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 1fqr_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ IHMHVGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.383 175.328 0.092 0.000 0.993 3 H CA 0.000 56.069 56.048 0.036 0.000 1.023 3 H CB 0.000 29.765 29.762 0.004 0.000 1.292 4 H N -0.085 118.908 119.070 -0.128 0.000 2.676 4 H HA 0.388 4.924 4.556 -0.034 0.000 0.352 4 H C -0.250 175.036 175.328 -0.071 0.000 1.193 4 H CA -0.359 55.622 56.048 -0.112 0.000 1.243 4 H CB 0.887 30.503 29.762 -0.243 0.000 1.751 4 H HN 0.526 nan 8.280 nan 0.000 0.567 5 W N 2.300 123.384 121.300 -0.360 0.000 2.150 5 W HA 0.517 5.170 4.660 -0.012 0.000 0.341 5 W C -0.626 175.904 176.519 0.017 0.000 1.276 5 W CA 0.041 57.303 57.345 -0.138 0.000 1.238 5 W CB -0.159 29.086 29.460 -0.357 0.000 1.128 5 W HN 0.722 nan 8.180 nan 0.000 0.581 6 G N 1.311 110.314 108.800 0.338 0.000 2.635 6 G HA2 0.336 4.261 3.960 -0.058 0.000 0.194 6 G HA3 0.336 4.261 3.960 -0.058 0.000 0.194 6 G C -1.701 173.155 174.900 -0.072 0.000 1.198 6 G CA -0.622 44.439 45.100 -0.065 0.000 0.972 6 G HN 0.464 nan 8.290 nan 0.000 0.520 7 Y N 0.838 121.175 120.300 0.063 0.000 2.675 7 Y HA 0.463 4.970 4.550 -0.071 0.000 0.248 7 Y C 1.516 177.402 175.900 -0.024 0.000 1.161 7 Y CA -0.262 57.861 58.100 0.039 0.000 1.203 7 Y CB 1.015 39.494 38.460 0.030 0.000 1.262 7 Y HN 0.652 nan 8.280 nan 0.000 0.544 8 G N 0.229 109.082 108.800 0.088 0.000 2.580 8 G HA2 0.131 4.056 3.960 -0.058 0.000 0.278 8 G HA3 0.131 4.056 3.960 -0.058 0.000 0.278 8 G C 0.909 175.884 174.900 0.126 0.000 1.212 8 G CA -0.339 44.828 45.100 0.112 0.000 0.939 8 G HN 0.195 nan 8.290 nan 0.000 0.513 9 K N -0.965 119.532 120.400 0.162 0.000 2.074 9 K HA -0.184 4.101 4.320 -0.058 0.000 0.209 9 K C 1.817 178.423 176.600 0.011 0.000 1.048 9 K CA 1.991 58.320 56.287 0.070 0.000 0.926 9 K CB -0.202 32.324 32.500 0.042 0.000 0.713 9 K HN 0.592 nan 8.250 nan 0.000 0.444 10 H N -1.269 117.831 119.070 0.050 0.000 2.539 10 H HA 0.194 4.715 4.556 -0.059 0.000 0.269 10 H C 0.108 175.216 175.328 -0.367 0.000 0.980 10 H CA 0.860 56.838 56.048 -0.117 0.000 1.152 10 H CB -0.025 29.698 29.762 -0.065 0.000 1.407 10 H HN 0.625 nan 8.280 nan 0.000 0.564 11 N N -1.239 117.466 118.700 0.008 0.000 2.039 11 N HA 0.075 4.780 4.740 -0.058 0.000 0.228 11 N C 0.819 176.469 175.510 0.232 0.000 1.369 11 N CA -0.094 52.995 53.050 0.066 0.000 0.806 11 N CB 0.649 39.192 38.487 0.092 0.000 1.190 11 N HN 0.116 nan 8.380 nan 0.000 0.506 12 G N 1.764 110.643 108.800 0.132 0.000 2.611 12 G HA2 0.213 4.138 3.960 -0.058 0.000 0.273 12 G HA3 0.213 4.138 3.960 -0.058 0.000 0.273 12 G C -1.400 173.093 174.900 -0.678 0.000 1.305 12 G CA -0.898 44.136 45.100 -0.110 0.000 1.010 12 G HN -0.136 nan 8.290 nan 0.000 0.509 13 P HA -0.189 nan 4.420 nan 0.000 0.218 13 P C 1.745 178.536 177.300 -0.849 0.000 1.150 13 P CA 1.689 63.653 63.100 -1.894 0.000 0.841 13 P CB 0.129 31.150 31.700 -1.132 0.000 0.784 14 E N -1.548 118.366 120.200 -0.476 0.000 2.418 14 E HA -0.206 4.109 4.350 -0.058 0.000 0.197 14 E C 1.205 177.691 176.600 -0.189 0.000 1.026 14 E CA 1.181 57.413 56.400 -0.280 0.000 0.862 14 E CB -0.750 28.778 29.700 -0.287 0.000 0.799 14 E HN 0.449 nan 8.360 nan 0.000 0.518 15 H N -1.439 117.592 119.070 -0.064 0.000 2.729 15 H HA 0.044 4.565 4.556 -0.057 0.000 0.263 15 H C 1.137 176.568 175.328 0.172 0.000 0.961 15 H CA 0.137 56.230 56.048 0.074 0.000 1.217 15 H CB -0.006 29.804 29.762 0.081 0.000 1.447 15 H HN 0.195 nan 8.280 nan 0.000 0.496 16 W N 2.028 123.415 121.300 0.144 0.000 2.308 16 W HA -0.212 4.412 4.660 -0.061 0.000 0.301 16 W C 2.501 179.080 176.519 0.101 0.000 1.220 16 W CA 1.662 59.068 57.345 0.101 0.000 1.240 16 W CB -1.413 28.051 29.460 0.007 0.000 1.142 16 W HN 0.586 nan 8.180 nan 0.000 0.521 17 H N -0.694 118.540 119.070 0.273 0.000 2.489 17 H HA -0.070 4.451 4.556 -0.058 0.000 0.295 17 H C 1.810 177.204 175.328 0.109 0.000 1.082 17 H CA 1.993 58.140 56.048 0.165 0.000 1.295 17 H CB -0.627 29.189 29.762 0.089 0.000 1.380 17 H HN 0.039 nan 8.280 nan 0.000 0.548 18 K N 0.033 120.079 120.400 -0.590 0.000 2.103 18 K HA -0.075 4.210 4.320 -0.058 0.000 0.204 18 K C 1.234 177.703 176.600 -0.218 0.000 1.052 18 K CA 1.478 57.518 56.287 -0.412 0.000 0.945 18 K CB 0.261 32.552 32.500 -0.348 0.000 0.722 18 K HN 0.391 nan 8.250 nan 0.000 0.443 19 D N -0.916 119.357 120.400 -0.211 0.000 2.301 19 D HA 0.025 4.630 4.640 -0.058 0.000 0.206 19 D C -0.273 175.560 176.300 -0.777 0.000 0.979 19 D CA 0.745 54.457 54.000 -0.481 0.000 0.874 19 D CB 0.410 40.903 40.800 -0.512 0.000 0.968 19 D HN 0.069 nan 8.370 nan 0.000 0.510 20 F N 0.738 120.649 119.950 -0.065 0.000 2.660 20 F HA 0.281 4.771 4.527 -0.061 0.000 0.352 20 F C -1.711 174.093 175.800 0.006 0.000 1.257 20 F CA -1.973 55.992 58.000 -0.058 0.000 1.200 20 F CB 1.756 40.680 39.000 -0.126 0.000 1.473 20 F HN -0.247 nan 8.300 nan 0.000 0.561 21 P HA -0.265 nan 4.420 nan 0.000 0.219 21 P C 1.858 179.237 177.300 0.132 0.000 1.147 21 P CA 1.337 64.511 63.100 0.123 0.000 0.821 21 P CB 0.515 32.254 31.700 0.065 0.000 0.771 22 I N -0.449 120.200 120.570 0.131 0.000 2.756 22 I HA -0.100 4.035 4.170 -0.058 0.000 0.262 22 I C 2.093 178.276 176.117 0.111 0.000 1.225 22 I CA 0.628 61.989 61.300 0.102 0.000 1.472 22 I CB -0.712 37.336 38.000 0.080 0.000 1.094 22 I HN -0.150 nan 8.210 nan 0.000 0.454 23 A N -0.107 122.807 122.820 0.157 0.000 2.084 23 A HA -0.213 4.072 4.320 -0.058 0.000 0.221 23 A C 2.062 179.720 177.584 0.123 0.000 1.161 23 A CA 1.526 53.665 52.037 0.170 0.000 0.653 23 A CB -0.507 18.656 19.000 0.272 0.000 0.802 23 A HN 0.499 nan 8.150 nan 0.000 0.457 24 K N -0.307 120.155 120.400 0.103 0.000 2.440 24 K HA 0.223 4.508 4.320 -0.058 0.000 0.206 24 K C 0.974 177.602 176.600 0.046 0.000 1.025 24 K CA 0.106 56.424 56.287 0.052 0.000 1.135 24 K CB 0.576 33.091 32.500 0.025 0.000 0.856 24 K HN 0.394 nan 8.250 nan 0.000 0.502 25 G N 1.059 109.895 108.800 0.060 0.000 2.570 25 G HA2 -0.043 3.882 3.960 -0.058 0.000 0.276 25 G HA3 -0.043 3.882 3.960 -0.058 0.000 0.276 25 G C 0.560 175.491 174.900 0.052 0.000 1.346 25 G CA -0.317 44.815 45.100 0.054 0.000 1.034 25 G HN 0.106 nan 8.290 nan 0.000 0.512 26 E N -0.467 119.765 120.200 0.053 0.000 2.442 26 E HA 0.011 4.326 4.350 -0.058 0.000 0.195 26 E C 0.889 177.537 176.600 0.080 0.000 1.030 26 E CA 0.369 56.803 56.400 0.056 0.000 0.869 26 E CB 0.480 30.208 29.700 0.048 0.000 0.857 26 E HN 0.432 nan 8.360 nan 0.000 0.505 27 R N 1.232 121.790 120.500 0.096 0.000 2.795 27 R HA 0.220 4.525 4.340 -0.058 0.000 0.320 27 R C -0.121 176.276 176.300 0.162 0.000 1.223 27 R CA -0.256 55.928 56.100 0.139 0.000 1.305 27 R CB 0.770 31.145 30.300 0.126 0.000 1.318 27 R HN -0.093 nan 8.270 nan 0.000 0.636 28 Q N 0.681 120.566 119.800 0.142 0.000 2.230 28 Q HA 0.406 4.711 4.340 -0.058 0.000 0.248 28 Q C -0.192 175.905 176.000 0.161 0.000 0.915 28 Q CA 0.022 55.908 55.803 0.139 0.000 0.900 28 Q CB 2.187 30.983 28.738 0.095 0.000 1.229 28 Q HN 0.129 nan 8.270 nan 0.000 0.439 29 S N 2.375 118.166 115.700 0.152 0.000 2.566 29 S HA 0.675 5.109 4.470 -0.058 0.000 0.298 29 S C -2.321 172.256 174.600 -0.038 0.000 1.083 29 S CA -1.130 57.102 58.200 0.054 0.000 0.978 29 S CB 1.996 65.260 63.200 0.107 0.000 1.073 29 S HN 0.437 nan 8.310 nan 0.000 0.491 30 P HA 0.550 nan 4.420 nan 0.000 0.297 30 P C -0.972 176.135 177.300 -0.321 0.000 1.307 30 P CA -0.476 62.261 63.100 -0.605 0.000 0.773 30 P CB 0.564 31.648 31.700 -1.027 0.000 1.265 31 V N -4.521 115.189 119.914 -0.339 0.000 3.160 31 V HA 0.590 4.675 4.120 -0.058 0.000 0.310 31 V C -0.861 175.125 176.094 -0.179 0.000 1.181 31 V CA -1.077 61.081 62.300 -0.238 0.000 1.047 31 V CB 1.424 33.028 31.823 -0.364 0.000 1.068 31 V HN 0.449 nan 8.190 nan 0.000 0.441 32 D N 0.456 120.759 120.400 -0.163 0.000 2.255 32 D HA 0.486 5.091 4.640 -0.058 0.000 0.249 32 D C -0.572 175.601 176.300 -0.212 0.000 1.078 32 D CA -0.148 53.765 54.000 -0.145 0.000 0.896 32 D CB 1.163 41.893 40.800 -0.117 0.000 1.194 32 D HN 0.658 nan 8.370 nan 0.000 0.429 33 I N 3.091 123.505 120.570 -0.260 0.000 2.306 33 I HA 0.135 4.270 4.170 -0.058 0.000 0.288 33 I C -0.308 175.589 176.117 -0.367 0.000 1.036 33 I CA -0.632 60.417 61.300 -0.418 0.000 1.221 33 I CB 1.182 38.736 38.000 -0.744 0.000 1.385 33 I HN 0.345 nan 8.210 nan 0.000 0.472 34 D N 4.815 125.059 120.400 -0.260 0.000 2.393 34 D HA 0.036 4.641 4.640 -0.058 0.000 0.232 34 D C 1.488 177.671 176.300 -0.195 0.000 1.192 34 D CA -0.204 53.698 54.000 -0.163 0.000 0.882 34 D CB 1.120 41.882 40.800 -0.063 0.000 1.038 34 D HN 0.639 nan 8.370 nan 0.000 0.499 35 T N 1.034 115.424 114.554 -0.274 0.000 2.929 35 T HA -0.191 4.124 4.350 -0.058 0.000 0.271 35 T C 1.319 175.892 174.700 -0.211 0.000 1.085 35 T CA 1.008 62.981 62.100 -0.211 0.000 1.125 35 T CB -0.296 