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 1g54_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG 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 0.000 175.402 175.328 0.123 0.000 0.993 3 H CA 0.000 56.067 56.048 0.032 0.000 1.023 3 H CB 0.000 29.766 29.762 0.006 0.000 1.292 4 H N 0.342 119.522 119.070 0.184 0.000 2.394 4 H HA 0.096 4.616 4.556 -0.060 0.000 0.258 4 H C 0.323 175.723 175.328 0.120 0.000 1.608 4 H CA -0.249 55.882 56.048 0.138 0.000 1.531 4 H CB 0.520 30.402 29.762 0.199 0.000 1.700 4 H HN 0.347 nan 8.280 nan 0.000 0.779 5 W N 0.285 121.530 121.300 -0.092 0.000 2.303 5 W HA 0.511 5.166 4.660 -0.009 0.000 0.334 5 W C -0.742 175.731 176.519 -0.077 0.000 1.197 5 W CA -0.167 57.089 57.345 -0.149 0.000 1.262 5 W CB 0.164 29.320 29.460 -0.506 0.000 1.153 5 W HN 0.676 nan 8.180 nan 0.000 0.596 6 G N 1.166 110.071 108.800 0.175 0.000 2.588 6 G HA2 0.359 4.288 3.960 -0.052 0.000 0.281 6 G HA3 0.359 4.288 3.960 -0.052 0.000 0.281 6 G C -1.925 172.928 174.900 -0.077 0.000 1.223 6 G CA -0.688 44.338 45.100 -0.124 0.000 0.871 6 G HN 0.458 nan 8.290 nan 0.000 0.492 7 Y N 0.759 121.052 120.300 -0.011 0.000 2.682 7 Y HA 0.464 4.974 4.550 -0.065 0.000 0.251 7 Y C 1.520 177.365 175.900 -0.091 0.000 1.172 7 Y CA -0.184 57.917 58.100 0.002 0.000 1.186 7 Y CB 1.012 39.482 38.460 0.017 0.000 1.216 7 Y HN 0.664 nan 8.280 nan 0.000 0.540 8 G N 0.082 108.881 108.800 -0.001 0.000 2.588 8 G HA2 0.137 4.065 3.960 -0.052 0.000 0.281 8 G HA3 0.137 4.065 3.960 -0.052 0.000 0.281 8 G C 0.830 175.713 174.900 -0.029 0.000 1.236 8 G CA -0.331 44.762 45.100 -0.011 0.000 0.969 8 G HN 0.100 nan 8.290 nan 0.000 0.504 9 K N -0.987 119.376 120.400 -0.063 0.000 2.147 9 K HA -0.089 4.199 4.320 -0.052 0.000 0.205 9 K C 1.886 178.326 176.600 -0.266 0.000 1.049 9 K CA 1.657 57.845 56.287 -0.165 0.000 0.936 9 K CB -0.319 32.034 32.500 -0.246 0.000 0.722 9 K HN 0.652 nan 8.250 nan 0.000 0.446 10 H N -1.252 117.764 119.070 -0.090 0.000 2.575 10 H HA 0.158 4.681 4.556 -0.055 0.000 0.267 10 H C 0.153 175.149 175.328 -0.553 0.000 0.966 10 H CA 0.747 56.623 56.048 -0.288 0.000 1.165 10 H CB 0.317 29.980 29.762 -0.164 0.000 1.433 10 H HN 0.362 nan 8.280 nan 0.000 0.544 11 N N -0.746 117.840 118.700 -0.191 0.000 2.142 11 N HA 0.090 4.798 4.740 -0.052 0.000 0.233 11 N C 0.661 176.278 175.510 0.178 0.000 1.335 11 N CA 0.210 53.228 53.050 -0.054 0.000 0.837 11 N CB -0.100 38.403 38.487 0.027 0.000 1.238 11 N HN 0.137 nan 8.380 nan 0.000 0.501 12 G N 1.488 110.344 108.800 0.094 0.000 2.570 12 G HA2 0.288 4.216 3.960 -0.052 0.000 0.276 12 G HA3 0.288 4.216 3.960 -0.052 0.000 0.276 12 G C -1.453 173.109 174.900 -0.563 0.000 1.346 12 G CA -1.041 44.032 45.100 -0.045 0.000 1.034 12 G HN -0.081 nan 8.290 nan 0.000 0.512 13 P HA -0.187 nan 4.420 nan 0.000 0.218 13 P C 1.784 178.579 177.300 -0.842 0.000 1.152 13 P CA 1.777 63.783 63.100 -1.823 0.000 0.857 13 P CB 0.153 31.174 31.700 -1.131 0.000 0.787 14 E N -1.444 118.488 120.200 -0.446 0.000 2.338 14 E HA -0.203 4.116 4.350 -0.052 0.000 0.197 14 E C 1.359 177.846 176.600 -0.188 0.000 1.007 14 E CA 1.408 57.650 56.400 -0.264 0.000 0.849 14 E CB -1.238 28.296 29.700 -0.275 0.000 0.774 14 E HN 0.497 nan 8.360 nan 0.000 0.506 15 H N -1.500 117.513 119.070 -0.094 0.000 2.654 15 H HA 0.062 4.588 4.556 -0.051 0.000 0.264 15 H C 1.109 176.468 175.328 0.051 0.000 0.954 15 H CA 0.119 56.153 56.048 -0.023 0.000 1.199 15 H CB 0.020 29.797 29.762 0.025 0.000 1.446 15 H HN 0.164 nan 8.280 nan 0.000 0.516 16 W N 2.037 123.381 121.300 0.075 0.000 2.325 16 W HA -0.187 4.442 4.660 -0.052 0.000 0.299 16 W C 2.488 179.049 176.519 0.071 0.000 1.215 16 W CA 1.556 58.949 57.345 0.080 0.000 1.244 16 W CB -1.310 28.157 29.460 0.013 0.000 1.140 16 W HN 0.575 nan 8.180 nan 0.000 0.523 17 H N -0.722 118.508 119.070 0.267 0.000 2.457 17 H HA -0.077 4.448 4.556 -0.051 0.000 0.297 17 H C 1.849 177.230 175.328 0.089 0.000 1.092 17 H CA 1.967 58.107 56.048 0.153 0.000 1.309 17 H CB -0.774 29.032 29.762 0.073 0.000 1.382 17 H HN 0.053 nan 8.280 nan 0.000 0.535 18 K N 0.014 120.102 120.400 -0.519 0.000 2.097 18 K HA -0.119 4.169 4.320 -0.052 0.000 0.206 18 K C 1.178 177.660 176.600 -0.197 0.000 1.049 18 K CA 1.629 57.721 56.287 -0.326 0.000 0.933 18 K CB 0.128 32.442 32.500 -0.311 0.000 0.717 18 K HN 0.505 nan 8.250 nan 0.000 0.442 19 D N -1.020 119.226 120.400 -0.257 0.000 2.388 19 D HA 0.036 4.645 4.640 -0.052 0.000 0.208 19 D C -0.303 175.501 176.300 -0.827 0.000 1.035 19 D CA 0.584 54.255 54.000 -0.549 0.000 0.875 19 D CB 0.516 40.870 40.800 -0.744 0.000 0.984 19 D HN 0.033 nan 8.370 nan 0.000 0.508 20 F N 0.425 120.350 119.950 -0.041 0.000 2.564 20 F HA 0.315 4.809 4.527 -0.054 0.000 0.368 20 F C -1.912 173.904 175.800 0.026 0.000 1.127 20 F CA -2.079 55.897 58.000 -0.041 0.000 1.170 20 F CB 1.828 40.755 39.000 -0.123 0.000 1.397 20 F HN -0.256 nan 8.300 nan 0.000 0.493 21 P HA -0.181 nan 4.420 nan 0.000 0.220 21 P C 1.989 179.364 177.300 0.125 0.000 1.144 21 P CA 1.204 64.377 63.100 0.120 0.000 0.800 21 P CB 0.377 32.116 31.700 0.066 0.000 0.772 22 I N -1.091 119.555 120.570 0.126 0.000 2.850 22 I HA -0.201 3.938 4.170 -0.052 0.000 0.266 22 I C 1.782 177.964 176.117 0.109 0.000 1.257 22 I CA 0.544 61.903 61.300 0.099 0.000 1.465 22 I CB -0.163 37.886 38.000 0.082 0.000 1.091 22 I HN -0.089 nan 8.210 nan 0.000 0.467 23 A N 0.519 123.433 122.820 0.156 0.000 2.024 23 A HA -0.215 4.073 4.320 -0.052 0.000 0.220 23 A C 1.991 179.638 177.584 0.106 0.000 1.164 23 A CA 1.447 53.584 52.037 0.165 0.000 0.643 23 A CB -0.334 18.824 19.000 0.263 0.000 0.806 23 A HN 0.466 nan 8.150 nan 0.000 0.451 24 K N -0.004 120.445 120.400 0.082 0.000 2.493 24 K HA 0.229 4.517 4.320 -0.052 0.000 0.207 24 K C 0.944 177.564 176.600 0.033 0.000 1.033 24 K CA 0.062 56.368 56.287 0.032 0.000 1.161 24 K CB 0.412 32.911 32.500 -0.002 0.000 0.873 24 K HN 0.408 nan 8.250 nan 0.000 0.491 25 G N 0.963 109.794 108.800 0.051 0.000 2.583 25 G HA2 -0.056 3.873 3.960 -0.052 0.000 0.275 25 G HA3 -0.056 3.873 3.960 -0.052 0.000 0.275 25 G C 0.583 175.510 174.900 0.044 0.000 1.342 25 G CA -0.309 44.819 45.100 0.048 0.000 1.030 25 G HN 0.108 nan 8.290 nan 0.000 0.520 26 E N -0.556 119.673 120.200 0.048 0.000 2.318 26 E HA -0.018 4.301 4.350 -0.052 0.000 0.193 26 E C 1.344 177.987 176.600 0.071 0.000 0.998 26 E CA 0.384 56.814 56.400 0.049 0.000 0.859 26 E CB 0.292 30.018 29.700 0.043 0.000 0.812 26 E HN 0.648 nan 8.360 nan 0.000 0.492 27 R N 0.841 121.394 120.500 0.090 0.000 2.782 27 R HA 0.287 4.596 4.340 -0.052 0.000 0.293 27 R C -0.092 176.304 176.300 0.160 0.000 1.333 27 R CA -0.409 55.772 56.100 0.135 0.000 1.479 27 R CB 0.424 30.808 30.300 0.139 0.000 1.306 27 R HN -0.231 nan 8.270 nan 0.000 0.654 28 Q N 0.877 120.756 119.800 0.132 0.000 2.260 28 Q HA 0.406 4.714 4.340 -0.052 0.000 0.242 28 Q C -0.441 175.647 176.000 0.146 0.000 0.932 28 Q CA -0.166 55.714 55.803 0.128 0.000 0.891 28 Q CB 2.126 30.914 28.738 0.084 0.000 1.222 28 Q HN 0.386 nan 8.270 nan 0.000 0.453 29 S N 1.822 117.599 115.700 0.128 0.000 2.599 29 S HA 0.664 5.102 4.470 -0.052 0.000 0.294 29 S C -2.392 172.166 174.600 -0.071 0.000 1.094 29 S CA -1.117 57.093 58.200 0.016 0.000 0.931 29 S CB 2.174 65.380 63.200 0.010 0.000 1.093 29 S HN 0.449 nan 8.310 nan 0.000 0.488 30 P HA 0.513 nan 4.420 nan 0.000 0.282 30 P C -0.957 176.117 177.300 -0.378 0.000 1.287 30 P CA -0.441 62.266 63.100 -0.656 0.000 0.792 30 P CB 0.668 31.815 31.700 -0.921 0.000 1.163 31 V N -4.100 115.565 119.914 -0.416 0.000 3.160 31 V HA 0.577 4.666 4.120 -0.052 0.000 0.310 31 V C -0.815 175.161 176.094 -0.196 0.000 1.181 31 V CA -1.079 61.053 62.300 -0.280 0.000 1.047 31 V CB 1.480 33.046 31.823 -0.428 0.000 1.068 31 V HN 0.433 nan 8.190 nan 0.000 0.441 32 D N 0.692 120.990 120.400 -0.170 0.000 2.264 32 D HA 0.436 5.045 4.640 -0.052 0.000 0.250 32 D C -0.357 175.826 176.300 -0.196 0.000 1.113 32 D CA -0.244 53.673 54.000 -0.138 0.000 0.871 32 D CB 1.016 41.749 40.800 -0.112 0.000 1.167 32 D HN 0.648 nan 8.370 nan 0.000 0.447 33 I N 3.545 123.977 120.570 -0.230 0.000 2.281 33 I HA 0.103 4.241 4.170 -0.052 0.000 0.293 33 I C 0.109 176.029 176.117 -0.329 0.000 1.085 33 I CA -0.516 60.555 61.300 -0.382 0.000 1.257 33 I CB 0.698 38.290 38.000 -0.680 0.000 1.430 33 I HN 0.357 nan 8.210 nan 0.000 0.489 34 D N 5.346 125.611 120.400 -0.224 0.000 2.352 34 D HA 0.013 4.621 4.640 -0.052 0.000 0.245 34 D C 1.462 177.682 176.300 -0.134 0.000 1.224 34 D CA -0.124 53.801 54.000 -0.125 0.000 0.879 34 D CB 1.288 42.054 40.800 -0.058 0.000 1.057 34 D HN 0.636 nan 8.370 nan 0.000 0.491 35 T N 1.211 115.676 114.554 -0.149 0.000 2.962 35 T HA -0.157 4.162 4.350 -0.052 0.000 0.270 35 T C 1.363 175.961 174.700 -0.170 0.000 1.088 35 T CA 0.980 63.005 62.100 -0.124 0.000 1.127 35 T CB -0.202 68.602 68.868 -0.107 0.000 0.883 35 T HN 0.488 nan 8.240 nan 0.000 0.493 36 H N 0.111 119.203 119.070 0.037 0.000 2.548 36 H HA 0.230 4.755 4.556 -0.052 0.000 0.265 36 H C 1.436 176.775 175.328 0.017 0.000 0.969 36 H CA 0.926 56.993 56.048 0.031 0.000 1.155 36 H CB 0.314 30.088 29.762 0.019 0.000 1.394 36 H HN 0.411 nan 8.280 nan 0.000 0.570 37 T N 0.062 114.667 114.554 0.085 0.000 3.023 37 T HA 0.274 4.593 4.350 -0.052 0.000 0.253 37 T C 0.981 175.698 174.700 0.028 0.000 1.038 37 T CA -0.016 62.113 62.100 0.048 0.000 0.962 37 T CB 0.258 69.140 68.868 0.024 0.000 1.018 37 T HN 0.291 nan 8.240 nan 0.000 0.521 38 A N 1.878 124.712 122.820 0.024 0.000 2.477 38 A HA 0.510 4.798 4.320 -0.052 0.000 0.246 38 A C 0.212 177.826 177.584 0.050 0.000 1.078 38 A CA -0.155 51.909 52.037 0.045 0.000 0.770 38 A CB 0.193 19.257 19.000 0.107 0.000 1.011 38 A HN 0.147 nan 8.150 nan 0.000 0.494 39 K N 2.091 122.519 120.400 0.046 0.000 2.262 39 K HA 0.270 4.559 4.320 -0.052 0.000 0.282 39 K C -0.906 175.701 176.600 0.013 0.000 1.066 39 K CA -0.358 55.951 56.287 0.036 0.000 0.901 39 K CB 0.074 32.588 32.500 0.024 0.000 1.089 39 K HN 0.544 nan 8.250 nan 0.000 0.476 40 Y N 3.811 124.055 120.300 -0.093 0.000 2.605 40 Y HA 0.135 4.654 4.550 -0.053 0.000 0.336 40 Y C -0.471 175.375 175.900 -0.090 0.000 1.111 40 Y CA 0.049 58.063 58.100 -0.144 0.000 1.422 40 Y CB 0.378 38.756 38.460 -0.137 0.000 1.193 40 Y HN 0.605 nan 8.280 nan 0.000 0.526 41 D N 9.522 129.522 120.400 -0.667 0.000 2.454 41 D HA 0.226 4.835 4.640 -0.052 0.000 0.225 41 D C -2.001 173.839 176.300 -0.766 0.000 1.081 41 D CA -2.371 51.315 54.000 -0.523 0.000 0.864 41 D CB 1.593 42.243 40.800 -0.251 0.000 1.040 41 D HN 0.401 nan 8.370 nan 0.000 0.517 42 P HA -0.080 nan 4.420 nan 0.000 0.239 42 P C 0.797 177.973 177.300 -0.206 0.000 1.184 42 P CA 0.430 63.253 63.100 -0.462 0.000 0.760 42 P CB 0.202 31.837 31.700 -0.108 0.000 0.884 43 S N -1.455 114.137 115.700 -0.181 0.000 2.575 43 S HA 0.112 4.550 4.470 -0.052 0.000 0.215 43 S C 0.818 175.375 174.600 -0.073 0.000 0.966 43 S CA -0.391 57.754 58.200 -0.092 0.000 0.911 43 S CB -0.839 62.323 63.200 -0.064 0.000 0.780 43 S HN 0.042 nan 8.310 nan 0.000 0.514 44 L N 2.930 124.089 121.223 -0.107 0.000 2.367 44 L HA 0.307 4.615 4.340 -0.052 0.000 0.275 44 L C 0.340 177.213 176.870 0.005 0.000 1.129 44 L CA -0.493 54.329 54.840 -0.031 0.000 0.839 44 L CB 0.561 42.592 42.059 -0.047 0.000 1.133 44 L HN 0.114 nan 8.230 nan 0.000 0.453 45 K N 3.498 123.925 120.400 0.044 0.000 2.107 45 K HA 0.434 4.723 4.320 -0.052 0.000 0.251 45 K C -2.330 174.327 176.600 0.094 0.000 1.012 45 K CA -1.972 54.339 56.287 0.040 0.000 0.920 45 K CB 0.059 32.567 32.500 0.013 0.000 1.033 45 K HN 0.202 nan 8.250 nan 0.000 0.478 46 P HA 0.179 nan 4.420 nan 0.000 0.274 46 P C -0.070 177.255 177.300 0.041 0.000 1.231 46 P CA -0.343 62.811 63.100 0.091 0.000 0.790 46 P CB 0.482 32.203 31.700 0.035 0.000 0.951 47 L N 1.090 122.328 121.223 0.025 0.000 2.439 47 L HA 0.208 4.517 4.340 -0.052 0.000 0.269 47 L C 0.753 177.547 176.870 -0.127 0.000 1.179 47 L CA 0.460 55.220 54.840 -0.134 0.000 0.828 47 L CB 0.541 42.470 42.059 -0.216 0.000 1.106 47 L HN 0.360 nan 8.230 nan 0.000 0.467 48 S N 2.232 117.832 115.700 -0.166 0.000 2.718 48 S HA 0.428 4.866 4.470 -0.052 0.000 0.294 48 S C -0.771 173.697 174.600 -0.219 0.000 1.157 48 S CA -0.631 57.476 58.200 -0.155 0.000 1.121 48 S CB 0.718 63.851 63.200 -0.112 0.000 1.015 48 S HN 0.262 nan 8.310 nan 0.000 0.479 49 V N 4.809 124.555 119.914 -0.280 0.000 2.350 49 V HA 0.441 4.530 4.120 -0.052 0.000 0.276 49 V C 0.064 175.925 176.094 -0.388 0.000 1.028 49 V CA -0.466 61.552 62.300 -0.470 0.000 0.860 49 V CB 1.324 32.767 31.823 -0.635 0.000 0.990 49 V HN 0.837 nan 8.190 nan 0.000 0.453 50 S N 5.130 120.663 115.700 -0.279 0.000 2.328 50 S HA 0.415 4.854 4.470 -0.052 0.000 0.204 50 S C -0.176 174.487 174.600 0.104 0.000 1.475 50 S CA -0.373 57.774 58.200 -0.088 0.000 1.148 50 S CB 0.041 63.220 63.200 -0.035 0.000 1.077 50 S HN 0.659 nan 8.310 nan 0.000 0.479 51 Y N 1.659 121.941 120.300 -0.030 0.000 2.485 51 Y HA 0.108 4.628 4.550 -0.050 0.000 0.260 51 Y C 1.808 177.702 175.900 -0.010 0.000 1.173 51 Y CA -1.454 56.629 58.100 -0.027 0.000 1.252 51 Y CB -0.343 38.094 38.460 -0.038 0.000 1.123 51 Y HN 0.563 nan 8.280 nan 0.000 0.524 52 D N -0.416 120.062 120.400 0.131 0.000 2.218 52 D HA -0.216 4.392 4.640 -0.052 0.000 0.204 52 D C 1.172 177.514 176.300 0.069 0.000 0.976 52 D CA 0.928 54.974 54.000 0.076 0.000 0.853 52 D CB 0.098 40.922 40.800 0.040 0.000 0.939 52 D HN 0.264 nan 8.370 nan 0.000 0.481 53 Q N 0.265 120.112 119.800 0.078 0.000 2.188 53 Q HA 0.372 4.681 4.340 -0.052 0.000 0.212 53 Q C -0.317 175.736 176.000 0.088 0.000 0.846 53 Q CA -0.265 55.579 55.803 0.069 0.000 0.989 53 Q CB 0.638 29.410 28.738 0.055 0.000 1.114 53 Q HN 0.327 nan 8.270 nan 0.000 0.488 54 A N 0.023 122.905 122.820 0.104 0.000 2.540 54 A HA 0.287 4.575 4.320 -0.052 0.000 0.239 54 A C -0.128 177.585 177.584 0.216 0.000 1.061 54 A CA 0.429 52.553 52.037 0.145 0.000 0.758 54 A CB 0.277 19.331 19.000 0.090 0.000 0.991 54 A HN 0.227 nan 8.150 nan 0.000 0.502 55 T N 2.617 117.348 114.554 0.295 0.000 3.064 55 T HA 0.411 4.730 4.350 -0.052 0.000 0.367 55 T C 0.223 175.026 174.700 0.173 0.000 1.202 55 T CA -0.024 62.196 62.100 0.200 0.000 1.133 55 T CB 0.243 69.189 68.868 0.131 0.000 1.074 55 T HN 0.941 nan 8.240 nan 0.000 0.519 56 S N 2.956 118.660 115.700 0.008 0.000 2.592 56 S HA 0.525 4.963 4.470 -0.052 0.000 0.271 56 S C 0.823 175.308 174.600 -0.192 0.000 1.326 56 S CA -0.736 57.203 58.200 -0.435 0.000 1.024 56 S CB 0.892 63.837 63.200 -0.425 0.000 0.921 56 S HN 0.570 nan 8.310 nan 0.000 0.527 57 L N 0.342 121.443 121.223 -0.203 0.000 2.678 57 L HA 0.495 4.804 4.340 -0.052 0.000 0.211 57 L C 1.123 177.970 176.870 -0.038 0.000 1.043 57 L CA -0.084 54.708 54.840 -0.081 0.000 0.881 57 L CB 0.191 42.217 42.059 -0.054 0.000 1.361 57 L HN 0.684 nan 8.230 nan 0.000 0.484 58 R N -0.026 120.435 120.500 -0.065 0.000 2.764 58 R HA 0.612 4.920 4.340 -0.052 0.000 0.270 58 R C -2.023 174.212 176.300 -0.109 0.000 1.014 58 R CA -0.592 55.486 56.100 -0.035 0.000 0.904 58 R CB 2.953 33.221 30.300 -0.053 0.000 1.236 58 R HN -0.012 nan 8.270 nan 0.000 0.466 59 I N 4.411 124.890 120.570 -0.153 0.000 2.498 59 I HA 0.503 4.641 4.170 -0.052 0.000 0.290 59 I C -1.652 174.361 176.117 -0.174 0.000 1.032 59 I CA -0.937 60.191 61.300 -0.285 0.000 1.073 59 I CB 1.654 39.272 38.000 -0.637 0.000 1.251 59 I HN 0.654 nan 8.210 nan 0.000 0.426 60 L N 5.335 126.494 121.223 -0.107 0.000 2.466 60 L HA 0.650 4.959 4.340 -0.052 0.000 0.258 60 L C -1.677 175.198 176.870 0.008 0.000 0.973 60 L CA -0.772 54.033 54.840 -0.058 0.000 0.826 60 L CB 1.965 43.996 42.059 -0.048 0.000 1.372 60 L HN 0.524 nan 8.230 nan 0.000 0.409 61 N N 1.980 120.681 118.700 0.000 0.000 2.426 61 N HA 0.210 4.918 4.740 -0.052 0.000 0.257 61 N C -0.385 175.131 175.510 0.010 0.000 1.002 61 N CA -0.338 52.736 53.050 0.041 0.000 0.942 61 N CB 0.999 39.493 38.487 0.012 0.000 1.112 61 N HN 0.894 nan 8.380 nan 0.000 0.499 62 N N 2.902 121.614 118.700 0.021 0.000 2.235 62 N HA 0.170 4.879 4.740 -0.052 0.000 0.209 62 N C 1.008 176.412 175.510 -0.178 0.000 1.122 62 N CA 0.233 53.267 53.050 -0.025 0.000 0.845 62 N CB 0.113 38.628 38.487 0.046 0.000 1.004 62 N HN 0.651 nan 8.380 nan 0.000 0.499 63 G N -0.432 108.281 108.800 -0.146 0.000 2.199 63 G HA2 -0.347 3.582 3.960 -0.052 0.000 0.254 63 G HA3 -0.347 3.582 3.960 -0.052 0.000 0.254 63 G C 0.581 175.328 174.900 -0.256 0.000 0.982 63 G CA 0.730 45.683 45.100 -0.245 0.000 0.632 63 G HN 0.630 nan 8.290 nan 0.000 0.529 64 H N -0.532 118.632 119.070 0.157 0.000 2.926 64 H HA 0.674 5.237 4.556 0.012 0.000 0.249 64 H C 1.130 176.579 175.328 0.202 0.000 0.963 64 H CA 0.870 57.074 56.048 0.259 0.000 1.158 64 H CB 0.930 30.781 29.762 0.148 0.000 1.445 64 H HN 1.040 nan 8.280 nan 0.000 0.452 65 A N 0.510 123.448 122.820 0.197 0.000 2.483 65 A HA 0.475 4.764 4.320 -0.052 0.000 0.306 65 A C -1.854 175.843 177.584 0.189 0.000 1.137 65 A CA -0.822 51.279 52.037 0.106 0.000 0.626 65 A CB 0.239 19.210 19.000 -0.048 0.000 1.352 65 A HN 0.194 nan 8.150 nan 0.000 0.508 66 F N 0.248 120.305 119.950 0.178 0.000 2.469 66 F HA 0.766 5.249 4.527 -0.073 0.000 0.332 66 F C -0.414 175.405 175.800 0.032 0.000 1.103 66 F CA -0.763 57.256 58.000 0.032 0.000 0.979 66 F CB 1.274 40.226 39.000 -0.080 0.000 1.137 66 F HN 0.502 nan 8.300 nan 0.000 0.463 67 N N 2.078 120.826 118.700 0.079 0.000 2.362 67 N HA 0.578 5.287 4.740 -0.052 0.000 0.298 67 N C -1.667 173.746 175.510 -0.161 0.000 1.048 67 N CA -1.038 51.988 53.050 -0.040 0.000 0.858 67 N CB 2.720 41.187 38.487 -0.034 0.000 1.218 67 N HN 0.425 nan 8.380 nan 0.000 0.488 68 V N 2.214 121.877 119.914 -0.417 0.000 2.347 68 V HA 0.197 4.286 4.120 -0.052 0.000 0.280 68 V C -0.137 175.700 176.094 -0.427 0.000 1.021 68 V CA -0.488 61.464 62.300 -0.580 0.000 0.847 68 V CB 0.982 32.151 31.823 -1.089 0.000 0.990 68 V HN 0.658 nan 8.190 nan 0.000 0.444 69 E N 4.056 124.068 120.200 -0.314 0.000 2.242 69 E HA 0.619 4.937 4.350 -0.052 0.000 0.275 69 E C -1.346 175.065 176.600 -0.316 0.000 1.002 69 E CA -0.351 55.952 56.400 -0.162 0.000 0.841 69 E CB 1.689 31.334 29.700 -0.093 0.000 1.109 69 E HN 0.486 nan 8.360 nan 0.000 0.394 70 F N 0.416 120.364 119.950 -0.004 0.000 2.579 70 F HA 0.176 4.672 4.527 -0.051 0.000 0.324 70 F C 0.160 175.988 175.800 0.045 0.000 1.058 70 F CA -1.136 56.883 58.000 0.030 0.000 0.944 70 F CB 1.285 40.300 39.000 0.024 0.000 1.245 70 F HN 0.303 nan 8.300 nan 0.000 0.477 71 D N 1.477 122.014 120.400 0.228 0.000 2.338 71 D HA 0.085 4.694 4.640 -0.052 0.000 0.255 71 D C -0.154 176.264 176.300 0.195 0.000 1.237 71 D CA -0.149 53.950 54.000 0.165 0.000 0.883 71 D CB 0.364 41.236 40.800 0.120 0.000 1.087 71 D HN 0.513 nan 8.370 nan 0.000 0.485 72 D N 1.303 121.834 120.400 0.219 0.000 2.643 72 D HA -0.027 4.581 4.640 -0.052 0.000 0.244 72 D C 0.647 177.115 176.300 0.280 0.000 1.257 72 D CA -0.267 53.892 54.000 0.266 0.000 0.831 72 D CB -0.311 40.760 40.800 0.452 0.000 1.043 72 D HN 0.202 nan 8.370 nan 0.000 0.488 73 S N -1.129 114.685 115.700 0.189 0.000 2.527 73 S HA 0.050 4.489 4.470 -0.052 0.000 0.222 73 S C 0.750 175.428 174.600 0.130 0.000 0.985 73 S CA 0.056 58.355 58.200 0.165 0.000 0.921 73 S CB 0.044 63.312 63.200 0.115 0.000 0.772 73 S HN 0.303 nan 8.310 nan 0.000 0.529 74 Q N -0.035 119.826 119.800 0.102 0.000 2.511 74 Q HA 0.328 4.637 4.340 -0.052 0.000 0.289 74 Q C -1.832 174.184 176.000 0.027 0.000 1.021 74 Q CA -0.931 54.907 55.803 0.058 0.000 0.785 74 Q CB 1.096 29.864 28.738 0.050 0.000 1.472 74 Q HN 0.010 nan 8.270 nan 0.000 0.411 75 D N 1.638 122.036 120.400 -0.002 0.000 2.662 75 D HA 0.036 4.644 4.640 -0.052 0.000 0.228 75 D C 0.319 176.624 176.300 0.008 0.000 1.093 75 D CA 0.562 54.547 54.000 -0.024 0.000 1.075 75 D CB 0.280 41.058 40.800 -0.038 0.000 1.122 75 D HN 0.282 nan 8.370 nan 0.000 0.475 76 K N 0.184 120.601 120.400 0.028 0.000 2.067 76 K HA 0.149 4.438 4.320 -0.052 0.000 0.203 76 K C 0.687 177.324 176.600 0.063 0.000 1.048 76 K CA 0.509 56.827 56.287 0.050 0.000 0.954 76 K CB 0.525 33.068 32.500 0.072 0.000 0.737 76 K HN 0.135 nan 8.250 nan 0.000 0.444 77 A N 1.620 124.472 122.820 0.054 0.000 2.375 77 A HA 0.488 4.777 4.320 -0.052 0.000 0.291 77 A C -0.581 177.096 177.584 0.154 0.000 1.160 77 A CA -0.720 51.386 52.037 0.115 0.000 0.747 77 A CB 0.900 19.840 19.000 -0.100 0.000 1.170 77 A HN 0.018 nan 8.150 nan 0.000 0.458 78 V N 0.268 120.303 119.914 0.201 0.000 3.102 78 V HA 0.933 5.022 4.120 -0.052 0.000 0.312 78 V C -1.082 175.066 176.094 0.091 0.000 1.135 78 V CA -1.043 61.341 62.300 0.140 0.000 1.022 78 V CB 1.788 33.621 31.823 0.017 0.000 1.056 78 V HN 1.043 nan 8.190 nan 0.000 0.436 79 L N 2.567 123.794 121.223 0.007 0.000 2.385 79 L HA 0.876 5.184 4.340 -0.052 0.000 0.273 79 L C -0.430 176.358 176.870 -0.136 0.000 0.990 79 L CA -0.041 54.683 54.840 -0.193 0.000 0.821 79 L CB 1.518 43.260 42.059 -0.529 0.000 1.279 79 L HN 1.116 nan 8.230 nan 0.000 0.412 80 K N 3.185 123.493 120.400 -0.153 0.000 2.466 80 K HA 0.971 5.259 4.320 -0.052 0.000 0.277 80 K C -0.135 176.383 176.600 -0.137 0.000 1.039 80 K CA -0.550 55.678 56.287 -0.098 0.000 0.904 80 K CB 1.175 33.645 32.500 -0.049 0.000 1.506 80 K HN 1.021 nan 8.250 nan 0.000 0.441 81 G N -0.558 108.184 108.800 -0.098 0.000 2.632 81 G HA2 0.191 4.120 3.960 -0.052 0.000 0.224 81 G HA3 0.191 4.120 3.960 -0.052 0.000 0.224 81 G C 0.568 175.395 174.900 -0.122 0.000 1.341 81 G CA 0.275 45.321 45.100 -0.089 0.000 0.880 81 G HN 1.836 nan 8.290 nan 0.000 0.566 82 G N -0.769 107.984 108.800 -0.079 0.000 2.574 82 G HA2 -0.027 3.901 3.960 -0.052 0.000 0.286 82 G HA3 -0.027 3.901 3.960 -0.052 0.000 0.286 82 G C -0.490 174.402 174.900 -0.013 0.000 1.212 82 G CA 1.564 46.626 45.100 -0.063 0.000 0.979 82 G HN 1.621 nan 8.290 nan 0.000 0.557 83 P HA 0.300 nan 4.420 nan 0.000 0.261 83 P C 0.473 177.735 177.300 -0.064 0.000 1.352 83 P CA 0.120 63.211 63.100 -0.014 0.000 0.891 83 P CB -0.042 31.670 31.700 0.020 0.000 1.383 84 L N 0.204 121.358 121.223 -0.114 0.000 2.357 84 L HA 0.437 4.746 4.340 -0.052 0.000 0.273 84 L C 0.319 177.197 176.870 0.014 0.000 1.080 84 L CA -0.392 54.394 54.840 -0.089 0.000 0.803 84 L CB 0.687 42.606 42.059 -0.233 0.000 1.174 84 L HN -0.252 nan 8.230 nan 0.000 0.443 85 D N 2.178 122.633 120.400 0.092 0.000 2.440 85 D HA 0.568 5.177 4.640 -0.052 0.000 0.239 85 D C 0.232 176.582 176.300 0.084 0.000 1.084 85 D CA 0.380 54.416 54.000 0.060 0.000 0.843 85 D CB 1.923 42.745 40.800 0.037 0.000 1.097 85 D HN 0.771 nan 8.370 nan 0.000 0.531 86 G N 1.738 110.558 108.800 0.033 0.000 2.525 86 G HA2 -0.115 3.813 3.960 -0.052 0.000 0.685 86 G HA3 -0.115 3.813 3.960 -0.052 0.000 0.685 86 G C -0.618 174.288 174.900 0.009 0.000 1.290 86 G CA -0.987 44.089 45.100 -0.040 0.000 0.915 86 G HN 0.339 nan 8.290 nan 0.000 0.548 87 T N 0.905 115.390 114.554 -0.116 0.000 2.795 87 T HA 0.617 4.936 4.350 -0.052 0.000 0.282 87 T C -0.952 173.622 174.700 -0.210 0.000 0.980 87 T CA 0.053 62.103 62.100 -0.084 0.000 1.012 87 T CB 1.066 69.859 68.868 -0.125 0.000 0.936 87 T HN 0.472 nan 8.240 nan 0.000 0.457 88 Y N 1.614 121.803 120.300 -0.185 0.000 2.352 88 Y HA 0.497 5.014 4.550 -0.054 0.000 0.339 88 Y C 0.660 176.451 175.900 -0.181 0.000 0.992 88 Y CA -1.128 56.857 58.100 -0.192 0.000 1.100 88 Y CB 1.285 39.664 38.460 -0.135 0.000 1.192 88 Y HN 0.413 nan 8.280 nan 0.000 0.458 89 R N 2.961 123.270 120.500 -0.319 0.000 2.312 89 R HA 0.415 4.724 4.340 -0.052 0.000 0.311 89 R C -1.059 175.152 176.300 -0.149 0.000 1.004 89 R CA -1.029 54.865 56.100 -0.344 0.000 0.902 89 R CB 0.704 30.516 30.300 -0.812 0.000 1.073 89 R HN 0.681 nan 8.270 nan 0.000 0.457 90 L N 5.681 126.865 121.223 -0.065 0.000 2.462 90 L HA 0.111 4.420 4.340 -0.052 0.000 0.272 90 L C 0.432 177.252 176.870 -0.083 0.000 1.166 90 L CA 0.852 55.510 54.840 -0.305 0.000 0.880 90 L CB 0.717 42.451 42.059 -0.541 0.000 1.142 90 L HN 0.848 nan 8.230 nan 0.000 0.473 91 I N 2.567 123.161 120.570 0.041 0.000 3.883 91 I HA 0.190 4.329 4.170 -0.052 0.000 0.305 91 I C -0.049 176.191 176.117 0.205 0.000 1.247 91 I CA 0.154 61.582 61.300 0.214 0.000 1.350 91 I CB 0.061 38.248 38.000 0.311 0.000 1.194 91 I HN 0.808 nan 8.210 nan 0.000 0.441 92 Q N 0.963 120.854 119.800 0.151 0.000 2.900 92 Q HA 0.158 4.466 4.340 -0.052 0.000 0.297 92 Q C -2.077 174.060 176.000 0.228 0.000 0.889 92 Q CA -0.635 55.314 55.803 0.243 0.000 0.777 92 Q CB 1.466 30.265 28.738 0.102 0.000 1.518 92 Q HN 0.097 nan 8.270 nan 0.000 0.430 93 F N 0.322 120.389 119.950 0.195 0.000 2.613 93 F HA 0.903 5.403 4.527 -0.046 0.000 0.314 93 F C -0.822 174.968 175.800 -0.016 0.000 1.075 93 F CA -0.575 57.429 58.000 0.006 0.000 0.945 93 F CB 1.481 40.440 39.000 -0.068 0.000 1.310 93 F HN 0.782 nan 8.300 nan 0.000 0.467 94 H N -0.801 118.337 119.070 0.113 0.000 2.918 94 H HA 0.629 5.157 4.556 -0.047 0.000 0.303 94 H C -2.285 172.864 175.328 -0.300 0.000 1.380 94 H CA -1.146 54.821 56.048 -0.134 0.000 1.134 94 H CB 1.678 31.374 29.762 -0.109 0.000 1.842 94 H HN 0.669 nan 8.280 nan 0.000 0.533 95 F N -0.336 119.557 119.950 -0.095 0.000 2.640 95 F HA 0.512 5.004 4.527 -0.060 0.000 0.324 95 F C 0.089 175.936 175.800 0.079 0.000 1.077 95 F CA -0.649 57.391 58.000 0.067 0.000 0.965 95 F CB 1.968 41.086 39.000 0.196 0.000 1.351 95 F HN 0.414 nan 8.300 nan 0.000 0.487 96 H N 0.007 119.390 119.070 0.521 0.000 2.667 96 H HA 0.359 4.888 4.556 -0.045 0.000 0.353 96 H C -1.569 174.068 175.328 0.514 0.000 1.072 96 H CA -0.887 55.347 56.048 0.310 0.000 1.214 96 H CB 2.240 32.154 29.762 0.253 0.000 1.600 96 H HN 0.807 nan 8.280 nan 0.000 0.527 97 W N 1.655 123.195 121.300 0.400 0.000 3.042 97 W HA 0.691 5.309 4.660 -0.071 0.000 0.342 97 W C -0.876 175.857 176.519 0.358 0.000 1.240 97 W CA -1.290 56.260 57.345 0.342 0.000 1.166 97 W CB 0.562 30.250 29.460 0.381 0.000 1.469 97 W HN 0.689 nan 8.180 nan 0.000 0.579 98 G N -0.246 108.847 108.800 0.489 0.000 2.667 98 G HA2 0.431 4.360 3.960 -0.052 0.000 0.310 98 G HA3 0.431 4.360 3.960 -0.052 0.000 0.310 98 G C 0.192 175.329 174.900 0.395 0.000 1.259 98 G CA -0.450 44.900 45.100 0.417 0.000 1.019 98 G HN 0.924 nan 8.290 nan 0.000 0.496 99 S N -1.446 114.441 115.700 0.312 0.000 2.527 99 S HA 0.278 4.717 4.470 -0.052 0.000 0.222 99 S C 0.656 175.370 174.600 0.189 0.000 0.985 99 S CA 0.120 58.466 58.200 0.243 0.000 0.921 99 S CB -0.317 63.002 63.200 0.199 0.000 0.772 99 S HN 0.311 nan 8.310 nan 0.000 0.529 100 L N 0.495 121.825 121.223 0.178 0.000 2.376 100 