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 1caj_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSDHTVDKK 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 0.000 175.412 175.328 0.140 0.000 0.993 3 H CA 0.000 56.059 56.048 0.017 0.000 1.023 3 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 4 H N 1.461 120.269 119.070 -0.437 0.000 2.629 4 H HA 0.142 4.687 4.556 -0.017 0.000 0.357 4 H C -0.057 175.195 175.328 -0.127 0.000 1.121 4 H CA 0.085 55.969 56.048 -0.272 0.000 1.406 4 H CB 0.133 29.695 29.762 -0.333 0.000 1.456 4 H HN 0.478 nan 8.280 nan 0.000 0.579 5 W N 3.116 124.305 121.300 -0.184 0.000 2.170 5 W HA 0.457 5.132 4.660 0.025 0.000 0.342 5 W C -0.414 175.959 176.519 -0.245 0.000 1.294 5 W CA -0.074 57.137 57.345 -0.222 0.000 1.246 5 W CB -0.053 29.035 29.460 -0.620 0.000 1.156 5 W HN 0.639 nan 8.180 nan 0.000 0.572 6 G N 1.771 110.620 108.800 0.080 0.000 2.604 6 G HA2 0.345 4.297 3.960 -0.013 0.000 0.242 6 G HA3 0.345 4.297 3.960 -0.013 0.000 0.242 6 G C -1.641 173.147 174.900 -0.187 0.000 1.208 6 G CA -0.653 44.257 45.100 -0.318 0.000 0.912 6 G HN 0.477 nan 8.290 nan 0.000 0.502 7 Y N 0.762 120.992 120.300 -0.117 0.000 2.588 7 Y HA 0.443 4.978 4.550 -0.026 0.000 0.247 7 Y C 1.666 177.492 175.900 -0.124 0.000 1.157 7 Y CA -0.179 57.877 58.100 -0.075 0.000 1.215 7 Y CB 0.964 39.380 38.460 -0.073 0.000 1.245 7 Y HN 0.641 nan 8.280 nan 0.000 0.534 8 G N 0.170 108.952 108.800 -0.031 0.000 2.621 8 G HA2 0.103 4.056 3.960 -0.013 0.000 0.271 8 G HA3 0.103 4.056 3.960 -0.013 0.000 0.271 8 G C 0.862 175.747 174.900 -0.026 0.000 1.236 8 G CA -0.291 44.802 45.100 -0.012 0.000 0.958 8 G HN 0.084 nan 8.290 nan 0.000 0.512 9 K N -0.882 119.476 120.400 -0.071 0.000 2.103 9 K HA -0.127 4.185 4.320 -0.013 0.000 0.207 9 K C 1.986 178.422 176.600 -0.273 0.000 1.048 9 K CA 1.818 57.988 56.287 -0.195 0.000 0.930 9 K CB -0.367 31.924 32.500 -0.348 0.000 0.716 9 K HN 0.675 nan 8.250 nan 0.000 0.444 10 H N -1.398 117.638 119.070 -0.056 0.000 2.563 10 H HA 0.135 4.681 4.556 -0.015 0.000 0.264 10 H C 0.255 175.303 175.328 -0.466 0.000 0.957 10 H CA 0.852 56.756 56.048 -0.241 0.000 1.173 10 H CB 0.255 29.939 29.762 -0.131 0.000 1.420 10 H HN 0.373 nan 8.280 nan 0.000 0.551 11 N N -0.534 118.104 118.700 -0.102 0.000 2.232 11 N HA 0.091 4.823 4.740 -0.013 0.000 0.240 11 N C 0.589 176.246 175.510 0.246 0.000 1.307 11 N CA 0.161 53.229 53.050 0.030 0.000 0.859 11 N CB -0.114 38.414 38.487 0.068 0.000 1.260 11 N HN 0.134 nan 8.380 nan 0.000 0.501 12 G N 1.390 110.281 108.800 0.152 0.000 2.683 12 G HA2 0.272 4.225 3.960 -0.013 0.000 0.260 12 G HA3 0.272 4.225 3.960 -0.013 0.000 0.260 12 G C -1.441 173.151 174.900 -0.513 0.000 1.238 12 G CA -1.000 44.075 45.100 -0.042 0.000 0.934 12 G HN -0.070 nan 8.290 nan 0.000 0.534 13 P HA -0.155 nan 4.420 nan 0.000 0.218 13 P C 1.581 178.370 177.300 -0.851 0.000 1.152 13 P CA 1.175 63.231 63.100 -1.741 0.000 0.857 13 P CB 0.251 31.259 31.700 -1.153 0.000 0.787 14 E N -1.960 117.964 120.200 -0.459 0.000 2.409 14 E HA -0.152 4.190 4.350 -0.013 0.000 0.198 14 E C 1.617 178.087 176.600 -0.216 0.000 1.024 14 E CA 0.931 57.156 56.400 -0.292 0.000 0.861 14 E CB -0.630 28.894 29.700 -0.293 0.000 0.788 14 E HN 0.534 nan 8.360 nan 0.000 0.521 15 H N -2.172 116.885 119.070 -0.022 0.000 2.654 15 H HA 0.005 4.554 4.556 -0.012 0.000 0.264 15 H C 1.284 176.705 175.328 0.155 0.000 0.954 15 H CA 0.039 56.129 56.048 0.071 0.000 1.199 15 H CB 0.127 29.950 29.762 0.103 0.000 1.446 15 H HN 0.212 nan 8.280 nan 0.000 0.516 16 W N 2.006 123.392 121.300 0.144 0.000 2.331 16 W HA -0.180 4.473 4.660 -0.012 0.000 0.291 16 W C 2.381 178.978 176.519 0.130 0.000 1.214 16 W CA 1.466 58.894 57.345 0.139 0.000 1.228 16 W CB -1.355 28.133 29.460 0.047 0.000 1.135 16 W HN 0.596 nan 8.180 nan 0.000 0.537 17 H N -0.970 118.273 119.070 0.288 0.000 2.489 17 H HA -0.030 4.519 4.556 -0.012 0.000 0.295 17 H C 1.829 177.224 175.328 0.112 0.000 1.082 17 H CA 1.770 57.922 56.048 0.174 0.000 1.295 17 H CB -0.656 29.161 29.762 0.092 0.000 1.380 17 H HN 0.051 nan 8.280 nan 0.000 0.548 18 K N 0.153 120.282 120.400 -0.452 0.000 2.097 18 K HA -0.097 4.215 4.320 -0.013 0.000 0.205 18 K C 1.178 177.674 176.600 -0.174 0.000 1.050 18 K CA 1.443 57.552 56.287 -0.298 0.000 0.938 18 K CB 0.182 32.523 32.500 -0.264 0.000 0.718 18 K HN 0.425 nan 8.250 nan 0.000 0.442 19 D N -0.797 119.480 120.400 -0.205 0.000 2.355 19 D HA 0.033 4.666 4.640 -0.013 0.000 0.206 19 D C -0.330 175.443 176.300 -0.877 0.000 1.010 19 D CA 0.679 54.373 54.000 -0.510 0.000 0.875 19 D CB 0.491 40.947 40.800 -0.572 0.000 0.966 19 D HN 0.028 nan 8.370 nan 0.000 0.512 20 F N 0.255 120.211 119.950 0.009 0.000 2.686 20 F HA 0.303 4.821 4.527 -0.015 0.000 0.365 20 F C -1.860 173.969 175.800 0.048 0.000 1.196 20 F CA -2.085 55.911 58.000 -0.007 0.000 1.198 20 F CB 1.789 40.737 39.000 -0.087 0.000 1.454 20 F HN -0.244 nan 8.300 nan 0.000 0.539 21 P HA -0.192 nan 4.420 nan 0.000 0.218 21 P C 2.032 179.413 177.300 0.136 0.000 1.146 21 P CA 1.262 64.440 63.100 0.130 0.000 0.813 21 P CB 0.441 32.184 31.700 0.072 0.000 0.778 22 I N -0.995 119.656 120.570 0.135 0.000 2.850 22 I HA -0.224 3.938 4.170 -0.013 0.000 0.266 22 I C 1.829 178.017 176.117 0.118 0.000 1.257 22 I CA 0.601 61.966 61.300 0.107 0.000 1.465 22 I CB -0.214 37.839 38.000 0.089 0.000 1.091 22 I HN -0.097 nan 8.210 nan 0.000 0.467 23 A N 0.318 123.239 122.820 0.168 0.000 2.032 23 A HA -0.227 4.086 4.320 -0.013 0.000 0.221 23 A C 2.044 179.695 177.584 0.112 0.000 1.165 23 A CA 1.500 53.643 52.037 0.176 0.000 0.645 23 A CB -0.323 18.840 19.000 0.273 0.000 0.807 23 A HN 0.455 nan 8.150 nan 0.000 0.453 24 K N -0.203 120.251 120.400 0.090 0.000 2.498 24 K HA 0.214 4.526 4.320 -0.013 0.000 0.207 24 K C 0.907 177.531 176.600 0.040 0.000 1.033 24 K CA 0.099 56.409 56.287 0.039 0.000 1.138 24 K CB 0.453 32.961 32.500 0.013 0.000 0.860 24 K HN 0.415 nan 8.250 nan 0.000 0.490 25 G N 0.847 109.681 108.800 0.057 0.000 2.631 25 G HA2 -0.050 3.903 3.960 -0.013 0.000 0.271 25 G HA3 -0.050 3.903 3.960 -0.013 0.000 0.271 25 G C 0.576 175.505 174.900 0.049 0.000 1.302 25 G CA -0.307 44.825 45.100 0.052 0.000 1.002 25 G HN 0.112 nan 8.290 nan 0.000 0.519 26 E N -0.562 119.668 120.200 0.050 0.000 2.385 26 E HA -0.028 4.314 4.350 -0.013 0.000 0.194 26 E C 1.363 178.007 176.600 0.073 0.000 1.013 26 E CA 0.364 56.795 56.400 0.051 0.000 0.866 26 E CB 0.293 30.020 29.700 0.045 0.000 0.832 26 E HN 0.649 nan 8.360 nan 0.000 0.500 27 R N 0.742 121.295 120.500 0.089 0.000 2.881 27 R HA 0.278 4.610 4.340 -0.013 0.000 0.331 27 R C -0.018 176.377 176.300 0.158 0.000 1.207 27 R CA -0.407 55.772 56.100 0.131 0.000 1.265 27 R CB 0.389 30.768 30.300 0.132 0.000 1.351 27 R HN -0.231 nan 8.270 nan 0.000 0.613 28 Q N 0.870 120.751 119.800 0.134 0.000 2.260 28 Q HA 0.388 4.720 4.340 -0.013 0.000 0.242 28 Q C -0.445 175.652 176.000 0.161 0.000 0.932 28 Q CA -0.095 55.789 55.803 0.135 0.000 0.891 28 Q CB 2.093 30.885 28.738 0.090 0.000 1.222 28 Q HN 0.343 nan 8.270 nan 0.000 0.453 29 