68.474 68.868 -0.163 0.000 0.874 35 T HN 0.488 nan 8.240 nan 0.000 0.494 36 H N 1.188 120.270 119.070 0.020 0.000 2.548 36 H HA 0.160 4.681 4.556 -0.058 0.000 0.268 36 H C 2.138 177.474 175.328 0.014 0.000 0.975 36 H CA 1.493 57.555 56.048 0.022 0.000 1.195 36 H CB 0.047 29.815 29.762 0.009 0.000 1.397 36 H HN 0.719 nan 8.280 nan 0.000 0.572 37 T N -2.912 111.688 114.554 0.077 0.000 3.016 37 T HA 0.449 4.764 4.350 -0.058 0.000 0.271 37 T C 0.979 175.693 174.700 0.023 0.000 0.968 37 T CA 0.004 62.132 62.100 0.047 0.000 0.891 37 T CB 0.147 69.034 68.868 0.031 0.000 1.149 37 T HN 0.248 nan 8.240 nan 0.000 0.524 38 A N 1.812 124.638 122.820 0.010 0.000 2.477 38 A HA 0.568 4.853 4.320 -0.058 0.000 0.246 38 A C 0.240 177.857 177.584 0.055 0.000 1.078 38 A CA -0.327 51.727 52.037 0.028 0.000 0.770 38 A CB 0.163 19.194 19.000 0.053 0.000 1.011 38 A HN 0.403 nan 8.150 nan 0.000 0.494 39 K N 2.418 122.852 120.400 0.057 0.000 2.253 39 K HA 0.301 4.586 4.320 -0.058 0.000 0.277 39 K C -0.807 175.829 176.600 0.061 0.000 1.053 39 K CA -0.394 55.925 56.287 0.053 0.000 0.892 39 K CB 0.185 32.704 32.500 0.031 0.000 1.102 39 K HN 0.553 nan 8.250 nan 0.000 0.469 40 Y N 3.597 123.844 120.300 -0.089 0.000 2.544 40 Y HA 0.189 4.703 4.550 -0.059 0.000 0.330 40 Y C -0.644 175.200 175.900 -0.093 0.000 1.136 40 Y CA -0.325 57.688 58.100 -0.145 0.000 1.417 40 Y CB 0.558 38.936 38.460 -0.137 0.000 1.229 40 Y HN 0.703 nan 8.280 nan 0.000 0.532 41 D N 9.199 129.377 120.400 -0.369 0.000 2.438 41 D HA 0.273 4.878 4.640 -0.058 0.000 0.257 41 D C -2.292 173.666 176.300 -0.570 0.000 1.148 41 D CA -2.358 51.381 54.000 -0.435 0.000 0.902 41 D CB 1.259 41.963 40.800 -0.160 0.000 1.062 41 D HN 0.383 nan 8.370 nan 0.000 0.518 42 P HA -0.056 nan 4.420 nan 0.000 0.242 42 P C 0.671 177.852 177.300 -0.198 0.000 1.198 42 P CA 0.383 63.173 63.100 -0.516 0.000 0.756 42 P CB -0.081 31.329 31.700 -0.484 0.000 0.911 43 S N -1.475 114.122 115.700 -0.172 0.000 2.582 43 S HA 0.182 4.617 4.470 -0.058 0.000 0.234 43 S C 0.342 174.921 174.600 -0.035 0.000 0.961 43 S CA -0.514 57.636 58.200 -0.083 0.000 0.953 43 S CB -0.765 62.388 63.200 -0.077 0.000 0.800 43 S HN -0.010 nan 8.310 nan 0.000 0.471 44 L N 2.925 124.137 121.223 -0.018 0.000 2.264 44 L HA 0.445 4.750 4.340 -0.058 0.000 0.289 44 L C 0.171 177.078 176.870 0.062 0.000 1.044 44 L CA -0.740 54.126 54.840 0.044 0.000 0.807 44 L CB 0.927 43.046 42.059 0.100 0.000 1.192 44 L HN 0.022 nan 8.230 nan 0.000 0.425 45 K N 3.494 123.924 120.400 0.048 0.000 2.469 45 K HA 0.131 4.416 4.320 -0.058 0.000 0.274 45 K C -2.287 174.354 176.600 0.068 0.000 0.983 45 K CA -1.488 54.821 56.287 0.038 0.000 0.974 45 K CB -0.138 32.370 32.500 0.014 0.000 0.913 45 K HN 0.212 nan 8.250 nan 0.000 0.493 46 P HA 0.034 nan 4.420 nan 0.000 0.269 46 P C 0.165 177.487 177.300 0.037 0.000 1.209 46 P CA -0.282 62.863 63.100 0.075 0.000 0.776 46 P CB 0.475 32.198 31.700 0.038 0.000 0.876 47 L N 1.857 123.110 121.223 0.050 0.000 2.453 47 L HA 0.128 4.433 4.340 -0.058 0.000 0.272 47 L C 0.400 177.201 176.870 -0.115 0.000 1.182 47 L CA 0.647 55.427 54.840 -0.100 0.000 0.858 47 L CB 0.447 42.401 42.059 -0.175 0.000 1.120 47 L HN 0.370 nan 8.230 nan 0.000 0.474 48 S N 3.648 119.252 115.700 -0.161 0.000 2.640 48 S HA 0.473 4.907 4.470 -0.058 0.000 0.320 48 S C -0.768 173.694 174.600 -0.230 0.000 1.097 48 S CA -0.603 57.502 58.200 -0.158 0.000 1.092 48 S CB 0.921 64.051 63.200 -0.115 0.000 0.988 48 S HN 0.344 nan 8.310 nan 0.000 0.470 49 V N 4.962 124.705 119.914 -0.285 0.000 2.328 49 V HA 0.483 4.568 4.120 -0.058 0.000 0.278 49 V C -0.215 175.627 176.094 -0.421 0.000 1.021 49 V CA -0.625 61.387 62.300 -0.481 0.000 0.838 49 V CB 1.388 32.839 31.823 -0.620 0.000 0.999 49 V HN 0.862 nan 8.190 nan 0.000 0.447 50 S N 5.093 120.601 115.700 -0.321 0.000 2.406 50 S HA 0.434 4.869 4.470 -0.058 0.000 0.224 50 S C -0.402 174.245 174.600 0.078 0.000 1.426 50 S CA -0.424 57.703 58.200 -0.120 0.000 1.179 50 S CB 0.087 63.254 63.200 -0.055 0.000 1.042 50 S HN 0.631 nan 8.310 nan 0.000 0.479 51 Y N 1.401 121.675 120.300 -0.043 0.000 2.683 51 Y HA 0.175 4.692 4.550 -0.056 0.000 0.297 51 Y C 0.888 176.771 175.900 -0.028 0.000 1.147 51 Y CA -1.909 56.165 58.100 -0.043 0.000 1.274 51 Y CB -1.178 37.246 38.460 -0.060 0.000 1.143 51 Y HN 0.489 nan 8.280 nan 0.000 0.527 52 D N -0.061 120.409 120.400 0.116 0.000 2.104 52 D HA -0.228 4.377 4.640 -0.058 0.000 0.194 52 D C 1.484 177.818 176.300 0.057 0.000 0.994 52 D CA 1.184 55.221 54.000 0.062 0.000 0.830 52 D CB 0.029 40.847 40.800 0.031 0.000 0.959 52 D HN 0.133 nan 8.370 nan 0.000 0.452 53 Q N 0.472 120.309 119.800 0.062 0.000 2.211 53 Q HA 0.376 4.681 4.340 -0.058 0.000 0.231 53 Q C -0.577 175.466 176.000 0.073 0.000 0.865 53 Q CA -0.390 55.447 55.803 0.055 0.000 0.997 53 Q CB 0.013 28.777 28.738 0.044 0.000 1.101 53 Q HN 0.260 nan 8.270 nan 0.000 0.468 54 A N 0.070 122.941 122.820 0.085 0.000 2.555 54 A HA 0.301 4.586 4.320 -0.058 0.000 0.233 54 A C -0.166 177.521 177.584 0.172 0.000 1.060 54 A CA 0.608 52.711 52.037 0.109 0.000 0.759 54 A CB 0.239 19.271 19.000 0.054 0.000 0.995 54 A HN 0.340 nan 8.150 nan 0.000 0.506 55 T N 2.227 116.944 114.554 0.273 0.000 3.038 55 T HA 0.429 4.744 4.350 -0.058 0.000 0.344 55 T C -0.016 174.786 174.700 0.170 0.000 1.054 55 T CA -0.041 62.175 62.100 0.193 0.000 1.092 55 T CB 0.530 69.471 68.868 0.123 0.000 1.031 55 T HN 0.967 nan 8.240 nan 0.000 0.482 56 S N 2.973 118.642 115.700 -0.052 0.000 2.603 56 S HA 0.627 5.062 4.470 -0.058 0.000 0.268 56 S C 0.876 175.347 174.600 -0.215 0.000 1.317 56 S CA -0.840 57.030 58.200 -0.550 0.000 1.012 56 S CB 1.113 64.017 63.200 -0.494 0.000 0.926 56 S HN 0.538 nan 8.310 nan 0.000 0.539 57 L N 0.322 121.419 121.223 -0.209 0.000 2.777 57 L HA 0.436 4.741 4.340 -0.058 0.000 0.172 57 L C 0.774 177.636 176.870 -0.014 0.000 1.179 57 L CA -0.179 54.620 54.840 -0.068 0.000 0.859 57 L CB -0.039 41.997 42.059 -0.039 0.000 1.269 57 L HN 0.626 nan 8.230 nan 0.000 0.511 58 R N -0.451 120.038 120.500 -0.018 0.000 2.817 58 R HA 0.626 4.931 4.340 -0.058 0.000 0.268 58 R C -1.405 174.868 176.300 -0.045 0.000 1.027 58 R CA -0.727 55.387 56.100 0.024 0.000 0.928 58 R CB 2.514 32.815 30.300 0.001 0.000 1.228 58 R HN -0.031 nan 8.270 nan 0.000 0.469 59 I N 1.488 121.989 120.570 -0.115 0.000 2.474 59 I HA 0.569 4.703 4.170 -0.058 0.000 0.294 59 I C -1.577 174.465 176.117 -0.125 0.000 1.005 59 I CA -1.120 60.016 61.300 -0.273 0.000 1.113 59 I CB 1.790 39.342 38.000 -0.745 0.000 1.289 59 I HN 0.611 nan 8.210 nan 0.000 0.436 60 L N 7.165 128.357 121.223 -0.051 0.000 2.424 60 L HA 0.571 4.876 4.340 -0.058 0.000 0.258 60 L C -1.695 175.199 176.870 0.040 0.000 0.995 60 L CA -0.475 54.359 54.840 -0.010 0.000 0.821 60 L CB 2.024 44.079 42.059 -0.007 0.000 1.383 60 L HN 0.622 nan 8.230 nan 0.000 0.410 61 N N 2.191 120.907 118.700 0.028 0.000 2.546 61 N HA 0.226 4.931 4.740 -0.058 0.000 0.238 61 N C -0.477 175.044 175.510 0.018 0.000 0.984 61 N CA -0.421 52.656 53.050 0.047 0.000 0.935 61 N CB 0.635 39.141 38.487 0.033 0.000 1.122 61 N HN 0.777 nan 8.380 nan 0.000 0.510 62 N N 2.932 121.652 118.700 0.032 0.000 2.314 62 N HA 0.130 4.835 4.740 -0.058 0.000 0.200 62 N C 1.022 176.482 175.510 -0.083 0.000 1.135 62 N CA 0.440 53.498 53.050 0.013 0.000 0.835 62 N CB -0.072 38.465 38.487 0.083 0.000 0.989 62 N HN 0.630 nan 8.380 nan 0.000 0.478 63 G N -0.434 108.308 108.800 -0.095 0.000 2.175 63 G HA2 -0.314 3.611 3.960 -0.058 0.000 0.244 63 G HA3 -0.314 3.611 3.960 -0.058 0.000 0.244 63 G C 0.498 175.196 174.900 -0.336 0.000 0.982 63 G CA 0.587 45.548 45.100 -0.232 0.000 0.641 63 G HN 0.608 nan 8.290 nan 0.000 0.527 64 H N -0.288 118.839 119.070 0.094 0.000 3.205 64 H HA 0.675 5.216 4.556 -0.024 0.000 0.252 64 H C 1.033 176.512 175.328 0.253 0.000 1.015 64 H CA 1.127 57.295 56.048 0.199 0.000 1.192 64 H CB 1.116 30.919 29.762 0.070 0.000 1.474 64 H HN 1.174 nan 8.280 nan 0.000 0.484 65 A N 0.316 123.257 122.820 0.202 0.000 2.452 65 A HA 0.390 4.675 4.320 -0.058 0.000 0.294 65 A C -1.658 175.953 177.584 0.045 0.000 1.010 65 A CA -0.907 51.158 52.037 0.047 0.000 0.613 65 A CB -0.187 18.725 19.000 -0.146 0.000 1.363 65 A HN 0.205 nan 8.150 nan 0.000 0.463 66 F N 0.495 120.459 119.950 0.023 0.000 2.385 66 F HA 0.798 5.280 4.527 -0.075 0.000 0.336 66 F C -0.216 175.586 175.800 0.003 0.000 1.100 66 F CA -0.557 57.433 58.000 -0.017 0.000 1.116 66 F CB 0.899 39.871 39.000 -0.047 0.000 1.166 66 F HN 0.449 nan 8.300 nan 0.000 0.511 67 N N 2.175 120.975 118.700 0.166 0.000 2.352 67 N HA 0.490 5.195 4.740 -0.058 0.000 0.291 67 N C -1.707 173.857 175.510 0.090 0.000 1.040 67 N CA -0.810 52.298 53.050 0.098 0.000 0.864 67 N CB 2.391 40.916 38.487 0.063 0.000 1.440 67 N HN 0.519 nan 8.380 nan 0.000 0.483 68 V N 1.449 121.428 119.914 