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 1fsn_1_B DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQS HLHMGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.351 175.328 0.038 0.000 0.993 4 H CA 0.000 56.064 56.048 0.027 0.000 1.023 4 H CB 0.000 29.732 29.762 -0.051 0.000 1.292 5 W N 4.087 125.481 121.300 0.158 0.000 2.148 5 W HA 0.519 5.179 4.660 -0.000 0.000 0.347 5 W C -0.445 176.140 176.519 0.110 0.000 1.288 5 W CA 0.572 57.970 57.345 0.089 0.000 1.252 5 W CB -0.060 29.289 29.460 -0.186 0.000 1.156 5 W HN 0.739 nan 8.180 nan 0.000 0.580 6 G N 1.562 110.550 108.800 0.314 0.000 2.677 6 G HA2 0.399 4.359 3.960 -0.000 0.000 0.283 6 G HA3 0.399 4.359 3.960 -0.000 0.000 0.283 6 G C -1.779 173.110 174.900 -0.018 0.000 1.221 6 G CA -0.717 44.371 45.100 -0.021 0.000 0.851 6 G HN 0.476 nan 8.290 nan 0.000 0.504 7 Y N 0.648 120.980 120.300 0.053 0.000 2.675 7 Y HA 0.453 5.002 4.550 -0.000 0.000 0.248 7 Y C 1.508 177.380 175.900 -0.047 0.000 1.161 7 Y CA -0.156 57.975 58.100 0.051 0.000 1.203 7 Y CB 1.072 39.563 38.460 0.052 0.000 1.262 7 Y HN 0.661 nan 8.280 nan 0.000 0.544 8 G N 0.141 108.962 108.800 0.034 0.000 2.557 8 G HA2 0.111 4.071 3.960 -0.000 0.000 0.292 8 G HA3 0.111 4.071 3.960 -0.000 0.000 0.292 8 G C 0.841 175.732 174.900 -0.014 0.000 1.237 8 G CA -0.411 44.695 45.100 0.011 0.000 0.978 8 G HN 0.192 nan 8.290 nan 0.000 0.498 9 K N -1.210 119.137 120.400 -0.088 0.000 2.063 9 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 9 K C 1.963 178.444 176.600 -0.199 0.000 1.048 9 K CA 1.703 57.869 56.287 -0.201 0.000 0.928 9 K CB -0.163 32.097 32.500 -0.400 0.000 0.713 9 K HN 0.664 nan 8.250 nan 0.000 0.442 10 H N -1.099 117.966 119.070 -0.009 0.000 2.548 10 H HA 0.065 4.620 4.556 -0.000 0.000 0.265 10 H C 0.376 175.422 175.328 -0.470 0.000 0.969 10 H CA 0.763 56.694 56.048 -0.194 0.000 1.155 10 H CB 0.295 29.984 29.762 -0.123 0.000 1.394 10 H HN 0.412 nan 8.280 nan 0.000 0.570 11 N N -0.792 117.851 118.700 -0.096 0.000 2.081 11 N HA 0.079 4.819 4.740 -0.000 0.000 0.230 11 N C 0.697 176.372 175.510 0.275 0.000 1.351 11 N CA 0.242 53.308 53.050 0.026 0.000 0.840 11 N CB -0.150 38.390 38.487 0.088 0.000 1.189 11 N HN 0.153 nan 8.380 nan 0.000 0.503 12 G N 1.404 110.313 108.800 0.182 0.000 2.570 12 G HA2 0.282 4.242 3.960 -0.000 0.000 0.276 12 G HA3 0.282 4.242 3.960 -0.000 0.000 0.276 12 G C -1.430 173.162 174.900 -0.513 0.000 1.346 12 G CA -0.984 44.111 45.100 -0.009 0.000 1.034 12 G HN -0.064 nan 8.290 nan 0.000 0.512 13 P HA -0.141 nan 4.420 nan 0.000 0.218 13 P C 1.244 178.087 177.300 -0.762 0.000 1.146 13 P CA 1.561 63.638 63.100 -1.705 0.000 0.820 13 P CB 0.079 31.095 31.700 -1.140 0.000 0.778 14 E N -2.232 117.717 120.200 -0.420 0.000 2.338 14 E HA -0.153 4.196 4.350 -0.000 0.000 0.197 14 E C 1.616 178.106 176.600 -0.184 0.000 1.007 14 E CA 0.973 57.203 56.400 -0.284 0.000 0.849 14 E CB -0.873 28.642 29.700 -0.308 0.000 0.774 14 E HN 0.509 nan 8.360 nan 0.000 0.506 15 H N -1.556 117.519 119.070 0.009 0.000 2.639 15 H HA 0.063 4.618 4.556 -0.000 0.000 0.267 15 H C 0.825 176.335 175.328 0.304 0.000 0.958 15 H CA 0.220 56.373 56.048 0.175 0.000 1.221 15 H CB 0.074 29.934 29.762 0.163 0.000 1.446 15 H HN 0.220 nan 8.280 nan 0.000 0.512 16 W N 2.048 123.483 121.300 0.224 0.000 2.308 16 W HA -0.204 4.456 4.660 -0.000 0.000 0.301 16 W C 2.523 179.159 176.519 0.194 0.000 1.220 16 W CA 1.559 59.019 57.345 0.191 0.000 1.240 16 W CB -1.417 28.082 29.460 0.065 0.000 1.142 16 W HN 0.586 nan 8.180 nan 0.000 0.521 17 H N -0.733 118.508 119.070 0.286 0.000 2.426 17 H HA -0.100 4.455 4.556 -0.000 0.000 0.298 17 H C 1.989 177.386 175.328 0.115 0.000 1.107 17 H CA 2.068 58.219 56.048 0.171 0.000 1.298 17 H CB -0.677 29.138 29.762 0.088 0.000 1.377 17 H HN 0.051 nan 8.280 nan 0.000 0.519 18 K N 0.139 120.187 120.400 -0.586 0.000 2.032 18 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 18 K C 1.605 178.064 176.600 -0.235 0.000 1.048 18 K CA 1.757 57.777 56.287 -0.444 0.000 0.927 18 K CB 0.008 32.306 32.500 -0.336 0.000 0.712 18 K HN 0.481 nan 8.250 nan 0.000 0.441 19 D N -0.908 119.357 120.400 -0.226 0.000 2.305 19 D HA 0.007 4.647 4.640 -0.000 0.000 0.206 19 D C -0.255 175.568 176.300 -0.795 0.000 0.974 19 D CA 0.775 54.466 54.000 -0.514 0.000 0.871 19 D CB 0.433 40.840 40.800 -0.654 0.000 0.947 19 D HN 0.045 nan 8.370 nan 0.000 0.516 20 F N -0.068 119.859 119.950 -0.039 0.000 2.686 20 F HA 0.295 4.821 4.527 -0.000 0.000 0.365 20 F C -1.917 173.897 175.800 0.023 0.000 1.196 20 F CA -1.953 56.026 58.000 -0.035 0.000 1.198 20 F CB 1.801 40.747 39.000 -0.091 0.000 1.454 20 F HN -0.259 nan 8.300 nan 0.000 0.539 21 P HA -0.211 nan 4.420 nan 0.000 0.221 21 P C 1.838 179.219 177.300 0.135 0.000 1.141 21 P CA 1.166 64.341 63.100 0.125 0.000 0.794 21 P CB 0.298 32.037 31.700 0.064 0.000 0.764 22 I N -0.916 119.735 120.570 0.134 0.000 3.001 22 I HA -0.071 4.099 4.170 -0.000 0.000 0.268 22 I C 1.874 178.059 176.117 0.113 0.000 1.267 22 I CA 0.415 61.776 61.300 0.103 0.000 1.472 22 I CB -0.629 37.418 38.000 0.079 0.000 1.089 22 I HN -0.152 nan 8.210 nan 0.000 0.468 23 A N -0.116 122.802 122.820 0.163 0.000 2.131 23 A HA -0.186 4.133 4.320 -0.000 0.000 0.220 23 A C 2.006 179.658 177.584 0.114 0.000 1.158 23 A CA 1.386 53.527 52.037 0.174 0.000 0.665 23 A CB -0.466 18.701 19.000 0.280 0.000 0.795 23 A HN 0.478 nan 8.150 nan 0.000 0.460 24 K N -0.233 120.225 120.400 0.096 0.000 2.514 24 K HA 0.221 4.540 4.320 -0.000 0.000 0.207 24 K C 0.900 177.527 176.600 0.045 0.000 1.035 24 K CA 0.102 56.417 56.287 0.047 0.000 1.113 24 K CB 0.633 33.150 32.500 0.028 0.000 0.846 24 K HN 0.387 nan 8.250 nan 0.000 0.491 25 G N 0.961 109.796 108.800 0.058 0.000 2.611 25 G HA2 -0.037 3.922 3.960 -0.000 0.000 0.273 25 G HA3 -0.037 3.922 3.960 -0.000 0.000 0.273 25 G C 0.565 175.494 174.900 0.050 0.000 1.305 25 G CA -0.297 44.835 45.100 0.053 0.000 1.010 25 G HN 0.115 nan 8.290 nan 0.000 0.509 26 E N -0.530 119.701 120.200 0.051 0.000 2.474 26 E HA 0.029 4.378 4.350 -0.000 0.000 0.194 26 E C 1.128 177.774 176.600 0.076 0.000 1.041 26 E CA 0.293 56.724 56.400 0.053 0.000 0.874 26 E CB 0.575 30.302 29.700 0.046 0.000 0.914 26 E HN 0.396 nan 8.360 nan 0.000 0.498 27 R N 1.140 121.697 120.500 0.094 0.000 2.834 27 R HA 0.181 4.521 4.340 -0.000 0.000 0.362 27 R C -0.120 176.280 176.300 0.166 0.000 1.147 27 R CA -0.203 55.981 56.100 0.139 0.000 1.125 27 R CB 0.739 31.116 30.300 0.129 0.000 1.361 27 R HN -0.053 nan 8.270 nan 0.000 0.598 28 Q N 0.539 120.423 119.800 0.139 0.000 2.299 28 Q HA 0.352 4.692 4.340 -0.000 0.000 0.246 28 Q C -0.171 175.929 176.000 0.166 0.000 0.935 28 Q CA 0.197 56.082 55.803 0.138 0.000 0.887 28 Q CB 2.058 30.850 28.738 0.090 0.000 1.223 28 Q HN 0.079 nan 8.270 nan 0.000 0.439 29 S N 2.244 118.039 115.700 0.158 0.000 2.566 29 S HA 0.670 5.139 4.470 -0.000 0.000 0.298 29 S C -2.351 172.229 174.600 -0.033 0.000 1.083 29 S CA -1.146 57.097 58.200 0.073 0.000 0.978 29 S CB 2.051 65.331 63.200 0.133 0.000 1.073 29 S HN 0.438 nan 8.310 nan 0.000 0.491 30 P HA 0.531 nan 4.420 nan 0.000 0.282 30 P C -0.964 176.181 177.300 -0.259 0.000 1.287 30 P CA -0.507 62.264 63.100 -0.549 0.000 0.792 30 P CB 0.615 31.776 31.700 -0.899 0.000 1.163 31 V N -3.931 115.840 119.914 -0.238 0.000 3.102 31 V HA 0.587 4.706 4.120 -0.000 0.000 0.312 31 V C -0.911 175.116 176.094 -0.110 0.000 1.135 31 V CA -1.117 61.065 62.300 -0.197 0.000 1.022 31 V CB 1.570 33.156 31.823 -0.396 0.000 1.056 31 V HN 0.453 nan 8.190 nan 0.000 0.436 32 D N 1.334 121.662 120.400 -0.120 0.000 2.277 32 D HA 0.424 5.064 4.640 -0.000 0.000 0.249 32 D C -0.313 175.886 176.300 -0.170 0.000 1.134 32 D CA -0.165 53.775 54.000 -0.100 0.000 0.863 32 D CB 0.950 41.696 40.800 -0.091 0.000 1.143 32 D HN 0.649 nan 8.370 nan 0.000 0.458 33 I N 3.439 123.885 120.570 -0.207 0.000 2.308 33 I HA 0.112 4.281 4.170 -0.000 0.000 0.293 33 I C -0.020 175.887 176.117 -0.351 0.000 1.078 33 I CA -0.380 60.691 61.300 -0.382 0.000 1.292 33 I CB 0.771 38.366 38.000 -0.676 0.000 1.423 33 I HN 0.405 nan 8.210 nan 0.000 0.493 34 D N 4.680 124.928 120.400 -0.252 0.000 2.441 34 D HA 0.042 4.682 4.640 -0.000 0.000 0.221 34 D C 1.556 177.778 176.300 -0.129 0.000 1.156 34 D CA -0.260 53.652 54.000 -0.147 0.000 0.896 34 D CB 0.940 41.693 40.800 -0.079 0.000 1.028 34 D HN 0.638 nan 8.370 nan 0.000 0.509 35 T N 0.545 115.037 114.554 -0.104 0.000 2.869 35 T HA -0.277 4.073 4.350 -0.000 0.000 0.270 35 T C 1.702 176.448 174.700 0.076 0.000 1.082 35 T CA 1.160 63.263 62.100 0.005 0.000 1.123 35 T CB -0.438 68.503 68.868 0.122 0.000 0.856 35 T HN 0.621 nan 8.240 nan 0.000 0.499 36 H N 1.367 120.421 119.070 -0.027 0.000 2.462 36 H HA -0.035 4.520 4.556 -0.000 0.000 0.292 36 H C 2.012 177.329 175.328 -0.017 0.000 1.049 36 H CA 1.610 57.651 56.048 -0.013 0.000 1.334 