S N 2.046 117.838 115.700 0.153 0.000 2.599 29 S HA 0.664 5.127 4.470 -0.013 0.000 0.294 29 S C -2.367 172.214 174.600 -0.032 0.000 1.094 29 S CA -1.142 57.100 58.200 0.071 0.000 0.931 29 S CB 2.049 65.304 63.200 0.093 0.000 1.093 29 S HN 0.438 nan 8.310 nan 0.000 0.488 30 P HA 0.477 nan 4.420 nan 0.000 0.279 30 P C -0.873 176.245 177.300 -0.303 0.000 1.282 30 P CA -0.436 62.328 63.100 -0.561 0.000 0.788 30 P CB 0.479 31.682 31.700 -0.829 0.000 1.139 31 V N -4.275 115.452 119.914 -0.311 0.000 3.141 31 V HA 0.573 4.685 4.120 -0.013 0.000 0.312 31 V C -0.783 175.225 176.094 -0.143 0.000 1.157 31 V CA -1.114 61.056 62.300 -0.216 0.000 1.041 31 V CB 1.479 33.085 31.823 -0.362 0.000 1.071 31 V HN 0.407 nan 8.190 nan 0.000 0.441 32 D N 0.875 121.189 120.400 -0.143 0.000 2.312 32 D HA 0.415 5.047 4.640 -0.013 0.000 0.252 32 D C -0.284 175.900 176.300 -0.193 0.000 1.150 32 D CA -0.132 53.792 54.000 -0.126 0.000 0.870 32 D CB 0.801 41.537 40.800 -0.107 0.000 1.153 32 D HN 0.633 nan 8.370 nan 0.000 0.457 33 I N 3.513 123.940 120.570 -0.239 0.000 2.308 33 I HA 0.106 4.269 4.170 -0.013 0.000 0.293 33 I C 0.143 176.045 176.117 -0.358 0.000 1.078 33 I CA -0.460 60.594 61.300 -0.409 0.000 1.292 33 I CB 0.771 38.348 38.000 -0.706 0.000 1.423 33 I HN 0.363 nan 8.210 nan 0.000 0.493 34 D N 5.378 125.619 120.400 -0.266 0.000 2.365 34 D HA 0.029 4.661 4.640 -0.013 0.000 0.237 34 D C 1.423 177.609 176.300 -0.189 0.000 1.190 34 D CA -0.253 53.647 54.000 -0.166 0.000 0.867 34 D CB 1.244 41.991 40.800 -0.088 0.000 1.050 34 D HN 0.656 nan 8.370 nan 0.000 0.491 35 T N 1.095 115.508 114.554 -0.236 0.000 2.962 35 T HA -0.157 4.185 4.350 -0.013 0.000 0.270 35 T C 1.215 175.779 174.700 -0.227 0.000 1.088 35 T CA 0.969 62.948 62.100 -0.202 0.000 1.127 35 T CB -0.230 68.553 68.868 -0.143 0.000 0.883 35 T HN 0.483 nan 8.240 nan 0.000 0.493 36 H N -0.237 118.851 119.070 0.030 0.000 2.539 36 H HA 0.291 4.840 4.556 -0.013 0.000 0.269 36 H C 1.290 176.625 175.328 0.012 0.000 0.980 36 H CA 0.516 56.581 56.048 0.027 0.000 1.152 36 H CB 0.392 30.164 29.762 0.015 0.000 1.407 36 H HN 0.393 nan 8.280 nan 0.000 0.564 37 T N -0.170 114.423 114.554 0.064 0.000 2.959 37 T HA 0.271 4.614 4.350 -0.013 0.000 0.254 37 T C 0.980 175.692 174.700 0.020 0.000 1.003 37 T CA -0.005 62.117 62.100 0.037 0.000 0.950 37 T CB 0.327 69.206 68.868 0.017 0.000 1.090 37 T HN 0.334 nan 8.240 nan 0.000 0.503 38 A N 2.240 125.067 122.820 0.013 0.000 2.488 38 A HA 0.417 4.730 4.320 -0.013 0.000 0.249 38 A C 0.349 177.964 177.584 0.051 0.000 1.083 38 A CA 0.166 52.228 52.037 0.042 0.000 0.768 38 A CB 0.198 19.265 19.000 0.111 0.000 1.017 38 A HN 0.010 nan 8.150 nan 0.000 0.496 39 K N 2.393 122.820 120.400 0.045 0.000 2.234 39 K HA 0.174 4.486 4.320 -0.013 0.000 0.277 39 K C -0.935 175.669 176.600 0.007 0.000 1.038 39 K CA -0.411 55.895 56.287 0.031 0.000 0.888 39 K CB 0.598 33.107 32.500 0.014 0.000 1.091 39 K HN 0.659 nan 8.250 nan 0.000 0.467 40 Y N 3.238 123.473 120.300 -0.108 0.000 2.632 40 Y HA 0.001 4.543 4.550 -0.013 0.000 0.329 40 Y C -0.226 175.614 175.900 -0.100 0.000 1.174 40 Y CA 0.019 58.020 58.100 -0.165 0.000 1.469 40 Y CB 0.421 38.781 38.460 -0.166 0.000 1.242 40 Y HN 0.462 nan 8.280 nan 0.000 0.540 41 D N 8.667 128.624 120.400 -0.739 0.000 2.440 41 D HA 0.311 4.944 4.640 -0.013 0.000 0.252 41 D C -2.414 173.430 176.300 -0.761 0.000 1.180 41 D CA -2.469 51.183 54.000 -0.580 0.000 0.894 41 D CB 1.854 42.500 40.800 -0.257 0.000 1.111 41 D HN 0.324 nan 8.370 nan 0.000 0.544 42 P HA -0.016 nan 4.420 nan 0.000 0.242 42 P C 1.039 178.218 177.300 -0.202 0.000 1.197 42 P CA 0.448 63.266 63.100 -0.469 0.000 0.765 42 P CB 0.207 31.770 31.700 -0.228 0.000 0.936 43 S N -1.431 114.159 115.700 -0.183 0.000 2.558 43 S HA 0.073 4.535 4.470 -0.013 0.000 0.217 43 S C 0.697 175.259 174.600 -0.064 0.000 0.975 43 S CA -0.216 57.928 58.200 -0.092 0.000 0.912 43 S CB -0.895 62.262 63.200 -0.073 0.000 0.776 43 S HN 0.019 nan 8.310 nan 0.000 0.526 44 L N 2.497 123.666 121.223 -0.091 0.000 2.367 44 L HA 0.336 4.668 4.340 -0.013 0.000 0.275 44 L C 0.370 177.253 176.870 0.022 0.000 1.129 44 L CA -0.327 54.507 54.840 -0.010 0.000 0.839 44 L CB 0.854 42.900 42.059 -0.021 0.000 1.133 44 L HN 0.176 nan 8.230 nan 0.000 0.453 45 K N 3.965 124.403 120.400 0.063 0.000 2.090 45 K HA 0.388 4.700 4.320 -0.013 0.000 0.250 45 K C -2.296 174.378 176.600 0.124 0.000 1.004 45 K CA -1.692 54.630 56.287 0.059 0.000 0.919 45 K CB 0.438 32.955 32.500 0.029 0.000 1.045 45 K HN 0.287 nan 8.250 nan 0.000 0.471 46 P HA 0.064 nan 4.420 nan 0.000 0.271 46 P C -0.422 176.909 177.300 0.052 0.000 1.218 46 P CA -0.073 63.090 63.100 0.106 0.000 0.780 46 P CB 0.448 32.174 31.700 0.044 0.000 0.901 47 L N 1.062 122.307 121.223 0.037 0.000 2.452 47 L HA 0.253 4.585 4.340 -0.013 0.000 0.267 47 L C 0.957 177.759 176.870 -0.114 0.000 1.188 47 L CA 0.238 55.008 54.840 -0.115 0.000 0.821 47 L CB 0.477 42.416 42.059 -0.201 0.000 1.102 47 L HN 0.379 nan 8.230 nan 0.000 0.470 48 S N 1.439 117.045 115.700 -0.156 0.000 2.707 48 S HA 0.493 4.955 4.470 -0.013 0.000 0.312 48 S C -0.797 173.671 174.600 -0.219 0.000 1.116 48 S CA -0.615 57.496 58.200 -0.149 0.000 1.078 48 S CB 0.886 64.020 63.200 -0.110 0.000 0.997 48 S HN 0.261 nan 8.310 nan 0.000 0.477 49 V N 5.278 125.032 119.914 -0.266 0.000 2.328 49 V HA 0.466 4.579 4.120 -0.013 0.000 0.278 49 V C -0.217 175.660 176.094 -0.361 0.000 1.021 49 V CA -0.705 61.324 62.300 -0.451 0.000 0.838 49 V CB 1.213 32.683 31.823 -0.587 0.000 0.999 49 V HN 0.899 nan 8.190 nan 0.000 0.447 50 S N 4.947 120.499 115.700 -0.248 0.000 2.516 50 S HA 0.499 4.961 4.470 -0.013 0.000 0.268 50 S C -0.379 174.293 174.600 0.121 0.000 1.251 50 S CA -0.576 57.580 58.200 -0.072 0.000 1.153 50 S CB 0.316 63.503 63.200 -0.022 0.000 1.009 50 S HN 0.579 nan 8.310 nan 0.000 0.479 51 Y N 2.165 122.453 120.300 -0.020 0.000 2.584 51 Y HA 0.152 4.695 4.550 -0.011 0.000 0.254 51 Y C 1.719 177.620 175.900 0.002 0.000 1.177 51 Y CA -1.628 56.463 58.100 -0.014 0.000 1.216 51 Y CB -0.270 38.177 38.460 -0.023 0.000 1.172 51 Y HN 0.694 nan 8.280 nan 0.000 0.529 52 D N -0.660 119.825 120.400 0.142 0.000 2.218 52 D HA -0.167 4.465 4.640 -0.013 0.000 0.204 52 D C 0.733 177.078 176.300 0.075 0.000 0.976 52 D CA 1.072 55.122 54.000 0.084 0.000 0.853 52 D CB 0.136 40.964 40.800 0.045 0.000 0.939 52 D HN 0.300 nan 8.370 nan 0.000 0.481 53 Q N 0.342 120.192 119.800 0.083 0.000 2.204 53 Q HA 0.323 4.656 4.340 -0.013 0.000 0.209 53 Q C 0.290 176.345 176.000 0.092 0.000 0.861 53 Q CA -0.225 55.621 55.803 0.071 0.000 0.971 53 Q CB 1.074 29.847 28.738 0.057 0.000 1.095 53 Q HN 0.295 nan 8.270 nan 0.000 0.486 54 A N 1.380 124.266 122.820 0.111 0.000 2.567 54 A HA 0.157 4.469 4.320 -0.013 0.000 0.240 54 A C 0.096 177.810 177.584 0.216 0.000 1.053 54 A CA 0.636 52.768 52.037 0.159 0.000 0.755 54 A CB 0.154 19.220 19.000 0.110 0.000 0.978 54 A HN 0.079 nan 8.150 nan 0.000 0.507 55 T N 2.876 117.599 114.554 0.282 0.000 2.912 55 T HA 0.444 4.787 4.350 -0.013 0.000 0.326 55 T C 0.227 