0.108 0.000 2.364 68 V HA 0.285 4.370 4.120 -0.058 0.000 0.272 68 V C 0.166 176.297 176.094 0.061 0.000 1.036 68 V CA -0.553 61.745 62.300 -0.004 0.000 0.880 68 V CB 0.946 32.777 31.823 0.014 0.000 0.991 68 V HN 0.577 nan 8.190 nan 0.000 0.460 69 E N 3.206 123.375 120.200 -0.051 0.000 2.266 69 E HA 0.526 4.841 4.350 -0.058 0.000 0.277 69 E C -1.230 175.282 176.600 -0.146 0.000 1.018 69 E CA -0.173 56.231 56.400 0.007 0.000 0.840 69 E CB 1.877 31.574 29.700 -0.006 0.000 1.082 69 E HN 0.476 nan 8.360 nan 0.000 0.395 70 F N 0.511 120.492 119.950 0.052 0.000 2.561 70 F HA 0.115 4.607 4.527 -0.058 0.000 0.321 70 F C 0.486 176.325 175.800 0.065 0.000 1.065 70 F CA -1.102 56.934 58.000 0.059 0.000 0.934 70 F CB 1.243 40.258 39.000 0.024 0.000 1.215 70 F HN 0.201 nan 8.300 nan 0.000 0.471 71 D N 1.677 122.219 120.400 0.236 0.000 2.344 71 D HA 0.064 4.669 4.640 -0.058 0.000 0.253 71 D C 0.135 176.557 176.300 0.203 0.000 1.255 71 D CA -0.161 53.944 54.000 0.174 0.000 0.894 71 D CB 0.325 41.199 40.800 0.123 0.000 1.067 71 D HN 0.497 nan 8.370 nan 0.000 0.492 72 D N 1.296 121.836 120.400 0.234 0.000 2.427 72 D HA -0.069 4.536 4.640 -0.058 0.000 0.224 72 D C 1.121 177.587 176.300 0.276 0.000 1.157 72 D CA -0.077 54.083 54.000 0.266 0.000 0.828 72 D CB -0.305 40.773 40.800 0.464 0.000 0.974 72 D HN 0.252 nan 8.370 nan 0.000 0.498 73 S N -1.117 114.704 115.700 0.201 0.000 2.447 73 S HA -0.104 4.331 4.470 -0.058 0.000 0.233 73 S C 0.941 175.622 174.600 0.135 0.000 1.006 73 S CA 0.477 58.783 58.200 0.176 0.000 0.957 73 S CB -0.106 63.167 63.200 0.122 0.000 0.773 73 S HN 0.331 nan 8.310 nan 0.000 0.507 74 Q N -0.253 119.606 119.800 0.098 0.000 2.587 74 Q HA 0.343 4.648 4.340 -0.058 0.000 0.293 74 Q C -1.542 174.466 176.000 0.013 0.000 1.083 74 Q CA -0.856 54.978 55.803 0.052 0.000 0.792 74 Q CB 1.400 30.166 28.738 0.047 0.000 1.484 74 Q HN 0.070 nan 8.270 nan 0.000 0.446 75 D N 1.278 121.671 120.400 -0.012 0.000 2.982 75 D HA 0.060 4.665 4.640 -0.058 0.000 0.238 75 D C 0.276 176.574 176.300 -0.003 0.000 1.168 75 D CA 0.489 54.467 54.000 -0.036 0.000 0.947 75 D CB 0.242 41.014 40.800 -0.047 0.000 1.147 75 D HN 0.246 nan 8.370 nan 0.000 0.450 76 K N 0.025 120.436 120.400 0.019 0.000 2.137 76 K HA 0.151 4.436 4.320 -0.058 0.000 0.202 76 K C 0.666 177.301 176.600 0.057 0.000 1.052 76 K CA 0.474 56.786 56.287 0.041 0.000 0.961 76 K CB 0.582 33.117 32.500 0.058 0.000 0.741 76 K HN 0.067 nan 8.250 nan 0.000 0.452 77 A N 1.635 124.483 122.820 0.048 0.000 2.466 77 A HA 0.457 4.742 4.320 -0.058 0.000 0.291 77 A C -0.516 177.153 177.584 0.141 0.000 1.234 77 A CA -0.729 51.368 52.037 0.101 0.000 0.752 77 A CB 0.651 19.570 19.000 -0.134 0.000 1.153 77 A HN 0.009 nan 8.150 nan 0.000 0.458 78 V N 0.096 120.129 119.914 0.197 0.000 3.126 78 V HA 0.940 5.025 4.120 -0.058 0.000 0.314 78 V C -1.132 175.005 176.094 0.070 0.000 1.138 78 V CA -1.094 61.282 62.300 0.127 0.000 1.034 78 V CB 1.837 33.661 31.823 0.002 0.000 1.075 78 V HN 0.840 nan 8.190 nan 0.000 0.442 79 L N 1.649 122.841 121.223 -0.051 0.000 2.385 79 L HA 0.818 5.123 4.340 -0.058 0.000 0.273 79 L C -0.317 176.463 176.870 -0.149 0.000 0.990 79 L CA 0.038 54.732 54.840 -0.243 0.000 0.821 79 L CB 1.526 43.206 42.059 -0.631 0.000 1.279 79 L HN 0.985 nan 8.230 nan 0.000 0.412 80 K N 2.282 122.585 120.400 -0.161 0.000 2.367 80 K HA 0.879 5.164 4.320 -0.058 0.000 0.272 80 K C -0.439 176.080 176.600 -0.135 0.000 1.046 80 K CA -0.630 55.598 56.287 -0.098 0.000 0.895 80 K CB 1.796 34.259 32.500 -0.061 0.000 1.512 80 K HN 0.855 nan 8.250 nan 0.000 0.433 81 G N -0.133 108.613 108.800 -0.089 0.000 2.632 81 G HA2 0.094 4.019 3.960 -0.058 0.000 0.224 81 G HA3 0.094 4.019 3.960 -0.058 0.000 0.224 81 G C 0.473 175.314 174.900 -0.097 0.000 1.341 81 G CA 0.014 45.067 45.100 -0.079 0.000 0.880 81 G HN 1.287 nan 8.290 nan 0.000 0.566 82 G N -0.482 108.287 108.800 -0.052 0.000 2.652 82 G HA2 -0.075 3.850 3.960 -0.058 0.000 0.318 82 G HA3 -0.075 3.850 3.960 -0.058 0.000 0.318 82 G C -0.309 174.598 174.900 0.011 0.000 1.295 82 G CA 1.923 47.019 45.100 -0.006 0.000 0.999 82 G HN 1.572 nan 8.290 nan 0.000 0.548 83 P HA 0.268 nan 4.420 nan 0.000 0.255 83 P C 0.705 177.979 177.300 -0.044 0.000 1.248 83 P CA 0.189 63.291 63.100 0.002 0.000 0.807 83 P CB 0.015 31.736 31.700 0.035 0.000 1.150 84 L N 0.308 121.472 121.223 -0.097 0.000 2.371 84 L HA 0.337 4.642 4.340 -0.058 0.000 0.272 84 L C 0.527 177.419 176.870 0.036 0.000 1.124 84 L CA 0.048 54.849 54.840 -0.064 0.000 0.816 84 L CB 0.384 42.335 42.059 -0.181 0.000 1.129 84 L HN -0.179 nan 8.230 nan 0.000 0.448 85 D N 1.785 122.257 120.400 0.120 0.000 2.408 85 D HA 0.518 5.123 4.640 -0.058 0.000 0.243 85 D C 0.286 176.626 176.300 0.066 0.000 1.075 85 D CA 0.562 54.603 54.000 0.068 0.000 0.832 85 D CB 2.065 42.890 40.800 0.042 0.000 1.162 85 D HN 0.755 nan 8.370 nan 0.000 0.515 86 G N 2.370 111.172 108.800 0.003 0.000 2.587 86 G HA2 -0.172 3.753 3.960 -0.058 0.000 0.212 86 G HA3 -0.172 3.753 3.960 -0.058 0.000 0.212 86 G C -0.502 174.368 174.900 -0.051 0.000 1.327 86 G CA -0.708 44.348 45.100 -0.074 0.000 0.898 86 G HN 0.441 nan 8.290 nan 0.000 0.551 87 T N 0.542 114.994 114.554 -0.170 0.000 2.823 87 T HA 0.635 4.950 4.350 -0.058 0.000 0.279 87 T C -1.155 173.370 174.700 -0.292 0.000 0.998 87 T CA -0.011 62.005 62.100 -0.141 0.000 0.994 87 T CB 1.403 70.177 68.868 -0.156 0.000 0.960 87 T HN 0.511 nan 8.240 nan 0.000 0.448 88 Y N 1.461 121.639 120.300 -0.203 0.000 2.331 88 Y HA 0.468 4.983 4.550 -0.060 0.000 0.334 88 Y C 0.691 176.452 175.900 -0.231 0.000 0.960 88 Y CA -0.982 56.985 58.100 -0.221 0.000 1.130 88 Y CB 1.351 39.715 38.460 -0.159 0.000 1.164 88 Y HN 0.352 nan 8.280 nan 0.000 0.458 89 R N 2.825 123.091 120.500 -0.389 0.000 2.254 89 R HA 0.344 4.649 4.340 -0.058 0.000 0.318 89 R C -0.915 175.271 176.300 -0.190 0.000 1.031 89 R CA -1.033 54.830 56.100 -0.396 0.000 0.905 89 R CB 0.897 30.709 30.300 -0.814 0.000 1.050 89 R HN 0.585 nan 8.270 nan 0.000 0.456 90 L N 4.984 126.168 121.223 -0.064 0.000 2.462 90 L HA 0.078 4.383 4.340 -0.058 0.000 0.272 90 L C 0.460 177.235 176.870 -0.159 0.000 1.166 90 L CA 0.902 55.538 54.840 -0.339 0.000 0.880 90 L CB 0.503 42.199 42.059 -0.604 0.000 1.142 90 L HN 0.818 nan 8.230 nan 0.000 0.473 91 I N 2.808 123.351 120.570 -0.044 0.000 3.718 91 I HA 0.213 4.348 4.170 -0.058 0.000 0.297 91 I C -0.006 176.204 176.117 0.156 0.000 1.220 91 I CA 0.060 61.453 61.300 0.155 0.000 1.381 91 I CB 0.305 38.460 38.000 0.258 0.000 1.238 91 I HN 0.870 nan 8.210 nan 0.000 0.448 92 Q N 0.689 120.525 119.800 0.059 0.000 2.522 92 Q HA 0.546 4.851 4.340 -0.058 0.000 0.285 92 Q C -1.794 174.258 176.000 0.087 0.000 0.982 92 Q CA -0.783 55.118 55.803 0.163 0.000 0.805 92 Q CB 2.091 30.886 28.738 0.095 0.000 1.457 92 Q HN 0.220 nan 8.270 nan 0.000 0.394 93 I N 3.065 123.739 120.570 0.174 0.000 2.533 93 I HA 0.502 4.637 4.170 -0.058 0.000 0.290 93 I C -0.653 175.453 176.117 -0.019 0.000 1.056 93 I CA -0.708 60.625 61.300 0.054 0.000 1.057 93 I CB 1.819 39.947 38.000 0.214 0.000 1.240 93 I HN 0.786 nan 8.210 nan 0.000 0.423 94 H N 4.934 123.924 119.070 -0.133 0.000 2.960 94 H HA 0.695 5.219 4.556 -0.054 0.000 0.338 94 H C -1.696 173.275 175.328 -0.594 0.000 1.261 94 H CA -1.241 54.495 56.048 -0.520 0.000 1.136 94 H CB 2.594 32.154 29.762 -0.337 0.000 1.875 94 H HN 0.542 nan 8.280 nan 0.000 0.550 95 M N 1.625 120.783 119.600 -0.738 0.000 2.393 95 M HA 0.315 4.760 4.480 -0.058 0.000 0.299 95 M C -1.823 174.253 176.300 -0.374 0.000 1.103 95 M CA -0.635 54.373 55.300 -0.486 0.000 0.910 95 M CB 2.392 34.717 32.600 -0.457 0.000 1.659 95 M HN 0.656 nan 8.290 nan 0.000 0.445 96 H N 2.958 121.989 119.070 -0.065 0.000 2.476 96 H HA 0.636 5.160 4.556 -0.052 0.000 0.328 96 H C -1.231 174.126 175.328 0.048 0.000 1.073 96 H CA -0.393 55.684 56.048 0.048 0.000 1.229 96 H CB 2.103 31.917 29.762 0.087 0.000 1.432 96 H HN 0.551 nan 8.280 nan 0.000 0.477 97 V N 2.391 122.421 119.914 0.195 0.000 3.078 97 V HA 0.705 4.790 4.120 -0.058 0.000 0.311 97 V C -0.005 176.233 176.094 0.240 0.000 1.138 97 V CA -0.460 61.935 62.300 0.158 0.000 1.007 97 V CB 2.433 34.326 31.823 0.116 0.000 1.045 97 V HN 0.901 nan 8.190 nan 0.000 0.432 98 G N 1.205 110.112 108.800 0.179 0.000 2.613 98 G HA2 0.486 4.411 3.960 -0.058 0.000 0.303 98 G HA3 0.486 4.411 3.960 -0.058 0.000 0.303 98 G C 0.686 175.696 174.900 0.183 0.000 1.312 98 G CA 0.287 45.533 45.100 0.243 0.000 1.036 98 G HN 1.170 nan 8.290 nan 0.000 0.513 99 S N -1.593 114.219 115.700 0.186 0.000 2.503 99 S HA 0.335 4.769 4.470 -0.058 0.000 0.215 99 S C 0.557 175.216 174.600 0.099 0.000 1.003 99 S CA -0.088 58.188 58.200 0.127 0.000 0.910 99 S CB -0.152 63.122 63.200 0.124 0.000 0.790 99 S HN 0.290 nan 8.310 nan 0.000 0.514 100 L N 1.227 122.510 121.223 0.099 0.000 2.388 