0.228 0.000 1.166 181 L CA 1.359 56.279 54.840 0.133 0.000 0.880 181 L CB 0.594 42.716 42.059 0.105 0.000 1.142 181 L HN 0.734 nan 8.230 nan 0.000 0.473 182 T N 3.895 118.545 114.554 0.160 0.000 2.912 182 T HA 0.575 4.932 4.350 0.011 0.000 0.299 182 T C -1.067 173.735 174.700 0.170 0.000 1.052 182 T CA -0.481 61.716 62.100 0.160 0.000 0.996 182 T CB 1.841 70.707 68.868 -0.004 0.000 1.070 182 T HN 0.262 nan 8.240 nan 0.000 0.465 183 V N 2.517 122.583 119.914 0.254 0.000 2.448 183 V HA 0.543 4.670 4.120 0.011 0.000 0.295 183 V C -0.126 176.037 176.094 0.115 0.000 1.025 183 V CA -0.686 61.753 62.300 0.232 0.000 0.859 183 V CB 1.600 33.635 31.823 0.353 0.000 0.988 183 V HN 0.895 nan 8.190 nan 0.000 0.431 184 E N 2.998 123.220 120.200 0.036 0.000 2.199 184 E HA 0.722 5.078 4.350 0.011 0.000 0.269 184 E C -0.270 176.144 176.600 -0.312 0.000 0.899 184 E CA -0.527 55.799 56.400 -0.123 0.000 0.772 184 E CB 2.055 31.784 29.700 0.047 0.000 1.155 184 E HN 0.807 nan 8.360 nan 0.000 0.408 185 G N 2.470 110.967 108.800 -0.505 0.000 2.482 185 G HA2 0.456 4.423 3.960 0.011 0.000 0.317 185 G HA3 0.456 4.423 3.960 0.011 0.000 0.317 185 G C -2.043 172.785 174.900 -0.121 0.000 1.241 185 G CA -0.458 44.354 45.100 -0.480 0.000 0.967 185 G HN 0.446 nan 8.290 nan 0.000 0.482 186 Y N 0.642 120.871 120.300 -0.118 0.000 2.354 186 Y HA 0.340 4.896 4.550 0.011 0.000 0.330 186 Y C 0.481 176.384 175.900 0.006 0.000 1.011 186 Y CA -0.511 57.550 58.100 -0.065 0.000 1.099 186 Y CB 1.513 39.913 38.460 -0.100 0.000 1.179 186 Y HN 0.792 nan 8.280 nan 0.000 0.442 187 Q N 3.164 122.678 119.800 -0.477 0.000 2.443 187 Q HA -0.205 4.141 4.340 0.011 0.000 0.337 187 Q C -0.585 175.376 176.000 -0.065 0.000 1.401 187 Q CA 1.334 56.929 55.803 -0.347 0.000 0.943 187 Q CB -1.395 27.018 28.738 -0.542 0.000 1.177 187 Q HN 0.727 nan 8.270 nan 0.000 0.394 188 S N -2.601 113.145 115.700 0.077 0.000 2.703 188 S HA 0.794 5.271 4.470 0.011 0.000 0.273 188 S C -0.785 173.968 174.600 0.256 0.000 1.178 188 S CA -0.592 57.717 58.200 0.181 0.000 0.838 188 S CB 2.445 65.823 63.200 0.297 0.000 1.178 188 S HN 0.111 nan 8.310 nan 0.000 0.494 189 S N -1.118 114.610 115.700 0.046 0.000 2.632 189 S HA 1.043 5.520 4.470 0.011 0.000 0.289 189 S C 0.045 174.101 174.600 -0.906 0.000 1.115 189 S CA -0.209 57.755 58.200 -0.392 0.000 0.889 189 S CB 1.408 64.460 63.200 -0.247 0.000 1.116 189 S HN 1.777 nan 8.310 nan 0.000 0.486 190 G N 0.610 108.422 108.800 -1.646 0.000 2.317 190 G HA2 0.528 4.494 3.960 0.011 0.000 0.293 190 G HA3 0.528 4.494 3.960 0.011 0.000 0.293 190 G C -1.406 172.610 174.900 -1.473 0.000 1.287 190 G CA 0.001 44.204 45.100 -1.496 0.000 0.850 190 G HN 1.339 nan 8.290 nan 0.000 0.515 191 S N -1.578 113.607 115.700 -0.858 0.000 2.607 191 S HA 0.993 5.469 4.470 0.011 0.000 0.273 191 S C -0.643 173.982 174.600 0.041 0.000 1.148 191 S CA 0.217 58.229 58.200 -0.313 0.000 0.833 191 S CB 1.765 64.851 63.200 -0.190 0.000 1.130 191 S HN 2.574 nan 8.310 nan 0.000 0.470 192 A N 1.269 124.196 122.820 0.178 0.000 2.517 192 A HA 0.751 5.077 4.320 0.011 0.000 0.297 192 A C -1.417 176.214 177.584 0.079 0.000 1.050 192 A CA -0.664 51.512 52.037 0.232 0.000 0.694 192 A CB 1.448 20.697 19.000 0.416 0.000 1.277 192 A HN 0.869 nan 8.150 nan 0.000 0.400 193 N N 1.813 120.555 118.700 0.071 0.000 2.518 193 N HA 0.424 5.171 4.740 0.011 0.000 0.254 193 N C -1.398 174.081 175.510 -0.051 0.000 0.979 193 N CA -0.243 52.818 53.050 0.018 0.000 0.930 193 N CB 1.401 39.947 38.487 0.099 0.000 1.152 193 N HN 0.295 nan 8.380 nan 