36 H CB 0.228 29.978 29.762 -0.019 0.000 1.404 36 H HN 0.676 nan 8.280 nan 0.000 0.544 37 T N -2.170 112.314 114.554 -0.115 0.000 2.990 37 T HA 0.407 4.757 4.350 -0.000 0.000 0.250 37 T C 0.912 175.554 174.700 -0.098 0.000 1.041 37 T CA 0.161 62.166 62.100 -0.159 0.000 1.010 37 T CB 0.135 68.941 68.868 -0.105 0.000 1.003 37 T HN 0.373 nan 8.240 nan 0.000 0.499 38 A N 1.519 124.295 122.820 -0.073 0.000 2.483 38 A HA 0.505 4.824 4.320 -0.000 0.000 0.238 38 A C 0.194 177.775 177.584 -0.005 0.000 1.070 38 A CA -0.101 51.917 52.037 -0.032 0.000 0.770 38 A CB 0.154 19.133 19.000 -0.034 0.000 1.008 38 A HN 0.442 nan 8.150 nan 0.000 0.497 39 K N 1.013 121.421 120.400 0.013 0.000 2.378 39 K HA 0.332 4.652 4.320 -0.000 0.000 0.252 39 K C -1.412 175.201 176.600 0.022 0.000 0.931 39 K CA -0.690 55.604 56.287 0.012 0.000 0.794 39 K CB 1.378 33.874 32.500 -0.007 0.000 1.181 39 K HN 0.695 nan 8.250 nan 0.000 0.425 40 Y N 2.771 123.005 120.300 -0.111 0.000 2.620 40 Y HA 0.005 4.555 4.550 -0.001 0.000 0.330 40 Y C -0.435 175.412 175.900 -0.088 0.000 1.186 40 Y CA 0.277 58.288 58.100 -0.148 0.000 1.467 40 Y CB 0.525 38.901 38.460 -0.140 0.000 1.262 40 Y HN 0.473 nan 8.280 nan 0.000 0.550 41 D N 8.963 129.002 120.400 -0.601 0.000 2.461 41 D HA 0.266 4.906 4.640 -0.000 0.000 0.240 41 D C -1.960 173.851 176.300 -0.815 0.000 1.094 41 D CA -2.335 51.340 54.000 -0.542 0.000 0.868 41 D CB 1.481 42.142 40.800 -0.231 0.000 1.062 41 D HN 0.398 nan 8.370 nan 0.000 0.530 42 P HA -0.102 nan 4.420 nan 0.000 0.226 42 P C 0.945 178.104 177.300 -0.235 0.000 1.153 42 P CA 0.548 63.301 63.100 -0.579 0.000 0.777 42 P CB 0.236 31.747 31.700 -0.314 0.000 0.794 43 S N -1.299 114.283 115.700 -0.197 0.000 2.593 43 S HA 0.070 4.539 4.470 -0.000 0.000 0.217 43 S C 0.853 175.415 174.600 -0.064 0.000 0.966 43 S CA -0.324 57.818 58.200 -0.097 0.000 0.914 43 S CB -1.016 62.140 63.200 -0.075 0.000 0.776 43 S HN 0.042 nan 8.310 nan 0.000 0.523 44 L N 2.321 123.496 121.223 -0.081 0.000 2.361 44 L HA 0.322 4.662 4.340 -0.000 0.000 0.278 44 L C 0.273 177.155 176.870 0.019 0.000 1.113 44 L CA -0.430 54.405 54.840 -0.008 0.000 0.849 44 L CB 0.599 42.661 42.059 0.007 0.000 1.155 44 L HN 0.082 nan 8.230 nan 0.000 0.452 45 K N 4.726 125.146 120.400 0.033 0.000 2.138 45 K HA 0.279 4.599 4.320 -0.000 0.000 0.251 45 K C -2.267 174.367 176.600 0.058 0.000 1.015 45 K CA -1.247 55.059 56.287 0.031 0.000 0.917 45 K CB 0.231 32.739 32.500 0.013 0.000 1.021 45 K HN 0.245 nan 8.250 nan 0.000 0.485 46 P HA -0.074 nan 4.420 nan 0.000 0.265 46 P C -0.551 176.772 177.300 0.038 0.000 1.193 46 P CA 0.019 63.151 63.100 0.053 0.000 0.765 46 P CB 0.406 32.121 31.700 0.025 0.000 0.823 47 L N 2.500 123.764 121.223 0.068 0.000 2.416 47 L HA 0.168 4.508 4.340 -0.000 0.000 0.272 47 L C 0.445 177.268 176.870 -0.080 0.000 1.161 47 L CA 0.492 55.316 54.840 -0.027 0.000 0.845 47 L CB 0.590 42.632 42.059 -0.027 0.000 1.119 47 L HN 0.377 nan 8.230 nan 0.000 0.464 48 S N 3.821 119.440 115.700 -0.135 0.000 2.640 48 S HA 0.495 4.965 4.470 -0.000 0.000 0.320 48 S C -0.820 173.645 174.600 -0.226 0.000 1.097 48 S CA -0.622 57.492 58.200 -0.144 0.000 1.092 48 S CB 1.063 64.200 63.200 -0.106 0.000 0.988 48 S HN 0.338 nan 8.310 nan 0.000 0.470 49 V N 5.035 124.782 119.914 -0.278 0.000 2.304 49 V HA 0.410 4.529 4.120 -0.000 0.000 0.278 49 V C -0.022 175.821 176.094 -0.418 0.000 1.018 49 V CA -0.665 61.342 62.300 -0.487 0.000 0.814 49 V CB 1.077 32.516 31.823 -0.639 0.000 1.021 49 V HN 0.849 nan 8.190 nan 0.000 0.440 50 S N 4.935 120.474 115.700 -0.267 0.000 2.592 50 S HA 0.428 4.898 4.470 -0.000 0.000 0.305 50 S C -0.140 174.537 174.600 0.128 0.000 1.118 50 S CA -0.313 57.842 58.200 -0.076 0.000 1.075 50 S CB -0.082 63.102 63.200 -0.027 0.000 1.107 50 S HN 0.635 nan 8.310 nan 0.000 0.503 51 Y N 1.301 121.585 120.300 -0.027 0.000 2.696 51 Y HA 0.154 4.704 4.550 -0.000 0.000 0.260 51 Y C 1.066 176.960 175.900 -0.009 0.000 1.165 51 Y CA -1.794 56.292 58.100 -0.023 0.000 1.189 51 Y CB -0.827 37.620 38.460 -0.021 0.000 1.180 51 Y HN 0.535 nan 8.280 nan 0.000 0.538 52 D N -0.980 119.500 120.400 0.133 0.000 2.144 52 D HA -0.142 4.497 4.640 -0.000 0.000 0.199 52 D C 0.387 176.727 176.300 0.067 0.000 0.984 52 D CA 1.056 55.104 54.000 0.080 0.000 0.834 52 D CB -0.082 40.746 40.800 0.046 0.000 0.955 52 D HN -0.027 nan 8.370 nan 0.000 0.465 53 Q N 0.646 120.485 119.800 0.065 0.000 2.279 53 Q HA 0.549 4.888 4.340 -0.000 0.000 0.256 53 Q C -0.286 175.744 176.000 0.050 0.000 0.937 53 Q CA -0.508 55.324 55.803 0.049 0.000 0.933 53 Q CB 1.324 30.085 28.738 0.040 0.000 1.189 53 Q HN 0.320 nan 8.270 nan 0.000 0.417 54 A N 2.052 124.907 122.820 0.057 0.000 2.407 54 A HA 0.430 4.749 4.320 -0.000 0.000 0.248 54 A C 0.733 178.379 177.584 0.103 0.000 1.082 54 A CA 0.300 52.386 52.037 0.083 0.000 0.785 54 A CB 0.202 19.250 19.000 0.081 0.000 1.020 54 A HN 0.858 nan 8.150 nan 0.000 0.489 55 T N -2.090 112.573 114.554 0.183 0.000 3.252 55 T HA 0.192 4.542 4.350 -0.000 0.000 0.295 55 T C 0.504 175.404 174.700 0.333 0.000 0.897 55 T CA 0.500 62.730 62.100 0.217 0.000 0.905 55 T CB -1.032 67.933 68.868 0.163 0.000 1.202 55 T HN 1.327 nan 8.240 nan 0.000 0.592 56 S N 1.530 117.461 115.700 0.385 0.000 2.533 56 S HA 0.447 4.917 4.470 -0.000 0.000 0.282 56 S C 0.895 175.491 174.600 -0.006 0.000 1.304 56 S CA -0.631 57.596 58.200 0.045 0.000 1.063 56 S CB 0.499 63.745 63.200 0.076 0.000 0.881 56 S HN 0.403 nan 8.310 nan 0.000 0.493 57 L N 2.857 124.011 121.223 -0.115 0.000 2.467 57 L HA 0.410 4.750 4.340 -0.000 0.000 0.213 57 L C 1.152 177.992 176.870 -0.050 0.000 1.053 57 L CA -0.063 54.744 54.840 -0.055 0.000 0.847 57 L CB -0.151 41.875 42.059 -0.055 0.000 1.075 57 L HN 0.872 nan 8.230 nan 0.000 0.479 58 R N 0.519 120.941 120.500 -0.130 0.000 2.741 58 R HA 0.514 4.854 4.340 -0.000 0.000 0.276 58 R C -1.509 174.641 176.300 -0.251 0.000 1.028 58 R CA -0.852 55.193 56.100 -0.091 0.000 0.865 58 R CB 1.166 31.417 30.300 -0.083 0.000 1.268 58 R HN 0.020 nan 8.270 nan 0.000 0.475 59 I N -0.356 120.082 120.570 -0.222 0.000 2.562 59 I HA 0.743 4.913 4.170 -0.000 0.000 0.301 59 I C -1.174 174.771 176.117 -0.287 0.000 1.003 59 I CA -1.331 59.737 61.300 -0.386 0.000 1.127 59 I CB 1.621 39.429 38.000 -0.320 0.000 1.304 59 I HN 0.445 nan 8.210 nan 0.000 0.446 60 L N 3.368 124.365 121.223 -0.377 0.000 2.491 60 L HA 0.561 4.900 4.340 -0.000 0.000 0.254 60 L C -0.768 175.988 176.870 -0.190 0.000 1.048 60 L CA -0.618 54.087 54.840 -0.226 0.000 0.855 60 L CB 1.409 43.349 42.059 -0.198 0.000 1.466 60 L HN 0.637 nan 8.230 nan 0.000 0.409 61 N N 0.941 119.583 118.700 -0.095 0.000 2.531 61 N HA 0.253 4.993 4.740 -0.000 0.000 0.268 61 N C -0.716 174.758 175.510 -0.060 0.000 1.023 61 N CA -0.427 52.595 53.050 -0.048 0.000 0.896 61 N CB 0.939 39.415 38.487 -0.019 0.000 1.233 61 N HN 0.728 nan 8.380 nan 0.000 0.512 62 N N 2.751 121.423 118.700 -0.047 0.000 2.251 62 N HA 0.171 4.911 4.740 -0.000 0.000 0.217 62 N C 0.954 176.310 175.510 -0.257 0.000 1.124 62 N CA 0.300 53.305 53.050 -0.074 0.000 0.843 62 N CB -0.080 38.436 38.487 0.049 0.000 1.024 62 N HN 0.668 nan 8.380 nan 0.000 0.501 63 G N -0.427 108.255 108.800 -0.196 0.000 2.162 63 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.260 63 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.260 63 G C 0.444 175.200 174.900 -0.240 0.000 0.976 63 G CA 0.919 45.867 45.100 -0.253 0.000 0.655 63 G HN 0.647 nan 8.290 nan 0.000 0.533 64 H N -0.793 118.393 119.070 0.194 0.000 2.573 64 H HA 0.643 5.199 4.556 -0.000 0.000 0.236 64 H C 1.028 176.600 175.328 0.407 0.000 0.907 64 H CA 0.686 56.938 56.048 0.339 0.000 1.058 64 H CB 1.017 30.917 29.762 0.230 0.000 1.417 64 H HN 1.047 nan 8.280 nan 0.000 0.425 65 A N 0.513 123.532 122.820 0.331 0.000 2.597 65 A HA 0.343 4.663 4.320 -0.000 0.000 0.292 65 A C -1.762 175.905 177.584 0.139 0.000 1.057 65 A CA -0.842 51.307 52.037 0.187 0.000 0.674 65 A CB 0.220 19.279 19.000 0.099 0.000 1.278 65 A HN 0.178 nan 8.150 nan 0.000 0.416 66 F N 3.148 123.098 119.950 0.001 0.000 2.518 66 F HA 0.518 5.045 4.527 -0.001 0.000 0.359 66 F C 0.373 176.131 175.800 -0.069 0.000 1.118 66 F CA 0.475 58.470 58.000 -0.009 0.000 1.287 66 F CB 0.618 39.670 39.000 0.087 0.000 1.132 66 F HN 0.795 nan 8.300 nan 0.000 0.587 67 N N 3.762 121.748 118.700 -1.191 0.000 2.708 67 N HA 0.533 5.272 4.740 -0.000 0.000 0.257 67 N C -2.294 172.489 175.510 -1.213 0.000 1.373 67 N CA -0.730 51.670 53.050 -1.082 0.000 0.843 67 N CB 1.914 40.036 38.487 -0.608 0.000 1.503 67 N HN 0.463 nan 8.380 nan 0.000 0.504 68 V N 0.001 119.311 119.914 -1.006 0.000 2.656 68 V HA 0.472 4.592 4.120 -0.000 0.000 0.307 68 V C -0.374 175.250 176.094 -0.782 0.000 1.051 68 V CA -0.719 61.000 62.300 -0.969 0.000 0.893 68 V CB 1.717 32.766 31.823 -1.289 0.000 0.999 68 V HN 0.672 nan 8.190 nan 