100 L HA 0.505 4.810 4.340 -0.058 0.000 0.264 100 L C -0.085 176.813 176.870 0.046 0.000 0.998 100 L CA -0.896 53.984 54.840 0.066 0.000 0.817 100 L CB 1.698 43.792 42.059 0.059 0.000 1.338 100 L HN -0.188 nan 8.230 nan 0.000 0.414 101 D N 1.799 122.220 120.400 0.035 0.000 2.228 101 D HA -0.137 4.468 4.640 -0.058 0.000 0.203 101 D C 1.780 178.069 176.300 -0.017 0.000 0.988 101 D CA 1.597 55.610 54.000 0.023 0.000 0.864 101 D CB 0.082 40.895 40.800 0.022 0.000 0.928 101 D HN 0.822 nan 8.370 nan 0.000 0.469 102 G N -0.451 108.331 108.800 -0.029 0.000 3.026 102 G HA2 0.009 3.934 3.960 -0.058 0.000 0.208 102 G HA3 0.009 3.934 3.960 -0.058 0.000 0.208 102 G C 0.330 175.162 174.900 -0.113 0.000 1.169 102 G CA -0.009 45.046 45.100 -0.075 0.000 0.788 102 G HN 0.383 nan 8.290 nan 0.000 0.533 103 Q N -3.479 116.260 119.800 -0.102 0.000 2.534 103 Q HA 0.603 4.908 4.340 -0.058 0.000 0.290 103 Q C 0.114 175.966 176.000 -0.247 0.000 0.991 103 Q CA -0.527 55.140 55.803 -0.227 0.000 0.783 103 Q CB 1.446 30.124 28.738 -0.100 0.000 1.470 103 Q HN 0.393 nan 8.270 nan 0.000 0.406 104 G N 0.552 108.970 108.800 -0.636 0.000 3.345 104 G HA2 -0.178 3.747 3.960 -0.058 0.000 0.199 104 G HA3 -0.178 3.747 3.960 -0.058 0.000 0.199 104 G C 0.098 174.754 174.900 -0.406 0.000 1.057 104 G CA 0.065 44.904 45.100 -0.434 0.000 0.865 104 G HN 1.167 nan 8.290 nan 0.000 0.449 105 S N 0.514 116.039 115.700 -0.292 0.000 2.593 105 S HA 0.583 5.018 4.470 -0.058 0.000 0.269 105 S C 0.840 175.360 174.600 -0.134 0.000 1.334 105 S CA 0.660 58.851 58.200 -0.015 0.000 1.015 105 S CB 1.978 65.341 63.200 0.272 0.000 0.912 105 S HN 0.377 nan 8.310 nan 0.000 0.541 106 E N 0.432 120.667 120.200 0.058 0.000 2.099 106 E HA 0.045 4.360 4.350 -0.058 0.000 0.191 106 E C -0.109 176.451 176.600 -0.067 0.000 0.962 106 E CA 0.472 56.871 56.400 -0.000 0.000 0.826 106 E CB -0.084 29.576 29.700 -0.067 0.000 0.788 106 E HN 0.762 nan 8.360 nan 0.000 0.461 107 H N 0.505 119.663 119.070 0.148 0.000 2.551 107 H HA 0.191 4.712 4.556 -0.059 0.000 0.358 107 H C 0.081 175.520 175.328 0.184 0.000 1.151 107 H CA 0.301 56.437 56.048 0.147 0.000 1.374 107 H CB 1.175 31.068 29.762 0.218 0.000 1.473 107 H HN -0.010 nan 8.280 nan 0.000 0.574 108 T N -1.060 113.572 114.554 0.130 0.000 2.906 108 T HA 0.629 4.944 4.350 -0.058 0.000 0.295 108 T C -1.014 173.627 174.700 -0.098 0.000 1.075 108 T CA -1.000 61.077 62.100 -0.039 0.000 1.005 108 T CB 1.178 69.983 68.868 -0.105 0.000 1.136 108 T HN 0.278 nan 8.240 nan 0.000 0.498 109 V N 2.036 121.853 119.914 -0.161 0.000 2.407 109 V HA 0.385 4.470 4.120 -0.058 0.000 0.291 109 V C -0.646 175.352 176.094 -0.160 0.000 1.018 109 V CA -0.783 61.398 62.300 -0.199 0.000 0.842 109 V CB 0.864 32.616 31.823 -0.119 0.000 0.996 109 V HN 1.117 nan 8.190 nan 0.000 0.426 110 D N 4.984 125.291 120.400 -0.155 0.000 2.697 110 D HA -0.175 4.430 4.640 -0.058 0.000 0.238 110 D C 1.095 177.342 176.300 -0.088 0.000 1.152 110 D CA 0.803 54.750 54.000 -0.087 0.000 0.666 110 D CB -0.432 40.338 40.800 -0.050 0.000 1.037 110 D HN 0.818 nan 8.370 nan 0.000 0.423 111 K N -2.606 117.733 120.400 -0.102 0.000 3.548 111 K HA -0.264 4.021 4.320 -0.058 0.000 0.310 111 K C 0.615 177.131 176.600 -0.140 0.000 1.282 111 K CA 1.278 57.504 56.287 -0.102 0.000 1.008 111 K CB -0.930 31.527 32.500 -0.071 0.000 1.265 111 K HN 0.506 nan 8.250 nan 0.000 0.430 112 K N 2.532 122.824 120.400 -0.181 0.000 2.322 112 K HA 0.132 4.417 4.320 -0.058 0.000 0.283 112 K C -0.280 176.108 176.600 -0.355 0.000 1.042 112 K CA 0.232 56.356 56.287 -0.272 0.000 0.958 112 K CB 0.477 32.781 32.500 -0.326 0.000 0.984 112 K HN 0.038 nan 8.250 nan 0.000 0.473 113 K N 3.223 123.405 120.400 -0.363 0.000 2.138 113 K HA 0.237 4.522 4.320 -0.058 0.000 0.263 113 K C -0.756 175.580 176.600 -0.439 0.000 0.965 113 K CA -0.611 55.463 56.287 -0.354 0.000 0.868 113 K CB 0.980 33.266 32.500 -0.356 0.000 1.083 113 K HN 0.359 nan 8.250 nan 0.000 0.443 114 Y N -0.024 120.116 120.300 -0.265 0.000 2.432 114 Y HA 0.206 4.720 4.550 -0.059 0.000 0.322 114 Y C 1.390 177.229 175.900 -0.102 0.000 1.246 114 Y CA -0.246 57.757 58.100 -0.162 0.000 1.268 114 Y CB 1.238 39.629 38.460 -0.115 0.000 1.276 114 Y HN 0.759 nan 8.280 nan 0.000 0.499 115 A N 1.158 124.048 122.820 0.116 0.000 2.070 115 A HA 0.300 4.585 4.320 -0.058 0.000 0.220 115 A C 0.776 178.411 177.584 0.086 0.000 1.159 115 A CA 1.721 53.802 52.037 0.073 0.000 0.656 115 A CB -0.586 18.473 19.000 0.098 0.000 0.800 115 A HN 0.801 nan 8.150 nan 0.000 0.453 116 A N -1.939 120.966 122.820 0.143 0.000 2.544 116 A HA 0.642 4.927 4.320 -0.058 0.000 0.291 116 A C -1.048 176.641 177.584 0.174 0.000 1.055 116 A CA -0.207 51.901 52.037 0.118 0.000 0.651 116 A CB 0.566 19.606 19.000 0.068 0.000 1.296 116 A HN 0.220 nan 8.150 nan 0.000 0.431 117 E N 0.353 120.620 120.200 0.112 0.000 2.278 117 E HA 0.519 4.834 4.350 -0.058 0.000 0.272 117 E C -1.914 174.641 176.600 -0.075 0.000 0.890 117 E CA -0.665 55.775 56.400 0.066 0.000 0.770 117 E CB 1.434 31.201 29.700 0.112 0.000 1.212 117 E HN 0.504 nan 8.360 nan 0.000 0.415 118 L N 3.936 125.124 121.223 -0.059 0.000 2.312 118 L HA 0.383 4.688 4.340 -0.058 0.000 0.281 118 L C -0.779 176.103 176.870 0.020 0.000 1.070 118 L CA -0.153 54.644 54.840 -0.072 0.000 0.805 118 L CB 0.919 42.983 42.059 0.008 0.000 1.174 118 L HN 0.645 nan 8.230 nan 0.000 0.434 119 H N 4.544 123.546 119.070 -0.114 0.000 2.708 119 H HA 0.423 4.943 4.556 -0.060 0.000 0.320 119 H C -0.970 174.226 175.328 -0.220 0.000 0.991 119 H CA -0.940 55.042 56.048 -0.110 0.000 1.243 119 H CB 1.474 31.157 29.762 -0.132 0.000 1.446 119 H HN 0.291 nan 8.280 nan 0.000 0.502 120 L N 4.787 126.038 121.223 0.048 0.000 2.264 120 L HA 0.196 4.501 4.340 -0.058 0.000 0.287 120 L C -0.385 176.407 176.870 -0.129 0.000 1.039 120 L CA -0.445 54.360 54.840 -0.058 0.000 0.829 120 L CB 1.135 43.233 42.059 0.065 0.000 1.211 120 L HN 0.400 nan 8.230 nan 0.000 0.427 121 V N 3.343 123.142 119.914 -0.192 0.000 2.432 121 V HA 0.305 4.390 4.120 -0.058 0.000 0.271 121 V C -0.248 175.733 176.094 -0.188 0.000 1.046 121 V CA -0.519 61.736 62.300 -0.074 0.000 0.945 121 V CB 0.373 32.252 31.823 0.092 0.000 0.992 121 V HN 0.656 nan 8.190 nan 0.000 0.471 122 H N 3.509 122.650 119.070 0.119 0.000 2.747 122 H HA 0.691 5.214 4.556 -0.056 0.000 0.371 122 H C -0.667 174.884 175.328 0.373 0.000 1.161 122 H CA -0.716 55.428 56.048 0.161 0.000 1.167 122 H CB 1.688 31.487 29.762 0.061 0.000 1.732 122 H HN 0.789 nan 8.280 nan 0.000 0.544 123 W N 0.880 122.423 121.300 0.405 0.000 2.915 123 W HA 0.418 5.042 4.660 -0.059 0.000 0.337 123 W C -0.883 175.675 176.519 0.065 0.000 1.102 123 W CA -0.913 56.612 57.345 0.299 0.000 1.224 123 W CB 1.044 30.664 29.460 0.265 0.000 1.416 123 W HN 0.435 nan 8.180 nan 0.000 0.503 124 N N 3.245 121.961 118.700 0.027 0.000 2.434 124 N HA -0.020 4.685 4.740 -0.058 0.000 0.268 124 N C 0.685 176.087 175.510 -0.180 0.000 1.256 124 N CA 0.752 53.462 53.050 -0.566 0.000 0.914 124 N CB 0.874 39.105 38.487 -0.428 0.000 1.088 124 N HN 0.534 nan 8.380 nan 0.000 0.478 128 Y N 0.816 121.172 120.300 0.093 0.000 2.557 128 Y HA 0.345 4.860 4.550 -0.059 0.000 0.247 128 Y C 1.651 177.597 175.900 0.078 0.000 1.164 128 Y CA 0.347 58.491 58.100 0.074 0.000 1.218 128 Y CB 1.358 39.845 38.460 0.045 0.000 1.210 128 Y HN 0.395 nan 8.280 nan 0.000 0.529 129 G N 0.912 109.886 108.800 0.289 0.000 2.990 129 G HA2 -0.339 3.586 3.960 -0.058 0.000 0.225 129 G HA3 -0.339 3.586 3.960 -0.058 0.000 0.225 129 G C -0.050 174.882 174.900 0.054 0.000 1.304 129 G CA 0.770 45.985 45.100 0.193 0.000 0.816 129 G HN 0.472 nan 8.290 nan 0.000 0.528 130 D N -1.879 118.329 120.400 -0.321 0.000 2.639 130 D HA 0.549 5.154 4.640 -0.058 0.000 0.271 130 D C 0.540 176.172 176.300 -1.112 0.000 1.254 130 D CA -0.213 53.218 54.000 -0.948 0.000 0.810 130 D CB -0.097 40.466 40.800 -0.396 0.000 1.351 130 D HN 0.300 nan 8.370 nan 0.000 0.427 131 F N 0.973 120.055 119.950 -1.446 0.000 2.091 131 F HA 0.021 4.516 4.527 -0.054 0.000 0.299 131 F C 2.267 177.825 175.800 -0.403 0.000 1.103 131 F CA 2.741 60.197 58.000 -0.907 0.000 1.228 131 F CB -0.509 38.114 39.000 -0.630 0.000 0.984 131 F HN 0.535 nan 8.300 nan 0.000 0.477 132 G N 0.247 108.932 108.800 -0.191 0.000 2.469 132 G HA2 -0.278 3.647 3.960 -0.058 0.000 0.219 132 G HA3 -0.278 3.647 3.960 -0.058 0.000 0.219 132 G C 1.741 176.498 174.900 -0.239 0.000 1.150 132 G CA 1.024 46.029 45.100 -0.158 0.000 0.763 132 G HN 0.337 nan 8.290 nan 0.000 0.561 133 K N 0.553 120.807 120.400 -0.242 0.000 2.116 133 K HA 0.169 4.454 4.320 -0.058 0.000 0.203 133 K C 2.948 179.364 176.600 -0.307 0.000 1.052 133 K CA 0.797 56.956 56.287 -0.213 0.000 0.952 133 K CB -0.215 32.212 32.500 -0.121 0.000 0.729 133 K HN 0.260 nan 8.250 nan 0.000 0.446 134 A N 1.978 124.614 122.820 -0.306 