174.979 174.700 0.087 0.000 1.080 55 T CA -0.091 62.105 62.100 0.160 0.000 1.000 55 T CB 0.484 69.411 68.868 0.098 0.000 1.008 55 T HN 0.895 nan 8.240 nan 0.000 0.473 56 S N 3.199 118.821 115.700 -0.130 0.000 2.584 56 S HA 0.569 5.031 4.470 -0.013 0.000 0.273 56 S C 0.806 175.247 174.600 -0.266 0.000 1.311 56 S CA -0.868 56.975 58.200 -0.594 0.000 1.034 56 S CB 1.100 63.946 63.200 -0.589 0.000 0.939 56 S HN 0.578 nan 8.310 nan 0.000 0.513 57 L N 0.366 121.440 121.223 -0.249 0.000 2.663 57 L HA 0.486 4.818 4.340 -0.013 0.000 0.218 57 L C 1.164 178.003 176.870 -0.053 0.000 1.043 57 L CA 0.060 54.834 54.840 -0.110 0.000 0.876 57 L CB 0.236 42.249 42.059 -0.076 0.000 1.263 57 L HN 0.654 nan 8.230 nan 0.000 0.486 58 R N -0.244 120.220 120.500 -0.060 0.000 2.710 58 R HA 0.553 4.885 4.340 -0.013 0.000 0.270 58 R C -1.932 174.328 176.300 -0.067 0.000 1.021 58 R CA -0.589 55.503 56.100 -0.014 0.000 0.889 58 R CB 2.988 33.257 30.300 -0.051 0.000 1.243 58 R HN -0.040 nan 8.270 nan 0.000 0.464 59 I N 3.121 123.629 120.570 -0.103 0.000 2.569 59 I HA 0.533 4.696 4.170 -0.013 0.000 0.296 59 I C -1.758 174.266 176.117 -0.155 0.000 1.028 59 I CA -1.043 60.110 61.300 -0.245 0.000 1.082 59 I CB 1.755 39.412 38.000 -0.571 0.000 1.264 59 I HN 0.559 nan 8.210 nan 0.000 0.429 60 L N 7.359 128.516 121.223 -0.109 0.000 2.422 60 L HA 0.545 4.877 4.340 -0.013 0.000 0.264 60 L C -1.465 175.382 176.870 -0.037 0.000 0.984 60 L CA -0.341 54.453 54.840 -0.076 0.000 0.819 60 L CB 1.856 43.871 42.059 -0.072 0.000 1.330 60 L HN 0.639 nan 8.230 nan 0.000 0.410 61 N N 2.393 121.067 118.700 -0.044 0.000 2.426 61 N HA 0.212 4.944 4.740 -0.013 0.000 0.257 61 N C -0.247 175.225 175.510 -0.064 0.000 1.002 61 N CA -0.208 52.831 53.050 -0.018 0.000 0.942 61 N CB 0.790 39.264 38.487 -0.022 0.000 1.112 61 N HN 0.782 nan 8.380 nan 0.000 0.499 62 N N 3.003 121.622 118.700 -0.135 0.000 2.230 62 N HA 0.175 4.908 4.740 -0.013 0.000 0.202 62 N C 1.030 176.404 175.510 -0.226 0.000 1.119 62 N CA 0.320 53.241 53.050 -0.215 0.000 0.851 62 N CB 0.174 38.471 38.487 -0.318 0.000 0.990 62 N HN 0.658 nan 8.380 nan 0.000 0.497 63 G N 0.568 109.305 108.800 -0.104 0.000 2.217 63 G HA2 -0.333 3.619 3.960 -0.013 0.000 0.246 63 G HA3 -0.333 3.619 3.960 -0.013 0.000 0.246 63 G C 0.730 175.732 174.900 0.169 0.000 0.990 63 G CA 0.558 45.670 45.100 0.020 0.000 0.627 63 G HN 0.712 nan 8.290 nan 0.000 0.522 64 H N -1.228 117.935 119.070 0.155 0.000 3.400 64 H HA 0.724 5.289 4.556 0.015 0.000 0.251 64 H C 0.886 176.353 175.328 0.232 0.000 1.040 64 H CA 1.020 57.240 56.048 0.288 0.000 1.175 64 H CB 0.368 30.262 29.762 0.219 0.000 1.487 64 H HN 1.415 nan 8.280 nan 0.000 0.505 65 A N 1.150 123.980 122.820 0.017 0.000 2.573 65 A HA 0.494 4.807 4.320 -0.013 0.000 0.310 65 A C -1.963 175.679 177.584 0.096 0.000 1.142 65 A CA -0.650 51.428 52.037 0.068 0.000 0.620 65 A CB 0.455 19.461 19.000 0.010 0.000 1.382 65 A HN 0.225 nan 8.150 nan 0.000 0.545 66 F N 0.091 120.088 119.950 0.078 0.000 2.495 66 F HA 0.757 5.265 4.527 -0.033 0.000 0.327 66 F C -0.511 175.278 175.800 -0.018 0.000 1.103 66 F CA -0.887 57.086 58.000 -0.045 0.000 0.949 66 F CB 1.201 40.120 39.000 -0.134 0.000 1.142 66 F HN 0.488 nan 8.300 nan 0.000 0.457 67 N N 1.948 120.666 118.700 0.030 0.000 2.362 67 N HA 0.596 5.328 4.740 -0.013 0.000 0.298 67 N C -1.610 173.805 175.510 -0.159 0.000 1.048 67 N CA -1.022 51.990 53.050 -0.064 0.000 0.858 67 N CB 2.662 41.115 38.487 -0.056 0.000 1.218 67 N HN 0.425 nan 8.380 nan 0.000 0.488 68 V N 2.116 121.795 119.914 -0.392 0.000 2.370 68 V HA 0.224 4.337 4.120 -0.013 0.000 0.279 68 V C -0.096 175.791 176.094 -0.345 0.000 1.029 68 V CA -0.457 61.529 62.300 -0.525 0.000 0.870 68 V CB 1.091 32.314 31.823 -1.000 0.000 0.984 68 V HN 0.666 nan 8.190 nan 0.000 0.451 69 E N 3.755 123.797 120.200 -0.263 0.000 2.214 69 E HA 0.640 4.982 4.350 -0.013 0.000 0.274 69 E C -1.397 175.029 176.600 -0.291 0.000 0.977 69 E CA -0.408 55.918 56.400 -0.124 0.000 0.827 69 E CB 1.980 31.629 29.700 -0.085 0.000 1.130 69 E HN 0.493 nan 8.360 nan 0.000 0.394 70 F N 0.488 120.426 119.950 -0.021 0.000 2.579 70 F HA 0.191 4.711 4.527 -0.013 0.000 0.324 70 F C 0.193 176.011 175.800 0.029 0.000 1.058 70 F CA -1.028 56.978 58.000 0.010 0.000 0.944 70 F CB 1.329 40.327 39.000 -0.004 0.000 1.245 70 F HN 0.302 nan 8.300 nan 0.000 0.477 71 D N 1.426 121.950 120.400 0.206 0.000 2.339 71 D HA 0.087 4.719 4.640 -0.013 0.000 0.256 71 D C -0.080 176.329 176.300 0.182 0.000 1.214 71 D CA -0.100 53.990 54.000 0.151 0.000 0.877 71 D CB 0.499 41.363 40.800 0.107 0.000 1.111 71 D HN 0.539 nan 8.370 nan 0.000 0.478 72 D N 1.164 121.686 120.400 0.204 0.000 2.559 72 D HA -0.050 4.582 4.640 -0.013 0.000 0.234 72 D C 0.871 177.326 176.300 0.258 0.000 1.226 72 D CA -0.172 53.972 54.000 0.241 0.000 0.830 72 D CB -0.295 40.753 40.800 0.414 0.000 1.028 72 D HN 0.208 nan 8.370 nan 0.000 0.492 73 S N -0.946 114.862 115.700 0.180 0.000 2.489 73 S HA 0.008 4.470 4.470 -0.013 0.000 0.228 73 S C 0.746 175.417 174.600 0.117 0.000 0.995 73 S CA 0.213 58.505 58.200 0.155 0.000 0.934 73 S CB -0.028 63.237 63.200 0.109 0.000 0.771 73 S HN 0.310 nan 8.310 nan 0.000 0.522 74 Q N -0.204 119.649 119.800 0.087 0.000 2.565 74 Q HA 0.345 4.678 4.340 -0.013 0.000 0.294 74 Q C -1.873 174.136 176.000 0.014 0.000 1.005 74 Q CA -0.924 54.907 55.803 0.047 0.000 0.771 74 Q CB 1.135 29.898 28.738 0.043 0.000 1.486 74 Q HN 0.038 nan 8.270 nan 0.000 0.422 75 D N 1.519 121.913 120.400 -0.011 0.000 2.671 75 D HA 0.069 4.701 4.640 -0.013 0.000 0.228 75 D C 0.220 176.521 176.300 0.003 0.000 1.102 75 D CA 0.525 54.506 54.000 -0.032 0.000 1.044 75 D CB 0.323 41.097 40.800 -0.044 0.000 1.113 75 D HN 0.282 nan 8.370 nan 0.000 0.480 76 K N 0.176 120.589 120.400 0.022 0.000 2.141 76 K HA 0.208 4.521 4.320 -0.013 0.000 0.202 76 K C 0.642 177.281 176.600 0.064 0.000 1.045 76 K CA 0.381 56.697 56.287 0.047 0.000 0.971 76 K CB 0.601 33.141 32.500 0.067 0.000 0.795 76 K HN 0.134 nan 8.250 nan 0.000 0.459 77 A N 1.796 124.649 122.820 0.054 0.000 2.363 77 A HA 0.493 4.805 4.320 -0.013 0.000 0.296 77 A C -0.604 177.079 177.584 0.166 0.000 1.237 77 A CA -0.665 51.437 52.037 0.109 0.000 0.773 77 A CB 0.707 19.625 19.000 -0.136 0.000 1.153 77 A HN 0.034 nan 8.150 nan 0.000 0.473 78 V N 0.656 120.699 119.914 0.215 0.000 3.040 78 V HA 0.916 5.028 4.120 -0.013 0.000 0.312 78 V C -1.086 175.050 176.094 0.070 0.000 1.115 78 V CA -1.018 61.368 62.300 0.144 0.000 0.998 78 V CB 1.731 33.569 31.823 0.024 0.000 1.042 78 V HN 0.993 nan 8.190 nan 0.000 0.433 79 L N 3.090 124.292 121.223 -0.034 0.000 2.365 79 L HA 0.897 5.229 4.340 -0.013 0.000 0.273 79 L C -0.333 176.441 176.870 -0.160 0.000 1.000 79 L CA 0.005 54.696 54.840 -0.248 0.000 0.819 79 L CB 1.532 43.201 42.059 -0.650 0.000 1.284 79 L HN 1.101 nan 8.230 nan 0.000 0.418 80 K N 2.941 123.239 120.400 -0.170 0.000 2.507 80 K HA 0.944 5.256 4.320 -0.013 0.000 0.284 80 K C -0.159 176.359 176.600 -0.137 0.000 1.038 80 K CA -0.632 55.592 56.287 -0.106 0.000 0.903 80 K CB 0.981 33.453 