L HA 0.485 4.794 4.340 -0.052 0.000 0.258 100 L C -0.017 176.914 176.870 0.102 0.000 1.013 100 L CA -0.932 53.979 54.840 0.119 0.000 0.822 100 L CB 1.456 43.573 42.059 0.098 0.000 1.388 100 L HN -0.195 nan 8.230 nan 0.000 0.413 101 D N 1.169 121.607 120.400 0.063 0.000 2.263 101 D HA -0.090 4.519 4.640 -0.052 0.000 0.208 101 D C 1.665 177.975 176.300 0.017 0.000 0.971 101 D CA 1.361 55.386 54.000 0.043 0.000 0.867 101 D CB 0.088 40.901 40.800 0.021 0.000 0.929 101 D HN 0.809 nan 8.370 nan 0.000 0.492 102 G N 0.012 108.814 108.800 0.003 0.000 3.124 102 G HA2 0.025 3.954 3.960 -0.052 0.000 0.212 102 G HA3 0.025 3.954 3.960 -0.052 0.000 0.212 102 G C 0.387 175.241 174.900 -0.077 0.000 1.181 102 G CA -0.064 45.011 45.100 -0.042 0.000 0.803 102 G HN 0.350 nan 8.290 nan 0.000 0.529 103 Q N -3.421 116.340 119.800 -0.065 0.000 2.575 103 Q HA 0.602 4.911 4.340 -0.052 0.000 0.290 103 Q C 0.095 175.967 176.000 -0.214 0.000 0.963 103 Q CA -0.528 55.145 55.803 -0.217 0.000 0.783 103 Q CB 1.417 30.082 28.738 -0.121 0.000 1.467 103 Q HN 0.394 nan 8.270 nan 0.000 0.402 104 G N 0.554 108.985 108.800 -0.616 0.000 3.345 104 G HA2 -0.167 3.761 3.960 -0.052 0.000 0.199 104 G HA3 -0.167 3.761 3.960 -0.052 0.000 0.199 104 G C 0.079 174.840 174.900 -0.231 0.000 1.057 104 G CA 0.073 44.986 45.100 -0.312 0.000 0.865 104 G HN 1.159 nan 8.290 nan 0.000 0.449 105 S N 0.525 116.133 115.700 -0.153 0.000 2.593 105 S HA 0.593 5.032 4.470 -0.052 0.000 0.269 105 S C 0.833 175.414 174.600 -0.032 0.000 1.334 105 S CA 0.652 58.912 58.200 0.100 0.000 1.015 105 S CB 2.032 65.437 63.200 0.342 0.000 0.912 105 S HN 0.392 nan 8.310 nan 0.000 0.541 106 E N 0.540 120.823 120.200 0.138 0.000 2.110 106 E HA 0.046 4.365 4.350 -0.052 0.000 0.193 106 E C -0.101 176.492 176.600 -0.013 0.000 0.950 106 E CA 0.425 56.865 56.400 0.067 0.000 0.840 106 E CB -0.151 29.551 29.700 0.003 0.000 0.809 106 E HN 0.766 nan 8.360 nan 0.000 0.465 107 H N 0.696 119.858 119.070 0.155 0.000 2.615 107 H HA 0.150 4.674 4.556 -0.053 0.000 0.363 107 H C 0.023 175.480 175.328 0.216 0.000 1.148 107 H CA 0.439 56.581 56.048 0.156 0.000 1.401 107 H CB 1.000 30.894 29.762 0.220 0.000 1.461 107 H HN 0.016 nan 8.280 nan 0.000 0.588 108 T N -0.973 113.679 114.554 0.163 0.000 2.916 108 T HA 0.599 4.917 4.350 -0.052 0.000 0.292 108 T C -0.866 173.796 174.700 -0.062 0.000 1.055 108 T CA -1.019 61.081 62.100 -0.000 0.000 1.009 108 T CB 1.264 70.090 68.868 -0.070 0.000 1.118 108 T HN 0.267 nan 8.240 nan 0.000 0.497 109 V N 2.382 122.213 119.914 -0.138 0.000 2.350 109 V HA 0.355 4.444 4.120 -0.052 0.000 0.285 109 V C -0.464 175.554 176.094 -0.128 0.000 1.014 109 V CA -0.577 61.621 62.300 -0.169 0.000 0.831 109 V CB 0.709 32.473 31.823 -0.098 0.000 1.000 109 V HN 1.114 nan 8.190 nan 0.000 0.433 110 D N 4.830 125.154 120.400 -0.126 0.000 2.708 110 D HA -0.175 4.433 4.640 -0.052 0.000 0.236 110 D C 1.059 177.314 176.300 -0.074 0.000 1.146 110 D CA 0.934 54.891 54.000 -0.072 0.000 0.662 110 D CB -0.438 40.346 40.800 -0.026 0.000 1.059 110 D HN 0.830 nan 8.370 nan 0.000 0.428 111 K N -2.720 117.626 120.400 -0.090 0.000 3.547 111 K HA -0.264 4.024 4.320 -0.052 0.000 0.309 111 K C 0.567 177.095 176.600 -0.120 0.000 1.324 111 K CA 1.316 57.550 56.287 -0.088 0.000 0.988 111 K CB -1.303 31.158 32.500 -0.064 0.000 1.261 111 K HN 0.577 nan 8.250 nan 0.000 0.444 112 K N 2.418 122.724 120.400 -0.156 0.000 2.339 112 K HA 0.140 4.428 4.320 -0.052 0.000 0.286 112 K C -0.383 176.037 176.600 -0.300 0.000 1.050 112 K CA 0.020 56.160 56.287 -0.244 0.000 0.956 112 K CB 0.555 32.871 32.500 -0.305 0.000 0.990 112 K HN -0.016 nan 8.250 nan 0.000 0.475 113 K N 3.431 123.647 120.400 -0.307 0.000 2.138 113 K HA 0.211 4.499 4.320 -0.052 0.000 0.263 113 K C -0.870 175.526 176.600 -0.340 0.000 0.965 113 K CA -0.630 55.494 56.287 -0.272 0.000 0.868 113 K CB 0.996 33.331 32.500 -0.274 0.000 1.083 113 K HN 0.402 nan 8.250 nan 0.000 0.443 114 Y N -0.252 119.937 120.300 -0.185 0.000 2.519 114 Y HA 0.218 4.736 4.550 -0.053 0.000 0.324 114 Y C 1.376 177.264 175.900 -0.020 0.000 1.214 114 Y CA -0.313 57.735 58.100 -0.086 0.000 1.260 114 Y CB 1.275 39.717 38.460 -0.029 0.000 1.311 114 Y HN 0.745 nan 8.280 nan 0.000 0.505 115 A N 0.912 123.863 122.820 0.218 0.000 1.972 115 A HA 0.323 4.612 4.320 -0.052 0.000 0.219 115 A C 0.782 178.511 177.584 0.243 0.000 1.169 115 A CA 1.750 53.886 52.037 0.164 0.000 0.635 115 A CB -0.545 18.532 19.000 0.129 0.000 0.810 115 A HN 0.761 nan 8.150 nan 0.000 0.446 116 A N -1.887 121.125 122.820 0.321 0.000 2.564 116 A HA 0.664 4.953 4.320 -0.052 0.000 0.291 116 A C -1.052 176.791 177.584 0.431 0.000 1.102 116 A CA -0.192 52.099 52.037 0.423 0.000 0.660 116 A CB 0.701 20.006 19.000 0.509 0.000 1.283 116 A HN 0.221 nan 8.150 nan 0.000 0.430 117 E N -0.006 120.456 120.200 0.437 0.000 2.278 117 E HA 0.494 4.812 4.350 -0.052 0.000 0.272 117 E C -1.996 174.682 176.600 0.130 0.000 0.890 117 E CA -0.644 55.917 56.400 0.269 0.000 0.770 117 E CB 1.727 31.553 29.700 0.211 0.000 1.212 117 E HN 0.757 nan 8.360 nan 0.000 0.415 118 L N 4.638 125.875 121.223 0.024 0.000 2.292 118 L HA 0.413 4.722 4.340 -0.052 0.000 0.284 118 L C -1.428 175.349 176.870 -0.155 0.000 1.065 118 L CA 0.003 54.663 54.840 -0.300 0.000 0.806 118 L CB 0.867 42.738 42.059 -0.313 0.000 1.175 118 L HN 0.624 nan 8.230 nan 0.000 0.431 119 H N 5.505 124.403 119.070 -0.287 0.000 2.646 119 H HA 0.454 4.978 4.556 -0.054 0.000 0.328 119 H C -1.045 174.157 175.328 -0.211 0.000 0.998 119 H CA -0.842 55.099 56.048 -0.179 0.000 1.225 119 H CB 1.380 31.037 29.762 -0.174 0.000 1.457 119 H HN 0.501 nan 8.280 nan 0.000 0.505 120 L N 4.694 125.956 121.223 0.065 0.000 2.264 120 L HA 0.239 4.547 4.340 -0.052 0.000 0.287 120 L C -0.354 176.515 176.870 -0.001 0.000 1.039 120 L CA -0.668 54.196 54.840 0.040 0.000 0.829 120 L CB 0.996 43.117 42.059 0.104 0.000 1.211 120 L HN 0.367 nan 8.230 nan 0.000 0.427 121 V N 2.847 122.738 119.914 -0.040 0.000 2.498 121 V HA 0.275 4.364 4.120 -0.052 0.000 0.279 121 V C -0.356 175.673 176.094 -0.108 0.000 1.048 121 V CA -0.474 61.854 62.300 0.046 0.000 0.967 121 V CB 0.631 32.579 31.823 0.209 0.000 0.988 121 V HN 0.620 nan 8.190 nan 0.000 0.473 122 H N 3.313 122.494 119.070 0.185 0.000 2.768 122 H HA 0.629 5.155 4.556 -0.050 0.000 0.371 122 H C -0.757 174.809 175.328 0.397 0.000 1.151 122 H CA -0.696 55.483 56.048 0.218 0.000 1.165 122 H CB 1.539 31.376 29.762 0.124 0.000 1.722 122 H HN 0.791 nan 8.280 nan 0.000 0.543 123 W N 1.270 122.795 121.300 0.375 0.000 2.736 123 W HA 0.433 5.061 4.660 -0.053 0.000 0.335 123 W C -0.696 175.832 176.519 0.016 0.000 1.059 123 W CA -0.916 56.574 57.345 0.241 0.000 1.226 123 W CB 0.963 30.560 29.460 0.229 0.000 1.416 123 W HN 0.459 nan 8.180 nan 0.000 0.505 124 N N 3.282 121.940 118.700 -0.071 0.000 2.427 124 N HA -0.020 4.689 4.740 -0.052 0.000 0.269 124 N C 0.692 176.040 175.510 -0.270 0.000 1.235 124 N CA 0.618 53.255 53.050 -0.688 0.000 0.934 124 N CB 0.840 38.964 38.487 -0.605 0.000 1.121 124 N HN 0.547 nan 8.380 nan 0.000 0.480 128 Y N 1.642 121.988 120.300 0.076 0.000 2.466 128 Y HA 0.359 4.878 4.550 -0.053 0.000 0.272 128 Y C 1.836 177.802 175.900 0.109 0.000 1.169 128 Y CA 0.619 58.766 58.100 0.079 0.000 1.285 128 Y CB 0.894 39.383 38.460 0.048 0.000 1.078 128 Y HN 0.484 nan 8.280 nan 0.000 0.523 129 G N 0.675 109.669 108.800 0.322 0.000 2.990 129 G HA2 -0.349 3.579 3.960 -0.052 0.000 0.225 129 G HA3 -0.349 3.579 3.960 -0.052 0.000 0.225 129 G C -0.047 174.944 174.900 0.151 0.000 1.304 129 G CA 0.621 45.871 45.100 0.250 0.000 0.816 129 G HN 0.518 nan 8.290 nan 0.000 0.528 130 D N -1.979 118.321 120.400 -0.167 0.000 2.583 130 D HA 0.586 5.195 4.640 -0.052 0.000 0.248 130 D C 0.592 176.371 176.300 -0.868 0.000 1.209 130 D CA -0.317 53.269 54.000 -0.690 0.000 0.848 130 D CB 0.141 40.761 40.800 -0.298 0.000 1.431 130 D HN 0.247 nan 8.370 nan 0.000 0.436 131 F N 1.022 120.220 119.950 -1.253 0.000 2.126 131 F HA 0.024 4.523 4.527 -0.047 0.000 0.299 131 F C 2.209 177.793 175.800 -0.359 0.000 1.096 131 F CA 2.506 60.000 58.000 -0.843 0.000 1.255 131 F CB -0.419 38.174 39.000 -0.677 0.000 0.997 131 F HN 0.546 nan 8.300 nan 0.000 0.479 132 G N 0.276 108.973 108.800 -0.172 0.000 2.442 132 G HA2 -0.251 3.678 3.960 -0.052 0.000 0.219 132 G HA3 -0.251 3.678 3.960 -0.052 0.000 0.219 132 G C 1.745 176.523 174.900 -0.204 0.000 1.141 132 G CA 0.828 45.844 45.100 -0.139 0.000 0.763 132 G HN 0.209 nan 8.290 nan 0.000 0.554 133 K N 0.853 121.135 120.400 -0.196 0.000 2.116 133 K HA 0.186 4.475 4.320 -0.052 0.000 0.203 133 K C 2.857 179.295 176.600 -0.271 0.000 1.052 133 K CA 0.976 57.159 56.287 -0.174 0.000 0.952 133 K CB -0.810 31.646 32.500 -0.075 0.000 0.729 133 K HN 0.244 nan 8.250 nan 0.000 0.446 134 A N 1.707 124.381 122.820 -0.242 0.000 1.978 