0.000 1.908 134 A HA -0.137 4.148 4.320 -0.058 0.000 0.218 134 A C 2.363 179.723 177.584 -0.374 0.000 1.181 134 A CA 1.879 53.757 52.037 -0.265 0.000 0.627 134 A CB -0.915 18.076 19.000 -0.015 0.000 0.818 134 A HN 0.193 nan 8.150 nan 0.000 0.445 135 V N -2.376 117.237 119.914 -0.501 0.000 3.186 135 V HA -0.195 3.890 4.120 -0.058 0.000 0.270 135 V C 1.510 177.441 176.094 -0.273 0.000 1.149 135 V CA 1.956 64.007 62.300 -0.415 0.000 1.160 135 V CB -1.198 30.342 31.823 -0.472 0.000 0.758 135 V HN 0.655 nan 8.190 nan 0.000 0.516 136 Q N -0.008 119.620 119.800 -0.287 0.000 2.320 136 Q HA 0.229 4.533 4.340 -0.058 0.000 0.201 136 Q C 0.003 175.851 176.000 -0.253 0.000 0.910 136 Q CA 0.062 55.729 55.803 -0.227 0.000 0.946 136 Q CB 0.292 28.908 28.738 -0.204 0.000 1.062 136 Q HN 0.639 nan 8.270 nan 0.000 0.503 137 Q N 0.029 119.637 119.800 -0.321 0.000 2.342 137 Q HA 0.226 4.531 4.340 -0.058 0.000 0.267 137 Q C -2.060 173.862 176.000 -0.130 0.000 1.038 137 Q CA -2.327 53.291 55.803 -0.307 0.000 0.832 137 Q CB 1.402 29.721 28.738 -0.697 0.000 1.323 137 Q HN -0.120 nan 8.270 nan 0.000 0.448 138 P HA -0.135 nan 4.420 nan 0.000 0.223 138 P C 0.110 177.433 177.300 0.038 0.000 1.144 138 P CA 1.377 64.477 63.100 -0.001 0.000 0.783 138 P CB 0.327 32.038 31.700 0.018 0.000 0.771 139 D N -2.700 117.757 120.400 0.096 0.000 2.740 139 D HA 0.150 4.755 4.640 -0.058 0.000 0.301 139 D C 1.411 177.905 176.300 0.323 0.000 1.408 139 D CA -0.414 53.696 54.000 0.184 0.000 0.808 139 D CB -0.842 40.080 40.800 0.203 0.000 1.128 139 D HN 0.009 nan 8.370 nan 0.000 0.465 140 G N 0.256 109.180 108.800 0.207 0.000 2.430 140 G HA2 0.136 4.061 3.960 -0.058 0.000 0.216 140 G HA3 0.136 4.061 3.960 -0.058 0.000 0.216 140 G C 0.663 175.760 174.900 0.329 0.000 1.146 140 G CA 0.294 45.549 45.100 0.258 0.000 0.793 140 G HN 0.261 nan 8.290 nan 0.000 0.537 141 L N -0.179 121.177 121.223 0.221 0.000 2.319 141 L HA 0.742 5.047 4.340 -0.058 0.000 0.267 141 L C -0.606 176.280 176.870 0.027 0.000 1.011 141 L CA -1.075 53.891 54.840 0.210 0.000 0.818 141 L CB 2.327 44.406 42.059 0.033 0.000 1.316 141 L HN 0.042 nan 8.230 nan 0.000 0.432 142 A N 1.932 124.693 122.820 -0.097 0.000 2.499 142 A HA 0.643 4.928 4.320 -0.058 0.000 0.280 142 A C -1.069 176.346 177.584 -0.282 0.000 1.135 142 A CA -0.371 51.395 52.037 -0.452 0.000 0.744 142 A CB 1.171 19.586 19.000 -0.975 0.000 1.213 142 A HN 0.315 nan 8.150 nan 0.000 0.434 143 V N 2.984 122.584 119.914 -0.524 0.000 2.427 143 V HA 0.405 4.490 4.120 -0.058 0.000 0.286 143 V C -0.349 175.564 176.094 -0.302 0.000 1.034 143 V CA -0.567 61.441 62.300 -0.488 0.000 0.893 143 V CB 1.443 32.602 31.823 -1.106 0.000 0.982 143 V HN 0.762 nan 8.190 nan 0.000 0.452 144 L N 4.581 125.791 121.223 -0.022 0.000 2.257 144 L HA 0.726 5.031 4.340 -0.058 0.000 0.290 144 L C 0.641 177.611 176.870 0.166 0.000 1.044 144 L CA 0.468 55.340 54.840 0.054 0.000 0.810 144 L CB 0.962 43.091 42.059 0.118 0.000 1.193 144 L HN 0.762 nan 8.230 nan 0.000 0.425 145 G N 6.226 115.143 108.800 0.194 0.000 2.368 145 G HA2 0.619 4.544 3.960 -0.058 0.000 0.320 145 G HA3 0.619 4.544 3.960 -0.058 0.000 0.320 145 G C -0.800 174.043 174.900 -0.095 0.000 1.158 145 G CA -0.378 44.844 45.100 0.203 0.000 0.912 145 G HN 0.528 nan 8.290 nan 0.000 0.456 146 I N 2.196 122.707 120.570 -0.099 0.000 2.418 146 I HA 0.304 4.439 4.170 -0.058 0.000 0.287 146 I C -0.681 175.330 176.117 -0.176 0.000 1.008 146 I CA -0.698 60.509 61.300 -0.155 0.000 1.104 146 I CB 1.718 39.710 38.000 -0.013 0.000 1.264 146 I HN 0.226 nan 8.210 nan 0.000 0.438 147 F N 5.945 125.834 119.950 -0.102 0.000 2.418 147 F HA 0.325 4.816 4.527 -0.059 0.000 0.341 147 F C 0.090 175.811 175.800 -0.132 0.000 1.120 147 F CA -0.258 57.595 58.000 -0.246 0.000 1.232 147 F CB 0.483 38.965 39.000 -0.863 0.000 1.175 147 F HN 0.200 nan 8.300 nan 0.000 0.569 148 L N 2.867 124.207 121.223 0.195 0.000 2.329 148 L HA 0.501 4.806 4.340 -0.058 0.000 0.279 148 L C -0.491 176.524 176.870 0.241 0.000 1.014 148 L CA -0.670 54.273 54.840 0.172 0.000 0.814 148 L CB 1.773 43.911 42.059 0.131 0.000 1.257 148 L HN 0.635 nan 8.230 nan 0.000 0.424 149 K N 2.318 122.843 120.400 0.209 0.000 2.468 149 K HA 0.662 4.947 4.320 -0.058 0.000 0.252 149 K C -1.444 175.241 176.600 0.141 0.000 0.932 149 K CA -0.707 55.705 56.287 0.207 0.000 0.794 149 K CB 1.899 34.550 32.500 0.252 0.000 1.241 149 K HN 0.217 nan 8.250 nan 0.000 0.428 150 V N 3.540 123.522 119.914 0.113 0.000 2.599 150 V HA 0.403 4.488 4.120 -0.058 0.000 0.300 150 V C 0.932 177.072 176.094 0.078 0.000 1.034 150 V CA 1.392 63.747 62.300 0.092 0.000 1.115 150 V CB 0.201 32.068 31.823 0.073 0.000 0.934 150 V HN 1.069 nan 8.190 nan 0.000 0.485 151 G N 3.564 112.409 108.800 0.075 0.000 2.623 151 G HA2 0.266 4.191 3.960 -0.058 0.000 0.085 151 G HA3 0.266 4.191 3.960 -0.058 0.000 0.085 151 G C -0.201 174.735 174.900 0.059 0.000 1.116 151 G CA 0.196 45.332 45.100 0.061 0.000 1.200 151 G HN 0.941 nan 8.290 nan 0.000 0.556 152 S N 0.548 116.282 115.700 0.056 0.000 2.565 152 S HA 0.609 5.044 4.470 -0.058 0.000 0.276 152 S C 0.664 175.303 174.600 0.065 0.000 1.326 152 S CA 0.738 58.969 58.200 0.052 0.000 1.045 152 S CB 0.900 64.127 63.200 0.045 0.000 0.918 152 S HN 1.951 nan 8.310 nan 0.000 0.505 153 A N 2.844 125.701 122.820 0.061 0.000 2.540 153 A HA 0.334 4.619 4.320 -0.058 0.000 0.239 153 A C 0.329 177.963 177.584 0.084 0.000 1.061 153 A CA -0.169 51.913 52.037 0.073 0.000 0.758 153 A CB -0.166 18.868 19.000 0.056 0.000 0.991 153 A HN 0.847 nan 8.150 nan 0.000 0.502 154 K N 3.434 123.902 120.400 0.113 0.000 2.264 154 K HA 0.430 4.715 4.320 -0.058 0.000 0.277 154 K C -2.151 174.527 176.600 0.129 0.000 1.067 154 K CA -2.159 54.202 56.287 0.123 0.000 0.900 154 K CB 1.094 33.688 32.500 0.155 0.000 1.124 154 K HN 0.300 nan 8.250 nan 0.000 0.469 155 P HA -0.104 nan 4.420 nan 0.000 0.215 155 P C 0.938 178.325 177.300 0.144 0.000 1.153 155 P CA 1.136 64.296 63.100 0.100 0.000 0.853 155 P CB 0.213 31.956 31.700 0.070 0.000 0.788 156 G N -0.712 108.182 108.800 0.157 0.000 2.470 156 G HA2 -0.189 3.736 3.960 -0.058 0.000 0.220 156 G HA3 -0.189 3.736 3.960 -0.058 0.000 0.220 156 G C 1.419 176.545 174.900 0.375 0.000 1.121 156 G CA 0.386 45.619 45.100 0.221 0.000 0.766 156 G HN 0.253 nan 8.290 nan 0.000 0.553 157 L N -0.823 120.589 121.223 0.316 0.000 2.416 157 L HA 0.119 4.424 4.340 -0.058 0.000 0.216 157 L C 2.727 179.773 176.870 0.293 0.000 1.098 157 L CA 0.273 55.344 54.840 0.384 0.000 0.840 157 L CB 0.085 42.395 42.059 0.419 0.000 0.981 157 L HN 0.183 nan 8.230 nan 0.000 0.462 158 Q N 0.771 120.687 119.800 0.194 0.000 2.234 158 Q HA -0.198 4.106 4.340 -0.058 0.000 0.206 158 Q C 1.991 178.049 176.000 0.098 0.000 0.980 158 Q CA 1.528 57.387 55.803 0.093 0.000 0.869 158 Q CB 0.070 28.851 28.738 0.073 0.000 0.912 158 Q HN 0.271 nan 8.270 nan 0.000 0.436 159 K N -0.795 119.722 120.400 0.196 0.000 2.057 159 K HA -0.079 4.206 4.320 -0.058 0.000 0.207 159 K C 1.987 178.721 176.600 0.223 0.000 1.049 159 K CA 1.525 57.938 56.287 0.208 0.000 0.931 159 K CB -0.338 32.372 32.500 0.350 0.000 0.714 159 K HN 0.150 nan 8.250 nan 0.000 0.440 160 V N 1.483 121.505 119.914 0.179 0.000 2.379 160 V HA -0.162 3.922 4.120 -0.058 0.000 0.245 160 V C 2.530 178.517 176.094 -0.179 0.000 1.044 160 V CA 1.110 63.371 62.300 -0.065 0.000 1.036 160 V CB -0.435 31.285 31.823 -0.170 0.000 0.664 160 V HN -0.023 nan 8.190 nan 0.000 0.453 161 V N 0.487 120.278 119.914 -0.204 0.000 2.324 161 V HA -0.287 3.798 4.120 -0.058 0.000 0.250 161 V C 2.143 178.102 176.094 -0.224 0.000 1.060 161 V CA 2.236 64.296 62.300 -0.400 0.000 1.042 161 V CB -0.710 30.876 31.823 -0.394 0.000 0.650 161 V HN 0.563 nan 8.190 nan 0.000 0.450 162 D N -0.926 119.411 120.400 -0.105 0.000 2.378 162 D HA -0.059 4.546 4.640 -0.058 0.000 0.222 162 D C 1.624 177.897 176.300 -0.045 0.000 0.980 162 D CA 0.849 54.813 54.000 -0.060 0.000 0.907 162 D CB 0.499 41.291 40.800 -0.014 0.000 0.899 162 D HN 0.410 nan 8.370 nan 0.000 0.527 163 V N 0.034 119.913 119.914 -0.058 0.000 3.556 163 V HA 0.084 4.169 4.120 -0.058 0.000 0.287 163 V C 1.882 177.907 176.094 -0.116 0.000 1.422 163 V CA 0.087 62.358 62.300 -0.049 0.000 1.038 163 V CB 0.117 31.961 31.823 0.036 0.000 0.850 163 V HN 0.063 nan 8.190 nan 0.000 0.437 164 L N -0.047 121.075 121.223 -0.168 0.000 2.129 164 L HA -0.187 4.118 4.340 -0.058 0.000 0.212 164 L C 2.219 179.027 176.870 -0.104 0.000 1.087 164 L CA 1.940 56.681 54.840 -0.165 0.000 0.757 164 L CB -0.683 41.257 42.059 -0.198 0.000 0.896 164 L HN 0.354 nan 8.230 nan 0.000 0.434 165 D N -0.107 120.239 120.400 -0.089 0.000 2.123 165 D HA -0.149 4.456 4.640 -0.058 0.000 0.196 165 D C 2.354 178.625 176.300 -0.049 0.000 0.992 165 D CA 1.748 55.711 54.000 -0.062 0.000 0.833 165 D CB -0.016 40.751 40.800 -0.054 0.000 