32.500 -0.045 0.000 1.531 80 K HN 1.002 nan 8.250 nan 0.000 0.430 81 G N -0.567 108.177 108.800 -0.093 0.000 2.584 81 G HA2 0.184 4.136 3.960 -0.013 0.000 0.229 81 G HA3 0.184 4.136 3.960 -0.013 0.000 0.229 81 G C 0.559 175.391 174.900 -0.115 0.000 1.320 81 G CA 0.290 45.340 45.100 -0.083 0.000 0.891 81 G HN 1.801 nan 8.290 nan 0.000 0.573 82 G N -0.825 107.933 108.800 -0.071 0.000 2.574 82 G HA2 -0.004 3.948 3.960 -0.013 0.000 0.286 82 G HA3 -0.004 3.948 3.960 -0.013 0.000 0.286 82 G C -0.495 174.402 174.900 -0.005 0.000 1.212 82 G CA 1.525 46.587 45.100 -0.063 0.000 0.979 82 G HN 1.577 nan 8.290 nan 0.000 0.557 83 P HA 0.269 nan 4.420 nan 0.000 0.255 83 P C 0.672 177.938 177.300 -0.056 0.000 1.248 83 P CA 0.235 63.330 63.100 -0.008 0.000 0.807 83 P CB 0.006 31.715 31.700 0.015 0.000 1.150 84 L N 0.720 121.875 121.223 -0.114 0.000 2.375 84 L HA 0.319 4.651 4.340 -0.013 0.000 0.271 84 L C 0.197 177.078 176.870 0.018 0.000 1.107 84 L CA -0.399 54.387 54.840 -0.090 0.000 0.806 84 L CB 0.469 42.375 42.059 -0.255 0.000 1.146 84 L HN -0.205 nan 8.230 nan 0.000 0.447 85 D N 2.609 123.068 120.400 0.099 0.000 2.381 85 D HA 0.567 5.200 4.640 -0.013 0.000 0.235 85 D C 0.387 176.759 176.300 0.119 0.000 1.068 85 D CA 0.143 54.191 54.000 0.079 0.000 0.832 85 D CB 1.818 42.648 40.800 0.051 0.000 1.101 85 D HN 0.783 nan 8.370 nan 0.000 0.515 86 G N 1.834 110.671 108.800 0.061 0.000 2.566 86 G HA2 -0.100 3.852 3.960 -0.013 0.000 0.599 86 G HA3 -0.100 3.852 3.960 -0.013 0.000 0.599 86 G C -0.668 174.267 174.900 0.058 0.000 1.292 86 G CA -0.979 44.121 45.100 -0.001 0.000 0.922 86 G HN 0.424 nan 8.290 nan 0.000 0.514 87 T N 0.750 115.263 114.554 -0.068 0.000 2.794 87 T HA 0.628 4.970 4.350 -0.013 0.000 0.280 87 T C -1.064 173.537 174.700 -0.164 0.000 0.987 87 T CA 0.018 62.091 62.100 -0.044 0.000 0.993 87 T CB 1.186 69.992 68.868 -0.104 0.000 0.939 87 T HN 0.494 nan 8.240 nan 0.000 0.449 88 Y N 1.832 122.036 120.300 -0.160 0.000 2.328 88 Y HA 0.462 5.003 4.550 -0.014 0.000 0.336 88 Y C 0.784 176.594 175.900 -0.150 0.000 0.960 88 Y CA -1.102 56.903 58.100 -0.159 0.000 1.134 88 Y CB 1.198 39.592 38.460 -0.111 0.000 1.166 88 Y HN 0.355 nan 8.280 nan 0.000 0.464 89 R N 2.676 123.018 120.500 -0.263 0.000 2.349 89 R HA 0.393 4.725 4.340 -0.013 0.000 0.299 89 R C -0.935 175.282 176.300 -0.138 0.000 1.027 89 R CA -1.153 54.779 56.100 -0.280 0.000 0.958 89 R CB 1.289 31.225 30.300 -0.606 0.000 1.047 89 R HN 0.535 nan 8.270 nan 0.000 0.468 90 L N 4.125 125.307 121.223 -0.067 0.000 2.410 90 L HA 0.091 4.423 4.340 -0.013 0.000 0.273 90 L C 0.578 177.383 176.870 -0.107 0.000 1.144 90 L CA 0.774 55.418 54.840 -0.326 0.000 0.863 90 L CB 0.509 42.229 42.059 -0.566 0.000 1.140 90 L HN 0.800 nan 8.230 nan 0.000 0.463 91 I N 2.593 123.170 120.570 0.013 0.000 3.300 91 I HA 0.170 4.332 4.170 -0.013 0.000 0.279 91 I C -0.173 176.040 176.117 0.161 0.000 1.172 91 I CA 0.105 61.512 61.300 0.178 0.000 1.431 91 I CB 0.284 38.444 38.000 0.267 0.000 1.240 91 I HN 0.893 nan 8.210 nan 0.000 0.453 92 Q N 0.264 120.124 119.800 0.101 0.000 2.633 92 Q HA 0.401 4.733 4.340 -0.013 0.000 0.289 92 Q C -1.220 174.880 176.000 0.166 0.000 0.940 92 Q CA -0.803 55.100 55.803 0.166 0.000 0.785 92 Q CB 1.422 30.205 28.738 0.075 0.000 1.467 92 Q HN 0.168 nan 8.270 nan 0.000 0.401 93 F N -1.118 118.916 119.950 0.140 0.000 2.588 93 F HA 0.921 5.444 4.527 -0.007 0.000 0.314 93 F C -0.871 174.897 175.800 -0.053 0.000 1.069 93 F CA -0.590 57.385 58.000 -0.042 0.000 0.931 93 F CB 1.955 40.897 39.000 -0.097 0.000 1.260 93 F HN 0.869 nan 8.300 nan 0.000 0.465 94 H N -0.394 118.733 119.070 0.095 0.000 2.960 94 H HA 0.618 5.169 4.556 -0.008 0.000 0.323 94 H C -2.256 172.923 175.328 -0.248 0.000 1.326 94 H CA -1.088 54.882 56.048 -0.129 0.000 1.124 94 H CB 1.674 31.384 29.762 -0.087 0.000 1.853 94 H HN 0.641 nan 8.280 nan 0.000 0.536 95 F N -0.199 119.668 119.950 -0.139 0.000 2.598 95 F HA 0.482 4.998 4.527 -0.020 0.000 0.327 95 F C 0.244 176.035 175.800 -0.015 0.000 1.057 95 F CA -0.695 57.316 58.000 0.020 0.000 0.957 95 F CB 1.680 40.757 39.000 0.128 0.000 1.278 95 F HN 0.406 nan 8.300 nan 0.000 0.484 96 H N 0.075 119.474 119.070 0.549 0.000 2.589 96 H HA 0.359 4.911 4.556 -0.007 0.000 0.351 96 H C -1.416 174.250 175.328 0.564 0.000 1.074 96 H CA -0.843 55.417 56.048 0.353 0.000 1.203 96 H CB 2.028 31.952 29.762 0.269 0.000 1.558 96 H HN 0.819 nan 8.280 nan 0.000 0.522 97 W N 1.772 123.301 121.300 0.381 0.000 3.018 97 W HA 0.687 5.328 4.660 -0.032 0.000 0.352 97 W C -0.884 175.856 176.519 0.367 0.000 1.230 97 W CA -1.286 56.270 57.345 0.353 0.000 1.162 97 W CB 0.505 30.204 29.460 0.399 0.000 1.483 97 W HN 0.683 nan 8.180 nan 0.000 0.584 98 G N -0.333 108.785 108.800 0.529 0.000 2.932 98 G HA2 0.439 4.391 3.960 -0.013 0.000 0.283 98 G HA3 0.439 4.391 3.960 -0.013 0.000 0.283 98 G C 0.136 175.270 174.900 0.389 0.000 1.336 98 G CA -0.428 44.919 45.100 0.412 0.000 1.056 98 G HN 0.936 nan 8.290 nan 0.000 0.522 99 S N -1.515 114.364 115.700 0.299 0.000 2.501 99 S HA 0.285 4.748 4.470 -0.013 0.000 0.220 99 S C 0.621 175.328 174.600 0.179 0.000 0.997 99 S CA 0.157 58.494 58.200 0.229 0.000 0.919 99 S CB -0.296 63.016 63.200 0.187 0.000 0.778 99 S HN 0.309 nan 8.310 nan 0.000 0.523 100 L N 0.800 122.123 121.223 0.168 0.000 2.376 100 L HA 0.498 4.830 4.340 -0.013 0.000 0.258 100 L C -0.117 176.811 176.870 0.096 0.000 1.013 100 L CA -0.892 54.015 54.840 0.112 0.000 0.822 100 L CB 1.510 43.623 42.059 0.089 0.000 1.388 100 L HN -0.209 nan 8.230 nan 0.000 0.413 101 D N 1.270 121.707 120.400 0.062 0.000 2.309 101 D HA -0.090 4.542 4.640 -0.013 0.000 0.212 101 D C 1.707 178.018 176.300 0.018 0.000 0.968 101 D CA 1.303 55.330 54.000 0.045 0.000 0.882 101 D CB 0.082 40.897 40.800 0.024 0.000 0.918 101 D HN 0.836 nan 8.370 nan 0.000 0.503 102 G N -0.055 108.747 108.800 0.004 0.000 2.920 102 G HA2 -0.022 3.931 3.960 -0.013 0.000 0.208 102 G HA3 -0.022 3.931 3.960 -0.013 0.000 0.208 102 G C 0.524 175.376 174.900 -0.080 0.000 1.159 102 G CA 0.031 45.105 45.100 -0.042 0.000 0.784 102 G HN 0.381 nan 8.290 nan 0.000 0.535 103 Q N -3.502 116.261 119.800 -0.062 0.000 2.590 103 Q HA 0.608 4.940 4.340 -0.013 0.000 0.295 103 Q C 0.094 175.986 176.000 -0.179 0.000 0.973 103 Q CA -0.497 55.181 55.803 -0.208 0.000 0.768 103 Q CB 1.452 30.090 28.738 -0.168 0.000 1.479 103 Q HN 0.357 nan 8.270 nan 0.000 0.419 104 G N 0.516 109.003 108.800 -0.522 0.000 3.505 104 G HA2 -0.155 3.797 3.960 -0.013 0.000 0.210 104 G HA3 -0.155 3.797 3.960 -0.013 0.000 0.210 104 G C 0.060 174.903 174.900 -0.095 0.000 1.047 104 G CA 0.069 45.063 45.100 -0.177 0.000 0.884 104 G HN 1.156 nan 8.290 nan 0.000 0.434 105 S N 0.869 116.530 115.700 -0.065 0.000 2.593 105 S HA 0.488 4.950 4.470 -0.013 0.000 0.269 105 S C 0.651 175.290 174.600 0.065 0.000 1.334 105 S CA 0.702 59.008 58.200 0.177 0.000 1.015 105 S CB 1.931 65.374 63.200 0.405 0.000 0.912 105 S HN 0.075 nan 8.310 nan 0.000 0.541 106 D N 0.822 121.328 120.400 0.177 0.000 2.107 106 D HA 0.085 4.717 4.640 -0.013 0.000 0.204 