134 A HA -0.134 4.155 4.320 -0.052 0.000 0.220 134 A C 2.119 179.501 177.584 -0.337 0.000 1.170 134 A CA 1.881 53.785 52.037 -0.222 0.000 0.636 134 A CB -0.817 18.175 19.000 -0.013 0.000 0.810 134 A HN 0.177 nan 8.150 nan 0.000 0.448 135 V N -2.895 116.771 119.914 -0.412 0.000 3.590 135 V HA 0.019 4.107 4.120 -0.052 0.000 0.272 135 V C 1.021 176.979 176.094 -0.226 0.000 1.233 135 V CA 1.540 63.641 62.300 -0.331 0.000 1.182 135 V CB -0.881 30.727 31.823 -0.358 0.000 0.901 135 V HN 0.613 nan 8.190 nan 0.000 0.485 136 Q N -0.221 119.425 119.800 -0.257 0.000 2.171 136 Q HA 0.332 4.641 4.340 -0.052 0.000 0.218 136 Q C -0.196 175.655 176.000 -0.249 0.000 0.822 136 Q CA -0.102 55.575 55.803 -0.210 0.000 0.987 136 Q CB 0.750 29.374 28.738 -0.190 0.000 1.144 136 Q HN 0.634 nan 8.270 nan 0.000 0.494 137 Q N 0.428 120.040 119.800 -0.313 0.000 2.365 137 Q HA 0.242 4.550 4.340 -0.052 0.000 0.269 137 Q C -2.007 173.917 176.000 -0.126 0.000 1.061 137 Q CA -2.015 53.604 55.803 -0.307 0.000 0.816 137 Q CB 1.717 30.027 28.738 -0.714 0.000 1.325 137 Q HN -0.077 nan 8.270 nan 0.000 0.446 138 P HA -0.127 nan 4.420 nan 0.000 0.225 138 P C 0.036 177.365 177.300 0.047 0.000 1.148 138 P CA 1.268 64.371 63.100 0.006 0.000 0.779 138 P CB 0.412 32.125 31.700 0.022 0.000 0.780 139 D N -1.667 118.794 120.400 0.102 0.000 2.720 139 D HA 0.159 4.768 4.640 -0.052 0.000 0.285 139 D C 1.479 177.968 176.300 0.314 0.000 1.359 139 D CA -0.543 53.571 54.000 0.190 0.000 0.818 139 D CB -0.877 40.050 40.800 0.211 0.000 1.108 139 D HN -0.003 nan 8.370 nan 0.000 0.474 140 G N 0.139 109.056 108.800 0.194 0.000 2.464 140 G HA2 0.177 4.106 3.960 -0.052 0.000 0.217 140 G HA3 0.177 4.106 3.960 -0.052 0.000 0.217 140 G C 0.581 175.648 174.900 0.279 0.000 1.138 140 G CA 0.305 45.538 45.100 0.221 0.000 0.793 140 G HN 0.297 nan 8.290 nan 0.000 0.539 141 L N -0.536 120.824 121.223 0.229 0.000 2.333 141 L HA 0.768 5.077 4.340 -0.052 0.000 0.263 141 L C -0.719 176.189 176.870 0.063 0.000 1.014 141 L CA -1.213 53.762 54.840 0.226 0.000 0.820 141 L CB 2.516 44.604 42.059 0.048 0.000 1.352 141 L HN -0.021 nan 8.230 nan 0.000 0.421 142 A N 1.683 124.482 122.820 -0.034 0.000 2.385 142 A HA 0.745 5.034 4.320 -0.052 0.000 0.290 142 A C -1.158 176.267 177.584 -0.266 0.000 1.094 142 A CA -0.436 51.367 52.037 -0.391 0.000 0.729 142 A CB 1.531 20.035 19.000 -0.827 0.000 1.194 142 A HN 0.335 nan 8.150 nan 0.000 0.442 143 V N 3.275 122.870 119.914 -0.532 0.000 2.417 143 V HA 0.403 4.491 4.120 -0.052 0.000 0.291 143 V C -0.526 175.377 176.094 -0.318 0.000 1.024 143 V CA -0.591 61.418 62.300 -0.485 0.000 0.861 143 V CB 1.442 32.586 31.823 -1.132 0.000 0.985 143 V HN 0.802 nan 8.190 nan 0.000 0.436 144 L N 5.132 126.325 121.223 -0.050 0.000 2.260 144 L HA 0.777 5.085 4.340 -0.052 0.000 0.289 144 L C 0.558 177.490 176.870 0.105 0.000 1.057 144 L CA 0.307 55.145 54.840 -0.003 0.000 0.811 144 L CB 0.715 42.798 42.059 0.041 0.000 1.184 144 L HN 0.720 nan 8.230 nan 0.000 0.429 145 G N 6.316 115.202 108.800 0.144 0.000 2.379 145 G HA2 0.651 4.579 3.960 -0.052 0.000 0.327 145 G HA3 0.651 4.579 3.960 -0.052 0.000 0.327 145 G C -0.947 173.899 174.900 -0.089 0.000 1.145 145 G CA -0.431 44.783 45.100 0.189 0.000 0.905 145 G HN 0.585 nan 8.290 nan 0.000 0.466 146 I N 1.430 121.927 120.570 -0.120 0.000 2.499 146 I HA 0.314 4.453 4.170 -0.052 0.000 0.288 146 I C -0.869 175.146 176.117 -0.170 0.000 1.048 146 I CA -0.675 60.522 61.300 -0.172 0.000 1.062 146 I CB 2.183 40.158 38.000 -0.042 0.000 1.238 146 I HN 0.245 nan 8.210 nan 0.000 0.426 147 F N 5.842 125.760 119.950 -0.053 0.000 2.389 147 F HA 0.410 4.905 4.527 -0.053 0.000 0.337 147 F C -0.062 175.689 175.800 -0.083 0.000 1.112 147 F CA -0.417 57.471 58.000 -0.185 0.000 1.192 147 F CB 0.644 39.173 39.000 -0.786 0.000 1.185 147 F HN 0.144 nan 8.300 nan 0.000 0.552 148 L N 3.496 124.875 121.223 0.261 0.000 2.333 148 L HA 0.442 4.751 4.340 -0.052 0.000 0.280 148 L C -0.377 176.656 176.870 0.272 0.000 1.004 148 L CA -0.675 54.304 54.840 0.232 0.000 0.820 148 L CB 1.682 43.890 42.059 0.248 0.000 1.247 148 L HN 0.575 nan 8.230 nan 0.000 0.416 149 K N 1.995 122.536 120.400 0.235 0.000 2.267 149 K HA 0.775 5.064 4.320 -0.052 0.000 0.246 149 K C -1.053 175.618 176.600 0.117 0.000 0.954 149 K CA -0.943 55.490 56.287 0.242 0.000 0.824 149 K CB 2.025 34.696 32.500 0.285 0.000 1.167 149 K HN 0.147 nan 8.250 nan 0.000 0.431 150 V N 1.968 121.927 119.914 0.075 0.000 2.455 150 V HA 0.414 4.503 4.120 -0.052 0.000 0.273 150 V C 0.564 176.673 176.094 0.026 0.000 1.045 150 V CA 0.694 63.011 62.300 0.027 0.000 0.976 150 V CB 0.251 32.079 31.823 0.008 0.000 0.993 150 V HN 1.095 nan 8.190 nan 0.000 0.475 151 G N 3.768 112.578 108.800 0.016 0.000 3.078 151 G HA2 0.325 4.254 3.960 -0.052 0.000 0.131 151 G HA3 0.325 4.254 3.960 -0.052 0.000 0.131 151 G C -0.115 174.790 174.900 0.008 0.000 1.219 151 G CA 0.287 45.397 45.100 0.016 0.000 1.319 151 G HN 0.794 nan 8.290 nan 0.000 0.653 152 S N 0.346 116.054 115.700 0.013 0.000 2.603 152 S HA 0.664 5.103 4.470 -0.052 0.000 0.268 152 S C 0.520 175.125 174.600 0.007 0.000 1.317 152 S CA 0.438 58.644 58.200 0.009 0.000 1.012 152 S CB 1.323 64.531 63.200 0.013 0.000 0.926 152 S HN 1.745 nan 8.310 nan 0.000 0.539 153 A N 1.194 124.016 122.820 0.003 0.000 2.445 153 A HA 0.462 4.750 4.320 -0.052 0.000 0.242 153 A C 0.250 177.847 177.584 0.021 0.000 1.075 153 A CA -0.412 51.626 52.037 0.002 0.000 0.777 153 A CB -0.076 18.924 19.000 -0.000 0.000 1.013 153 A HN 0.773 nan 8.150 nan 0.000 0.493 154 K N 3.129 123.547 120.400 0.031 0.000 2.292 154 K HA 0.438 4.726 4.320 -0.052 0.000 0.270 154 K C -2.255 174.391 176.600 0.075 0.000 1.062 154 K CA -2.191 54.132 56.287 0.059 0.000 0.916 154 K CB 1.015 33.565 32.500 0.083 0.000 1.166 154 K HN 0.296 nan 8.250 nan 0.000 0.458 155 P HA -0.153 nan 4.420 nan 0.000 0.214 155 P C 0.906 178.274 177.300 0.112 0.000 1.163 155 P CA 1.405 64.549 63.100 0.072 0.000 0.889 155 P CB 0.181 31.912 31.700 0.051 0.000 0.790 156 G N -0.866 108.006 108.800 0.119 0.000 2.535 156 G HA2 -0.201 3.727 3.960 -0.052 0.000 0.218 156 G HA3 -0.201 3.727 3.960 -0.052 0.000 0.218 156 G C 1.296 176.403 174.900 0.346 0.000 1.122 156 G CA 0.260 45.459 45.100 0.166 0.000 0.769 156 G HN 0.246 nan 8.290 nan 0.000 0.549 157 L N -0.563 120.840 121.223 0.299 0.000 2.477 157 L HA 0.319 4.627 4.340 -0.052 0.000 0.220 157 L C 2.475 179.516 176.870 0.285 0.000 1.106 157 L CA 0.898 55.952 54.840 0.358 0.000 0.851 157 L CB 0.074 42.283 42.059 0.251 0.000 0.994 157 L HN 0.145 nan 8.230 nan 0.000 0.462 158 Q N 0.416 120.344 119.800 0.213 0.000 2.096 158 Q HA -0.245 4.064 4.340 -0.052 0.000 0.204 158 Q C 2.081 178.191 176.000 0.183 0.000 0.982 158 Q CA 1.933 57.826 55.803 0.151 0.000 0.850 158 Q CB -0.093 28.708 28.738 0.105 0.000 0.901 158 Q HN 0.464 nan 8.270 nan 0.000 0.422 159 K N -1.076 119.493 120.400 0.282 0.000 2.147 159 K HA -0.103 4.186 4.320 -0.052 0.000 0.205 159 K C 1.938 178.749 176.600 0.351 0.000 1.049 159 K CA 1.348 57.825 56.287 0.317 0.000 0.936 159 K CB -0.051 32.690 32.500 0.403 0.000 0.722 159 K HN 0.082 nan 8.250 nan 0.000 0.446 160 V N 0.723 120.816 119.914 0.299 0.000 2.307 160 V HA -0.204 3.885 4.120 -0.052 0.000 0.245 160 V C 2.231 178.264 176.094 -0.101 0.000 1.045 160 V CA 1.356 63.675 62.300 0.032 0.000 1.024 160 V CB -0.249 31.629 31.823 0.093 0.000 0.651 160 V HN 0.068 nan 8.190 nan 0.000 0.449 161 V N 0.365 120.289 119.914 0.016 0.000 2.287 161 V HA -0.281 3.808 4.120 -0.052 0.000 0.248 161 V C 2.282 178.334 176.094 -0.069 0.000 1.053 161 V CA 2.288 64.570 62.300 -0.030 0.000 1.027 161 V CB -0.714 31.115 31.823 0.011 0.000 0.646 161 V HN 0.564 nan 8.190 nan 0.000 0.447 162 D N -0.555 119.838 120.400 -0.011 0.000 2.218 162 D HA -0.117 4.491 4.640 -0.052 0.000 0.204 162 D C 1.954 178.231 176.300 -0.039 0.000 0.976 162 D CA 1.139 55.133 54.000 -0.010 0.000 0.853 162 D CB -0.108 40.714 40.800 0.036 0.000 0.939 162 D HN 0.367 nan 8.370 nan 0.000 0.481 163 V N 0.681 120.557 119.914 -0.063 0.000 3.406 163 V HA -0.021 4.068 4.120 -0.052 0.000 0.263 163 V C 2.130 178.091 176.094 -0.221 0.000 1.172 163 V CA 0.349 62.586 62.300 -0.106 0.000 1.140 163 V CB -0.195 31.581 31.823 -0.078 0.000 0.784 163 V HN 0.150 nan 8.190 nan 0.000 0.467 164 L N -0.303 120.744 121.223 -0.293 0.000 2.187 164 L HA -0.187 4.122 4.340 -0.052 0.000 0.213 164 L C 2.237 178.975 176.870 -0.220 0.000 1.100 164 L CA 1.686 56.311 54.840 -0.359 0.000 0.765 164 L CB -0.679 41.131 42.059 -0.415 0.000 0.904 164 L HN 0.341 nan 8.230 nan 0.000 0.437 165 D N -0.235 120.076 120.400 -0.148 0.000 2.182 165 D HA -0.146 4.463 4.640 -0.052 0.000 0.201 165 D C 2.297 178.543 176.300 -0.089 0.000 0.986 165 D CA 1.632 55.573 54.000 -0.098 0.000 0.847 165 D CB 0.063 40.822 40.800 -0.068 0.000 0.942 165 D HN 