0.000 0.426 69 E N 2.914 122.713 120.200 -0.667 0.000 2.171 69 E HA 0.628 4.977 4.350 -0.000 0.000 0.271 69 E C -1.629 174.671 176.600 -0.501 0.000 0.916 69 E CA -0.371 55.768 56.400 -0.435 0.000 0.774 69 E CB 2.148 31.688 29.700 -0.266 0.000 1.128 69 E HN 0.512 nan 8.360 nan 0.000 0.403 70 F N 0.793 120.668 119.950 -0.125 0.000 2.538 70 F HA 0.163 4.689 4.527 -0.001 0.000 0.325 70 F C 0.426 176.208 175.800 -0.031 0.000 1.066 70 F CA -1.114 56.844 58.000 -0.070 0.000 0.946 70 F CB 1.171 40.120 39.000 -0.085 0.000 1.199 70 F HN 0.322 nan 8.300 nan 0.000 0.473 71 D N 1.720 122.234 120.400 0.189 0.000 2.346 71 D HA 0.034 4.674 4.640 -0.000 0.000 0.260 71 D C -0.086 176.297 176.300 0.139 0.000 1.252 71 D CA -0.178 53.898 54.000 0.126 0.000 0.895 71 D CB 0.341 41.198 40.800 0.095 0.000 1.097 71 D HN 0.519 nan 8.370 nan 0.000 0.489 72 D N 1.539 122.037 120.400 0.163 0.000 2.615 72 D HA -0.035 4.605 4.640 -0.000 0.000 0.236 72 D C 0.779 177.206 176.300 0.211 0.000 1.233 72 D CA -0.234 53.881 54.000 0.191 0.000 0.829 72 D CB -0.240 40.771 40.800 0.352 0.000 1.024 72 D HN 0.245 nan 8.370 nan 0.000 0.490 73 S N -0.913 114.873 115.700 0.144 0.000 2.436 73 S HA -0.014 4.455 4.470 -0.000 0.000 0.228 73 S C 0.834 175.491 174.600 0.094 0.000 1.014 73 S CA 0.327 58.606 58.200 0.130 0.000 0.950 73 S CB 0.028 63.283 63.200 0.092 0.000 0.784 73 S HN 0.278 nan 8.310 nan 0.000 0.504 74 Q N -0.134 119.700 119.800 0.057 0.000 2.605 74 Q HA 0.438 4.777 4.340 -0.000 0.000 0.296 74 Q C -1.656 174.334 176.000 -0.017 0.000 1.056 74 Q CA -0.814 55.002 55.803 0.021 0.000 0.778 74 Q CB 1.213 29.965 28.738 0.023 0.000 1.497 74 Q HN -0.017 nan 8.270 nan 0.000 0.443 75 D N 1.000 121.381 120.400 -0.032 0.000 2.934 75 D HA 0.082 4.722 4.640 -0.000 0.000 0.237 75 D C 0.061 176.348 176.300 -0.020 0.000 1.158 75 D CA 0.361 54.330 54.000 -0.052 0.000 0.971 75 D CB 0.300 41.063 40.800 -0.061 0.000 1.123 75 D HN 0.317 nan 8.370 nan 0.000 0.467 76 K N 0.034 120.430 120.400 -0.006 0.000 2.098 76 K HA 0.165 4.485 4.320 -0.000 0.000 0.203 76 K C 0.785 177.405 176.600 0.033 0.000 1.051 76 K CA 0.472 56.768 56.287 0.015 0.000 0.957 76 K CB 0.553 33.066 32.500 0.022 0.000 0.738 76 K HN 0.059 nan 8.250 nan 0.000 0.447 77 A N 1.982 124.816 122.820 0.022 0.000 2.409 77 A HA 0.463 4.783 4.320 -0.000 0.000 0.300 77 A C -0.449 177.216 177.584 0.134 0.000 1.273 77 A CA -0.706 51.385 52.037 0.091 0.000 0.774 77 A CB 0.544 19.476 19.000 -0.113 0.000 1.144 77 A HN 0.048 nan 8.150 nan 0.000 0.472 78 V N 0.458 120.465 119.914 0.154 0.000 3.126 78 V HA 0.933 5.053 4.120 -0.000 0.000 0.314 78 V C -1.079 175.011 176.094 -0.006 0.000 1.138 78 V CA -1.086 61.262 62.300 0.080 0.000 1.034 78 V CB 1.844 33.655 31.823 -0.020 0.000 1.075 78 V HN 0.932 nan 8.190 nan 0.000 0.442 79 L N 2.364 123.506 121.223 -0.135 0.000 2.376 79 L HA 0.790 5.130 4.340 -0.000 0.000 0.275 79 L C -0.409 176.348 176.870 -0.188 0.000 0.987 79 L CA -0.080 54.571 54.840 -0.314 0.000 0.828 79 L CB 1.401 43.017 42.059 -0.738 0.000 1.249 79 L HN 0.990 nan 8.230 nan 0.000 0.409 80 K N 3.285 123.582 120.400 -0.171 0.000 2.439 80 K HA 0.940 5.259 4.320 -0.000 0.000 0.260 80 K C -0.226 176.299 176.600 -0.126 0.000 1.032 80 K CA -0.750 55.476 56.287 -0.103 0.000 0.882 80 K CB 1.665 34.130 32.500 -0.058 0.000 1.420 80 K HN 0.851 nan 8.250 nan 0.000 0.455 81 G N -0.391 108.361 108.800 -0.080 0.000 2.681 81 G HA2 0.118 4.077 3.960 -0.000 0.000 0.220 81 G HA3 0.118 4.077 3.960 -0.000 0.000 0.220 81 G C 0.469 175.325 174.900 -0.072 0.000 1.353 81 G CA 0.050 45.113 45.100 -0.061 0.000 0.872 81 G HN 1.334 nan 8.290 nan 0.000 0.557 82 G N -0.730 108.066 108.800 -0.006 0.000 2.622 82 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.307 82 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.307 82 G C -0.357 174.570 174.900 0.045 0.000 1.226 82 G CA 1.787 46.931 45.100 0.074 0.000 0.997 82 G HN 1.621 nan 8.290 nan 0.000 0.551 83 P HA 0.301 nan 4.420 nan 0.000 0.261 83 P C 0.711 177.985 177.300 -0.045 0.000 1.268 83 P CA 0.115 63.217 63.100 0.004 0.000 0.833 83 P CB 0.111 31.828 31.700 0.028 0.000 1.231 84 L N 0.603 121.768 121.223 -0.098 0.000 2.349 84 L HA 0.283 4.623 4.340 -0.000 0.000 0.275 84 L C 0.228 177.114 176.870 0.027 0.000 1.115 84 L CA -0.056 54.730 54.840 -0.090 0.000 0.820 84 L CB 0.190 42.114 42.059 -0.225 0.000 1.135 84 L HN -0.247 nan 8.230 nan 0.000 0.445 85 D N 2.290 122.761 120.400 0.118 0.000 2.392 85 D HA 0.570 5.209 4.640 -0.000 0.000 0.228 85 D C 0.386 176.763 176.300 0.128 0.000 1.074 85 D CA 0.703 54.760 54.000 0.095 0.000 0.838 85 D CB 1.502 42.346 40.800 0.074 0.000 1.067 85 D HN 0.746 nan 8.370 nan 0.000 0.511 86 G N 2.242 111.076 108.800 0.058 0.000 2.548 86 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.208 86 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.208 86 G C -0.576 174.342 174.900 0.030 0.000 1.308 86 G CA -0.645 44.453 45.100 -0.004 0.000 0.924 86 G HN 0.464 nan 8.290 nan 0.000 0.540 87 T N 0.572 115.077 114.554 -0.081 0.000 2.823 87 T HA 0.637 4.986 4.350 -0.000 0.000 0.279 87 T C -1.261 173.335 174.700 -0.173 0.000 0.998 87 T CA -0.071 61.991 62.100 -0.063 0.000 0.994 87 T CB 1.456 70.255 68.868 -0.114 0.000 0.960 87 T HN 0.520 nan 8.240 nan 0.000 0.448 88 Y N 1.546 121.743 120.300 -0.172 0.000 2.341 88 Y HA 0.496 5.045 4.550 -0.001 0.000 0.338 88 Y C 0.561 176.354 175.900 -0.179 0.000 0.965 88 Y CA -1.059 56.943 58.100 -0.163 0.000 1.108 88 Y CB 1.370 39.766 38.460 -0.107 0.000 1.180 88 Y HN 0.409 nan 8.280 nan 0.000 0.458 89 R N 3.096 123.414 120.500 -0.303 0.000 2.297 89 R HA 0.411 4.751 4.340 -0.000 0.000 0.308 89 R C -0.981 175.230 176.300 -0.148 0.000 1.029 89 R CA -0.997 54.890 56.100 -0.355 0.000 0.929 89 R CB 0.693 30.481 30.300 -0.853 0.000 1.046 89 R HN 0.694 nan 8.270 nan 0.000 0.461 90 L N 5.684 126.888 121.223 -0.032 0.000 2.462 90 L HA 0.100 4.440 4.340 -0.000 0.000 0.272 90 L C 0.372 177.177 176.870 -0.109 0.000 1.166 90 L CA 0.913 55.606 54.840 -0.244 0.000 0.880 90 L CB 0.691 42.469 42.059 -0.468 0.000 1.142 90 L HN 0.857 nan 8.230 nan 0.000 0.473 91 I N 2.826 123.386 120.570 -0.017 0.000 4.197 91 I HA 0.167 4.336 4.170 -0.000 0.000 0.307 91 I C 0.056 176.247 176.117 0.124 0.000 1.236 91 I CA 0.061 61.431 61.300 0.116 0.000 1.321 91 I CB 0.116 38.197 38.000 0.135 0.000 1.309 91 I HN 0.820 nan 8.210 nan 0.000 0.450 92 Q N -0.149 119.701 119.800 0.082 0.000 2.685 92 Q HA 0.455 4.795 4.340 -0.000 0.000 0.301 92 Q C -1.416 174.607 176.000 0.037 0.000 0.924 92 Q CA -0.817 55.012 55.803 0.043 0.000 0.755 92 Q CB 1.995 30.619 28.738 -0.190 0.000 1.470 92 Q HN -0.008 nan 8.270 nan 0.000 0.434 93 S N -0.379 115.200 115.700 -0.201 0.000 2.540 93 S HA 0.588 5.058 4.470 -0.000 0.000 0.275 93 S C -1.742 172.558 174.600 -0.500 0.000 1.123 93 S CA -0.445 57.683 58.200 -0.121 0.000 0.907 93 S CB 1.218 64.467 63.200 0.081 0.000 1.081 93 S HN 0.621 nan 8.310 nan 0.000 0.476 94 H N 2.472 121.585 119.070 0.071 0.000 2.768 94 H HA 0.537 5.093 4.556 -0.000 0.000 0.371 94 H C -1.336 173.983 175.328 -0.016 0.000 1.151 94 H CA -0.738 55.307 56.048 -0.005 0.000 1.165 94 H CB 1.856 31.659 29.762 0.069 0.000 1.722 94 H HN 0.449 nan 8.280 nan 0.000 0.543 95 L N 3.398 124.650 121.223 0.048 0.000 2.319 95 L HA 0.266 4.605 4.340 -0.000 0.000 0.281 95 L C -0.699 176.062 176.870 -0.181 0.000 1.005 95 L CA -0.387 54.434 54.840 -0.033 0.000 0.828 95 L CB 0.675 42.714 42.059 -0.034 0.000 1.227 95 L HN 0.582 nan 8.230 nan 0.000 0.415 96 H N 5.525 124.621 119.070 0.043 0.000 2.517 96 H HA 0.486 5.042 4.556 -0.000 0.000 0.317 96 H C -0.705 174.672 175.328 0.082 0.000 1.080 96 H CA -0.444 55.672 56.048 0.113 0.000 1.301 96 H CB 1.911 31.771 29.762 0.163 0.000 1.425 96 H HN 0.633 nan 8.280 nan 0.000 0.471 97 M N 1.879 121.588 119.600 0.182 0.000 2.530 97 M HA 0.502 4.982 4.480 -0.000 0.000 0.307 97 M C -0.277 176.153 176.300 0.217 0.000 1.161 97 M CA -0.439 54.937 55.300 0.126 0.000 0.903 97 M CB 2.039 34.665 32.600 0.044 0.000 1.711 97 M HN 0.575 nan 8.290 nan 0.000 0.451 98 G N 0.342 109.231 108.800 0.148 0.000 2.531 98 G HA2 0.494 4.453 3.960 -0.000 0.000 0.313 98 G HA3 0.494 4.453 3.960 -0.000 0.000 0.313 98 G C 0.032 175.030 174.900 0.163 0.000 1.238 98 G CA -0.138 45.082 45.100 0.199 0.000 0.994 98 G HN 0.930 nan 8.290 nan 0.000 0.493 99 S N -1.608 114.198 115.700 0.178 0.000 2.511 99 S HA 0.378 4.848 4.470 -0.000 0.000 0.214 99 S C 0.438 175.094 174.600 0.093 0.000 0.997 99 S CA -0.198 58.079 58.200 0.128 0.000 0.908 99 S CB -0.192 63.094 63.200 0.143 0.000 0.803 99 S HN 0.316 nan 8.310 nan 0.000 0.504 100 L N 0.973 122.247 121.223 0.086 0.000 2.434 100 L HA 0.519 4.859 4.340 -0.000 0.000 0.260 100 L C -0.261 176.626 176.870 0.029 0.000 0.983 100 L CA -0.919 53.952 54.840 0.053 0.000 0.820 100 L CB 1.702 43.791 42.059 0.051 