0.954 165 D HN 0.366 nan 8.370 nan 0.000 0.455 166 S N -0.012 115.659 115.700 -0.049 0.000 2.515 166 S HA -0.066 4.369 4.470 -0.058 0.000 0.231 166 S C 1.592 176.169 174.600 -0.039 0.000 0.987 166 S CA 0.206 58.384 58.200 -0.037 0.000 0.936 166 S CB -0.480 62.704 63.200 -0.027 0.000 0.766 166 S HN 0.483 nan 8.310 nan 0.000 0.528 167 I N -2.547 117.993 120.570 -0.050 0.000 3.491 167 I HA 0.485 4.620 4.170 -0.058 0.000 0.332 167 I C 1.170 177.269 176.117 -0.030 0.000 1.565 167 I CA -0.738 60.536 61.300 -0.042 0.000 1.050 167 I CB 0.355 38.320 38.000 -0.059 0.000 1.348 167 I HN -0.050 nan 8.210 nan 0.000 0.506 168 K N 1.954 122.335 120.400 -0.031 0.000 2.074 168 K HA -0.096 4.189 4.320 -0.058 0.000 0.209 168 K C 0.804 177.394 176.600 -0.016 0.000 1.048 168 K CA 2.053 58.325 56.287 -0.025 0.000 0.926 168 K CB -0.020 32.463 32.500 -0.028 0.000 0.713 168 K HN 0.682 nan 8.250 nan 0.000 0.444 169 T N -1.234 113.312 114.554 -0.013 0.000 2.944 169 T HA 0.222 4.537 4.350 -0.058 0.000 0.284 169 T C -0.442 174.252 174.700 -0.009 0.000 1.010 169 T CA -1.089 61.006 62.100 -0.008 0.000 1.025 169 T CB 1.803 70.666 68.868 -0.009 0.000 1.079 169 T HN 0.079 nan 8.240 nan 0.000 0.516 170 K N 0.014 120.407 120.400 -0.012 0.000 2.451 170 K HA 0.329 4.614 4.320 -0.058 0.000 0.280 170 K C 1.342 177.920 176.600 -0.037 0.000 1.020 170 K CA 1.062 57.330 56.287 -0.032 0.000 1.008 170 K CB -0.513 31.948 32.500 -0.065 0.000 0.917 170 K HN 1.077 nan 8.250 nan 0.000 0.478 171 G N 3.172 111.950 108.800 -0.036 0.000 2.234 171 G HA2 -0.214 3.711 3.960 -0.058 0.000 0.235 171 G HA3 -0.214 3.711 3.960 -0.058 0.000 0.235 171 G C -0.208 174.679 174.900 -0.022 0.000 0.997 171 G CA -0.185 44.896 45.100 -0.032 0.000 0.623 171 G HN 0.575 nan 8.290 nan 0.000 0.514 172 K N 1.389 121.777 120.400 -0.019 0.000 2.270 172 K HA 0.535 4.820 4.320 -0.058 0.000 0.276 172 K C 0.356 176.944 176.600 -0.020 0.000 1.023 172 K CA 0.698 56.974 56.287 -0.019 0.000 0.955 172 K CB 1.440 33.929 32.500 -0.019 0.000 0.975 172 K HN 0.728 nan 8.250 nan 0.000 0.471 173 S N -0.039 115.649 115.700 -0.021 0.000 2.588 173 S HA 0.819 5.254 4.470 -0.058 0.000 0.275 173 S C -1.267 173.321 174.600 -0.020 0.000 1.130 173 S CA -0.925 57.260 58.200 -0.024 0.000 0.855 173 S CB 2.184 65.374 63.200 -0.018 0.000 1.116 173 S HN 0.657 nan 8.310 nan 0.000 0.472 174 A N 0.939 123.746 122.820 -0.020 0.000 2.556 174 A HA 0.710 4.995 4.320 -0.058 0.000 0.294 174 A C -1.055 176.554 177.584 0.042 0.000 1.091 174 A CA -0.694 51.348 52.037 0.008 0.000 0.704 174 A CB 1.339 20.345 19.000 0.009 0.000 1.300 174 A HN 0.930 nan 8.150 nan 0.000 0.406 175 D N -0.035 120.401 120.400 0.059 0.000 2.424 175 D HA 0.246 4.850 4.640 -0.058 0.000 0.244 175 D C -1.269 175.134 176.300 0.172 0.000 1.134 175 D CA 0.533 54.577 54.000 0.072 0.000 0.881 175 D CB 0.482 41.303 40.800 0.034 0.000 1.191 175 D HN 0.287 nan 8.370 nan 0.000 0.445 176 F N 2.651 122.549 119.950 -0.087 0.000 2.556 176 F HA 0.089 4.589 4.527 -0.045 0.000 0.384 176 F C 0.111 175.863 175.800 -0.081 0.000 1.493 176 F CA -0.459 57.476 58.000 -0.108 0.000 1.119 176 F CB 0.324 39.214 39.000 -0.182 0.000 1.280 176 F HN 0.169 nan 8.300 nan 0.000 0.525 177 T N -2.070 112.427 114.554 -0.096 0.000 2.849 177 T HA 0.228 4.543 4.350 -0.058 0.000 0.284 177 T C 0.705 175.330 174.700 -0.125 0.000 1.004 177 T CA -0.282 61.765 62.100 -0.088 0.000 1.021 177 T CB 0.971 69.812 68.868 -0.046 0.000 1.013 177 T HN 0.359 nan 8.240 nan 0.000 0.527 178 N N -0.909 117.755 118.700 -0.060 0.000 2.776 178 N HA -0.176 4.529 4.740 -0.058 0.000 0.250 178 N C -0.908 174.578 175.510 -0.039 0.000 1.112 178 N CA 0.459 53.480 53.050 -0.048 0.000 0.733 178 N CB -1.549 36.902 38.487 -0.061 0.000 1.097 178 N HN 0.718 nan 8.380 nan 0.000 0.558 179 F N 2.212 122.046 119.950 -0.193 0.000 2.405 179 F HA 0.361 4.858 4.527 -0.050 0.000 0.355 179 F C 0.145 175.982 175.800 0.061 0.000 1.121 179 F CA -1.218 56.690 58.000 -0.153 0.000 1.112 179 F CB 0.852 39.705 39.000 -0.244 0.000 1.126 179 F HN -0.128 nan 8.300 nan 0.000 0.481 180 D N 8.794 128.837 120.400 -0.595 0.000 2.359 180 D HA 0.294 4.899 4.640 -0.058 0.000 0.230 180 D C -1.783 174.105 176.300 -0.687 0.000 1.118 180 D CA -2.560 51.185 54.000 -0.423 0.000 0.844 180 D CB 1.673 42.344 40.800 -0.215 0.000 1.059 180 D HN 0.303 nan 8.370 nan 0.000 0.493 181 P HA -0.064 nan 4.420 nan 0.000 0.230 181 P C 1.070 178.384 177.300 0.023 0.000 1.158 181 P CA 0.381 63.352 63.100 -0.215 0.000 0.769 181 P CB 0.397 31.933 31.700 -0.274 0.000 0.807 182 R N -0.128 120.414 120.500 0.069 0.000 2.152 182 R HA -0.031 4.274 4.340 -0.058 0.000 0.232 182 R C 2.345 178.672 176.300 0.046 0.000 1.117 182 R CA 1.358 57.529 56.100 0.118 0.000 0.981 182 R CB -0.989 29.350 30.300 0.065 0.000 0.870 182 R HN 0.239 nan 8.270 nan 0.000 0.451 183 G N 0.103 108.895 108.800 -0.013 0.000 2.956 183 G HA2 -0.048 3.877 3.960 -0.058 0.000 0.207 183 G HA3 -0.048 3.877 3.960 -0.058 0.000 0.207 183 G C 1.062 176.013 174.900 0.086 0.000 1.162 183 G CA -0.013 45.099 45.100 0.020 0.000 0.796 183 G HN 0.171 nan 8.290 nan 0.000 0.527 184 L N -0.062 121.229 121.223 0.113 0.000 2.693 184 L HA 0.393 4.698 4.340 -0.058 0.000 0.235 184 L C 0.452 177.391 176.870 0.116 0.000 1.127 184 L CA -0.140 54.793 54.840 0.156 0.000 0.914 184 L CB 0.144 42.334 42.059 0.217 0.000 1.193 184 L HN 0.075 nan 8.230 nan 0.000 0.502 185 L N 0.770 122.045 121.223 0.086 0.000 2.379 185 L HA 0.436 4.741 4.340 -0.058 0.000 0.269 185 L C -2.012 174.878 176.870 0.033 0.000 1.084 185 L CA -1.837 53.035 54.840 0.053 0.000 0.802 185 L CB 0.587 42.662 42.059 0.027 0.000 1.175 185 L HN -0.174 nan 8.230 nan 0.000 0.448 186 P HA 0.212 nan 4.420 nan 0.000 0.297 186 P C -0.153 177.142 177.300 -0.010 0.000 1.307 186 P CA -0.503 62.602 63.100 0.008 0.000 0.773 186 P CB 0.933 32.632 31.700 -0.001 0.000 1.265 187 E N -0.627 119.563 120.200 -0.017 0.000 2.028 187 E HA -0.061 4.254 4.350 -0.058 0.000 0.191 187 E C 0.881 177.455 176.600 -0.043 0.000 0.988 187 E CA 1.015 57.398 56.400 -0.027 0.000 0.799 187 E CB -0.376 29.307 29.700 -0.027 0.000 0.755 187 E HN 0.308 nan 8.360 nan 0.000 0.447 188 S N 0.150 115.813 115.700 -0.061 0.000 2.565 188 S HA 0.169 4.604 4.470 -0.058 0.000 0.274 188 S C 0.545 175.102 174.600 -0.072 0.000 1.309 188 S CA -0.461 57.688 58.200 -0.085 0.000 1.043 188 S CB 0.588 63.704 63.200 -0.140 0.000 0.939 188 S HN 0.172 nan 8.310 nan 0.000 0.504 189 L N 2.859 124.053 121.223 -0.050 0.000 2.700 189 L HA 0.268 4.573 4.340 -0.058 0.000 0.234 189 L C -0.117 176.805 176.870 0.086 0.000 1.156 189 L CA -0.241 54.602 54.840 0.005 0.000 0.946 189 L CB -0.056 42.007 42.059 0.007 0.000 1.216 189 L HN 0.560 nan 8.230 nan 0.000 0.493 190 D N 1.154 121.523 120.400 -0.051 0.000 2.472 190 D HA 0.180 4.785 4.640 -0.058 0.000 0.237 190 D C -0.412 175.882 176.300 -0.010 0.000 1.141 190 D CA 0.790 54.730 54.000 -0.099 0.000 0.875 190 D CB 0.566 41.049 40.800 -0.527 0.000 1.192 190 D HN 0.124 nan 8.370 nan 0.000 0.450 191 Y N -1.494 118.831 120.300 0.042 0.000 2.655 191 Y HA 0.642 5.157 4.550 -0.058 0.000 0.336 191 Y C -1.445 174.443 175.900 -0.020 0.000 1.154 191 Y CA -1.460 56.631 58.100 -0.014 0.000 1.055 191 Y CB 1.121 39.595 38.460 0.023 0.000 1.295 191 Y HN 0.231 nan 8.280 nan 0.000 0.465 192 W N 0.705 122.224 121.300 0.365 0.000 2.689 192 W HA 0.646 5.271 4.660 -0.060 0.000 0.340 192 W C -0.841 175.908 176.519 0.382 0.000 1.060 192 W CA -0.758 56.723 57.345 0.228 0.000 1.218 192 W CB 2.359 31.935 29.460 0.193 0.000 1.410 192 W HN 0.721 nan 8.180 nan 0.000 0.528 193 T N 2.486 117.381 114.554 0.569 0.000 2.956 193 T HA 0.648 4.963 4.350 -0.058 0.000 0.312 193 T C -1.790 173.183 174.700 0.455 0.000 1.151 193 T CA -0.221 62.161 62.100 0.470 0.000 1.024 193 T CB 1.333 70.424 68.868 0.372 0.000 1.140 193 T HN 0.322 nan 8.240 nan 0.000 0.473 194 Y N 1.793 122.231 120.300 0.230 0.000 2.641 194 Y HA 0.743 5.257 4.550 -0.059 0.000 0.333 194 Y C -3.271 172.762 175.900 0.221 0.000 1.174 194 Y CA -2.555 55.657 58.100 0.187 0.000 1.057 194 Y CB 0.519 39.075 38.460 0.159 0.000 1.322 194 Y HN 0.400 nan 8.280 nan 0.000 0.457 195 P HA 0.470 nan 4.420 nan 0.000 0.282 195 P C -0.357 176.963 177.300 0.035 0.000 1.262 195 P CA 0.515 63.612 63.100 -0.005 0.000 0.773 195 P CB 1.680 33.429 31.700 0.082 0.000 0.879 196 G N 1.736 110.560 108.800 0.040 0.000 3.085 196 G HA2 0.668 4.593 3.960 -0.058 0.000 0.264 196 G HA3 0.668 4.593 3.960 -0.058 0.000 0.264 196 G C -0.860 174.198 174.900 0.263 0.000 1.206 196 G CA -0.415 44.849 45.100 0.274 0.000 0.809 196 G HN 0.628 nan 8.290 nan 0.000 0.592 197 S N -1.651 114.278 115.700 0.383 0.000 2.806 197 S HA 0.735 5.170 4.470 -0.058 0.000 0.306 197 S C -0.478 174.323 174.600 0.335 0.000 1.167 197 S CA -0.765 57.583 58.200 0.246 0.000 0.847 197 S CB 0.875 64.168 