0.360 nan 8.370 nan 0.000 0.467 166 S N -0.192 115.449 115.700 -0.098 0.000 2.562 166 S HA -0.020 4.419 4.470 -0.052 0.000 0.221 166 S C 1.437 175.982 174.600 -0.091 0.000 0.975 166 S CA -0.135 58.017 58.200 -0.080 0.000 0.918 166 S CB -0.407 62.755 63.200 -0.064 0.000 0.772 166 S HN 0.453 nan 8.310 nan 0.000 0.531 167 I N -2.102 118.393 120.570 -0.126 0.000 3.176 167 I HA 0.509 4.647 4.170 -0.052 0.000 0.339 167 I C 0.998 177.053 176.117 -0.104 0.000 1.505 167 I CA -0.759 60.470 61.300 -0.118 0.000 0.969 167 I CB 0.494 38.399 38.000 -0.160 0.000 1.636 167 I HN -0.045 nan 8.210 nan 0.000 0.523 168 K N 1.710 122.060 120.400 -0.083 0.000 2.147 168 K HA -0.042 4.247 4.320 -0.052 0.000 0.205 168 K C 0.726 177.304 176.600 -0.036 0.000 1.049 168 K CA 1.830 58.079 56.287 -0.063 0.000 0.936 168 K CB 0.095 32.565 32.500 -0.049 0.000 0.722 168 K HN 0.704 nan 8.250 nan 0.000 0.446 169 T N -1.768 112.768 114.554 -0.031 0.000 2.942 169 T HA 0.240 4.559 4.350 -0.052 0.000 0.289 169 T C -0.702 173.986 174.700 -0.020 0.000 1.044 169 T CA -1.126 60.964 62.100 -0.017 0.000 1.023 169 T CB 1.747 70.607 68.868 -0.014 0.000 1.123 169 T HN 0.074 nan 8.240 nan 0.000 0.512 170 K N 0.169 120.560 120.400 -0.015 0.000 2.491 170 K HA 0.288 4.577 4.320 -0.052 0.000 0.279 170 K C 1.405 177.981 176.600 -0.039 0.000 1.026 170 K CA 1.382 57.650 56.287 -0.033 0.000 1.070 170 K CB -0.687 31.785 32.500 -0.048 0.000 0.887 170 K HN 1.119 nan 8.250 nan 0.000 0.481 171 G N 3.296 112.072 108.800 -0.041 0.000 2.234 171 G HA2 -0.248 3.681 3.960 -0.052 0.000 0.235 171 G HA3 -0.248 3.681 3.960 -0.052 0.000 0.235 171 G C -0.227 174.652 174.900 -0.035 0.000 0.997 171 G CA -0.023 45.054 45.100 -0.038 0.000 0.623 171 G HN 0.596 nan 8.290 nan 0.000 0.514 172 K N 1.363 121.740 120.400 -0.037 0.000 2.270 172 K HA 0.545 4.833 4.320 -0.052 0.000 0.276 172 K C 0.350 176.920 176.600 -0.051 0.000 1.023 172 K CA 0.627 56.888 56.287 -0.043 0.000 0.955 172 K CB 1.263 33.736 32.500 -0.046 0.000 0.975 172 K HN 0.578 nan 8.250 nan 0.000 0.471 173 S N -0.130 115.538 115.700 -0.052 0.000 2.627 173 S HA 0.835 5.273 4.470 -0.052 0.000 0.283 173 S C -1.331 173.235 174.600 -0.057 0.000 1.127 173 S CA -1.055 57.109 58.200 -0.061 0.000 0.863 173 S CB 2.166 65.337 63.200 -0.049 0.000 1.121 173 S HN 0.661 nan 8.310 nan 0.000 0.479 174 A N 0.900 123.683 122.820 -0.061 0.000 2.520 174 A HA 0.657 4.945 4.320 -0.052 0.000 0.298 174 A C -1.294 176.297 177.584 0.011 0.000 1.051 174 A CA -0.825 51.194 52.037 -0.030 0.000 0.690 174 A CB 0.924 19.899 19.000 -0.042 0.000 1.281 174 A HN 0.800 nan 8.150 nan 0.000 0.402 175 D N 0.529 120.948 120.400 0.032 0.000 2.472 175 D HA 0.271 4.880 4.640 -0.052 0.000 0.237 175 D C -1.114 175.276 176.300 0.151 0.000 1.141 175 D CA 1.410 55.442 54.000 0.054 0.000 0.875 175 D CB 0.678 41.494 40.800 0.027 0.000 1.192 175 D HN 0.358 nan 8.370 nan 0.000 0.450 176 F N 1.782 121.683 119.950 -0.083 0.000 3.065 176 F HA 0.077 4.580 4.527 -0.040 0.000 0.383 176 F C -0.217 175.543 175.800 -0.068 0.000 1.259 176 F CA -0.529 57.420 58.000 -0.085 0.000 1.217 176 F CB 0.455 39.366 39.000 -0.149 0.000 2.042 176 F HN 0.099 nan 8.300 nan 0.000 0.641 177 T N -1.079 113.376 114.554 -0.165 0.000 2.927 177 T HA 0.372 4.691 4.350 -0.052 0.000 0.281 177 T C 0.372 174.962 174.700 -0.182 0.000 0.998 177 T CA -0.328 61.688 62.100 -0.140 0.000 1.019 177 T CB 1.298 70.127 68.868 -0.066 0.000 1.061 177 T HN 0.467 nan 8.240 nan 0.000 0.518 178 N N -1.213 117.434 118.700 -0.088 0.000 2.725 178 N HA -0.179 4.530 4.740 -0.052 0.000 0.249 178 N C -1.052 174.428 175.510 -0.051 0.000 1.103 178 N CA 0.484 53.501 53.050 -0.055 0.000 0.707 178 N CB -1.741 36.712 38.487 -0.057 0.000 1.043 178 N HN 0.638 nan 8.380 nan 0.000 0.553 179 F N 1.349 121.188 119.950 -0.185 0.000 2.404 179 F HA 0.379 4.880 4.527 -0.044 0.000 0.345 179 F C 0.216 176.089 175.800 0.122 0.000 1.110 179 F CA -1.129 56.813 58.000 -0.097 0.000 1.130 179 F CB 0.869 39.792 39.000 -0.130 0.000 1.129 179 F HN -0.037 nan 8.300 nan 0.000 0.500 180 D N 8.367 128.361 120.400 -0.677 0.000 2.412 180 D HA 0.283 4.891 4.640 -0.052 0.000 0.224 180 D C -1.747 174.234 176.300 -0.533 0.000 1.093 180 D CA -2.527 51.244 54.000 -0.381 0.000 0.850 180 D CB 1.557 42.208 40.800 -0.247 0.000 1.046 180 D HN 0.294 nan 8.370 nan 0.000 0.507 181 P HA -0.083 nan 4.420 nan 0.000 0.230 181 P C 0.999 178.340 177.300 0.068 0.000 1.158 181 P CA 0.387 63.524 63.100 0.063 0.000 0.769 181 P CB 0.417 32.118 31.700 0.001 0.000 0.807 182 R N -0.185 120.362 120.500 0.078 0.000 2.241 182 R HA -0.004 4.305 4.340 -0.052 0.000 0.224 182 R C 2.422 178.736 176.300 0.023 0.000 1.101 182 R CA 1.154 57.311 56.100 0.095 0.000 0.995 182 R CB -0.901 29.438 30.300 0.065 0.000 0.870 182 R HN 0.242 nan 8.270 nan 0.000 0.463 183 G N 0.197 108.976 108.800 -0.035 0.000 2.679 183 G HA2 -0.094 3.835 3.960 -0.052 0.000 0.212 183 G HA3 -0.094 3.835 3.960 -0.052 0.000 0.212 183 G C 1.133 176.071 174.900 0.063 0.000 1.137 183 G CA 0.124 45.219 45.100 -0.008 0.000 0.787 183 G HN 0.183 nan 8.290 nan 0.000 0.534 184 L N -0.003 121.265 121.223 0.076 0.000 2.640 184 L HA 0.381 4.690 4.340 -0.052 0.000 0.230 184 L C 0.509 177.413 176.870 0.058 0.000 1.123 184 L CA -0.228 54.669 54.840 0.095 0.000 0.900 184 L CB 0.102 42.197 42.059 0.060 0.000 1.146 184 L HN 0.044 nan 8.230 nan 0.000 0.484 185 L N 1.896 123.145 121.223 0.043 0.000 2.371 185 L HA 0.312 4.620 4.340 -0.052 0.000 0.272 185 L C -1.752 175.125 176.870 0.012 0.000 1.124 185 L CA -1.728 53.124 54.840 0.019 0.000 0.816 185 L CB 0.338 42.396 42.059 -0.001 0.000 1.129 185 L HN -0.130 nan 8.230 nan 0.000 0.448 186 P HA 0.059 nan 4.420 nan 0.000 0.289 186 P C 0.164 177.454 177.300 -0.017 0.000 1.299 186 P CA -0.416 62.683 63.100 -0.001 0.000 0.766 186 P CB 1.019 32.714 31.700 -0.007 0.000 1.226 187 E N -0.554 119.633 120.200 -0.021 0.000 2.072 187 E HA -0.051 4.268 4.350 -0.052 0.000 0.190 187 E C 0.564 177.138 176.600 -0.044 0.000 0.982 187 E CA 0.525 56.908 56.400 -0.029 0.000 0.803 187 E CB 0.052 29.737 29.700 -0.025 0.000 0.755 187 E HN 0.345 nan 8.360 nan 0.000 0.453 188 S N -0.405 115.259 115.700 -0.059 0.000 2.565 188 S HA 0.301 4.740 4.470 -0.052 0.000 0.290 188 S C 0.350 174.906 174.600 -0.074 0.000 1.150 188 S CA -0.687 57.465 58.200 -0.079 0.000 1.058 188 S CB 1.079 64.205 63.200 -0.124 0.000 1.032 188 S HN 0.273 nan 8.310 nan 0.000 0.510 189 L N 2.606 123.795 121.223 -0.057 0.000 2.818 189 L HA 0.316 4.624 4.340 -0.052 0.000 0.243 189 L C -0.191 176.715 176.870 0.061 0.000 1.185 189 L CA -0.258 54.572 54.840 -0.017 0.000 0.988 189 L CB -0.018 42.028 42.059 -0.022 0.000 1.292 189 L HN 0.552 nan 8.230 nan 0.000 0.519 190 D N 1.083 121.445 120.400 -0.063 0.000 2.423 190 D HA 0.225 4.833 4.640 -0.052 0.000 0.238 190 D C -0.404 175.856 176.300 -0.067 0.000 1.142 190 D CA 0.741 54.657 54.000 -0.139 0.000 0.884 190 D CB 0.733 41.230 40.800 -0.505 0.000 1.199 190 D HN 0.124 nan 8.370 nan 0.000 0.438 191 Y N -1.732 118.538 120.300 -0.051 0.000 2.705 191 Y HA 0.627 5.146 4.550 -0.052 0.000 0.332 191 Y C -1.529 174.383 175.900 0.020 0.000 1.221 191 Y CA -1.431 56.641 58.100 -0.048 0.000 1.059 191 Y CB 1.130 39.595 38.460 0.007 0.000 1.298 191 Y HN 0.234 nan 8.280 nan 0.000 0.459 192 W N 0.697 122.258 121.300 0.435 0.000 2.761 192 W HA 0.627 5.255 4.660 -0.053 0.000 0.340 192 W C -0.873 175.887 176.519 0.401 0.000 1.072 192 W CA -0.759 56.765 57.345 0.297 0.000 1.215 192 W CB 2.370 31.978 29.460 0.247 0.000 1.420 192 W HN 0.714 nan 8.180 nan 0.000 0.519 193 T N 2.565 117.462 114.554 0.572 0.000 2.916 193 T HA 0.690 5.008 4.350 -0.052 0.000 0.305 193 T C -1.692 173.259 174.700 0.418 0.000 1.119 193 T CA -0.201 62.157 62.100 0.429 0.000 1.008 193 T CB 1.464 70.537 68.868 0.341 0.000 1.129 193 T HN 0.330 nan 8.240 nan 0.000 0.480 194 Y N 1.261 121.691 120.300 0.217 0.000 2.641 194 Y HA 0.742 5.260 4.550 -0.053 0.000 0.333 194 Y C -3.415 172.610 175.900 0.207 0.000 1.174 194 Y CA -2.632 55.575 58.100 0.177 0.000 1.057 194 Y CB 0.432 38.983 38.460 0.152 0.000 1.322 194 Y HN 0.412 nan 8.280 nan 0.000 0.457 195 P HA 0.557 nan 4.420 nan 0.000 0.287 195 P C -0.331 177.039 177.300 0.117 0.000 1.281 195 P CA 0.275 63.409 63.100 0.056 0.000 0.781 195 P CB 1.685 33.453 31.700 0.113 0.000 0.903 196 G N 1.164 110.020 108.800 0.093 0.000 3.003 196 G HA2 0.679 4.608 3.960 -0.052 0.000 0.243 196 G HA3 0.679 4.608 3.960 -0.052 0.000 0.243 196 G C -0.999 174.069 174.900 0.281 0.000 1.176 196 G CA -0.382 44.892 45.100 0.291 0.000 0.812 196 G HN 0.566 nan 8.290 nan 0.000 0.584 197 S N -1.577 114.367 115.700 0.407 0.000 2.794 197 S HA 0.719 5.158 4.470 -0.052 0.000 0.299 197 S C -1.254 173.577 174.600 0.385 0.000 1.179 197 S CA -0.672 57.696 58.200 0.280 0.000 0.838 197 S CB 1.302 64.610 63.200 0.179 0.000 