106 D C 0.319 176.601 176.300 -0.031 0.000 0.978 106 D CA 1.226 55.264 54.000 0.063 0.000 0.852 106 D CB -0.549 40.221 40.800 -0.050 0.000 1.008 106 D HN 0.770 nan 8.370 nan 0.000 0.458 107 H N -0.987 118.182 119.070 0.164 0.000 2.679 107 H HA 0.378 4.926 4.556 -0.013 0.000 0.369 107 H C 0.334 175.806 175.328 0.241 0.000 1.178 107 H CA 0.228 56.384 56.048 0.180 0.000 1.419 107 H CB 0.795 30.697 29.762 0.234 0.000 1.458 107 H HN -0.021 nan 8.280 nan 0.000 0.605 108 T N -1.363 113.308 114.554 0.195 0.000 2.906 108 T HA 0.611 4.953 4.350 -0.013 0.000 0.295 108 T C -0.995 173.669 174.700 -0.060 0.000 1.061 108 T CA -1.009 61.097 62.100 0.010 0.000 1.000 108 T CB 1.137 69.962 68.868 -0.072 0.000 1.103 108 T HN 0.288 nan 8.240 nan 0.000 0.486 109 V N 2.493 122.318 119.914 -0.148 0.000 2.378 109 V HA 0.378 4.490 4.120 -0.013 0.000 0.288 109 V C -0.409 175.592 176.094 -0.155 0.000 1.016 109 V CA -0.610 61.577 62.300 -0.189 0.000 0.840 109 V CB 0.915 32.657 31.823 -0.135 0.000 0.994 109 V HN 1.123 nan 8.190 nan 0.000 0.431 110 D N 4.523 124.830 120.400 -0.154 0.000 2.708 110 D HA -0.186 4.447 4.640 -0.013 0.000 0.236 110 D C 1.055 177.301 176.300 -0.090 0.000 1.146 110 D CA 1.022 54.966 54.000 -0.093 0.000 0.662 110 D CB -0.483 40.283 40.800 -0.057 0.000 1.059 110 D HN 0.856 nan 8.370 nan 0.000 0.428 111 K N -2.832 117.506 120.400 -0.104 0.000 3.529 111 K HA -0.259 4.053 4.320 -0.013 0.000 0.313 111 K C 0.549 177.068 176.600 -0.136 0.000 1.316 111 K CA 1.161 57.387 56.287 -0.102 0.000 0.988 111 K CB -1.212 31.243 32.500 -0.075 0.000 1.252 111 K HN 0.512 nan 8.250 nan 0.000 0.438 112 K N 2.349 122.642 120.400 -0.178 0.000 2.276 112 K HA 0.154 4.466 4.320 -0.013 0.000 0.283 112 K C -0.287 176.115 176.600 -0.330 0.000 1.044 112 K CA 0.016 56.139 56.287 -0.272 0.000 0.944 112 K CB 0.582 32.874 32.500 -0.347 0.000 1.012 112 K HN -0.003 nan 8.250 nan 0.000 0.472 113 K N 3.149 123.350 120.400 -0.330 0.000 2.130 113 K HA 0.216 4.528 4.320 -0.013 0.000 0.268 113 K C -0.861 175.517 176.600 -0.370 0.000 0.983 113 K CA -0.604 55.508 56.287 -0.291 0.000 0.893 113 K CB 0.938 33.266 32.500 -0.287 0.000 1.066 113 K HN 0.382 nan 8.250 nan 0.000 0.450 114 Y N -0.299 119.910 120.300 -0.152 0.000 2.519 114 Y HA 0.233 4.774 4.550 -0.014 0.000 0.324 114 Y C 1.249 177.155 175.900 0.009 0.000 1.214 114 Y CA -0.256 57.811 58.100 -0.055 0.000 1.260 114 Y CB 1.412 39.888 38.460 0.026 0.000 1.311 114 Y HN 0.744 nan 8.280 nan 0.000 0.505 115 A N 1.002 123.967 122.820 0.242 0.000 1.969 115 A HA 0.356 4.669 4.320 -0.013 0.000 0.218 115 A C 0.787 178.532 177.584 0.268 0.000 1.169 115 A CA 1.667 53.812 52.037 0.181 0.000 0.635 115 A CB -0.504 18.578 19.000 0.136 0.000 0.810 115 A HN 0.729 nan 8.150 nan 0.000 0.445 116 A N -1.706 121.322 122.820 0.348 0.000 2.581 116 A HA 0.687 4.999 4.320 -0.013 0.000 0.290 116 A C -1.008 176.852 177.584 0.461 0.000 1.119 116 A CA -0.268 52.043 52.037 0.456 0.000 0.670 116 A CB 0.868 20.178 19.000 0.516 0.000 1.280 116 A HN 0.210 nan 8.150 nan 0.000 0.425 117 E N 0.083 120.565 120.200 0.469 0.000 2.287 117 E HA 0.471 4.813 4.350 -0.013 0.000 0.274 117 E C -1.955 174.750 176.600 0.175 0.000 0.896 117 E CA -0.629 55.952 56.400 0.301 0.000 0.788 117 E CB 1.632 31.483 29.700 0.252 0.000 1.244 117 E HN 0.717 nan 8.360 nan 0.000 0.408 118 L N 4.765 126.012 121.223 0.040 0.000 2.305 118 L HA 0.378 4.711 4.340 -0.013 0.000 0.281 118 L C -1.334 175.454 176.870 -0.135 0.000 1.085 118 L CA 0.079 54.732 54.840 -0.311 0.000 0.813 118 L CB 0.730 42.563 42.059 -0.377 0.000 1.157 118 L HN 0.613 nan 8.230 nan 0.000 0.436 119 H N 5.655 124.566 119.070 -0.266 0.000 2.638 119 H HA 0.433 4.981 4.556 -0.013 0.000 0.317 119 H C -0.956 174.253 175.328 -0.198 0.000 1.006 119 H CA -0.882 55.067 56.048 -0.164 0.000 1.222 119 H CB 1.141 30.865 29.762 -0.062 0.000 1.419 119 H HN 0.503 nan 8.280 nan 0.000 0.489 120 L N 4.634 125.893 121.223 0.060 0.000 2.255 120 L HA 0.242 4.574 4.340 -0.013 0.000 0.289 120 L C -0.350 176.523 176.870 0.006 0.000 1.046 120 L CA -0.699 54.161 54.840 0.035 0.000 0.816 120 L CB 0.902 43.019 42.059 0.096 0.000 1.197 120 L HN 0.363 nan 8.230 nan 0.000 0.427 121 V N 2.919 122.805 119.914 -0.047 0.000 2.407 121 V HA 0.327 4.439 4.120 -0.013 0.000 0.278 121 V C -0.385 175.681 176.094 -0.046 0.000 1.037 121 V CA -0.611 61.721 62.300 0.054 0.000 0.900 121 V CB 0.721 32.670 31.823 0.211 0.000 0.983 121 V HN 0.620 nan 8.190 nan 0.000 0.459 122 H N 3.468 122.638 119.070 0.167 0.000 2.690 122 H HA 0.655 5.205 4.556 -0.011 0.000 0.368 122 H C -0.684 174.882 175.328 0.398 0.000 1.150 122 H CA -0.788 55.387 56.048 0.211 0.000 1.174 122 H CB 1.537 31.372 29.762 0.121 0.000 1.684 122 H HN 0.789 nan 8.280 nan 0.000 0.538 123 W N 1.208 122.741 121.300 0.387 0.000 2.736 123 W HA 0.424 5.076 4.660 -0.014 0.000 0.335 123 W C -0.765 175.765 176.519 0.018 0.000 1.059 123 W CA -0.916 56.578 57.345 0.249 0.000 1.226 123 W CB 1.017 30.622 29.460 0.242 0.000 1.416 123 W HN 0.461 nan 8.180 nan 0.000 0.505 124 N N 3.210 121.941 118.700 0.051 0.000 2.438 124 N HA 0.007 4.740 4.740 -0.013 0.000 0.267 124 N C 0.647 176.092 175.510 -0.108 0.000 1.222 124 N CA 0.531 53.266 53.050 -0.525 0.000 0.930 124 N CB 0.852 39.012 38.487 -0.546 0.000 1.083 124 N HN 0.544 nan 8.380 nan 0.000 0.476 128 Y N 1.940 122.289 120.300 0.083 0.000 2.490 128 Y HA 0.336 4.878 4.550 -0.013 0.000 0.281 128 Y C 1.866 177.809 175.900 0.072 0.000 1.174 128 Y CA 0.736 58.871 58.100 0.058 0.000 1.295 128 Y CB 0.640 39.108 38.460 0.013 0.000 1.062 128 Y HN 0.488 nan 8.280 nan 0.000 0.522 129 G N 0.641 109.606 108.800 0.275 0.000 2.480 129 G HA2 -0.380 3.572 3.960 -0.013 0.000 0.246 129 G HA3 -0.380 3.572 3.960 -0.013 0.000 0.246 129 G C -0.035 174.903 174.900 0.064 0.000 1.073 129 G CA 0.959 46.194 45.100 0.225 0.000 0.643 129 G HN 0.547 nan 8.290 nan 0.000 0.525 130 D N -2.379 117.857 120.400 -0.272 0.000 2.599 130 D HA 0.549 5.181 4.640 -0.013 0.000 0.252 130 D C 0.558 176.282 176.300 -0.959 0.000 1.232 130 D CA -0.315 53.215 54.000 -0.782 0.000 0.819 130 D CB -0.035 40.572 40.800 -0.323 0.000 1.401 130 D HN 0.204 nan 8.370 nan 0.000 0.429 131 F N 1.114 120.281 119.950 -1.305 0.000 2.091 131 F HA 0.018 4.540 4.527 -0.008 0.000 0.299 131 F C 2.202 177.767 175.800 -0.391 0.000 1.103 131 F CA 2.601 60.069 58.000 -0.887 0.000 1.228 131 F CB -0.451 38.137 39.000 -0.687 0.000 0.984 131 F HN 0.534 nan 8.300 nan 0.000 0.477 132 G N 0.208 108.879 108.800 -0.215 0.000 2.442 132 G HA2 -0.244 3.709 3.960 -0.013 0.000 0.219 132 G HA3 -0.244 3.709 3.960 -0.013 0.000 0.219 132 G C 1.708 176.464 174.900 -0.240 0.000 1.141 132 G CA 0.840 45.838 45.100 -0.169 0.000 0.763 132 G HN 0.210 nan 8.290 nan 0.000 0.554 133 K N 0.790 121.050 120.400 -0.233 0.000 2.137 133 K HA 0.243 4.556 4.320 -0.013 0.000 0.202 133 K C 2.847 179.259 176.600 -0.313 0.000 1.052 133 K CA 0.931 57.098 56.287 -0.199 0.000 0.961 133 K CB -0.820 31.625 32.500 -0.092 0.000 0.741 133 K HN 0.233 nan 8.250 nan 0.000 0.452 134 A N 1.763 124.397 122.820 -0.309 