63.200 0.156 0.000 1.216 197 S HN 0.580 nan 8.310 nan 0.000 0.532 198 L N 1.324 122.645 121.223 0.164 0.000 2.452 198 L HA 0.330 4.635 4.340 -0.058 0.000 0.267 198 L C 1.796 178.776 176.870 0.183 0.000 1.188 198 L CA 0.018 54.959 54.840 0.168 0.000 0.821 198 L CB 0.785 42.855 42.059 0.019 0.000 1.102 198 L HN 1.087 nan 8.230 nan 0.000 0.470 199 T N -3.583 111.123 114.554 0.253 0.000 3.086 199 T HA 0.077 4.392 4.350 -0.058 0.000 0.250 199 T C 0.528 175.307 174.700 0.132 0.000 1.074 199 T CA 0.212 62.453 62.100 0.235 0.000 0.988 199 T CB -0.227 68.820 68.868 0.298 0.000 0.988 199 T HN 0.740 nan 8.240 nan 0.000 0.530 200 T N -0.769 113.682 114.554 -0.172 0.000 2.916 200 T HA 0.670 4.985 4.350 -0.058 0.000 0.292 200 T C -3.358 170.653 174.700 -1.150 0.000 1.055 200 T CA -2.422 59.173 62.100 -0.841 0.000 1.009 200 T CB 1.675 70.193 68.868 -0.584 0.000 1.118 200 T HN -0.209 nan 8.240 nan 0.000 0.497 201 P HA 0.141 nan 4.420 nan 0.000 0.266 201 P C -1.696 174.903 177.300 -1.168 0.000 1.193 201 P CA -1.080 60.888 63.100 -1.888 0.000 0.770 201 P CB -0.024 30.107 31.700 -2.614 0.000 0.836 202 P HA 0.052 nan 4.420 nan 0.000 0.253 202 P C 0.109 177.050 177.300 -0.600 0.000 1.281 202 P CA 0.232 62.720 63.100 -1.019 0.000 0.792 202 P CB -0.204 31.293 31.700 -0.339 0.000 1.193 203 L N -2.325 118.590 121.223 -0.514 0.000 3.742 203 L HA -0.204 4.101 4.340 -0.058 0.000 0.431 203 L C 0.337 177.148 176.870 -0.099 0.000 1.220 203 L CA 0.126 54.823 54.840 -0.239 0.000 0.863 203 L CB -2.260 39.689 42.059 -0.183 0.000 1.751 203 L HN 0.117 nan 8.230 nan 0.000 0.922 204 L N 0.749 121.912 121.223 -0.101 0.000 2.416 204 L HA 0.073 4.378 4.340 -0.058 0.000 0.272 204 L C 1.205 178.067 176.870 -0.014 0.000 1.161 204 L CA 0.195 55.002 54.840 -0.055 0.000 0.845 204 L CB 0.452 42.460 42.059 -0.084 0.000 1.119 204 L HN 0.199 nan 8.230 nan 0.000 0.464 205 E N 2.680 122.883 120.200 0.005 0.000 1.852 205 E HA 0.052 4.367 4.350 -0.058 0.000 0.276 205 E C 0.269 176.870 176.600 0.002 0.000 1.163 205 E CA -0.243 56.177 56.400 0.033 0.000 1.117 205 E CB 0.073 29.802 29.700 0.048 0.000 1.124 205 E HN 0.698 nan 8.360 nan 0.000 0.458 206 C N -0.235 119.053 119.300 -0.021 0.000 3.386 206 C HA 0.426 4.851 4.460 -0.058 0.000 0.279 206 C C 0.451 175.407 174.990 -0.057 0.000 1.508 206 C CA -0.742 58.247 59.018 -0.049 0.000 1.801 206 C CB -0.815 26.865 27.740 -0.100 0.000 2.798 206 C HN 0.388 nan 8.230 nan 0.000 0.605 207 V N 1.245 121.107 119.914 -0.087 0.000 2.628 207 V HA 0.700 4.785 4.120 -0.058 0.000 0.306 207 V C -0.542 175.388 176.094 -0.274 0.000 1.045 207 V CA 0.275 62.435 62.300 -0.233 0.000 0.905 207 V CB 2.007 33.543 31.823 -0.480 0.000 0.997 207 V HN 0.348 nan 8.190 nan 0.000 0.436 208 T N 6.859 121.218 114.554 -0.326 0.000 2.762 208 T HA 0.371 4.686 4.350 -0.058 0.000 0.303 208 T C -0.752 173.703 174.700 -0.408 0.000 0.977 208 T CA 0.259 62.189 62.100 -0.283 0.000 0.961 208 T CB 0.072 68.790 68.868 -0.250 0.000 0.944 208 T HN 0.728 nan 8.240 nan 0.000 0.481 209 W N 3.785 124.867 121.300 -0.364 0.000 2.287 209 W HA 0.532 5.154 4.660 -0.063 0.000 0.313 209 W C 0.067 176.482 176.519 -0.174 0.000 1.267 209 W CA -0.702 56.450 57.345 -0.320 0.000 1.201 209 W CB 0.532 29.669 29.460 -0.538 0.000 1.196 209 W HN 0.442 nan 8.180 nan 0.000 0.536 210 I N 4.956 125.596 120.570 0.116 0.000 2.448 210 I HA 0.195 4.330 4.170 -0.058 0.000 0.281 210 I C -0.863 175.346 176.117 0.153 0.000 1.027 210 I CA -0.890 60.444 61.300 0.057 0.000 1.111 210 I CB 0.937 38.791 38.000 -0.244 0.000 1.236 210 I HN -0.083 nan 8.210 nan 0.000 0.452 211 V N 7.038 127.108 119.914 0.259 0.000 2.357 211 V HA 0.359 4.444 4.120 -0.058 0.000 0.284 211 V C 0.357 176.601 176.094 0.251 0.000 1.018 211 V CA -0.622 61.776 62.300 0.163 0.000 0.841 211 V CB 1.564 33.444 31.823 0.094 0.000 0.991 211 V HN 0.501 nan 8.190 nan 0.000 0.437 212 L N 4.607 125.876 121.223 0.076 0.000 2.455 212 L HA 0.207 4.512 4.340 -0.058 0.000 0.272 212 L C 1.800 178.710 176.870 0.065 0.000 1.174 212 L CA 0.074 54.945 54.840 0.051 0.000 0.869 212 L CB 0.370 42.423 42.059 -0.009 0.000 1.130 212 L HN 0.717 nan 8.230 nan 0.000 0.474 213 K N 2.960 123.257 120.400 -0.171 0.000 2.057 213 K HA -0.099 4.186 4.320 -0.058 0.000 0.206 213 K C 0.655 177.234 176.600 -0.034 0.000 1.050 213 K CA 1.085 57.177 56.287 -0.326 0.000 0.935 213 K CB 0.231 32.162 32.500 -0.950 0.000 0.715 213 K HN 0.644 nan 8.250 nan 0.000 0.439 214 E N 2.741 122.882 120.200 -0.098 0.000 2.105 214 E HA 0.153 4.468 4.350 -0.058 0.000 0.285 214 E C -2.311 174.301 176.600 0.019 0.000 1.055 214 E CA -2.586 53.791 56.400 -0.038 0.000 0.843 214 E CB 1.025 30.674 29.700 -0.085 0.000 1.067 214 E HN 0.187 nan 8.360 nan 0.000 0.398 215 P HA 0.078 nan 4.420 nan 0.000 0.273 215 P C -0.010 177.325 177.300 0.058 0.000 1.250 215 P CA -0.093 63.034 63.100 0.044 0.000 0.793 215 P CB 0.665 32.370 31.700 0.008 0.000 1.011 216 I N -3.055 117.557 120.570 0.071 0.000 2.707 216 I HA 0.544 4.679 4.170 -0.058 0.000 0.309 216 I C -0.245 175.932 176.117 0.100 0.000 1.001 216 I CA -0.794 60.552 61.300 0.077 0.000 1.129 216 I CB 1.780 39.829 38.000 0.082 0.000 1.308 216 I HN 0.052 nan 8.210 nan 0.000 0.466 217 S N 2.899 118.657 115.700 0.096 0.000 2.525 217 S HA 0.713 5.148 4.470 -0.058 0.000 0.290 217 S C -0.377 174.293 174.600 0.117 0.000 1.152 217 S CA -0.636 57.626 58.200 0.103 0.000 1.072 217 S CB 1.737 64.987 63.200 0.083 0.000 1.027 217 S HN 0.635 nan 8.310 nan 0.000 0.500 218 V N 0.545 120.536 119.914 0.128 0.000 2.876 218 V HA 0.836 4.921 4.120 -0.058 0.000 0.312 218 V C 0.049 176.216 176.094 0.122 0.000 1.085 218 V CA -1.131 61.259 62.300 0.150 0.000 0.945 218 V CB 1.455 33.402 31.823 0.206 0.000 1.017 218 V HN 0.862 nan 8.190 nan 0.000 0.428 219 S N 2.267 118.031 115.700 0.107 0.000 2.614 219 S HA 0.293 4.728 4.470 -0.058 0.000 0.265 219 S C 1.133 175.780 174.600 0.079 0.000 1.303 219 S CA 0.290 58.536 58.200 0.078 0.000 1.000 219 S CB 1.194 64.428 63.200 0.056 0.000 0.935 219 S HN 0.984 nan 8.310 nan 0.000 0.551 220 S N 1.381 117.117 115.700 0.059 0.000 2.370 220 S HA -0.127 4.308 4.470 -0.058 0.000 0.226 220 S C 1.714 176.340 174.600 0.043 0.000 1.033 220 S CA 1.749 59.982 58.200 0.055 0.000 1.011 220 S CB -0.646 62.578 63.200 0.040 0.000 0.852 220 S HN 0.845 nan 8.310 nan 0.000 0.457 221 E N 1.494 121.709 120.200 0.025 0.000 2.110 221 E HA -0.140 4.175 4.350 -0.058 0.000 0.193 221 E C 2.281 178.865 176.600 -0.027 0.000 0.988 221 E CA 1.071 57.470 56.400 -0.002 0.000 0.804 221 E CB -0.209 29.485 29.700 -0.010 0.000 0.745 221 E HN 0.556 nan 8.360 nan 0.000 0.458 222 Q N 0.008 119.804 119.800 -0.006 0.000 2.016 222 Q HA -0.093 4.212 4.340 -0.058 0.000 0.200 222 Q C 2.424 178.435 176.000 0.018 0.000 0.978 222 Q CA 1.368 57.138 55.803 -0.055 0.000 0.833 222 Q CB -0.296 28.480 28.738 0.065 0.000 0.895 222 Q HN 0.249 nan 8.270 nan 0.000 0.427 223 V N 1.021 121.043 119.914 0.180 0.000 2.407 223 V HA -0.236 3.849 4.120 -0.058 0.000 0.248 223 V C 1.982 178.177 176.094 0.169 0.000 1.055 223 V CA 1.438 63.901 62.300 0.272 0.000 1.049 223 V CB -0.308 31.633 31.823 0.196 0.000 0.662 223 V HN 0.328 nan 8.190 nan 0.000 0.455 224 L N -0.287 120.980 121.223 0.073 0.000 2.046 224 L HA -0.171 4.134 4.340 -0.058 0.000 0.208 224 L C 2.741 179.612 176.870 0.001 0.000 1.077 224 L CA 2.045 56.907 54.840 0.037 0.000 0.747 224 L CB -0.553 41.513 42.059 0.012 0.000 0.896 224 L HN 0.276 nan 8.230 nan 0.000 0.432 225 K N -0.677 119.675 120.400 -0.079 0.000 2.217 225 K HA -0.095 4.190 4.320 -0.058 0.000 0.202 225 K C 1.930 178.434 176.600 -0.160 0.000 1.051 225 K CA 1.135 57.322 56.287 -0.166 0.000 0.952 225 K CB -0.112 32.214 32.500 -0.289 0.000 0.736 225 K HN 0.241 nan 8.250 nan 0.000 0.453 226 F N 0.996 120.952 119.950 0.010 0.000 2.604 226 F HA -0.014 4.473 4.527 -0.066 0.000 0.298 226 F C 1.949 177.767 175.800 0.030 0.000 1.131 226 F CA 0.514 58.534 58.000 0.034 0.000 1.457 226 F CB 0.216 39.269 39.000 0.088 0.000 1.095 226 F HN -0.088 nan 8.300 nan 0.000 0.574 227 R N -0.367 120.231 120.500 0.164 0.000 2.334 227 R HA 0.061 4.366 4.340 -0.058 0.000 0.216 227 R C 1.481 177.789 176.300 0.012 0.000 0.905 227 R CA 0.062 56.210 56.100 0.080 0.000 1.064 227 R CB 0.059 30.402 30.300 0.072 0.000 1.046 227 R HN 0.108 nan 8.270 nan 0.000 0.508 228 K N 0.765 121.168 120.400 0.005 0.000 2.487 228 K HA 0.125 4.410 4.320 -0.058 0.000 0.192 228 K C 0.568 177.146 176.600 -0.037 0.000 1.027 228 K CA 0.226 56.498 56.287 -0.024 0.000 1.054 228 K CB 0.217 32.695 32.500 -0.037 0.000 0.824 228 K HN 0.128 nan 8.250 nan 0.000 0.510 229 L N 0.960 122.165 121.223 -0.030 0.000 2.476 229 L HA 0.047 4.352 4.340 -0.058 0.000 0.255 229 L C 0.256 177.065 176.870 -0.101 0.000 1.218 229 L CA -0.016 54.800 54.840 -0.041 0.000 0.819 229 L CB 0.334 42.398 42.059 0.008 0.000 