0.000 1.361 100 L HN -0.200 nan 8.230 nan 0.000 0.410 101 D N 1.479 121.888 120.400 0.016 0.000 2.265 101 D HA -0.105 4.535 4.640 -0.000 0.000 0.208 101 D C 1.822 178.102 176.300 -0.033 0.000 0.977 101 D CA 1.471 55.472 54.000 0.002 0.000 0.871 101 D CB 0.074 40.876 40.800 0.004 0.000 0.925 101 D HN 0.837 nan 8.370 nan 0.000 0.485 102 G N -0.187 108.587 108.800 -0.042 0.000 2.744 102 G HA2 -0.084 3.875 3.960 -0.000 0.000 0.211 102 G HA3 -0.084 3.875 3.960 -0.000 0.000 0.211 102 G C 0.533 175.354 174.900 -0.132 0.000 1.143 102 G CA 0.164 45.213 45.100 -0.085 0.000 0.788 102 G HN 0.389 nan 8.290 nan 0.000 0.534 103 Q N -3.202 116.523 119.800 -0.124 0.000 2.501 103 Q HA 0.624 4.964 4.340 -0.000 0.000 0.288 103 Q C 0.115 175.941 176.000 -0.289 0.000 1.051 103 Q CA -0.546 55.100 55.803 -0.262 0.000 0.788 103 Q CB 1.775 30.416 28.738 -0.162 0.000 1.469 103 Q HN 0.311 nan 8.270 nan 0.000 0.416 104 G N 0.506 108.906 108.800 -0.667 0.000 3.382 104 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.214 104 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.214 104 G C 0.049 174.737 174.900 -0.354 0.000 1.025 104 G CA 0.087 44.911 45.100 -0.459 0.000 0.869 104 G HN 1.072 nan 8.290 nan 0.000 0.458 105 S N 0.508 116.057 115.700 -0.251 0.000 2.601 105 S HA 0.591 5.061 4.470 -0.000 0.000 0.271 105 S C 0.891 175.484 174.600 -0.011 0.000 1.305 105 S CA 0.562 58.800 58.200 0.063 0.000 1.022 105 S CB 2.067 65.484 63.200 0.363 0.000 0.940 105 S HN 0.335 nan 8.310 nan 0.000 0.525 106 E N 1.221 121.520 120.200 0.166 0.000 2.042 106 E HA -0.002 4.348 4.350 -0.000 0.000 0.189 106 E C -0.047 176.570 176.600 0.028 0.000 0.974 106 E CA 0.696 57.158 56.400 0.103 0.000 0.806 106 E CB -0.224 29.477 29.700 -0.000 0.000 0.769 106 E HN 0.793 nan 8.360 nan 0.000 0.451 107 H N 0.530 119.731 119.070 0.217 0.000 2.629 107 H HA 0.133 4.689 4.556 -0.000 0.000 0.357 107 H C 0.021 175.523 175.328 0.291 0.000 1.121 107 H CA 0.392 56.574 56.048 0.223 0.000 1.406 107 H CB 0.979 30.898 29.762 0.262 0.000 1.456 107 H HN 0.020 nan 8.280 nan 0.000 0.579 108 T N -0.701 113.992 114.554 0.231 0.000 2.893 108 T HA 0.570 4.920 4.350 -0.000 0.000 0.291 108 T C -0.916 173.775 174.700 -0.016 0.000 1.028 108 T CA -1.030 61.094 62.100 0.039 0.000 0.995 108 T CB 1.199 70.036 68.868 -0.052 0.000 1.051 108 T HN 0.270 nan 8.240 nan 0.000 0.470 109 V N 2.551 122.413 119.914 -0.088 0.000 2.326 109 V HA 0.379 4.499 4.120 -0.000 0.000 0.281 109 V C -0.438 175.582 176.094 -0.124 0.000 1.015 109 V CA -0.655 61.563 62.300 -0.137 0.000 0.823 109 V CB 0.473 32.274 31.823 -0.038 0.000 1.009 109 V HN 1.111 nan 8.190 nan 0.000 0.436 110 D N 3.761 124.081 120.400 -0.133 0.000 2.699 110 D HA -0.191 4.449 4.640 -0.000 0.000 0.239 110 D C 0.949 177.190 176.300 -0.098 0.000 1.136 110 D CA 1.064 55.007 54.000 -0.096 0.000 0.668 110 D CB -0.704 40.059 40.800 -0.063 0.000 1.060 110 D HN 0.879 nan 8.370 nan 0.000 0.429 111 K N -2.153 118.185 120.400 -0.103 0.000 3.547 111 K HA -0.264 4.056 4.320 -0.000 0.000 0.309 111 K C 0.429 176.945 176.600 -0.140 0.000 1.324 111 K CA 1.731 57.957 56.287 -0.102 0.000 0.988 111 K CB -0.629 31.822 32.500 -0.082 0.000 1.261 111 K HN 0.513 nan 8.250 nan 0.000 0.444 112 K N 1.936 122.228 120.400 -0.181 0.000 2.322 112 K HA 0.147 4.466 4.320 -0.000 0.000 0.283 112 K C -0.690 175.693 176.600 -0.362 0.000 1.042 112 K CA -0.026 56.091 56.287 -0.283 0.000 0.958 112 K CB 0.525 32.815 32.500 -0.349 0.000 0.984 112 K HN 0.023 nan 8.250 nan 0.000 0.473 113 K N 2.844 123.011 120.400 -0.389 0.000 2.156 113 K HA 0.269 4.588 4.320 -0.000 0.000 0.250 113 K C -0.981 175.322 176.600 -0.495 0.000 0.955 113 K CA -0.695 55.372 56.287 -0.367 0.000 0.855 113 K CB 1.074 33.363 32.500 -0.353 0.000 1.101 113 K HN 0.387 nan 8.250 nan 0.000 0.434 114 Y N -0.522 119.622 120.300 -0.261 0.000 2.568 114 Y HA 0.274 4.824 4.550 -0.000 0.000 0.327 114 Y C 1.219 177.050 175.900 -0.114 0.000 1.163 114 Y CA -0.532 57.471 58.100 -0.161 0.000 1.219 114 Y CB 1.404 39.804 38.460 -0.100 0.000 1.308 114 Y HN 0.741 nan 8.280 nan 0.000 0.503 115 A N 0.854 123.742 122.820 0.112 0.000 2.070 115 A HA 0.355 4.675 4.320 -0.000 0.000 0.220 115 A C 0.711 178.328 177.584 0.055 0.000 1.159 115 A CA 1.661 53.728 52.037 0.049 0.000 0.656 115 A CB -0.574 18.464 19.000 0.062 0.000 0.800 115 A HN 0.822 nan 8.150 nan 0.000 0.453 116 A N -1.822 121.069 122.820 0.119 0.000 2.544 116 A HA 0.620 4.940 4.320 -0.000 0.000 0.291 116 A C -1.059 176.635 177.584 0.182 0.000 1.055 116 A CA -0.113 51.986 52.037 0.105 0.000 0.651 116 A CB 0.469 19.487 19.000 0.030 0.000 1.296 116 A HN 0.263 nan 8.150 nan 0.000 0.431 117 E N 0.103 120.393 120.200 0.150 0.000 2.278 117 E HA 0.558 4.908 4.350 -0.000 0.000 0.272 117 E C -2.030 174.580 176.600 0.016 0.000 0.890 117 E CA -0.562 55.916 56.400 0.130 0.000 0.770 117 E CB 1.687 31.505 29.700 0.197 0.000 1.212 117 E HN 0.830 nan 8.360 nan 0.000 0.415 118 L N 4.652 125.901 121.223 0.043 0.000 2.295 118 L HA 0.485 4.824 4.340 -0.000 0.000 0.285 118 L C -1.369 175.648 176.870 0.246 0.000 1.035 118 L CA -0.171 54.722 54.840 0.089 0.000 0.806 118 L CB 1.095 43.232 42.059 0.130 0.000 1.214 118 L HN 0.659 nan 8.230 nan 0.000 0.426 119 H N 5.055 124.322 119.070 0.328 0.000 2.469 119 H HA 0.554 5.110 4.556 -0.000 0.000 0.342 119 H C -1.070 174.404 175.328 0.244 0.000 1.115 119 H CA -0.931 55.320 56.048 0.339 0.000 1.204 119 H CB 1.823 31.866 29.762 0.468 0.000 1.492 119 H HN 0.465 nan 8.280 nan 0.000 0.499 120 L N 3.833 125.236 121.223 0.299 0.000 2.345 120 L HA 0.302 4.641 4.340 -0.000 0.000 0.274 120 L C -0.766 176.070 176.870 -0.057 0.000 0.999 120 L CA -0.859 54.040 54.840 0.098 0.000 0.849 120 L CB 1.542 43.678 42.059 0.129 0.000 1.220 120 L HN 0.360 nan 8.230 nan 0.000 0.422 121 V N 2.512 122.376 119.914 -0.082 0.000 2.406 121 V HA 0.281 4.401 4.120 -0.000 0.000 0.272 121 V C -0.392 175.605 176.094 -0.162 0.000 1.043 121 V CA -0.506 61.778 62.300 -0.026 0.000 0.915 121 V CB 0.618 32.541 31.823 0.167 0.000 0.988 121 V HN 0.596 nan 8.190 nan 0.000 0.466 122 H N 3.698 122.867 119.070 0.166 0.000 2.622 122 H HA 0.634 5.189 4.556 -0.000 0.000 0.363 122 H C -0.593 174.995 175.328 0.434 0.000 1.151 122 H CA -0.686 55.489 56.048 0.211 0.000 1.184 122 H CB 1.529 31.371 29.762 0.133 0.000 1.643 122 H HN 0.787 nan 8.280 nan 0.000 0.531 123 W N 1.258 122.800 121.300 0.404 0.000 2.666 123 W HA 0.403 5.063 4.660 -0.001 0.000 0.334 123 W C -0.649 175.877 176.519 0.013 0.000 1.051 123 W CA -0.974 56.552 57.345 0.301 0.000 1.224 123 W CB 0.866 30.519 29.460 0.323 0.000 1.405 123 W HN 0.458 nan 8.180 nan 0.000 0.513 124 N N 3.448 122.120 118.700 -0.046 0.000 2.417 124 N HA -0.040 4.700 4.740 -0.000 0.000 0.272 124 N C 0.662 176.089 175.510 -0.139 0.000 1.304 124 N CA 0.704 53.356 53.050 -0.663 0.000 0.906 124 N CB 0.753 38.941 38.487 -0.499 0.000 1.135 124 N HN 0.540 nan 8.380 nan 0.000 0.483 128 Y N 1.538 121.902 120.300 0.106 0.000 2.485 128 Y HA 0.380 4.930 4.550 -0.001 0.000 0.260 128 Y C 1.753 177.685 175.900 0.053 0.000 1.173 128 Y CA 0.412 58.552 58.100 0.067 0.000 1.252 128 Y CB 1.065 39.543 38.460 0.030 0.000 1.123 128 Y HN 0.458 nan 8.280 nan 0.000 0.524 129 G N 0.497 109.451 108.800 0.257 0.000 2.708 129 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.229 129 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.229 129 G C 0.050 174.946 174.900 -0.007 0.000 1.236 129 G CA 0.652 45.846 45.100 0.156 0.000 0.749 129 G HN 0.446 nan 8.290 nan 0.000 0.515 130 D N -1.756 118.412 120.400 -0.386 0.000 2.692 130 D HA 0.431 5.071 4.640 -0.000 0.000 0.290 130 D C 0.598 176.201 176.300 -1.162 0.000 1.281 130 D CA -0.145 53.231 54.000 -1.039 0.000 0.804 130 D CB -0.064 40.477 40.800 -0.431 0.000 1.331 130 D HN 0.331 nan 8.370 nan 0.000 0.432 131 F N 1.302 120.386 119.950 -1.443 0.000 2.065 131 F HA 0.033 4.560 4.527 -0.000 0.000 0.298 131 F C 2.294 177.854 175.800 -0.400 0.000 1.112 131 F CA 2.896 60.368 58.000 -0.881 0.000 1.212 131 F CB -0.648 38.015 39.000 -0.561 0.000 0.975 131 F HN 0.561 nan 8.300 nan 0.000 0.476 132 G N 0.264 108.879 108.800 -0.308 0.000 2.476 132 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.218 132 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.218 132 G C 1.800 176.517 174.900 -0.304 0.000 1.164 132 G CA 1.107 46.045 45.100 -0.271 0.000 0.768 132 G HN 0.360 nan 8.290 nan 0.000 0.560 133 K N 0.559 120.798 120.400 -0.269 0.000 2.103 133 K HA 0.121 4.441 4.320 -0.000 0.000 0.204 133 K C 2.978 179.380 176.600 -0.330 0.000 1.052 133 K CA 0.820 56.968 56.287 -0.231 0.000 0.945 133 K CB -0.222 32.203 32.500 -0.125 0.000 0.722 133 K HN 0.274 nan 8.250 nan 0.000 0.443 134 A N 1.769 124.406 122.820 -0.304 0.000 1.908 134 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 134 A C 2.327 179.702 177.584 -0.348 0.000 1.181 134 