0.000 0.505 194 V N 6.214 125.929 119.914 -0.331 0.000 2.338 194 V HA 0.092 4.218 4.120 0.011 0.000 0.255 194 V C 0.334 176.226 176.094 -0.336 0.000 1.082 194 V CA -0.373 61.632 62.300 -0.492 0.000 0.951 194 V CB -0.826 30.417 31.823 -0.968 0.000 1.102 194 V HN 0.686 nan 8.190 nan 0.000 0.489 195 Y N 2.374 122.602 120.300 -0.120 0.000 2.482 195 Y HA 0.507 5.059 4.550 0.003 0.000 0.270 195 Y C 0.884 176.762 175.900 -0.038 0.000 1.152 195 Y CA -0.227 57.835 58.100 -0.063 0.000 1.292 195 Y CB 0.317 38.767 38.460 -0.016 0.000 1.070 195 Y HN 0.477 nan 8.280 nan 0.000 0.528 196 S N 1.210 116.716 115.700 -0.324 0.000 2.566 196 S HA 0.553 5.030 4.470 0.011 0.000 0.273 196 S C -1.945 172.572 174.600 -0.139 0.000 1.157 196 S CA -0.715 57.403 58.200 -0.136 0.000 0.938 196 S CB 1.119 64.270 63.200 -0.081 0.000 1.087 196 S HN 0.422 nan 8.310 nan 0.000 0.474 197 N N 2.471 121.122 118.700 -0.081 0.000 2.812 197 N HA 0.303 5.049 4.740 0.011 0.000 0.262 197 N C -1.932 173.573 175.510 -0.008 0.000 1.241 197 N CA -0.125 52.909 53.050 -0.026 0.000 0.854 197 N CB 1.557 39.997 38.487 -0.077 0.000 1.506 197 N HN 0.447 nan 8.380 nan 0.000 0.576 198 T N 3.016 117.640 114.554 0.117 0.000 2.809 198 T HA 0.409 4.766 4.350 0.011 0.000 0.284 198 T C -0.706 174.142 174.700 0.246 0.000 0.992 198 T CA -0.418 61.808 62.100 0.210 0.000 0.957 198 T CB 0.946 69.910 68.868 0.160 0.000 0.942 198 T HN 0.410 nan 8.240 nan 0.000 0.439 199 L N 4.320 125.746 121.223 0.339 0.000 2.275 199 L HA 0.601 4.948 4.340 0.011 0.000 0.288 199 L C -0.179 176.778 176.870 0.145 0.000 1.046 199 L CA -0.134 54.837 54.840 0.218 0.000 0.805 199 L CB 0.449 42.628 42.059 0.200 0.000 1.193 199 L HN 0.503 nan 8.230 nan 0.000 0.426 200 R N 5.611 126.179 120.500 0.114 0.000 2.445 200 R HA 0.641 4.987 4.340 0.011 0.000 0.308 200 R C -1.130 175.218 176.300 0.081 0.000 0.961 200 R CA -0.602 55.550 56.100 0.086 0.000 0.862 200 R CB 1.658 32.002 30.300 0.075 0.000 1.144 200 R HN 0.650 nan 8.270 nan 0.000 0.447 201 I N 3.465 124.081 120.570 0.076 0.000 2.382 201 I HA 0.164 4.341 4.170 0.011 0.000 0.286 201 I C -0.238 175.915 176.117 0.061 0.000 1.002 201 I CA -0.673 60.678 61.300 0.086 0.000 1.135 201 I CB 1.598 39.669 38.000 0.117 0.000 1.288 201 I HN 0.679 nan 8.210 nan 0.000 0.448 202 N N 5.116 123.846 118.700 0.051 0.000 2.735 202 N HA -0.202 4.544 4.740 0.011 0.000 0.248 202 N C 0.914 176.444 175.510 0.033 0.000 1.083 202 N CA 1.340 54.411 53.050 0.036 0.000 0.703 202 N CB -0.968 37.539 38.487 0.033 0.000 1.005 202 N HN 1.173 nan 8.380 nan 0.000 0.550 203 G N -1.707 107.116 108.800 0.037 0.000 2.199 203 G HA2 -0.342 3.625 3.960 0.011 0.000 0.254 203 G HA3 -0.342 3.625 3.960 0.011 0.000 0.254 203 G C -0.046 174.879 174.900 0.041 0.000 0.982 203 G CA 0.406 45.528 45.100 0.036 0.000 0.632 203 G HN 0.556 nan 8.290 nan 0.000 0.529 204 N N 2.030 120.756 118.700 0.044 0.000 2.408 204 N HA 0.585 5.332 4.740 0.011 0.000 0.280 204 N C -2.628 172.913 175.510 0.052 0.000 1.002 204 N CA -1.369 51.707 53.050 0.044 0.000 0.907 204 N CB 2.019 40.527 38.487 0.036 0.000 1.161 204 N HN 0.061 nan 8.380 nan 0.000 0.488 205 P HA 0.045 nan 4.420 nan 0.000 0.271 205 P C -0.021 177.307 177.300 0.048 0.000 1.218 205 P CA -0.540 62.609 63.100 0.081 0.000 0.780 205 P CB 0.625 32.389 31.700 0.106 0.000 0.901 206 L N 0.000 121.231 121.223 0.013 0.000 2.949 206 L HA 0.000 4.347 4.340 0.011 0.000 0.249 206 L CA 0.000 54.770 54.840 -0.116 0.000 0.813 206 L CB 0.000 41.784 42.059 -0.459 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502