1.119 229 L HN 0.083 nan 8.230 nan 0.000 0.485 230 N N -0.620 118.034 118.700 -0.078 0.000 2.319 230 N HA 0.268 4.973 4.740 -0.058 0.000 0.305 230 N C -0.077 175.418 175.510 -0.025 0.000 1.103 230 N CA -0.746 52.257 53.050 -0.077 0.000 0.815 230 N CB 1.742 40.219 38.487 -0.018 0.000 1.288 230 N HN 0.356 nan 8.380 nan 0.000 0.493 231 F N 0.730 120.669 119.950 -0.017 0.000 2.234 231 F HA -0.014 4.454 4.527 -0.099 0.000 0.296 231 F C 1.656 177.399 175.800 -0.094 0.000 1.089 231 F CA 0.326 58.290 58.000 -0.060 0.000 1.343 231 F CB -0.332 38.646 39.000 -0.037 0.000 1.040 231 F HN 0.506 nan 8.300 nan 0.000 0.498 232 N N 0.677 119.466 118.700 0.149 0.000 2.354 232 N HA 0.154 4.859 4.740 -0.058 0.000 0.246 232 N C 0.402 175.922 175.510 0.016 0.000 1.285 232 N CA 0.365 53.449 53.050 0.056 0.000 0.925 232 N CB 0.547 39.069 38.487 0.059 0.000 1.174 232 N HN 0.101 nan 8.380 nan 0.000 0.478 233 G N -0.920 107.878 108.800 -0.002 0.000 2.451 233 G HA2 0.169 4.094 3.960 -0.058 0.000 0.303 233 G HA3 0.169 4.094 3.960 -0.058 0.000 0.303 233 G C -0.465 174.433 174.900 -0.004 0.000 1.166 233 G CA -0.617 44.475 45.100 -0.012 0.000 0.884 233 G HN 0.744 nan 8.290 nan 0.000 0.514 234 E N -0.355 119.841 120.200 -0.008 0.000 2.502 234 E HA 0.283 4.598 4.350 -0.058 0.000 0.261 234 E C 1.431 178.029 176.600 -0.003 0.000 0.974 234 E CA 1.236 57.633 56.400 -0.006 0.000 0.936 234 E CB 0.055 29.750 29.700 -0.009 0.000 0.926 234 E HN 1.038 nan 8.360 nan 0.000 0.459 235 G N 3.574 112.374 108.800 -0.001 0.000 2.241 235 G HA2 -0.279 3.645 3.960 -0.058 0.000 0.244 235 G HA3 -0.279 3.645 3.960 -0.058 0.000 0.244 235 G C -0.008 174.894 174.900 0.003 0.000 0.998 235 G CA 0.367 45.467 45.100 -0.000 0.000 0.621 235 G HN 0.601 nan 8.290 nan 0.000 0.519 236 E N 1.248 121.452 120.200 0.008 0.000 2.280 236 E HA 0.492 4.807 4.350 -0.058 0.000 0.264 236 E C -2.500 174.112 176.600 0.018 0.000 1.064 236 E CA -2.068 54.340 56.400 0.014 0.000 0.900 236 E CB 0.687 30.399 29.700 0.020 0.000 1.123 236 E HN 0.099 nan 8.360 nan 0.000 0.418 237 P HA -0.083 nan 4.420 nan 0.000 0.263 237 P C -0.700 176.622 177.300 0.036 0.000 1.195 237 P CA 0.360 63.475 63.100 0.025 0.000 0.762 237 P CB 0.281 31.996 31.700 0.025 0.000 0.799 238 E N 2.939 123.157 120.200 0.030 0.000 2.415 238 E HA -0.053 4.262 4.350 -0.058 0.000 0.260 238 E C -0.655 175.976 176.600 0.051 0.000 1.016 238 E CA 0.217 56.637 56.400 0.033 0.000 0.924 238 E CB 0.231 29.942 29.700 0.018 0.000 0.961 238 E HN 0.340 nan 8.360 nan 0.000 0.459 239 E N 4.471 124.715 120.200 0.074 0.000 2.235 239 E HA 0.236 4.551 4.350 -0.058 0.000 0.252 239 E C -0.780 175.848 176.600 0.047 0.000 0.886 239 E CA -0.425 56.048 56.400 0.122 0.000 0.767 239 E CB 1.122 30.961 29.700 0.232 0.000 1.205 239 E HN 0.530 nan 8.360 nan 0.000 0.421 240 L N 3.309 124.520 121.223 -0.020 0.000 2.490 240 L HA 0.098 4.403 4.340 -0.058 0.000 0.274 240 L C 0.765 177.363 176.870 -0.453 0.000 1.201 240 L CA 0.401 55.153 54.840 -0.147 0.000 0.869 240 L CB 0.322 42.337 42.059 -0.073 0.000 1.123 240 L HN 0.553 nan 8.230 nan 0.000 0.484 241 M N 6.299 125.493 119.600 -0.678 0.000 3.237 241 M HA 0.268 4.713 4.480 -0.058 0.000 0.266 241 M C -0.801 175.138 176.300 -0.602 0.000 1.456 241 M CA -0.342 54.165 55.300 -1.323 0.000 1.593 241 M CB -0.276 31.835 32.600 -0.815 0.000 1.129 241 M HN 0.419 nan 8.290 nan 0.000 0.547 242 V N 0.051 119.725 119.914 -0.399 0.000 3.040 242 V HA 0.581 4.666 4.120 -0.058 0.000 0.312 242 V C -0.097 176.067 176.094 0.117 0.000 1.115 242 V CA -0.897 61.378 62.300 -0.041 0.000 0.998 242 V CB 1.840 33.678 31.823 0.024 0.000 1.042 242 V HN 0.677 nan 8.190 nan 0.000 0.433 243 D N 1.999 122.537 120.400 0.230 0.000 2.772 243 D HA -0.153 4.452 4.640 -0.058 0.000 0.233 243 D C 0.279 176.524 176.300 -0.092 0.000 1.143 243 D CA 1.359 55.508 54.000 0.249 0.000 0.700 243 D CB -0.885 40.002 40.800 0.144 0.000 1.076 243 D HN 1.055 nan 8.370 nan 0.000 0.430 244 N N 0.585 119.283 118.700 -0.003 0.000 3.250 244 N HA 0.064 4.769 4.740 -0.058 0.000 0.307 244 N C -0.067 175.185 175.510 -0.429 0.000 1.355 244 N CA -0.465 52.191 53.050 -0.657 0.000 1.192 244 N CB -0.501 37.934 38.487 -0.086 0.000 1.478 244 N HN 0.433 nan 8.380 nan 0.000 0.543 245 W N -0.437 120.696 121.300 -0.278 0.000 2.864 245 W HA 0.524 5.148 4.660 -0.060 0.000 0.343 245 W C -0.549 176.086 176.519 0.194 0.000 1.109 245 W CA -1.098 56.273 57.345 0.043 0.000 1.192 245 W CB 0.778 30.259 29.460 0.034 0.000 1.426 245 W HN -0.103 nan 8.180 nan 0.000 0.529 246 R N 3.813 124.583 120.500 0.449 0.000 2.297 246 R HA 0.377 4.682 4.340 -0.058 0.000 0.308 246 R C -2.024 174.458 176.300 0.305 0.000 1.029 246 R CA -1.454 54.815 56.100 0.281 0.000 0.929 246 R CB 1.318 31.812 30.300 0.324 0.000 1.046 246 R HN 0.150 nan 8.270 nan 0.000 0.461 247 P HA 0.025 nan 4.420 nan 0.000 0.274 247 P C -0.928 176.436 177.300 0.107 0.000 1.260 247 P CA -0.260 63.005 63.100 0.274 0.000 0.793 247 P CB 0.468 32.254 31.700 0.144 0.000 1.048 248 A N 1.290 124.147 122.820 0.061 0.000 2.462 248 A HA 0.188 4.473 4.320 -0.058 0.000 0.243 248 A C 0.428 177.995 177.584 -0.029 0.000 1.076 248 A CA 0.082 52.101 52.037 -0.030 0.000 0.773 248 A CB -0.347 18.623 19.000 -0.050 0.000 1.010 248 A HN 0.431 nan 8.150 nan 0.000 0.493 249 Q N 0.594 120.366 119.800 -0.048 0.000 2.241 249 Q HA 0.470 4.775 4.340 -0.058 0.000 0.262 249 Q C -2.569 173.410 176.000 -0.035 0.000 1.014 249 Q CA -2.201 53.587 55.803 -0.026 0.000 0.885 249 Q CB 0.378 29.118 28.738 0.003 0.000 1.311 249 Q HN 0.457 nan 8.270 nan 0.000 0.461 250 P HA -0.013 nan 4.420 nan 0.000 0.262 250 P C 0.537 177.827 177.300 -0.017 0.000 1.199 250 P CA -0.002 63.084 63.100 -0.022 0.000 0.763 250 P CB 0.312 32.004 31.700 -0.013 0.000 0.790 251 L N 3.705 124.905 121.223 -0.038 0.000 2.201 251 L HA -0.133 4.172 4.340 -0.058 0.000 0.212 251 L C 0.955 177.828 176.870 0.005 0.000 1.105 251 L CA 1.747 56.565 54.840 -0.038 0.000 0.775 251 L CB -0.730 41.281 42.059 -0.079 0.000 0.913 251 L HN 0.289 nan 8.230 nan 0.000 0.440 252 K N -1.172 119.229 120.400 0.002 0.000 2.311 252 K HA -0.331 3.954 4.320 -0.058 0.000 0.220 252 K C 0.601 177.210 176.600 0.015 0.000 1.535 252 K CA 1.899 58.194 56.287 0.013 0.000 0.473 252 K CB -1.555 30.962 32.500 0.029 0.000 0.750 252 K HN 0.307 nan 8.250 nan 0.000 0.752 253 N N 0.919 119.635 118.700 0.027 0.000 2.279 253 N HA 0.178 4.883 4.740 -0.058 0.000 0.226 253 N C -0.706 174.829 175.510 0.042 0.000 1.126 253 N CA 0.006 53.072 53.050 0.027 0.000 0.846 253 N CB 0.298 38.801 38.487 0.026 0.000 1.050 253 N HN 0.154 nan 8.380 nan 0.000 0.502 254 R N 0.495 121.027 120.500 0.054 0.000 2.582 254 R HA 0.163 4.468 4.340 -0.058 0.000 0.271 254 R C 0.028 176.368 176.300 0.068 0.000 1.078 254 R CA -0.103 56.049 56.100 0.086 0.000 1.127 254 R CB 0.705 31.087 30.300 0.138 0.000 1.038 254 R HN 0.225 nan 8.270 nan 0.000 0.500 255 Q N 2.675 122.529 119.800 0.091 0.000 2.316 255 Q HA 0.374 4.679 4.340 -0.058 0.000 0.264 255 Q C -1.156 174.912 176.000 0.113 0.000 0.987 255 Q CA -0.541 55.306 55.803 0.073 0.000 0.852 255 Q CB 1.263 30.038 28.738 0.063 0.000 1.287 255 Q HN 0.528 nan 8.270 nan 0.000 0.448 256 I N 3.487 124.102 120.570 0.076 0.000 2.336 256 I HA 0.363 4.498 4.170 -0.058 0.000 0.292 256 I C -0.340 175.859 176.117 0.136 0.000 0.991 256 I CA -0.695 60.678 61.300 0.120 0.000 1.227 256 I CB 1.513 39.509 38.000 -0.007 0.000 1.366 256 I HN 0.526 nan 8.210 nan 0.000 0.466 257 K N 4.286 124.802 120.400 0.193 0.000 2.203 257 K HA 0.768 5.053 4.320 -0.058 0.000 0.251 257 K C -0.761 175.928 176.600 0.149 0.000 0.944 257 K CA -0.370 56.000 56.287 0.139 0.000 0.829 257 K CB 2.058 34.619 32.500 0.102 0.000 1.125 257 K HN 0.673 nan 8.250 nan 0.000 0.430 258 A N 0.686 123.507 122.820 0.002 0.000 2.325 258 A HA 0.361 4.646 4.320 -0.058 0.000 0.333 258 A C 0.531 177.894 177.584 -0.369 0.000 1.155 258 A CA -0.371 51.456 52.037 -0.349 0.000 0.814 258 A CB 1.023 19.624 19.000 -0.665 0.000 1.206 258 A HN 0.791 nan 8.150 nan 0.000 0.482 259 S N 0.451 115.760 115.700 -0.652 0.000 2.548 259 S HA 0.292 4.727 4.470 -0.058 0.000 0.215 259 S C 0.118 174.653 174.600 -0.110 0.000 0.976 259 S CA 0.078 58.016 58.200 -0.438 0.000 0.908 259 S CB -0.643 61.921 63.200 -1.061 0.000 0.781 259 S HN 0.961 nan 8.310 nan 0.000 0.519 260 F N -0.148 119.620 119.950 -0.303 0.000 2.561 260 F HA 0.792 5.284 4.527 -0.059 0.000 0.321 260 F C -0.128 175.175 175.800 -0.828 0.000 1.065 260 F CA -1.639 56.075 58.000 -0.476 0.000 0.934 260 F CB 1.107 39.875 39.000 -0.386 0.000 1.215 260 F HN -0.249 nan 8.300 nan 0.000 0.471 261 K N 0.000 119.891 120.400 -0.848 0.000 2.780 261 K HA 0.000 4.285 4.320 -0.058 0.000 0.191 261 K CA 0.000 55.800 56.287 -0.812 0.000 0.838 261 K CB 0.000 32.123 32.500 -0.628 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543