A CA 1.893 53.775 52.037 -0.258 0.000 0.627 134 A CB -0.888 18.138 19.000 0.043 0.000 0.818 134 A HN 0.215 nan 8.150 nan 0.000 0.445 135 V N -2.611 117.030 119.914 -0.455 0.000 3.241 135 V HA -0.154 3.965 4.120 -0.000 0.000 0.269 135 V C 1.486 177.413 176.094 -0.279 0.000 1.151 135 V CA 1.984 64.045 62.300 -0.398 0.000 1.158 135 V CB -1.074 30.423 31.823 -0.544 0.000 0.764 135 V HN 0.624 nan 8.190 nan 0.000 0.508 136 Q N -0.048 119.576 119.800 -0.293 0.000 2.319 136 Q HA 0.243 4.583 4.340 -0.000 0.000 0.202 136 Q C 0.127 175.980 176.000 -0.244 0.000 0.896 136 Q CA 0.099 55.765 55.803 -0.228 0.000 0.942 136 Q CB 0.350 28.962 28.738 -0.211 0.000 1.083 136 Q HN 0.636 nan 8.270 nan 0.000 0.510 137 Q N -0.194 119.416 119.800 -0.317 0.000 2.309 137 Q HA 0.226 4.565 4.340 -0.000 0.000 0.264 137 Q C -2.050 173.876 176.000 -0.123 0.000 1.008 137 Q CA -2.299 53.321 55.803 -0.305 0.000 0.853 137 Q CB 1.281 29.578 28.738 -0.735 0.000 1.314 137 Q HN -0.117 nan 8.270 nan 0.000 0.448 138 P HA -0.164 nan 4.420 nan 0.000 0.218 138 P C 0.232 177.568 177.300 0.061 0.000 1.148 138 P CA 1.500 64.608 63.100 0.014 0.000 0.822 138 P CB 0.302 32.021 31.700 0.031 0.000 0.784 139 D N -2.239 118.237 120.400 0.127 0.000 2.670 139 D HA 0.151 4.791 4.640 -0.000 0.000 0.255 139 D C 1.452 177.973 176.300 0.370 0.000 1.286 139 D CA -0.366 53.771 54.000 0.227 0.000 0.830 139 D CB -0.911 40.033 40.800 0.240 0.000 1.065 139 D HN 0.042 nan 8.370 nan 0.000 0.486 140 G N 0.110 109.059 108.800 0.249 0.000 2.494 140 G HA2 0.175 4.135 3.960 -0.000 0.000 0.216 140 G HA3 0.175 4.135 3.960 -0.000 0.000 0.216 140 G C 0.604 175.732 174.900 0.379 0.000 1.140 140 G CA 0.182 45.458 45.100 0.293 0.000 0.801 140 G HN 0.280 nan 8.290 nan 0.000 0.536 141 L N -0.135 121.277 121.223 0.316 0.000 2.354 141 L HA 0.756 5.095 4.340 -0.000 0.000 0.264 141 L C -0.692 176.244 176.870 0.110 0.000 1.008 141 L CA -1.156 53.872 54.840 0.314 0.000 0.819 141 L CB 2.472 44.610 42.059 0.131 0.000 1.339 141 L HN 0.004 nan 8.230 nan 0.000 0.420 142 A N 2.078 124.907 122.820 0.015 0.000 2.353 142 A HA 0.754 5.074 4.320 -0.000 0.000 0.299 142 A C -1.119 176.365 177.584 -0.166 0.000 1.089 142 A CA -0.440 51.390 52.037 -0.346 0.000 0.736 142 A CB 1.518 20.035 19.000 -0.806 0.000 1.195 142 A HN 0.343 nan 8.150 nan 0.000 0.447 143 V N 3.207 122.861 119.914 -0.433 0.000 2.448 143 V HA 0.418 4.538 4.120 -0.000 0.000 0.295 143 V C -0.664 175.259 176.094 -0.285 0.000 1.025 143 V CA -0.568 61.468 62.300 -0.440 0.000 0.859 143 V CB 1.469 32.640 31.823 -1.086 0.000 0.988 143 V HN 0.794 nan 8.190 nan 0.000 0.431 144 L N 4.634 125.866 121.223 0.015 0.000 2.257 144 L HA 0.787 5.127 4.340 -0.000 0.000 0.290 144 L C 0.615 177.632 176.870 0.245 0.000 1.044 144 L CA 0.409 55.311 54.840 0.103 0.000 0.810 144 L CB 0.943 43.096 42.059 0.157 0.000 1.193 144 L HN 0.762 nan 8.230 nan 0.000 0.425 145 G N 5.701 114.674 108.800 0.290 0.000 2.356 145 G HA2 0.648 4.608 3.960 -0.000 0.000 0.322 145 G HA3 0.648 4.608 3.960 -0.000 0.000 0.322 145 G C -1.022 173.898 174.900 0.032 0.000 1.125 145 G CA -0.343 44.976 45.100 0.366 0.000 0.885 145 G HN 0.524 nan 8.290 nan 0.000 0.467 146 I N 1.494 122.067 120.570 0.005 0.000 2.447 146 I HA 0.321 4.491 4.170 -0.000 0.000 0.287 146 I C -0.855 175.168 176.117 -0.156 0.000 1.023 146 I CA -0.563 60.678 61.300 -0.100 0.000 1.083 146 I CB 1.959 39.984 38.000 0.041 0.000 1.245 146 I HN 0.259 nan 8.210 nan 0.000 0.434 147 F N 6.231 126.142 119.950 -0.066 0.000 2.399 147 F HA 0.411 4.938 4.527 -0.000 0.000 0.342 147 F C -0.059 175.658 175.800 -0.138 0.000 1.106 147 F CA -0.372 57.488 58.000 -0.233 0.000 1.196 147 F CB 0.587 39.070 39.000 -0.862 0.000 1.163 147 F HN 0.144 nan 8.300 nan 0.000 0.547 148 L N 3.494 124.817 121.223 0.168 0.000 2.341 148 L HA 0.475 4.815 4.340 -0.000 0.000 0.278 148 L C -0.525 176.460 176.870 0.192 0.000 1.005 148 L CA -0.608 54.310 54.840 0.130 0.000 0.818 148 L CB 1.741 43.848 42.059 0.079 0.000 1.259 148 L HN 0.619 nan 8.230 nan 0.000 0.418 149 K N 1.980 122.482 120.400 0.171 0.000 2.328 149 K HA 0.798 5.118 4.320 -0.000 0.000 0.246 149 K C -1.193 175.471 176.600 0.106 0.000 0.955 149 K CA -0.882 55.514 56.287 0.182 0.000 0.817 149 K CB 1.789 34.417 32.500 0.214 0.000 1.208 149 K HN 0.139 nan 8.250 nan 0.000 0.432 150 V N 1.922 121.884 119.914 0.080 0.000 2.555 150 V HA 0.552 4.671 4.120 -0.000 0.000 0.286 150 V C 0.749 176.872 176.094 0.049 0.000 1.044 150 V CA 0.901 63.235 62.300 0.057 0.000 1.026 150 V CB 0.237 32.085 31.823 0.042 0.000 0.981 150 V HN 1.092 nan 8.190 nan 0.000 0.480 151 G N 3.403 112.229 108.800 0.044 0.000 2.600 151 G HA2 0.127 4.086 3.960 -0.000 0.000 0.072 151 G HA3 0.127 4.086 3.960 -0.000 0.000 0.072 151 G C -0.286 174.634 174.900 0.033 0.000 1.051 151 G CA -0.142 44.980 45.100 0.036 0.000 1.230 151 G HN 0.566 nan 8.290 nan 0.000 0.547 152 S N 1.076 116.796 115.700 0.032 0.000 2.564 152 S HA 0.578 5.047 4.470 -0.000 0.000 0.278 152 S C 0.801 175.420 174.600 0.032 0.000 1.333 152 S CA 0.281 58.498 58.200 0.028 0.000 1.048 152 S CB 1.033 64.248 63.200 0.025 0.000 0.900 152 S HN 1.317 nan 8.310 nan 0.000 0.505 153 A N 2.691 125.528 122.820 0.029 0.000 2.520 153 A HA 0.276 4.596 4.320 -0.000 0.000 0.235 153 A C 0.224 177.827 177.584 0.033 0.000 1.065 153 A CA 0.057 52.114 52.037 0.033 0.000 0.764 153 A CB 0.007 19.023 19.000 0.027 0.000 1.002 153 A HN 0.620 nan 8.150 nan 0.000 0.502 154 K N 3.137 123.561 120.400 0.039 0.000 2.292 154 K HA 0.444 4.763 4.320 -0.000 0.000 0.270 154 K C -2.182 174.435 176.600 0.029 0.000 1.062 154 K CA -2.110 54.197 56.287 0.034 0.000 0.916 154 K CB 1.111 33.635 32.500 0.041 0.000 1.166 154 K HN 0.301 nan 8.250 nan 0.000 0.458 155 P HA -0.171 nan 4.420 nan 0.000 0.216 155 P C 0.830 178.136 177.300 0.011 0.000 1.157 155 P CA 1.357 64.467 63.100 0.016 0.000 0.880 155 P CB 0.175 31.881 31.700 0.011 0.000 0.791 156 G N -1.584 107.212 108.800 -0.007 0.000 2.653 156 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.212 156 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.212 156 G C 1.080 175.943 174.900 -0.061 0.000 1.138 156 G CA 0.183 45.255 45.100 -0.047 0.000 0.782 156 G HN 0.197 nan 8.290 nan 0.000 0.535 157 L N -1.134 120.097 121.223 0.013 0.000 2.781 157 L HA 0.367 4.706 4.340 -0.000 0.000 0.245 157 L C 2.243 179.165 176.870 0.087 0.000 1.118 157 L CA 0.410 55.296 54.840 0.076 0.000 0.918 157 L CB 0.546 42.681 42.059 0.127 0.000 1.246 157 L HN 0.107 nan 8.230 nan 0.000 0.526 158 Q N 0.215 120.052 119.800 0.061 0.000 2.124 158 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 158 Q C 1.999 178.042 176.000 0.072 0.000 0.977 158 Q CA 1.724 57.555 55.803 0.046 0.000 0.850 158 Q CB 0.087 28.846 28.738 0.035 0.000 0.901 158 Q HN 0.299 nan 8.270 nan 0.000 0.429 159 K N -1.211 119.272 120.400 0.139 0.000 2.103 159 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 159 K C 1.918 178.734 176.600 0.361 0.000 1.048 159 K CA 1.329 57.771 56.287 0.258 0.000 0.930 159 K CB -0.108 32.591 32.500 0.331 0.000 0.716 159 K HN 0.036 nan 8.250 nan 0.000 0.444 160 V N 0.151 120.201 119.914 0.226 0.000 2.323 160 V HA -0.189 3.931 4.120 -0.000 0.000 0.244 160 V C 2.071 178.048 176.094 -0.194 0.000 1.041 160 V CA 1.315 63.567 62.300 -0.080 0.000 1.025 160 V CB -0.186 31.635 31.823 -0.003 0.000 0.656 160 V HN 0.076 nan 8.190 nan 0.000 0.451 161 V N 0.554 120.340 119.914 -0.213 0.000 2.453 161 V HA -0.282 3.838 4.120 -0.000 0.000 0.252 161 V C 2.155 178.127 176.094 -0.203 0.000 1.068 161 V CA 2.217 64.313 62.300 -0.339 0.000 1.070 161 V CB -0.662 31.035 31.823 -0.209 0.000 0.664 161 V HN 0.621 nan 8.190 nan 0.000 0.461 162 D N -0.030 120.323 120.400 -0.078 0.000 2.277 162 D HA -0.057 4.583 4.640 -0.000 0.000 0.208 162 D C 1.714 177.998 176.300 -0.026 0.000 0.962 162 D CA 1.548 55.526 54.000 -0.036 0.000 0.865 162 D CB 0.150 40.960 40.800 0.016 0.000 0.939 162 D HN 0.587 nan 8.370 nan 0.000 0.510 163 V N -1.696 118.210 119.914 -0.014 0.000 3.376 163 V HA 0.214 4.333 4.120 -0.000 0.000 0.313 163 V C 1.844 177.902 176.094 -0.060 0.000 1.393 163 V CA -0.066 62.238 62.300 0.007 0.000 1.125 163 V CB -0.541 31.356 31.823 0.124 0.000 1.037 163 V HN -0.008 nan 8.190 nan 0.000 0.440 164 L N -0.147 120.985 121.223 -0.151 0.000 2.191 164 L HA -0.091 4.249 4.340 -0.000 0.000 0.212 164 L C 2.394 179.201 176.870 -0.106 0.000 1.103 164 L CA 1.775 56.504 54.840 -0.186 0.000 0.769 164 L CB -0.575 41.267 42.059 -0.361 0.000 0.908 164 L HN 0.370 nan 8.230 nan 0.000 0.438 165 D N -0.253 120.096 120.400 -0.085 0.000 2.182 165 D HA -0.164 4.475 4.640 -0.000 0.000 0.201 165 D C 2.276 178.555 176.300 -0.034 0.000 0.986 165 D CA 1.762 55.729 54.000 -0.056 0.000 0.847 165 D CB 0.046 40.819 40.800 -0.044 0.000 0.942 165 D HN 0.391 nan 8.370 nan 0.000 0.467 166 S N 0.636 116.322 115.700 -0.024 