0.000 1.908 134 A HA -0.158 4.154 4.320 -0.013 0.000 0.218 134 A C 2.291 179.625 177.584 -0.416 0.000 1.181 134 A CA 2.248 54.099 52.037 -0.310 0.000 0.627 134 A CB -1.001 17.958 19.000 -0.069 0.000 0.818 134 A HN 0.156 nan 8.150 nan 0.000 0.445 135 V N -2.991 116.619 119.914 -0.506 0.000 3.026 135 V HA -0.161 3.951 4.120 -0.013 0.000 0.265 135 V C 1.581 177.510 176.094 -0.274 0.000 1.121 135 V CA 1.942 63.999 62.300 -0.404 0.000 1.142 135 V CB -0.786 30.770 31.823 -0.444 0.000 0.730 135 V HN 0.512 nan 8.190 nan 0.000 0.503 136 Q N 0.074 119.702 119.800 -0.287 0.000 2.360 136 Q HA 0.255 4.587 4.340 -0.013 0.000 0.202 136 Q C 0.237 176.089 176.000 -0.246 0.000 0.915 136 Q CA 0.367 56.036 55.803 -0.223 0.000 0.943 136 Q CB 0.344 28.963 28.738 -0.197 0.000 1.064 136 Q HN 0.711 nan 8.270 nan 0.000 0.511 137 Q N 0.077 119.679 119.800 -0.329 0.000 2.345 137 Q HA 0.268 4.600 4.340 -0.013 0.000 0.268 137 Q C -1.783 174.118 176.000 -0.165 0.000 1.054 137 Q CA -1.993 53.616 55.803 -0.324 0.000 0.835 137 Q CB 1.624 29.912 28.738 -0.750 0.000 1.339 137 Q HN -0.103 nan 8.270 nan 0.000 0.447 138 P HA -0.132 nan 4.420 nan 0.000 0.220 138 P C 0.183 177.495 177.300 0.020 0.000 1.148 138 P CA 1.350 64.440 63.100 -0.017 0.000 0.803 138 P CB 0.360 32.065 31.700 0.008 0.000 0.782 139 D N -1.487 118.953 120.400 0.067 0.000 2.593 139 D HA 0.145 4.777 4.640 -0.013 0.000 0.241 139 D C 1.586 178.041 176.300 0.259 0.000 1.257 139 D CA -0.423 53.677 54.000 0.167 0.000 0.828 139 D CB -0.939 39.987 40.800 0.209 0.000 1.049 139 D HN 0.035 nan 8.370 nan 0.000 0.490 140 G N 0.214 109.073 108.800 0.098 0.000 2.430 140 G HA2 0.116 4.068 3.960 -0.013 0.000 0.216 140 G HA3 0.116 4.068 3.960 -0.013 0.000 0.216 140 G C 0.642 175.684 174.900 0.237 0.000 1.146 140 G CA 0.245 45.410 45.100 0.109 0.000 0.793 140 G HN 0.278 nan 8.290 nan 0.000 0.537 141 L N -0.095 121.243 121.223 0.191 0.000 2.341 141 L HA 0.734 5.066 4.340 -0.013 0.000 0.267 141 L C -0.589 176.345 176.870 0.108 0.000 1.009 141 L CA -1.133 53.843 54.840 0.228 0.000 0.819 141 L CB 2.401 44.487 42.059 0.044 0.000 1.323 141 L HN 0.034 nan 8.230 nan 0.000 0.425 142 A N 2.127 124.972 122.820 0.041 0.000 2.319 142 A HA 0.743 5.055 4.320 -0.013 0.000 0.310 142 A C -0.998 176.454 177.584 -0.219 0.000 1.152 142 A CA -0.449 51.387 52.037 -0.336 0.000 0.783 142 A CB 1.405 19.958 19.000 -0.744 0.000 1.184 142 A HN 0.350 nan 8.150 nan 0.000 0.474 143 V N 3.330 122.966 119.914 -0.463 0.000 2.448 143 V HA 0.382 4.494 4.120 -0.013 0.000 0.295 143 V C -0.534 175.396 176.094 -0.274 0.000 1.025 143 V CA -0.561 61.475 62.300 -0.441 0.000 0.859 143 V CB 1.399 32.602 31.823 -1.033 0.000 0.988 143 V HN 0.808 nan 8.190 nan 0.000 0.431 144 L N 4.789 125.985 121.223 -0.044 0.000 2.260 144 L HA 0.760 5.092 4.340 -0.013 0.000 0.289 144 L C 0.660 177.595 176.870 0.108 0.000 1.057 144 L CA 0.463 55.307 54.840 0.006 0.000 0.811 144 L CB 0.816 42.898 42.059 0.039 0.000 1.184 144 L HN 0.754 nan 8.230 nan 0.000 0.429 145 G N 6.475 115.367 108.800 0.155 0.000 2.343 145 G HA2 0.614 4.566 3.960 -0.013 0.000 0.319 145 G HA3 0.614 4.566 3.960 -0.013 0.000 0.319 145 G C -0.831 174.011 174.900 -0.096 0.000 1.126 145 G CA -0.420 44.789 45.100 0.181 0.000 0.889 145 G HN 0.581 nan 8.290 nan 0.000 0.457 146 I N 1.793 122.284 120.570 -0.132 0.000 2.466 146 I HA 0.315 4.478 4.170 -0.013 0.000 0.289 146 I C -0.782 175.229 176.117 -0.177 0.000 1.026 146 I CA -0.686 60.513 61.300 -0.168 0.000 1.078 146 I CB 2.019 39.991 38.000 -0.047 0.000 1.249 146 I HN 0.240 nan 8.210 nan 0.000 0.429 147 F N 5.940 125.860 119.950 -0.051 0.000 2.389 147 F HA 0.422 4.941 4.527 -0.013 0.000 0.337 147 F C -0.037 175.708 175.800 -0.091 0.000 1.112 147 F CA -0.363 57.518 58.000 -0.197 0.000 1.192 147 F CB 0.656 39.152 39.000 -0.841 0.000 1.185 147 F HN 0.168 nan 8.300 nan 0.000 0.552 148 L N 3.039 124.416 121.223 0.256 0.000 2.362 148 L HA 0.457 4.789 4.340 -0.013 0.000 0.275 148 L C -0.428 176.604 176.870 0.270 0.000 0.998 148 L CA -0.677 54.298 54.840 0.225 0.000 0.820 148 L CB 1.902 44.112 42.059 0.252 0.000 1.270 148 L HN 0.617 nan 8.230 nan 0.000 0.415 149 K N 1.868 122.404 120.400 0.227 0.000 2.281 149 K HA 0.835 5.147 4.320 -0.013 0.000 0.242 149 K C -1.185 175.482 176.600 0.113 0.000 0.971 149 K CA -0.934 55.491 56.287 0.231 0.000 0.834 149 K CB 1.961 34.617 32.500 0.260 0.000 1.181 149 K HN 0.169 nan 8.250 nan 0.000 0.435 150 V N 1.451 121.409 119.914 0.072 0.000 2.498 150 V HA 0.530 4.642 4.120 -0.013 0.000 0.279 150 V C 0.527 176.636 176.094 0.024 0.000 1.048 150 V CA 0.598 62.913 62.300 0.025 0.000 0.967 150 V CB 0.466 32.293 31.823 0.006 0.000 0.988 150 V HN 1.102 nan 8.190 nan 0.000 0.473 151 G N 3.375 112.183 108.800 0.014 0.000 2.947 151 G HA2 0.232 4.184 3.960 -0.013 0.000 0.115 151 G HA3 0.232 4.184 3.960 -0.013 0.000 0.115 151 G C -0.289 174.613 174.900 0.005 0.000 1.214 151 G CA -0.126 44.982 45.100 0.013 0.000 1.324 151 G HN 0.550 nan 8.290 nan 0.000 0.645 152 S N 0.675 116.382 115.700 0.010 0.000 2.603 152 S HA 0.610 5.072 4.470 -0.013 0.000 0.268 152 S C 0.695 175.298 174.600 0.004 0.000 1.317 152 S CA 0.217 58.421 58.200 0.006 0.000 1.012 152 S CB 1.238 64.445 63.200 0.012 0.000 0.926 152 S HN 1.165 nan 8.310 nan 0.000 0.539 153 A N 1.698 124.519 122.820 0.000 0.000 2.445 153 A HA 0.395 4.707 4.320 -0.013 0.000 0.242 153 A C 0.127 177.722 177.584 0.018 0.000 1.075 153 A CA -0.096 51.940 52.037 -0.001 0.000 0.777 153 A CB 0.021 19.021 19.000 0.000 0.000 1.013 153 A HN 0.603 nan 8.150 nan 0.000 0.493 154 K N 2.748 123.165 120.400 0.028 0.000 2.334 154 K HA 0.455 4.767 4.320 -0.013 0.000 0.265 154 K C -2.296 174.347 176.600 0.072 0.000 1.039 154 K CA -2.042 54.278 56.287 0.056 0.000 0.920 154 K CB 1.188 33.736 32.500 0.079 0.000 1.160 154 K HN 0.288 nan 8.250 nan 0.000 0.451 155 P HA -0.158 nan 4.420 nan 0.000 0.215 155 P C 0.913 178.278 177.300 0.109 0.000 1.157 155 P CA 1.374 64.516 63.100 0.070 0.000 0.874 155 P CB 0.236 31.965 31.700 0.049 0.000 0.790 156 G N -0.827 108.044 108.800 0.119 0.000 2.509 156 G HA2 -0.200 3.752 3.960 -0.013 0.000 0.218 156 G HA3 -0.200 3.752 3.960 -0.013 0.000 0.218 156 G C 1.319 176.424 174.900 0.342 0.000 1.124 156 G CA 0.225 45.425 45.100 0.167 0.000 0.776 156 G HN 0.230 nan 8.290 nan 0.000 0.547 157 L N -0.188 121.214 121.223 0.298 0.000 2.375 157 L HA 0.274 4.606 4.340 -0.013 0.000 0.215 157 L C 2.529 179.570 176.870 0.285 0.000 1.108 157 L CA 1.131 56.183 54.840 0.354 0.000 0.830 157 L CB -0.142 42.060 42.059 0.239 0.000 0.959 157 L HN 0.191 nan 8.230 nan 0.000 0.457 158 Q N 0.278 120.206 119.800 0.213 0.000 2.112 158 Q HA -0.252 4.081 4.340 -0.013 0.000 0.206 158 Q C 2.125 178.238 176.000 0.189 0.000 0.987 158 Q CA 1.972 57.865 55.803 0.150 0.000 0.858 158 Q CB -0.093 28.706 28.738 0.101 0.000 0.905 158 Q HN 0.458 nan 8.270 nan 0.000 0.420 159 K N -1.136 119.442 120.400 0.296 0.000 2.147 159 K HA -0.105 4.207 4.320 -0.013 0.000 0.205 159 K C 1.885 178.680 176.600 0.325 0.000 1.049 159 K CA 1.265 57.753 56.287 0.335 0.000 0.936 159 