1.206 197 S HN 0.520 nan 8.310 nan 0.000 0.523 198 L N 2.113 123.457 121.223 0.202 0.000 2.426 198 L HA 0.355 4.664 4.340 -0.052 0.000 0.271 198 L C 1.854 178.847 176.870 0.206 0.000 1.169 198 L CA 0.781 55.739 54.840 0.197 0.000 0.836 198 L CB 0.701 42.785 42.059 0.043 0.000 1.112 198 L HN 1.109 nan 8.230 nan 0.000 0.465 199 T N -3.097 111.627 114.554 0.283 0.000 3.107 199 T HA 0.117 4.436 4.350 -0.052 0.000 0.249 199 T C 0.554 175.362 174.700 0.180 0.000 1.096 199 T CA 0.327 62.573 62.100 0.243 0.000 1.012 199 T CB -0.494 68.530 68.868 0.260 0.000 0.977 199 T HN 0.675 nan 8.240 nan 0.000 0.527 200 T N -1.148 113.350 114.554 -0.093 0.000 2.916 200 T HA 0.641 4.959 4.350 -0.052 0.000 0.292 200 T C -3.379 170.682 174.700 -1.065 0.000 1.055 200 T CA -2.482 59.200 62.100 -0.696 0.000 1.009 200 T CB 1.843 70.397 68.868 -0.523 0.000 1.118 200 T HN -0.239 nan 8.240 nan 0.000 0.497 201 P HA 0.130 nan 4.420 nan 0.000 0.266 201 P C -1.563 175.028 177.300 -1.183 0.000 1.193 201 P CA -1.105 60.843 63.100 -1.919 0.000 0.770 201 P CB 0.126 29.994 31.700 -3.053 0.000 0.836 202 P HA -0.010 nan 4.420 nan 0.000 0.239 202 P C 0.225 177.258 177.300 -0.444 0.000 1.184 202 P CA 0.517 63.195 63.100 -0.703 0.000 0.760 202 P CB -0.106 31.456 31.700 -0.230 0.000 0.884 203 L N -2.867 118.114 121.223 -0.405 0.000 3.843 203 L HA -0.200 4.108 4.340 -0.052 0.000 0.411 203 L C 0.402 177.238 176.870 -0.056 0.000 1.205 203 L CA -0.014 54.719 54.840 -0.179 0.000 0.945 203 L CB -2.358 39.620 42.059 -0.135 0.000 1.929 203 L HN 0.070 nan 8.230 nan 0.000 0.934 204 L N 0.730 121.915 121.223 -0.063 0.000 2.525 204 L HA -0.014 4.294 4.340 -0.052 0.000 0.278 204 L C 1.342 178.217 176.870 0.008 0.000 1.218 204 L CA 0.466 55.289 54.840 -0.028 0.000 0.878 204 L CB 0.164 42.191 42.059 -0.054 0.000 1.127 204 L HN 0.186 nan 8.230 nan 0.000 0.492 205 E N 2.331 122.541 120.200 0.016 0.000 2.392 205 E HA 0.086 4.405 4.350 -0.052 0.000 0.307 205 E C -0.210 176.403 176.600 0.021 0.000 1.505 205 E CA -0.352 56.073 56.400 0.040 0.000 1.716 205 E CB 0.432 30.162 29.700 0.051 0.000 1.450 205 E HN 0.578 nan 8.360 nan 0.000 0.484 206 C N -0.274 119.027 119.300 0.002 0.000 2.711 206 C HA 0.641 5.069 4.460 -0.052 0.000 0.410 206 C C -0.425 174.550 174.990 -0.024 0.000 1.553 206 C CA -0.226 58.781 59.018 -0.019 0.000 1.759 206 C CB 0.680 28.386 27.740 -0.058 0.000 2.077 206 C HN 0.371 nan 8.230 nan 0.000 0.483 207 V N 1.831 121.706 119.914 -0.066 0.000 3.183 207 V HA 0.003 4.092 4.120 -0.052 0.000 0.459 207 V C -0.301 175.658 176.094 -0.224 0.000 0.682 207 V CA 0.543 62.715 62.300 -0.214 0.000 1.997 207 V CB -1.931 29.668 31.823 -0.374 0.000 2.466 207 V HN 1.084 nan 8.190 nan 0.000 0.495 208 T N 5.932 120.312 114.554 -0.290 0.000 2.753 208 T HA 0.449 4.768 4.350 -0.052 0.000 0.297 208 T C -0.268 174.208 174.700 -0.374 0.000 0.981 208 T CA -0.137 61.814 62.100 -0.249 0.000 0.956 208 T CB 0.584 69.314 68.868 -0.229 0.000 0.936 208 T HN 0.524 nan 8.240 nan 0.000 0.463 209 W N 3.572 124.642 121.300 -0.383 0.000 2.272 209 W HA 0.561 5.187 4.660 -0.056 0.000 0.318 209 W C 0.010 176.397 176.519 -0.219 0.000 1.255 209 W CA -0.712 56.423 57.345 -0.350 0.000 1.200 209 W CB 0.561 29.681 29.460 -0.566 0.000 1.170 209 W HN 0.459 nan 8.180 nan 0.000 0.549 210 I N 4.650 125.257 120.570 0.062 0.000 2.466 210 I HA 0.176 4.314 4.170 -0.052 0.000 0.279 210 I C -0.830 175.349 176.117 0.104 0.000 1.033 210 I CA -0.800 60.501 61.300 0.002 0.000 1.123 210 I CB 0.776 38.605 38.000 -0.286 0.000 1.237 210 I HN -0.084 nan 8.210 nan 0.000 0.460 211 V N 6.848 126.903 119.914 0.234 0.000 2.350 211 V HA 0.355 4.444 4.120 -0.052 0.000 0.276 211 V C 0.422 176.681 176.094 0.275 0.000 1.028 211 V CA -0.591 61.812 62.300 0.171 0.000 0.860 211 V CB 1.438 33.351 31.823 0.150 0.000 0.990 211 V HN 0.491 nan 8.190 nan 0.000 0.453 212 L N 4.461 125.737 121.223 0.088 0.000 2.416 212 L HA 0.245 4.554 4.340 -0.052 0.000 0.272 212 L C 1.732 178.659 176.870 0.095 0.000 1.161 212 L CA 0.006 54.882 54.840 0.061 0.000 0.845 212 L CB 0.437 42.490 42.059 -0.011 0.000 1.119 212 L HN 0.706 nan 8.230 nan 0.000 0.464 213 K N 2.419 122.725 120.400 -0.157 0.000 2.057 213 K HA -0.101 4.188 4.320 -0.052 0.000 0.206 213 K C 0.667 177.258 176.600 -0.016 0.000 1.050 213 K CA 1.037 57.136 56.287 -0.313 0.000 0.935 213 K CB 0.220 32.193 32.500 -0.879 0.000 0.715 213 K HN 0.646 nan 8.250 nan 0.000 0.439 214 E N 1.859 122.017 120.200 -0.069 0.000 2.194 214 E HA 0.173 4.492 4.350 -0.052 0.000 0.284 214 E C -2.446 174.181 176.600 0.044 0.000 1.035 214 E CA -2.618 53.775 56.400 -0.012 0.000 0.836 214 E CB 1.184 30.848 29.700 -0.061 0.000 1.070 214 E HN 0.096 nan 8.360 nan 0.000 0.401 215 P HA 0.206 nan 4.420 nan 0.000 0.278 215 P C -0.601 176.739 177.300 0.067 0.000 1.258 215 P CA -0.325 62.810 63.100 0.057 0.000 0.811 215 P CB 0.591 32.298 31.700 0.013 0.000 1.063 216 I N -2.097 118.521 120.570 0.081 0.000 2.577 216 I HA 0.674 4.813 4.170 -0.052 0.000 0.305 216 I C -0.271 175.904 176.117 0.096 0.000 0.986 216 I CA -0.865 60.483 61.300 0.081 0.000 1.189 216 I CB 1.965 40.019 38.000 0.090 0.000 1.355 216 I HN 0.216 nan 8.210 nan 0.000 0.476 217 S N 4.278 120.025 115.700 0.078 0.000 2.509 217 S HA 0.806 5.244 4.470 -0.052 0.000 0.297 217 S C -0.264 174.365 174.600 0.049 0.000 1.118 217 S CA -0.593 57.649 58.200 0.070 0.000 1.074 217 S CB 1.625 64.860 63.200 0.058 0.000 1.038 217 S HN 0.939 nan 8.310 nan 0.000 0.498 218 V N -0.320 119.609 119.914 0.025 0.000 3.074 218 V HA 0.912 5.001 4.120 -0.052 0.000 0.314 218 V C 0.082 176.150 176.094 -0.044 0.000 1.117 218 V CA -0.806 61.480 62.300 -0.023 0.000 1.014 218 V CB 1.330 33.100 31.823 -0.088 0.000 1.057 218 V HN 1.154 nan 8.190 nan 0.000 0.438 219 S N 0.760 116.421 115.700 -0.065 0.000 2.652 219 S HA 0.328 4.767 4.470 -0.052 0.000 0.270 219 S C 1.326 175.870 174.600 -0.094 0.000 1.243 219 S CA 0.364 58.528 58.200 -0.060 0.000 0.999 219 S CB 1.236 64.408 63.200 -0.047 0.000 0.973 219 S HN 1.385 nan 8.310 nan 0.000 0.544 220 S N 0.714 116.374 115.700 -0.067 0.000 2.370 220 S HA -0.174 4.265 4.470 -0.052 0.000 0.226 220 S C 1.574 176.115 174.600 -0.097 0.000 1.033 220 S CA 1.881 60.038 58.200 -0.072 0.000 1.011 220 S CB -0.840 62.336 63.200 -0.040 0.000 0.852 220 S HN 0.810 nan 8.310 nan 0.000 0.457 221 E N 0.867 121.016 120.200 -0.084 0.000 2.110 221 E HA -0.123 4.195 4.350 -0.052 0.000 0.193 221 E C 2.391 178.911 176.600 -0.134 0.000 0.988 221 E CA 1.280 57.628 56.400 -0.086 0.000 0.804 221 E CB -0.186 29.480 29.700 -0.058 0.000 0.745 221 E HN 0.620 nan 8.360 nan 0.000 0.458 222 Q N -0.016 119.680 119.800 -0.172 0.000 2.046 222 Q HA -0.101 4.207 4.340 -0.052 0.000 0.200 222 Q C 2.355 178.048 176.000 -0.512 0.000 0.975 222 Q CA 1.310 56.954 55.803 -0.264 0.000 0.836 222 Q CB -0.172 28.424 28.738 -0.236 0.000 0.896 222 Q HN 0.202 nan 8.270 nan 0.000 0.428 223 V N 0.683 120.280 119.914 -0.529 0.000 2.667 223 V HA -0.170 3.919 4.120 -0.052 0.000 0.252 223 V C 1.937 177.788 176.094 -0.406 0.000 1.065 223 V CA 0.851 62.724 62.300 -0.712 0.000 1.083 223 V CB -0.143 31.429 31.823 -0.418 0.000 0.692 223 V HN 0.285 nan 8.190 nan 0.000 0.468 224 L N 0.356 121.443 121.223 -0.228 0.000 2.083 224 L HA -0.080 4.229 4.340 -0.052 0.000 0.209 224 L C 2.459 179.276 176.870 -0.088 0.000 1.083 224 L CA 1.852 56.628 54.840 -0.107 0.000 0.752 224 L CB -0.783 41.233 42.059 -0.071 0.000 0.899 224 L HN 0.228 nan 8.230 nan 0.000 0.433 225 K N -1.143 119.186 120.400 -0.119 0.000 2.148 225 K HA -0.115 4.174 4.320 -0.052 0.000 0.204 225 K C 2.091 178.681 176.600 -0.017 0.000 1.050 225 K CA 0.985 57.233 56.287 -0.064 0.000 0.942 225 K CB -0.556 31.904 32.500 -0.066 0.000 0.724 225 K HN 0.219 nan 8.250 nan 0.000 0.446 226 F N 1.790 121.494 119.950 -0.411 0.000 2.134 226 F HA -0.092 4.411 4.527 -0.040 0.000 0.299 226 F C 2.118 177.698 175.800 -0.368 0.000 1.097 226 F CA 1.009 58.584 58.000 -0.708 0.000 1.264 226 F CB -0.688 37.465 39.000 -1.410 0.000 1.001 226 F HN 0.010 nan 8.300 nan 0.000 0.479 227 R N 0.178 120.711 120.500 0.055 0.000 2.328 227 R HA -0.085 4.223 4.340 -0.052 0.000 0.207 227 R C 1.536 177.921 176.300 0.142 0.000 1.056 227 R CA 0.593 56.838 56.100 0.241 0.000 1.016 227 R CB -0.280 30.135 30.300 0.193 0.000 0.872 227 R HN 0.289 nan 8.270 nan 0.000 0.471 228 K N 0.358 120.796 120.400 0.064 0.000 2.404 228 K HA 0.149 4.437 4.320 -0.052 0.000 0.194 228 K C 0.396 177.006 176.600 0.016 0.000 1.023 228 K CA -0.005 56.299 56.287 0.029 0.000 1.094 228 K CB 0.325 32.822 32.500 -0.004 0.000 0.841 228 K HN 0.076 nan 8.250 nan 0.000 0.523 229 L N 1.103 122.349 121.223 0.038 0.000 2.472 229 L HA 0.070 4.379 4.340 -0.052 0.000 0.260 229 L C 0.131 176.993 176.870 -0.014 0.000 1.209 229 L CA -0.028 54.824 54.840 0.019 0.000 0.817 229 L CB 0.399 42.514 42.059 