0.000 2.515 166 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 166 S C 1.613 176.206 174.600 -0.012 0.000 0.987 166 S CA 0.217 58.411 58.200 -0.010 0.000 0.936 166 S CB -0.514 62.691 63.200 0.009 0.000 0.766 166 S HN 0.468 nan 8.310 nan 0.000 0.528 167 I N -2.846 117.714 120.570 -0.016 0.000 3.326 167 I HA 0.495 4.665 4.170 -0.000 0.000 0.336 167 I C 1.099 177.210 176.117 -0.011 0.000 1.543 167 I CA -0.724 60.569 61.300 -0.012 0.000 1.013 167 I CB 0.392 38.392 38.000 0.000 0.000 1.468 167 I HN -0.051 nan 8.210 nan 0.000 0.515 168 K N 1.805 122.192 120.400 -0.022 0.000 2.097 168 K HA -0.039 4.280 4.320 -0.000 0.000 0.206 168 K C 0.625 177.211 176.600 -0.023 0.000 1.049 168 K CA 1.813 58.084 56.287 -0.027 0.000 0.933 168 K CB 0.115 32.597 32.500 -0.030 0.000 0.717 168 K HN 0.669 nan 8.250 nan 0.000 0.442 169 T N -0.148 114.393 114.554 -0.021 0.000 2.940 169 T HA 0.285 4.635 4.350 -0.000 0.000 0.288 169 T C -0.690 173.992 174.700 -0.031 0.000 1.033 169 T CA -1.155 60.932 62.100 -0.021 0.000 1.033 169 T CB 1.770 70.627 68.868 -0.019 0.000 1.079 169 T HN 0.169 nan 8.240 nan 0.000 0.496 170 K N 0.254 120.630 120.400 -0.039 0.000 2.448 170 K HA 0.446 4.765 4.320 -0.000 0.000 0.278 170 K C 1.159 177.719 176.600 -0.067 0.000 1.009 170 K CA 0.255 56.501 56.287 -0.068 0.000 0.995 170 K CB -0.228 32.208 32.500 -0.106 0.000 0.917 170 K HN 1.176 nan 8.250 nan 0.000 0.481 171 G N 1.239 109.997 108.800 -0.070 0.000 2.194 171 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.236 171 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.236 171 G C -0.239 174.633 174.900 -0.047 0.000 0.987 171 G CA 0.169 45.234 45.100 -0.058 0.000 0.635 171 G HN 0.607 nan 8.290 nan 0.000 0.520 172 K N 1.147 121.520 120.400 -0.045 0.000 2.118 172 K HA 0.724 5.043 4.320 -0.000 0.000 0.264 172 K C 0.334 176.906 176.600 -0.047 0.000 1.000 172 K CA 0.501 56.766 56.287 -0.037 0.000 0.929 172 K CB 1.368 33.851 32.500 -0.029 0.000 1.021 172 K HN 0.765 nan 8.250 nan 0.000 0.463 173 S N 0.225 115.900 115.700 -0.041 0.000 2.537 173 S HA 0.839 5.308 4.470 -0.000 0.000 0.271 173 S C -1.593 172.991 174.600 -0.027 0.000 1.148 173 S CA -0.919 57.250 58.200 -0.052 0.000 0.868 173 S CB 1.578 64.739 63.200 -0.065 0.000 1.115 173 S HN 0.583 nan 8.310 nan 0.000 0.461 174 A N 1.513 124.322 122.820 -0.018 0.000 2.414 174 A HA 0.767 5.087 4.320 -0.000 0.000 0.306 174 A C -1.121 176.497 177.584 0.057 0.000 1.054 174 A CA -0.717 51.337 52.037 0.029 0.000 0.724 174 A CB 1.034 20.070 19.000 0.061 0.000 1.267 174 A HN 0.791 nan 8.150 nan 0.000 0.418 175 D N 0.092 120.532 120.400 0.066 0.000 2.399 175 D HA 0.480 5.120 4.640 -0.000 0.000 0.241 175 D C -1.155 175.256 176.300 0.185 0.000 1.133 175 D CA 1.367 55.410 54.000 0.072 0.000 0.890 175 D CB 0.399 41.218 40.800 0.032 0.000 1.201 175 D HN 0.330 nan 8.370 nan 0.000 0.432 176 F N 0.725 120.654 119.950 -0.035 0.000 3.588 176 F HA 0.070 4.597 4.527 -0.000 0.000 0.396 176 F C 0.753 176.553 175.800 -0.001 0.000 1.213 176 F CA -0.376 57.622 58.000 -0.003 0.000 1.387 176 F CB 0.694 39.698 39.000 0.007 0.000 2.059 176 F HN 0.296 nan 8.300 nan 0.000 0.754 177 T N -0.761 113.740 114.554 -0.088 0.000 3.129 177 T HA 0.068 4.418 4.350 -0.000 0.000 0.251 177 T C 0.580 175.272 174.700 -0.013 0.000 1.117 177 T CA 0.756 62.841 62.100 -0.026 0.000 1.034 177 T CB -0.540 68.302 68.868 -0.043 0.000 0.968 177 T HN 0.659 nan 8.240 nan 0.000 0.526 178 N N -0.177 118.452 118.700 -0.119 0.000 2.541 178 N HA 0.235 4.975 4.740 -0.000 0.000 0.297 178 N C -0.801 174.843 175.510 0.222 0.000 1.503 178 N CA -0.863 52.176 53.050 -0.018 0.000 0.919 178 N CB -0.058 38.341 38.487 -0.147 0.000 1.305 178 N HN 0.252 nan 8.380 nan 0.000 0.501 179 F N 2.052 122.188 119.950 0.310 0.000 2.351 179 F HA 0.248 4.775 4.527 -0.001 0.000 0.362 179 F C -0.054 175.927 175.800 0.302 0.000 1.131 179 F CA -0.957 57.279 58.000 0.394 0.000 1.187 179 F CB 0.287 39.482 39.000 0.325 0.000 1.434 179 F HN 0.086 nan 8.300 nan 0.000 0.553 180 D N 8.144 128.558 120.400 0.023 0.000 2.336 180 D HA 0.150 4.790 4.640 -0.000 0.000 0.249 180 D C -1.514 174.750 176.300 -0.059 0.000 1.213 180 D CA -2.338 51.681 54.000 0.032 0.000 0.870 180 D CB 1.494 42.301 40.800 0.011 0.000 1.076 180 D HN 0.273 nan 8.370 nan 0.000 0.483 181 P HA -0.086 nan 4.420 nan 0.000 0.226 181 P C 1.126 178.514 177.300 0.147 0.000 1.153 181 P CA 0.539 63.659 63.100 0.033 0.000 0.777 181 P CB 0.466 31.991 31.700 -0.293 0.000 0.794 182 R N -0.165 120.437 120.500 0.170 0.000 2.115 182 R HA 0.004 4.344 4.340 -0.000 0.000 0.230 182 R C 2.416 178.766 176.300 0.082 0.000 1.111 182 R CA 1.326 57.538 56.100 0.187 0.000 0.976 182 R CB -0.925 29.463 30.300 0.146 0.000 0.870 182 R HN 0.222 nan 8.270 nan 0.000 0.445 183 G N -0.026 108.788 108.800 0.023 0.000 2.956 183 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.207 183 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.207 183 G C 0.928 175.820 174.900 -0.013 0.000 1.162 183 G CA 0.131 45.224 45.100 -0.011 0.000 0.796 183 G HN 0.174 nan 8.290 nan 0.000 0.527 184 L N -0.446 120.788 121.223 0.018 0.000 3.016 184 L HA 0.392 4.732 4.340 -0.000 0.000 0.267 184 L C -0.209 176.703 176.870 0.069 0.000 1.182 184 L CA -0.518 54.347 54.840 0.041 0.000 0.997 184 L CB 0.439 42.536 42.059 0.063 0.000 1.354 184 L HN -0.045 nan 8.230 nan 0.000 0.569 185 L N 2.320 123.586 121.223 0.071 0.000 2.350 185 L HA 0.450 4.790 4.340 -0.000 0.000 0.275 185 L C -1.633 175.257 176.870 0.033 0.000 1.099 185 L CA -1.863 53.014 54.840 0.061 0.000 0.808 185 L CB 0.377 42.471 42.059 0.059 0.000 1.149 185 L HN -0.141 nan 8.230 nan 0.000 0.442 186 P HA 0.116 nan 4.420 nan 0.000 0.286 186 P C 0.253 177.551 177.300 -0.002 0.000 1.293 186 P CA -0.306 62.801 63.100 0.010 0.000 0.770 186 P CB 0.995 32.698 31.700 0.005 0.000 1.206 187 E N -0.890 119.304 120.200 -0.010 0.000 2.072 187 E HA -0.040 4.310 4.350 -0.000 0.000 0.190 187 E C 0.803 177.384 176.600 -0.031 0.000 0.982 187 E CA 0.757 57.146 56.400 -0.018 0.000 0.803 187 E CB -0.022 29.666 29.700 -0.020 0.000 0.755 187 E HN 0.324 nan 8.360 nan 0.000 0.453 188 S N -0.446 115.226 115.700 -0.046 0.000 2.578 188 S HA 0.282 4.751 4.470 -0.000 0.000 0.283 188 S C 0.354 174.922 174.600 -0.053 0.000 1.195 188 S CA -0.619 57.541 58.200 -0.066 0.000 1.050 188 S CB 0.858 63.990 63.200 -0.114 0.000 1.012 188 S HN 0.179 nan 8.310 nan 0.000 0.511 189 L N 2.310 123.511 121.223 -0.036 0.000 2.769 189 L HA 0.316 4.656 4.340 -0.000 0.000 0.240 189 L C -0.205 176.715 176.870 0.082 0.000 1.163 189 L CA -0.264 54.587 54.840 0.019 0.000 0.962 189 L CB 0.005 42.079 42.059 0.025 0.000 1.258 189 L HN 0.550 nan 8.230 nan 0.000 0.513 190 D N 1.206 121.567 120.400 -0.065 0.000 2.472 190 D HA 0.183 4.823 4.640 -0.000 0.000 0.237 190 D C -0.432 175.808 176.300 -0.100 0.000 1.141 190 D CA 0.865 54.770 54.000 -0.158 0.000 0.875 190 D CB 0.578 41.057 40.800 -0.534 0.000 1.192 190 D HN 0.128 nan 8.370 nan 0.000 0.450 191 Y N -1.388 118.858 120.300 -0.089 0.000 2.725 191 Y HA 0.618 5.167 4.550 -0.000 0.000 0.333 191 Y C -1.656 174.121 175.900 -0.206 0.000 1.242 191 Y CA -1.451 56.541 58.100 -0.179 0.000 1.059 191 Y CB 0.993 39.429 38.460 -0.040 0.000 1.306 191 Y HN 0.233 nan 8.280 nan 0.000 0.454 192 W N 0.753 122.311 121.300 0.429 0.000 2.666 192 W HA 0.632 5.292 4.660 -0.000 0.000 0.334 192 W C -0.857 175.923 176.519 0.436 0.000 1.051 192 W CA -0.783 56.742 57.345 0.300 0.000 1.224 192 W CB 2.398 32.000 29.460 0.236 0.000 1.405 192 W HN 0.701 nan 8.180 nan 0.000 0.513 193 T N 2.924 117.830 114.554 0.587 0.000 2.893 193 T HA 0.690 5.040 4.350 -0.000 0.000 0.293 193 T C -1.699 173.259 174.700 0.430 0.000 1.027 193 T CA -0.210 62.160 62.100 0.449 0.000 0.988 193 T CB 1.273 70.365 68.868 0.374 0.000 1.043 193 T HN 0.304 nan 8.240 nan 0.000 0.461 194 Y N 2.257 122.700 120.300 0.238 0.000 2.565 194 Y HA 0.690 5.240 4.550 -0.000 0.000 0.330 194 Y C -3.245 172.793 175.900 0.230 0.000 1.150 194 Y CA -2.498 55.718 58.100 0.194 0.000 1.055 194 Y CB 0.754 39.312 38.460 0.163 0.000 1.337 194 Y HN 0.373 nan 8.280 nan 0.000 0.457 195 P HA 0.442 nan 4.420 nan 0.000 0.282 195 P C -0.325 177.080 177.300 0.175 0.000 1.274 195 P CA 0.598 63.752 63.100 0.092 0.000 0.770 195 P CB 1.626 33.400 31.700 0.124 0.000 0.867 196 G N 1.911 110.795 108.800 0.139 0.000 3.107 196 G HA2 0.670 4.630 3.960 -0.000 0.000 0.233 196 G HA3 0.670 4.630 3.960 -0.000 0.000 0.233 196 G C -0.834 174.234 174.900 0.281 0.000 1.168 196 G CA -0.290 45.008 45.100 0.328 0.000 0.801 196 G HN 0.639 nan 8.290 nan 0.000 0.605 197 S N -1.678 114.263 115.700 0.402 0.000 2.794 197 S HA 0.714 5.184 4.470 -0.000 0.000 0.299 197 S C -0.648 174.151 174.600 0.331 0.000 1.179 197 S CA -0.755 57.596 58.200 0.252 0.000 0.838 197 S CB 0.741 64.036 63.200 0.157 0.000 1.206 197 S HN 0.593 nan 8.310 