K CB 0.002 32.770 32.500 0.448 0.000 0.722 159 K HN 0.081 nan 8.250 nan 0.000 0.446 160 V N 0.427 120.491 119.914 0.249 0.000 2.323 160 V HA -0.194 3.918 4.120 -0.013 0.000 0.244 160 V C 2.162 178.183 176.094 -0.121 0.000 1.041 160 V CA 1.308 63.594 62.300 -0.024 0.000 1.025 160 V CB -0.178 31.677 31.823 0.054 0.000 0.656 160 V HN 0.068 nan 8.190 nan 0.000 0.451 161 V N 0.363 120.273 119.914 -0.006 0.000 2.287 161 V HA -0.270 3.842 4.120 -0.013 0.000 0.248 161 V C 2.227 178.268 176.094 -0.088 0.000 1.053 161 V CA 2.257 64.529 62.300 -0.046 0.000 1.027 161 V CB -0.679 31.141 31.823 -0.004 0.000 0.646 161 V HN 0.559 nan 8.190 nan 0.000 0.447 162 D N -0.696 119.685 120.400 -0.033 0.000 2.264 162 D HA -0.101 4.531 4.640 -0.013 0.000 0.208 162 D C 1.802 178.068 176.300 -0.057 0.000 0.966 162 D CA 1.014 54.998 54.000 -0.026 0.000 0.864 162 D CB 0.053 40.868 40.800 0.026 0.000 0.933 162 D HN 0.382 nan 8.370 nan 0.000 0.499 163 V N 0.362 120.212 119.914 -0.107 0.000 3.650 163 V HA 0.043 4.155 4.120 -0.013 0.000 0.271 163 V C 1.918 177.863 176.094 -0.248 0.000 1.281 163 V CA 0.239 62.453 62.300 -0.144 0.000 1.120 163 V CB -0.144 31.602 31.823 -0.128 0.000 0.856 163 V HN 0.112 nan 8.190 nan 0.000 0.443 164 L N -0.419 120.617 121.223 -0.313 0.000 2.079 164 L HA -0.159 4.173 4.340 -0.013 0.000 0.210 164 L C 2.350 179.081 176.870 -0.230 0.000 1.081 164 L CA 1.858 56.473 54.840 -0.375 0.000 0.752 164 L CB -0.801 40.994 42.059 -0.439 0.000 0.896 164 L HN 0.311 nan 8.230 nan 0.000 0.433 165 D N -0.080 120.226 120.400 -0.158 0.000 2.158 165 D HA -0.189 4.443 4.640 -0.013 0.000 0.197 165 D C 2.333 178.576 176.300 -0.095 0.000 0.995 165 D CA 1.856 55.794 54.000 -0.104 0.000 0.846 165 D CB 0.053 40.809 40.800 -0.074 0.000 0.941 165 D HN 0.338 nan 8.370 nan 0.000 0.456 166 S N 0.021 115.658 115.700 -0.105 0.000 2.561 166 S HA -0.054 4.408 4.470 -0.013 0.000 0.225 166 S C 1.393 175.935 174.600 -0.098 0.000 0.977 166 S CA -0.011 58.136 58.200 -0.087 0.000 0.926 166 S CB -0.376 62.782 63.200 -0.071 0.000 0.769 166 S HN 0.415 nan 8.310 nan 0.000 0.533 167 I N -2.731 117.760 120.570 -0.132 0.000 3.241 167 I HA 0.513 4.675 4.170 -0.013 0.000 0.333 167 I C 0.951 177.003 176.117 -0.109 0.000 1.534 167 I CA -0.726 60.500 61.300 -0.124 0.000 0.979 167 I CB 0.330 38.231 38.000 -0.166 0.000 1.497 167 I HN -0.062 nan 8.210 nan 0.000 0.530 168 K N 1.685 122.032 120.400 -0.088 0.000 2.152 168 K HA -0.077 4.235 4.320 -0.013 0.000 0.206 168 K C 0.780 177.357 176.600 -0.038 0.000 1.048 168 K CA 1.920 58.167 56.287 -0.067 0.000 0.933 168 K CB 0.075 32.545 32.500 -0.050 0.000 0.721 168 K HN 0.726 nan 8.250 nan 0.000 0.447 169 T N -2.110 112.427 114.554 -0.028 0.000 2.942 169 T HA 0.237 4.579 4.350 -0.013 0.000 0.289 169 T C -0.674 174.021 174.700 -0.008 0.000 1.044 169 T CA -1.129 60.967 62.100 -0.006 0.000 1.023 169 T CB 1.817 70.685 68.868 -0.000 0.000 1.123 169 T HN 0.055 nan 8.240 nan 0.000 0.512 170 K N 0.154 120.559 120.400 0.008 0.000 2.511 170 K HA 0.291 4.603 4.320 -0.013 0.000 0.280 170 K C 1.402 177.993 176.600 -0.015 0.000 1.008 170 K CA 1.360 57.647 56.287 -0.001 0.000 1.050 170 K CB -0.657 31.852 32.500 0.014 0.000 0.889 170 K HN 1.170 nan 8.250 nan 0.000 0.484 171 G N 3.164 111.947 108.800 -0.029 0.000 2.217 171 G HA2 -0.262 3.690 3.960 -0.013 0.000 0.246 171 G HA3 -0.262 3.690 3.960 -0.013 0.000 0.246 171 G C -0.211 174.669 174.900 -0.033 0.000 0.990 171 G CA 0.142 45.224 45.100 -0.029 0.000 0.627 171 G HN 0.610 nan 8.290 nan 0.000 0.522 172 K N 1.114 121.492 120.400 -0.037 0.000 2.237 172 K HA 0.550 4.862 4.320 -0.013 0.000 0.270 172 K C 0.347 176.913 176.600 -0.056 0.000 1.015 172 K CA 0.609 56.869 56.287 -0.044 0.000 0.949 172 K CB 1.222 33.693 32.500 -0.049 0.000 0.976 172 K HN 0.599 nan 8.250 nan 0.000 0.472 173 S N -0.160 115.506 115.700 -0.056 0.000 2.556 173 S HA 0.801 5.263 4.470 -0.013 0.000 0.271 173 S C -1.395 173.171 174.600 -0.056 0.000 1.135 173 S CA -1.030 57.133 58.200 -0.063 0.000 0.858 173 S CB 2.120 65.290 63.200 -0.051 0.000 1.114 173 S HN 0.673 nan 8.310 nan 0.000 0.468 174 A N 1.150 123.935 122.820 -0.059 0.000 2.515 174 A HA 0.709 5.021 4.320 -0.013 0.000 0.298 174 A C -1.257 176.337 177.584 0.018 0.000 1.059 174 A CA -0.823 51.199 52.037 -0.026 0.000 0.698 174 A CB 1.004 19.982 19.000 -0.037 0.000 1.289 174 A HN 0.815 nan 8.150 nan 0.000 0.404 175 D N 0.455 120.877 120.400 0.036 0.000 2.455 175 D HA 0.295 4.927 4.640 -0.013 0.000 0.241 175 D C -1.236 175.158 176.300 0.156 0.000 1.138 175 D CA 1.397 55.428 54.000 0.052 0.000 0.877 175 D CB 0.654 41.465 40.800 0.019 0.000 1.187 175 D HN 0.346 nan 8.370 nan 0.000 0.451 176 F N 1.906 121.801 119.950 -0.091 0.000 2.872 176 F HA 0.067 4.593 4.527 -0.002 0.000 0.363 176 F C -0.224 175.523 175.800 -0.089 0.000 1.357 176 F CA -0.543 57.398 58.000 -0.098 0.000 1.174 176 F CB 0.526 39.434 39.000 -0.155 0.000 1.860 176 F HN 0.079 nan 8.300 nan 0.000 0.615 177 T N -1.113 113.277 114.554 -0.274 0.000 2.934 177 T HA 0.384 4.726 4.350 -0.013 0.000 0.283 177 T C 0.360 174.908 174.700 -0.253 0.000 1.005 177 T CA -0.276 61.696 62.100 -0.214 0.000 1.041 177 T CB 1.348 70.151 68.868 -0.108 0.000 1.042 177 T HN 0.499 nan 8.240 nan 0.000 0.505 178 N N -1.070 117.541 118.700 -0.148 0.000 2.747 178 N HA -0.180 4.552 4.740 -0.013 0.000 0.249 178 N C -1.047 174.411 175.510 -0.086 0.000 1.107 178 N CA 0.461 53.455 53.050 -0.094 0.000 0.707 178 N CB -1.762 36.675 38.487 -0.083 0.000 1.054 178 N HN 0.656 nan 8.380 nan 0.000 0.555 179 F N 1.459 121.270 119.950 -0.232 0.000 2.408 179 F HA 0.403 4.927 4.527 -0.005 0.000 0.344 179 F C 0.143 176.016 175.800 0.123 0.000 1.112 179 F CA -1.107 56.829 58.000 -0.106 0.000 1.096 179 F CB 0.908 39.836 39.000 -0.120 0.000 1.129 179 F HN -0.027 nan 8.300 nan 0.000 0.486 180 D N 8.122 128.113 120.400 -0.683 0.000 2.329 180 D HA 0.303 4.935 4.640 -0.013 0.000 0.232 180 D C -1.901 174.141 176.300 -0.430 0.000 1.088 180 D CA -2.589 51.213 54.000 -0.330 0.000 0.835 180 D CB 1.806 42.469 40.800 -0.228 0.000 1.078 180 D HN 0.297 nan 8.370 nan 0.000 0.495 181 P HA -0.015 nan 4.420 nan 0.000 0.242 181 P C 0.934 178.298 177.300 0.106 0.000 1.197 181 P CA 0.257 63.430 63.100 0.121 0.000 0.765 181 P CB 0.418 32.173 31.700 0.092 0.000 0.936 182 R N -0.131 120.424 120.500 0.092 0.000 2.189 182 R HA 0.017 4.349 4.340 -0.013 0.000 0.223 182 R C 2.452 178.768 176.300 0.026 0.000 1.092 182 R CA 1.186 57.345 56.100 0.098 0.000 0.989 182 R CB -0.883 29.455 30.300 0.063 0.000 0.876 182 R HN 0.226 nan 8.270 nan 0.000 0.457 183 G N 0.479 109.259 108.800 -0.033 0.000 2.625 183 G HA2 -0.120 3.832 3.960 -0.013 0.000 0.214 183 G HA3 -0.120 3.832 3.960 -0.013 0.000 0.214 183 G C 1.123 176.058 174.900 0.059 0.000 1.132 183 G CA 0.225 45.321 45.100 -0.006 0.000 0.782 183 G HN 0.187 nan 8.290 nan 0.000 0.538 184 L N -0.030 121.236 121.223 0.070 0.000 2.640 184 L HA 0.395 4.728 4.340 -0.013 0.000 0.230 184 L C 0.405 177.302 176.870 0.044 0.000 1.123 184 L CA -0.272 54.615 54.840 0.078 0.000 0.900 184 L CB 0.036 42.113 