0.094 0.000 1.106 229 L HN 0.129 nan 8.230 nan 0.000 0.479 230 N N -0.540 118.142 118.700 -0.031 0.000 2.272 230 N HA 0.274 4.983 4.740 -0.052 0.000 0.305 230 N C -0.089 175.408 175.510 -0.023 0.000 1.103 230 N CA -0.708 52.323 53.050 -0.033 0.000 0.791 230 N CB 1.805 40.301 38.487 0.014 0.000 1.356 230 N HN 0.351 nan 8.380 nan 0.000 0.486 231 F N 0.608 120.577 119.950 0.031 0.000 2.234 231 F HA -0.017 4.455 4.527 -0.092 0.000 0.296 231 F C 1.651 177.418 175.800 -0.056 0.000 1.089 231 F CA 0.308 58.298 58.000 -0.017 0.000 1.343 231 F CB -0.213 38.788 39.000 0.001 0.000 1.040 231 F HN 0.497 nan 8.300 nan 0.000 0.498 232 N N 0.784 119.589 118.700 0.175 0.000 2.399 232 N HA 0.153 4.861 4.740 -0.052 0.000 0.250 232 N C 0.439 175.965 175.510 0.027 0.000 1.272 232 N CA 0.383 53.476 53.050 0.072 0.000 0.928 232 N CB 0.705 39.232 38.487 0.066 0.000 1.158 232 N HN 0.116 nan 8.380 nan 0.000 0.463 233 G N -0.728 108.073 108.800 0.001 0.000 2.547 233 G HA2 0.138 4.066 3.960 -0.052 0.000 0.291 233 G HA3 0.138 4.066 3.960 -0.052 0.000 0.291 233 G C -0.485 174.411 174.900 -0.007 0.000 1.211 233 G CA -0.604 44.489 45.100 -0.013 0.000 0.950 233 G HN 0.753 nan 8.290 nan 0.000 0.504 234 E N -0.747 119.445 120.200 -0.013 0.000 2.414 234 E HA 0.331 4.650 4.350 -0.052 0.000 0.263 234 E C 1.350 177.944 176.600 -0.009 0.000 1.000 234 E CA 0.963 57.357 56.400 -0.011 0.000 0.914 234 E CB 0.140 29.831 29.700 -0.015 0.000 0.948 234 E HN 1.026 nan 8.360 nan 0.000 0.444 235 G N 3.388 112.184 108.800 -0.006 0.000 2.179 235 G HA2 -0.291 3.638 3.960 -0.052 0.000 0.260 235 G HA3 -0.291 3.638 3.960 -0.052 0.000 0.260 235 G C 0.012 174.910 174.900 -0.003 0.000 0.977 235 G CA 0.539 45.636 45.100 -0.005 0.000 0.641 235 G HN 0.590 nan 8.290 nan 0.000 0.533 236 E N 0.447 120.648 120.200 0.001 0.000 2.243 236 E HA 0.505 4.824 4.350 -0.052 0.000 0.260 236 E C -2.504 174.105 176.600 0.015 0.000 0.985 236 E CA -2.204 54.199 56.400 0.004 0.000 0.858 236 E CB 0.994 30.696 29.700 0.003 0.000 1.210 236 E HN 0.073 nan 8.360 nan 0.000 0.411 237 P HA -0.048 nan 4.420 nan 0.000 0.264 237 P C -0.886 176.440 177.300 0.042 0.000 1.193 237 P CA 0.290 63.407 63.100 0.028 0.000 0.763 237 P CB 0.354 32.070 31.700 0.028 0.000 0.810 238 E N 2.980 123.207 120.200 0.044 0.000 2.366 238 E HA 0.021 4.340 4.350 -0.052 0.000 0.266 238 E C -0.644 176.005 176.600 0.083 0.000 1.015 238 E CA -0.007 56.426 56.400 0.056 0.000 0.906 238 E CB 0.298 30.023 29.700 0.042 0.000 0.979 238 E HN 0.373 nan 8.360 nan 0.000 0.443 239 E N 4.630 124.902 120.200 0.119 0.000 2.220 239 E HA 0.238 4.556 4.350 -0.052 0.000 0.256 239 E C -0.681 176.023 176.600 0.173 0.000 0.881 239 E CA -0.527 55.985 56.400 0.187 0.000 0.766 239 E CB 1.433 31.299 29.700 0.276 0.000 1.187 239 E HN 0.503 nan 8.360 nan 0.000 0.419 240 L N 3.137 124.431 121.223 0.119 0.000 2.453 240 L HA 0.161 4.470 4.340 -0.052 0.000 0.272 240 L C 0.566 177.335 176.870 -0.167 0.000 1.182 240 L CA 0.236 55.092 54.840 0.026 0.000 0.858 240 L CB 0.316 42.417 42.059 0.070 0.000 1.120 240 L HN 0.539 nan 8.230 nan 0.000 0.474 241 M N 6.175 125.528 119.600 -0.411 0.000 2.557 241 M HA 0.337 4.786 4.480 -0.052 0.000 0.328 241 M C -0.816 175.289 176.300 -0.324 0.000 1.423 241 M CA -0.333 54.347 55.300 -1.032 0.000 1.418 241 M CB -0.076 32.103 32.600 -0.702 0.000 1.381 241 M HN 0.457 nan 8.290 nan 0.000 0.467 242 V N 0.975 120.735 119.914 -0.256 0.000 3.114 242 V HA 0.571 4.659 4.120 -0.052 0.000 0.308 242 V C -0.446 175.632 176.094 -0.026 0.000 1.168 242 V CA -0.910 61.369 62.300 -0.034 0.000 1.015 242 V CB 1.969 33.900 31.823 0.180 0.000 1.050 242 V HN 0.745 nan 8.190 nan 0.000 0.433 243 D N 2.086 122.494 120.400 0.014 0.000 2.723 243 D HA -0.148 4.461 4.640 -0.052 0.000 0.236 243 D C 0.228 176.317 176.300 -0.351 0.000 1.138 243 D CA 1.377 55.403 54.000 0.044 0.000 0.676 243 D CB -0.931 39.893 40.800 0.041 0.000 1.069 243 D HN 1.074 nan 8.370 nan 0.000 0.430 244 N N 0.501 118.923 118.700 -0.463 0.000 3.052 244 N HA 0.081 4.790 4.740 -0.052 0.000 0.302 244 N C -0.021 175.146 175.510 -0.572 0.000 1.332 244 N CA -0.508 51.867 53.050 -1.124 0.000 1.129 244 N CB -0.479 37.566 38.487 -0.738 0.000 1.436 244 N HN 0.451 nan 8.380 nan 0.000 0.536 245 W N -0.624 120.494 121.300 -0.303 0.000 2.864 245 W HA 0.554 5.182 4.660 -0.054 0.000 0.343 245 W C -0.617 176.034 176.519 0.220 0.000 1.109 245 W CA -1.075 56.318 57.345 0.080 0.000 1.192 245 W CB 0.837 30.336 29.460 0.065 0.000 1.426 245 W HN -0.125 nan 8.180 nan 0.000 0.529 246 R N 3.514 124.294 120.500 0.465 0.000 2.407 246 R HA 0.428 4.736 4.340 -0.052 0.000 0.303 246 R C -2.154 174.321 176.300 0.292 0.000 0.981 246 R CA -1.619 54.623 56.100 0.237 0.000 0.905 246 R CB 1.695 32.137 30.300 0.236 0.000 1.099 246 R HN 0.160 nan 8.270 nan 0.000 0.459 247 P HA 0.037 nan 4.420 nan 0.000 0.272 247 P C -0.888 176.460 177.300 0.080 0.000 1.240 247 P CA -0.239 62.999 63.100 0.230 0.000 0.791 247 P CB 0.601 32.362 31.700 0.102 0.000 0.978 248 A N 2.219 125.067 122.820 0.046 0.000 2.498 248 A HA 0.114 4.402 4.320 -0.052 0.000 0.239 248 A C 0.499 178.055 177.584 -0.046 0.000 1.068 248 A CA 0.162 52.174 52.037 -0.041 0.000 0.766 248 A CB -0.375 18.591 19.000 -0.057 0.000 1.003 248 A HN 0.447 nan 8.150 nan 0.000 0.497 249 Q N 1.492 121.252 119.800 -0.067 0.000 2.248 249 Q HA 0.477 4.785 4.340 -0.052 0.000 0.263 249 Q C -2.436 173.531 176.000 -0.056 0.000 1.007 249 Q CA -2.042 53.732 55.803 -0.047 0.000 0.877 249 Q CB 0.905 29.629 28.738 -0.023 0.000 1.315 249 Q HN 0.621 nan 8.270 nan 0.000 0.454 250 P HA -0.016 nan 4.420 nan 0.000 0.267 250 P C 0.552 177.828 177.300 -0.040 0.000 1.205 250 P CA -0.168 62.908 63.100 -0.041 0.000 0.765 250 P CB 0.789 32.471 31.700 -0.029 0.000 0.828 251 L N 3.807 124.995 121.223 -0.058 0.000 2.141 251 L HA -0.141 4.168 4.340 -0.052 0.000 0.209 251 L C 1.532 178.392 176.870 -0.016 0.000 1.094 251 L CA 1.561 56.364 54.840 -0.062 0.000 0.763 251 L CB -1.006 41.000 42.059 -0.088 0.000 0.908 251 L HN 0.540 nan 8.230 nan 0.000 0.437 252 K N -0.899 119.494 120.400 -0.012 0.000 1.779 252 K HA -0.377 3.911 4.320 -0.052 0.000 0.128 252 K C 0.502 177.108 176.600 0.011 0.000 1.288 252 K CA 2.022 58.311 56.287 0.003 0.000 0.398 252 K CB -1.293 31.215 32.500 0.013 0.000 0.609 252 K HN 0.397 nan 8.250 nan 0.000 0.874 253 N N 2.067 120.781 118.700 0.024 0.000 3.209 253 N HA 0.105 4.814 4.740 -0.052 0.000 0.309 253 N C -0.910 174.627 175.510 0.044 0.000 1.384 253 N CA -0.106 52.961 53.050 0.029 0.000 1.173 253 N CB 0.218 38.721 38.487 0.028 0.000 1.460 253 N HN 0.143 nan 8.380 nan 0.000 0.534 254 R N 0.423 120.950 120.500 0.045 0.000 2.795 254 R HA 0.344 4.652 4.340 -0.052 0.000 0.275 254 R C -1.008 175.325 176.300 0.054 0.000 0.981 254 R CA -0.725 55.418 56.100 0.072 0.000 0.917 254 R CB 2.106 32.476 30.300 0.116 0.000 1.202 254 R HN 0.165 nan 8.270 nan 0.000 0.469 255 Q N 1.842 121.689 119.800 0.078 0.000 2.353 255 Q HA 0.457 4.766 4.340 -0.052 0.000 0.268 255 Q C -1.234 174.828 176.000 0.103 0.000 1.045 255 Q CA -0.568 55.273 55.803 0.063 0.000 0.811 255 Q CB 1.678 30.449 28.738 0.055 0.000 1.305 255 Q HN 0.530 nan 8.270 nan 0.000 0.447 256 I N 4.096 124.711 120.570 0.075 0.000 2.325 256 I HA 0.292 4.431 4.170 -0.052 0.000 0.291 256 I C -0.236 175.963 176.117 0.137 0.000 1.019 256 I CA -0.405 60.971 61.300 0.126 0.000 1.302 256 I CB 0.995 39.004 38.000 0.014 0.000 1.401 256 I HN 0.439 nan 8.210 nan 0.000 0.485 257 K N 5.324 125.830 120.400 0.177 0.000 2.123 257 K HA 0.809 5.098 4.320 -0.052 0.000 0.259 257 K C -0.616 176.055 176.600 0.119 0.000 0.960 257 K CA -0.717 55.632 56.287 0.103 0.000 0.872 257 K CB 2.158 34.691 32.500 0.056 0.000 1.079 257 K HN 0.636 nan 8.250 nan 0.000 0.440 258 A N 0.567 123.355 122.820 -0.053 0.000 2.355 258 A HA 0.330 4.618 4.320 -0.052 0.000 0.324 258 A C 0.481 177.794 177.584 -0.451 0.000 1.117 258 A CA -0.691 51.164 52.037 -0.303 0.000 0.785 258 A CB 1.153 19.806 19.000 -0.578 0.000 1.254 258 A HN 0.748 nan 8.150 nan 0.000 0.453 259 S N 0.058 115.406 115.700 -0.586 0.000 2.575 259 S HA 0.415 4.853 4.470 -0.052 0.000 0.215 259 S C 0.017 174.611 174.600 -0.010 0.000 0.966 259 S CA 0.091 58.005 58.200 -0.477 0.000 0.911 259 S CB -0.867 61.762 63.200 -0.951 0.000 0.780 259 S HN 1.204 nan 8.310 nan 0.000 0.514 260 F N 0.131 120.079 119.950 -0.004 0.000 2.643 260 F HA 0.840 5.335 4.527 -0.053 0.000 0.314 260 F C -0.773 175.060 175.800 0.054 0.000 1.096 260 F CA -1.506 56.529 58.000 0.059 0.000 0.953 260 F CB 1.042 39.958 39.000 -0.139 0.000 1.345 260 F HN 0.049 nan 8.300 nan 0.000 0.468 261 K N 0.000 120.312 120.400 -0.146 0.000 2.780 261 K HA 0.000 4.289 4.320 -0.052 0.000 0.191 261 K CA 0.000 56.107 56.287 -0.300 0.000 0.838 261 K CB 0.000 32.117 32.500 -0.638 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543