nan 0.000 0.523 198 L N 1.346 122.660 121.223 0.152 0.000 2.452 198 L HA 0.326 4.666 4.340 -0.000 0.000 0.267 198 L C 1.594 178.558 176.870 0.157 0.000 1.188 198 L CA -0.016 54.906 54.840 0.135 0.000 0.821 198 L CB 0.696 42.749 42.059 -0.010 0.000 1.102 198 L HN 1.066 nan 8.230 nan 0.000 0.470 199 T N -3.808 110.866 114.554 0.200 0.000 3.122 199 T HA 0.102 4.451 4.350 -0.000 0.000 0.250 199 T C 0.431 175.200 174.700 0.114 0.000 1.067 199 T CA 0.093 62.303 62.100 0.184 0.000 0.966 199 T CB -0.361 68.624 68.868 0.194 0.000 1.002 199 T HN 0.740 nan 8.240 nan 0.000 0.542 200 T N -1.268 113.179 114.554 -0.178 0.000 2.903 200 T HA 0.626 4.976 4.350 -0.000 0.000 0.299 200 T C -3.448 170.600 174.700 -1.087 0.000 1.093 200 T CA -2.374 59.251 62.100 -0.792 0.000 1.002 200 T CB 1.822 70.332 68.868 -0.597 0.000 1.127 200 T HN -0.255 nan 8.240 nan 0.000 0.488 201 P HA 0.112 nan 4.420 nan 0.000 0.266 201 P C -1.629 175.029 177.300 -1.071 0.000 1.186 201 P CA -0.969 61.057 63.100 -1.791 0.000 0.767 201 P CB 0.038 30.149 31.700 -2.648 0.000 0.820 202 P HA -0.008 nan 4.420 nan 0.000 0.239 202 P C 0.312 177.323 177.300 -0.481 0.000 1.184 202 P CA 0.468 63.139 63.100 -0.715 0.000 0.760 202 P CB -0.109 31.432 31.700 -0.265 0.000 0.884 203 L N -2.886 118.086 121.223 -0.419 0.000 3.843 203 L HA -0.203 4.136 4.340 -0.000 0.000 0.411 203 L C 0.199 177.020 176.870 -0.083 0.000 1.205 203 L CA -0.005 54.715 54.840 -0.201 0.000 0.945 203 L CB -2.431 39.533 42.059 -0.159 0.000 1.929 203 L HN 0.054 nan 8.230 nan 0.000 0.934 204 L N 0.649 121.817 121.223 -0.092 0.000 2.453 204 L HA 0.056 4.396 4.340 -0.000 0.000 0.272 204 L C 1.207 178.070 176.870 -0.012 0.000 1.182 204 L CA 0.300 55.109 54.840 -0.053 0.000 0.858 204 L CB 0.225 42.232 42.059 -0.086 0.000 1.120 204 L HN 0.146 nan 8.230 nan 0.000 0.474 205 E N 2.751 122.956 120.200 0.009 0.000 1.979 205 E HA 0.078 4.427 4.350 -0.000 0.000 0.285 205 E C 0.149 176.757 176.600 0.013 0.000 1.188 205 E CA -0.238 56.185 56.400 0.039 0.000 1.214 205 E CB 0.040 29.773 29.700 0.054 0.000 1.210 205 E HN 0.722 nan 8.360 nan 0.000 0.477 206 C N -1.099 118.196 119.300 -0.008 0.000 3.240 206 C HA 0.413 4.872 4.460 -0.000 0.000 0.271 206 C C 0.360 175.334 174.990 -0.026 0.000 1.534 206 C CA -0.685 58.316 59.018 -0.027 0.000 1.796 206 C CB -1.034 26.660 27.740 -0.077 0.000 2.892 206 C HN 0.175 nan 8.230 nan 0.000 0.566 207 V N 1.637 121.520 119.914 -0.052 0.000 2.513 207 V HA 0.511 4.631 4.120 -0.000 0.000 0.299 207 V C 0.064 176.030 176.094 -0.213 0.000 1.035 207 V CA 0.292 62.480 62.300 -0.187 0.000 0.889 207 V CB 1.836 33.424 31.823 -0.391 0.000 0.988 207 V HN 0.423 nan 8.190 nan 0.000 0.440 208 T N 4.277 118.662 114.554 -0.282 0.000 2.781 208 T HA 0.319 4.668 4.350 -0.000 0.000 0.305 208 T C -0.581 173.896 174.700 -0.372 0.000 1.001 208 T CA -0.078 61.874 62.100 -0.246 0.000 0.950 208 T CB 0.081 68.812 68.868 -0.229 0.000 0.955 208 T HN 0.562 nan 8.240 nan 0.000 0.471 209 W N 3.713 124.791 121.300 -0.371 0.000 2.272 209 W HA 0.539 5.198 4.660 -0.001 0.000 0.318 209 W C 0.084 176.472 176.519 -0.219 0.000 1.255 209 W CA -0.701 56.424 57.345 -0.367 0.000 1.200 209 W CB 0.519 29.566 29.460 -0.689 0.000 1.170 209 W HN 0.460 nan 8.180 nan 0.000 0.549 210 I N 4.839 125.461 120.570 0.086 0.000 2.521 210 I HA 0.156 4.325 4.170 -0.000 0.000 0.277 210 I C -0.812 175.381 176.117 0.126 0.000 1.054 210 I CA -0.759 60.535 61.300 -0.010 0.000 1.117 210 I CB 0.698 38.495 38.000 -0.337 0.000 1.217 210 I HN -0.078 nan 8.210 nan 0.000 0.469 211 V N 6.739 126.805 119.914 0.254 0.000 2.383 211 V HA 0.341 4.460 4.120 -0.000 0.000 0.275 211 V C 0.400 176.633 176.094 0.232 0.000 1.036 211 V CA -0.544 61.867 62.300 0.186 0.000 0.889 211 V CB 1.512 33.427 31.823 0.154 0.000 0.985 211 V HN 0.483 nan 8.190 nan 0.000 0.459 212 L N 4.764 126.035 121.223 0.079 0.000 2.367 212 L HA 0.258 4.597 4.340 -0.000 0.000 0.275 212 L C 1.663 178.571 176.870 0.063 0.000 1.129 212 L CA -0.009 54.862 54.840 0.052 0.000 0.839 212 L CB 0.588 42.654 42.059 0.011 0.000 1.133 212 L HN 0.713 nan 8.230 nan 0.000 0.453 213 K N 2.849 123.172 120.400 -0.127 0.000 2.057 213 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 213 K C 0.745 177.387 176.600 0.070 0.000 1.050 213 K CA 1.038 57.232 56.287 -0.155 0.000 0.935 213 K CB 0.199 32.325 32.500 -0.622 0.000 0.715 213 K HN 0.629 nan 8.250 nan 0.000 0.439 214 E N 2.114 122.302 120.200 -0.021 0.000 2.180 214 E HA 0.144 4.494 4.350 -0.000 0.000 0.283 214 E C -2.413 174.217 176.600 0.050 0.000 1.061 214 E CA -2.672 53.737 56.400 0.014 0.000 0.861 214 E CB 0.985 30.662 29.700 -0.039 0.000 1.056 214 E HN 0.120 nan 8.360 nan 0.000 0.407 215 P HA 0.182 nan 4.420 nan 0.000 0.276 215 P C -0.384 176.952 177.300 0.059 0.000 1.244 215 P CA -0.270 62.861 63.100 0.051 0.000 0.801 215 P CB 0.613 32.318 31.700 0.008 0.000 1.006 216 I N -2.339 118.267 120.570 0.060 0.000 2.793 216 I HA 0.611 4.780 4.170 -0.000 0.000 0.313 216 I C -0.121 176.036 176.117 0.067 0.000 0.998 216 I CA -0.634 60.699 61.300 0.055 0.000 1.140 216 I CB 1.510 39.539 38.000 0.048 0.000 1.327 216 I HN 0.046 nan 8.210 nan 0.000 0.491 217 S N 2.186 117.921 115.700 0.057 0.000 2.565 217 S HA 0.775 5.245 4.470 -0.000 0.000 0.290 217 S C -0.471 174.162 174.600 0.054 0.000 1.150 217 S CA -0.596 57.640 58.200 0.059 0.000 1.058 217 S CB 1.762 64.992 63.200 0.049 0.000 1.032 217 S HN 0.693 nan 8.310 nan 0.000 0.510 218 V N 0.233 120.182 119.914 0.058 0.000 3.012 218 V HA 0.815 4.935 4.120 -0.000 0.000 0.307 218 V C -0.076 176.052 176.094 0.056 0.000 1.166 218 V CA -1.137 61.198 62.300 0.060 0.000 0.974 218 V CB 1.401 33.264 31.823 0.067 0.000 1.040 218 V HN 0.868 nan 8.190 nan 0.000 0.428 219 S N 1.673 117.405 115.700 0.053 0.000 2.614 219 S HA 0.306 4.776 4.470 -0.000 0.000 0.265 219 S C 1.333 175.962 174.600 0.047 0.000 1.303 219 S CA 0.530 58.756 58.200 0.044 0.000 1.000 219 S CB 1.316 64.537 63.200 0.034 0.000 0.935 219 S HN 1.384 nan 8.310 nan 0.000 0.551 220 S N 0.847 116.570 115.700 0.037 0.000 2.370 220 S HA -0.152 4.318 4.470 -0.000 0.000 0.226 220 S C 1.620 176.242 174.600 0.035 0.000 1.033 220 S CA 1.850 60.072 58.200 0.036 0.000 1.011 220 S CB -0.867 62.349 63.200 0.026 0.000 0.852 220 S HN 0.826 nan 8.310 nan 0.000 0.457 221 E N 1.042 121.258 120.200 0.026 0.000 2.110 221 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 221 E C 2.290 178.900 176.600 0.016 0.000 0.988 221 E CA 1.125 57.534 56.400 0.015 0.000 0.804 221 E CB -0.228 29.476 29.700 0.006 0.000 0.745 221 E HN 0.602 nan 8.360 nan 0.000 0.458 222 Q N 0.116 119.940 119.800 0.040 0.000 2.079 222 Q HA -0.086 4.253 4.340 -0.000 0.000 0.200 222 Q C 2.301 178.395 176.000 0.156 0.000 0.974 222 Q CA 1.226 57.072 55.803 0.071 0.000 0.840 222 Q CB -0.026 28.776 28.738 0.107 0.000 0.898 222 Q HN 0.167 nan 8.270 nan 0.000 0.430 223 V N 0.854 120.853 119.914 0.141 0.000 2.295 223 V HA -0.246 3.873 4.120 -0.000 0.000 0.246 223 V C 2.116 178.286 176.094 0.127 0.000 1.049 223 V CA 1.277 63.672 62.300 0.158 0.000 1.024 223 V CB -0.393 31.485 31.823 0.092 0.000 0.648 223 V HN 0.293 nan 8.190 nan 0.000 0.447 224 L N -0.347 120.916 121.223 0.066 0.000 2.079 224 L HA -0.194 4.145 4.340 -0.000 0.000 0.210 224 L C 2.312 179.184 176.870 0.003 0.000 1.081 224 L CA 1.857 56.716 54.840 0.033 0.000 0.752 224 L CB -0.951 41.117 42.059 0.015 0.000 0.896 224 L HN 0.265 nan 8.230 nan 0.000 0.433 225 K N -1.590 118.787 120.400 -0.038 0.000 2.057 225 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 225 K C 1.967 178.453 176.600 -0.190 0.000 1.050 225 K CA 1.231 57.429 56.287 -0.149 0.000 0.935 225 K CB -0.283 32.064 32.500 -0.256 0.000 0.715 225 K HN 0.114 nan 8.250 nan 0.000 0.439 226 F N 0.487 120.372 119.950 -0.108 0.000 2.293 226 F HA -0.065 4.462 4.527 -0.000 0.000 0.300 226 F C 1.926 177.667 175.800 -0.099 0.000 1.086 226 F CA 0.906 58.823 58.000 -0.139 0.000 1.375 226 F CB 0.134 39.038 39.000 -0.161 0.000 1.045 226 F HN -0.092 nan 8.300 nan 0.000 0.516 227 R N 0.044 120.604 120.500 0.099 0.000 2.307 227 R HA -0.030 4.310 4.340 -0.000 0.000 0.199 227 R C 1.527 177.823 176.300 -0.006 0.000 1.000 227 R CA 0.503 56.627 56.100 0.040 0.000 1.023 227 R CB -0.072 30.257 30.300 0.047 0.000 0.908 227 R HN 0.216 nan 8.270 nan 0.000 0.473 228 K N 0.354 120.740 120.400 -0.024 0.000 2.404 228 K HA 0.128 4.447 4.320 -0.000 0.000 0.194 228 K C 0.381 176.948 176.600 -0.055 0.000 1.023 228 K CA 0.056 56.319 56.287 -0.040 0.000 1.094 228 K CB 0.296 32.766 32.500 -0.051 0.000 0.841 228 K HN 0.098 nan 8.250 nan 0.000 0.523 229 L N 1.118 122.303 121.223 -0.063 0.000 2.474 229 L HA 0.030 4.369 4.340 -0.000 0.000 0.259 229 L C 0.245 177.052 176.870 -0.105 0.000 1.232 229 L CA 0.131 54.930 54.840 -0.069 0.000 0.821 229 L CB 0.247 42.284 42.059 -0.037 0.000 1.108 229 L HN 0.121 nan 8.230 nan 0.000 0.495 230 N N -0.349 118.299 118.700 -0.086 0.000 2.284 230 N HA 0.240 4.980 4.740 -0.000 0.000 0.300 230 N C -0.004 175.484 175.510 -0.038 0.000 1.047 230 N CA -0.664 52.349 53.050 -0.063 0.000 0.821 230 N CB 1.718 40.200 38.487 -0.009 0.000 1.337 230 N HN 0.370 nan 8.380 nan 0.000 0.482 231 F N 0.919 120.870 119.950 0.002 0.000 2.206 231 F HA -0.053 4.474 4.527 -0.000 0.000 0.298 231 F C 1.760 177.517 175.800 -0.070 0.000 1.090 231 F CA 0.464 58.449 58.000 -0.025 0.000 1.323 231 F CB -0.209 38.799 39.000 0.013 0.000 1.028 231 F HN 0.509 nan 8.300 nan 0.000 0.492 232 N N 0.549 119.343 118.700 0.157 0.000 2.317 232 N HA 0.184 4.924 4.740 -0.000 0.000 0.245 232 N C 0.466 175.981 175.510 0.008 0.000 1.294 232 N CA 0.354 53.437 53.050 0.055 0.000 0.924 232 N CB 0.481 39.000 38.487 0.053 0.000 1.186 232 N HN 0.105 nan 8.380 nan 0.000 0.495 233 G N -1.033 107.759 108.800 -0.013 0.000 2.511 233 G HA2 0.180 4.140 3.960 -0.000 0.000 0.316 233 G HA3 0.180 4.140 3.960 -0.000 0.000 0.316 233 G C -0.552 174.340 174.900 -0.013 0.000 1.210 233 G CA -0.605 44.480 45.100 -0.024 0.000 0.969 233 G HN 0.710 nan 8.290 nan 0.000 0.492 234 E N -0.873 119.317 120.200 -0.016 0.000 2.442 234 E HA 0.294 4.644 4.350 -0.000 0.000 0.262 234 E C 1.504 178.099 176.600 -0.008 0.000 1.004 234 E CA 1.179 57.572 56.400 -0.011 0.000 0.928 234 E CB 0.215 29.907 29.700 -0.013 0.000 0.937 234 E HN 0.963 nan 8.360 nan 0.000 0.446 235 G N 3.298 112.096 108.800 -0.005 0.000 2.302 235 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.263 235 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.263 235 G C 0.103 175.003 174.900 -0.000 0.000 0.995 235 G CA 0.739 45.837 45.100 -0.003 0.000 0.622 235 G HN 0.609 nan 8.290 nan 0.000 0.538 236 E N 1.843 122.043 120.200 0.000 0.000 2.349 236 E HA 0.415 4.764 4.350 -0.000 0.000 0.262 236 E C -2.030 174.577 176.600 0.012 0.000 1.088 236 E CA -1.565 54.837 56.400 0.004 0.000 0.899 236 E CB 0.677 30.378 29.700 0.002 0.000 1.044 236 E HN 0.212 nan 8.360 nan 0.000 0.420 237 P HA -0.064 nan 4.420 nan 0.000 0.268 237 P C -0.635 176.686 177.300 0.035 0.000 1.204 237 P CA 0.252 63.367 63.100 0.023 0.000 0.768 237 P CB 0.433 32.147 31.700 0.024 0.000 0.842 238 E N 2.487 122.709 120.200 0.036 0.000 2.417 238 E HA -0.015 4.335 4.350 -0.000 0.000 0.261 238 E C -0.651 175.993 176.600 0.073 0.000 1.000 238 E CA 0.162 56.590 56.400 0.046 0.000 0.919 238 E CB 0.139 29.859 29.700 0.033 0.000 0.955 238 E HN 0.338 nan 8.360 nan 0.000 0.455 239 E N 4.889 125.153 120.200 0.107 0.000 2.402 239 E HA 0.204 4.553 4.350 -0.000 0.000 0.244 239 E C -0.710 175.999 176.600 0.181 0.000 0.945 239 E CA -0.422 56.087 56.400 0.182 0.000 0.774 239 E CB 1.074 30.926 29.700 0.253 0.000 1.296 239 E HN 0.540 nan 8.360 nan 0.000 0.414 240 L N 2.776 124.060 121.223 0.102 0.000 2.525 240 L HA 0.058 4.398 4.340 -0.000 0.000 0.278 240 L C 0.783 177.537 176.870 -0.194 0.000 1.218 240 L CA 0.497 55.329 54.840 -0.013 0.000 0.878 240 L CB 0.211 42.276 42.059 0.011 0.000 1.127 240 L HN 0.549 nan 8.230 nan 0.000 0.492 241 M N 5.747 125.059 119.600 -0.480 0.000 3.237 241 M HA 0.234 4.713 4.480 -0.000 0.000 0.266 241 M C -0.705 175.309 176.300 -0.477 0.000 1.456 241 M CA -0.320 54.329 55.300 -1.086 0.000 1.593 241 M CB -0.276 31.855 32.600 -0.782 0.000 1.129 241 M HN 0.431 nan 8.290 nan 0.000 0.547 242 V N -0.500 119.289 119.914 -0.208 0.000 2.914 242 V HA 0.587 4.706 4.120 -0.000 0.000 0.314 242 V C -0.117 176.089 176.094 0.186 0.000 1.084 242 V CA -0.949 61.377 62.300 0.043 0.000 0.963 242 V CB 1.877 33.754 31.823 0.091 0.000 1.025 242 V HN 0.640 nan 8.190 nan 0.000 0.432 243 D N 2.133 122.693 120.400 0.266 0.000 2.723 243 D HA -0.148 4.491 4.640 -0.000 0.000 0.236 243 D C 0.164 176.392 176.300 -0.121 0.000 1.138 243 D CA 1.359 55.527 54.000 0.279 0.000 0.676 243 D CB -0.913 40.004 40.800 0.194 0.000 1.069 243 D HN 1.056 nan 8.370 nan 0.000 0.430 244 N N 0.548 119.215 118.700 -0.054 0.000 3.209 244 N HA 0.111 4.850 4.740 -0.000 0.000 0.309 244 N C -0.148 175.164 175.510 -0.330 0.000 1.384 244 N CA -0.559 52.042 53.050 -0.748 0.000 1.173 244 N CB -0.442 37.958 38.487 -0.145 0.000 1.460 244 N HN 0.412 nan 8.380 nan 0.000 0.534 245 W N -0.598 120.607 121.300 -0.158 0.000 2.844 245 W HA 0.536 5.196 4.660 -0.001 0.000 0.340 245 W C -0.586 176.105 176.519 0.288 0.000 1.093 245 W CA -1.024 56.409 57.345 0.146 0.000 1.212 245 W CB 0.844 30.365 29.460 0.103 0.000 1.422 245 W HN -0.125 nan 8.180 nan 0.000 0.515 246 R N 3.027 123.796 120.500 0.448 0.000 2.349 246 R HA 0.436 4.775 4.340 -0.000 0.000 0.299 246 R C -2.247 174.227 176.300 0.290 0.000 1.027 246 R CA -1.474 54.769 56.100 0.237 0.000 0.958 246 R CB 1.375 31.811 30.300 0.227 0.000 1.047 246 R HN 0.106 nan 8.270 nan 0.000 0.468 247 P HA 0.086 nan 4.420 nan 0.000 0.274 247 P C -1.129 176.227 177.300 0.094 0.000 1.246 247 P CA -0.372 62.886 63.100 0.263 0.000 0.795 247 P CB 0.643 32.438 31.700 0.159 0.000 1.006 248 A N 2.017 124.875 122.820 0.064 0.000 2.567 248 A HA 0.057 4.377 4.320 -0.000 0.000 0.240 248 A C 0.351 177.917 177.584 -0.030 0.000 1.053 248 A CA 0.356 52.382 52.037 -0.018 0.000 0.755 248 A CB -0.602 18.381 19.000 -0.028 0.000 0.978 248 A HN 0.388 nan 8.150 nan 0.000 0.507 249 Q N 1.454 121.225 119.800 -0.048 0.000 2.204 249 Q HA 0.435 4.775 4.340 -0.000 0.000 0.254 249 Q C -2.462 173.514 176.000 -0.040 0.000 0.981 249 Q CA -2.161 53.622 55.803 -0.034 0.000 0.897 249 Q CB 0.172 28.905 28.738 -0.008 0.000 1.273 249 Q HN 0.481 nan 8.270 nan 0.000 0.464 250 P HA -0.062 nan 4.420 nan 0.000 0.261 250 P C 0.582 177.866 177.300 -0.028 0.000 1.183 250 P CA 0.022 63.104 63.100 -0.029 0.000 0.761 250 P CB 0.376 32.064 31.700 -0.020 0.000 0.785 251 L N 4.052 125.248 121.223 -0.047 0.000 2.131 251 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 251 L C 0.820 177.684 176.870 -0.011 0.000 1.092 251 L CA 1.544 56.352 54.840 -0.053 0.000 0.759 251 L CB -0.755 41.257 42.059 -0.077 0.000 0.903 251 L HN 0.351 nan 8.230 nan 0.000 0.435 252 K N 0.916 121.311 120.400 -0.008 0.000 3.071 252 K HA -0.271 4.048 4.320 -0.000 0.000 0.265 252 K C 0.226 176.832 176.600 0.010 0.000 1.060 252 K CA 0.830 57.120 56.287 0.005 0.000 0.767 252 K CB -2.322 30.190 32.500 0.020 0.000 1.241 252 K HN 0.691 nan 8.250 nan 0.000 0.486 253 N N -1.449 117.251 118.700 -0.000 0.000 2.800 253 N HA -0.189 4.551 4.740 -0.000 0.000 0.250 253 N C 0.151 175.670 175.510 0.015 0.000 1.078 253 N CA 1.368 54.420 53.050 0.002 0.000 0.804 253 N CB -0.683 37.807 38.487 0.006 0.000 1.135 253 N HN 0.511 nan 8.380 nan 0.000 0.565 254 R N 0.477 120.992 120.500 0.025 0.000 2.774 254 R HA 0.156 4.496 4.340 -0.000 0.000 0.269 254 R C 0.697 177.023 176.300 0.043 0.000 1.068 254 R CA 0.112 56.247 56.100 0.058 0.000 1.180 254 R CB 0.437 30.801 30.300 0.107 0.000 1.077 254 R HN 0.037 nan 8.270 nan 0.000 0.513 255 Q N 2.447 122.290 119.800 0.071 0.000 2.347 255 Q HA 0.286 4.626 4.340 -0.000 0.000 0.262 255 Q C -0.857 175.204 176.000 0.102 0.000 0.980 255 Q CA -0.359 55.478 55.803 0.058 0.000 0.867 255 Q CB 1.299 30.066 28.738 0.049 0.000 1.242 255 Q HN 0.493 nan 8.270 nan 0.000 0.453 256 I N 4.089 124.700 120.570 0.068 0.000 2.325 256 I HA 0.255 4.425 4.170 -0.000 0.000 0.291 256 I C 0.171 176.366 176.117 0.130 0.000 1.019 256 I CA -0.661 60.711 61.300 0.121 0.000 1.302 256 I CB 0.723 38.727 38.000 0.005 0.000 1.401 256 I HN 0.098 nan 8.210 nan 0.000 0.485 257 K N 5.040 125.553 120.400 0.188 0.000 2.164 257 K HA 0.735 5.054 4.320 -0.000 0.000 0.258 257 K C -0.471 176.225 176.600 0.160 0.000 0.951 257 K CA -0.632 55.730 56.287 0.125 0.000 0.844 257 K CB 2.156 34.703 32.500 0.078 0.000 1.099 257 K HN 0.672 nan 8.250 nan 0.000 0.435 258 A N 0.653 123.485 122.820 0.019 0.000 2.312 258 A HA 0.404 4.724 4.320 -0.000 0.000 0.328 258 A C 0.809 178.210 177.584 -0.306 0.000 1.158 258 A CA -0.319 51.573 52.037 -0.242 0.000 0.821 258 A CB 0.595 19.279 19.000 -0.527 0.000 1.170 258 A HN 0.725 nan 8.150 nan 0.000 0.490 259 S N 0.180 115.577 115.700 -0.504 0.000 2.548 259 S HA 0.309 4.779 4.470 -0.000 0.000 0.215 259 S C 0.125 174.749 174.600 0.038 0.000 0.976 259 S CA 0.055 58.037 58.200 -0.363 0.000 0.908 259 S CB -0.633 61.971 63.200 -0.992 0.000 0.781 259 S HN 0.941 nan 8.310 nan 0.000 0.519 260 F N -0.015 119.879 119.950 -0.093 0.000 2.598 260 F HA 0.811 5.338 4.527 -0.000 0.000 0.327 260 F C -0.093 175.518 175.800 -0.314 0.000 1.057 260 F CA -1.695 56.197 58.000 -0.179 0.000 0.957 260 F CB 0.982 39.859 39.000 -0.206 0.000 1.278 260 F HN -0.320 nan 8.300 nan 0.000 0.484 261 K N 0.000 120.166 120.400 -0.390 0.000 2.780 261 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 261 K CA 0.000 55.982 56.287 -0.508 0.000 0.838 261 K CB 0.000 32.183 32.500 -0.528 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543