42.059 0.031 0.000 1.146 184 L HN 0.032 nan 8.230 nan 0.000 0.484 185 L N 1.659 122.903 121.223 0.035 0.000 2.375 185 L HA 0.380 4.712 4.340 -0.013 0.000 0.271 185 L C -1.778 175.097 176.870 0.008 0.000 1.107 185 L CA -1.867 52.980 54.840 0.012 0.000 0.806 185 L CB 0.499 42.554 42.059 -0.006 0.000 1.146 185 L HN -0.132 nan 8.230 nan 0.000 0.447 186 P HA 0.030 nan 4.420 nan 0.000 0.277 186 P C 0.168 177.457 177.300 -0.020 0.000 1.276 186 P CA -0.389 62.708 63.100 -0.005 0.000 0.788 186 P CB 0.921 32.615 31.700 -0.010 0.000 1.114 187 E N -0.275 119.912 120.200 -0.023 0.000 2.072 187 E HA -0.076 4.267 4.350 -0.013 0.000 0.191 187 E C 0.512 177.086 176.600 -0.044 0.000 0.985 187 E CA 0.623 57.005 56.400 -0.030 0.000 0.801 187 E CB 0.020 29.704 29.700 -0.027 0.000 0.750 187 E HN 0.374 nan 8.360 nan 0.000 0.452 188 S N -0.462 115.203 115.700 -0.059 0.000 2.578 188 S HA 0.302 4.764 4.470 -0.013 0.000 0.283 188 S C 0.359 174.914 174.600 -0.075 0.000 1.195 188 S CA -0.679 57.473 58.200 -0.079 0.000 1.050 188 S CB 1.038 64.165 63.200 -0.123 0.000 1.012 188 S HN 0.286 nan 8.310 nan 0.000 0.511 189 L N 2.692 123.880 121.223 -0.058 0.000 2.965 189 L HA 0.347 4.679 4.340 -0.013 0.000 0.254 189 L C -0.287 176.613 176.870 0.049 0.000 1.220 189 L CA -0.374 54.456 54.840 -0.016 0.000 1.023 189 L CB 0.013 42.062 42.059 -0.017 0.000 1.355 189 L HN 0.509 nan 8.230 nan 0.000 0.545 190 D N 1.366 121.717 120.400 -0.082 0.000 2.443 190 D HA 0.223 4.855 4.640 -0.013 0.000 0.239 190 D C -0.414 175.822 176.300 -0.107 0.000 1.136 190 D CA 0.736 54.637 54.000 -0.165 0.000 0.879 190 D CB 0.717 41.190 40.800 -0.546 0.000 1.195 190 D HN 0.144 nan 8.370 nan 0.000 0.443 191 Y N -1.326 118.938 120.300 -0.062 0.000 2.655 191 Y HA 0.621 5.164 4.550 -0.012 0.000 0.336 191 Y C -1.387 174.517 175.900 0.006 0.000 1.154 191 Y CA -1.463 56.590 58.100 -0.078 0.000 1.055 191 Y CB 1.014 39.472 38.460 -0.004 0.000 1.295 191 Y HN 0.233 nan 8.280 nan 0.000 0.465 192 W N 0.649 122.211 121.300 0.437 0.000 2.578 192 W HA 0.631 5.283 4.660 -0.014 0.000 0.346 192 W C -0.779 175.991 176.519 0.419 0.000 1.075 192 W CA -0.782 56.753 57.345 0.318 0.000 1.233 192 W CB 2.226 31.837 29.460 0.252 0.000 1.358 192 W HN 0.695 nan 8.180 nan 0.000 0.574 193 T N 2.333 117.246 114.554 0.598 0.000 2.952 193 T HA 0.608 4.951 4.350 -0.013 0.000 0.305 193 T C -1.674 173.287 174.700 0.435 0.000 1.064 193 T CA -0.246 62.123 62.100 0.448 0.000 1.008 193 T CB 1.134 70.223 68.868 0.368 0.000 1.078 193 T HN 0.327 nan 8.240 nan 0.000 0.459 194 Y N 2.200 122.634 120.300 0.224 0.000 2.638 194 Y HA 0.816 5.358 4.550 -0.014 0.000 0.335 194 Y C -3.269 172.758 175.900 0.212 0.000 1.155 194 Y CA -2.769 55.439 58.100 0.180 0.000 1.046 194 Y CB 0.674 39.221 38.460 0.145 0.000 1.303 194 Y HN 0.375 nan 8.280 nan 0.000 0.460 195 P HA 0.548 nan 4.420 nan 0.000 0.293 195 P C -0.449 176.913 177.300 0.103 0.000 1.300 195 P CA 0.279 63.402 63.100 0.038 0.000 0.792 195 P CB 1.838 33.595 31.700 0.096 0.000 0.925 196 G N 1.522 110.374 108.800 0.088 0.000 2.896 196 G HA2 0.657 4.609 3.960 -0.013 0.000 0.247 196 G HA3 0.657 4.609 3.960 -0.013 0.000 0.247 196 G C -0.993 174.059 174.900 0.253 0.000 1.187 196 G CA -0.340 44.926 45.100 0.275 0.000 0.837 196 G HN 0.640 nan 8.290 nan 0.000 0.559 197 S N -1.532 114.402 115.700 0.390 0.000 2.720 197 S HA 0.737 5.200 4.470 -0.013 0.000 0.287 197 S C -0.529 174.278 174.600 0.346 0.000 1.168 197 S CA -0.766 57.587 58.200 0.254 0.000 0.832 197 S CB 0.941 64.248 63.200 0.178 0.000 1.166 197 S HN 0.624 nan 8.310 nan 0.000 0.493 198 L N 1.278 122.606 121.223 0.175 0.000 2.473 198 L HA 0.316 4.649 4.340 -0.013 0.000 0.268 198 L C 1.783 178.780 176.870 0.212 0.000 1.215 198 L CA 0.091 55.050 54.840 0.198 0.000 0.823 198 L CB 0.644 42.732 42.059 0.049 0.000 1.099 198 L HN 1.093 nan 8.230 nan 0.000 0.483 199 T N -3.816 110.903 114.554 0.275 0.000 3.069 199 T HA 0.099 4.441 4.350 -0.013 0.000 0.252 199 T C 0.473 175.278 174.700 0.174 0.000 1.053 199 T CA 0.143 62.385 62.100 0.236 0.000 0.964 199 T CB -0.223 68.786 68.868 0.235 0.000 1.005 199 T HN 0.735 nan 8.240 nan 0.000 0.532 200 T N -0.891 113.615 114.554 -0.079 0.000 2.916 200 T HA 0.652 4.994 4.350 -0.013 0.000 0.292 200 T C -3.353 170.734 174.700 -1.020 0.000 1.055 200 T CA -2.451 59.241 62.100 -0.681 0.000 1.009 200 T CB 1.579 70.084 68.868 -0.604 0.000 1.118 200 T HN -0.223 nan 8.240 nan 0.000 0.497 201 P HA 0.121 nan 4.420 nan 0.000 0.265 201 P C -1.709 174.904 177.300 -1.145 0.000 1.187 201 P CA -0.914 61.064 63.100 -1.870 0.000 0.766 201 P CB 0.106 30.037 31.700 -2.948 0.000 0.820 202 P HA 0.094 nan 4.420 nan 0.000 0.255 202 P C 0.177 177.216 177.300 -0.435 0.000 1.301 202 P CA 0.162 62.824 63.100 -0.730 0.000 0.817 202 P CB -0.113 31.421 31.700 -0.277 0.000 1.259 203 L N -2.485 118.502 121.223 -0.394 0.000 3.976 203 L HA -0.219 4.114 4.340 -0.013 0.000 0.418 203 L C 0.426 177.261 176.870 -0.059 0.000 1.177 203 L CA 0.146 54.885 54.840 -0.168 0.000 0.968 203 L CB -2.206 39.771 42.059 -0.136 0.000 1.933 203 L HN 0.112 nan 8.230 nan 0.000 0.976 204 L N 0.634 121.815 121.223 -0.070 0.000 2.485 204 L HA 0.014 4.346 4.340 -0.013 0.000 0.275 204 L C 1.236 178.103 176.870 -0.005 0.000 1.207 204 L CA 0.399 55.217 54.840 -0.038 0.000 0.855 204 L CB 0.181 42.197 42.059 -0.071 0.000 1.114 204 L HN 0.156 nan 8.230 nan 0.000 0.485 205 E N 2.356 122.560 120.200 0.006 0.000 2.028 205 E HA 0.082 4.424 4.350 -0.013 0.000 0.275 205 E C 0.179 176.779 176.600 0.000 0.000 1.171 205 E CA -0.237 56.181 56.400 0.031 0.000 1.186 205 E CB 0.138 29.864 29.700 0.044 0.000 1.256 205 E HN 0.727 nan 8.360 nan 0.000 0.474 206 C N -0.961 118.326 119.300 -0.023 0.000 3.386 206 C HA 0.394 4.847 4.460 -0.013 0.000 0.279 206 C C 0.365 175.318 174.990 -0.063 0.000 1.508 206 C CA -0.616 58.368 59.018 -0.056 0.000 1.801 206 C CB -0.919 26.758 27.740 -0.106 0.000 2.798 206 C HN 0.149 nan 8.230 nan 0.000 0.605 207 V N 1.963 121.826 119.914 -0.085 0.000 2.483 207 V HA 0.486 4.598 4.120 -0.013 0.000 0.295 207 V C 0.115 176.069 176.094 -0.233 0.000 1.035 207 V CA 0.286 62.447 62.300 -0.232 0.000 0.896 207 V CB 1.698 33.241 31.823 -0.466 0.000 0.986 207 V HN 0.424 nan 8.190 nan 0.000 0.447 208 T N 4.360 118.741 114.554 -0.289 0.000 2.781 208 T HA 0.308 4.651 4.350 -0.013 0.000 0.305 208 T C -0.529 173.938 174.700 -0.389 0.000 1.001 208 T CA -0.064 61.884 62.100 -0.254 0.000 0.950 208 T CB 0.015 68.756 68.868 -0.213 0.000 0.955 208 T HN 0.575 nan 8.240 nan 0.000 0.471 209 W N 3.417 124.506 121.300 -0.351 0.000 2.272 209 W HA 0.552 5.202 4.660 -0.017 0.000 0.318 209 W C 0.055 176.445 176.519 -0.215 0.000 1.255 209 W CA -0.790 56.357 57.345 -0.330 0.000 1.200 209 W CB 0.572 29.686 29.460 -0.578 0.000 1.170 209 W HN 0.461 nan 8.180 nan 0.000 0.549 210 I N 4.566 125.178 120.570 0.071 0.000 2.466 210 I HA 0.173 4.335 4.170 -0.013 0.000 0.279 210 I C -0.818 175.363 176.117 0.107 0.000 1.033 210 I CA -0.795 60.503 61.300 -0.003 0.000 1.123 210 I CB 0.770 38.593 38.000 -0.295 0.000 1.237 210 I HN -0.078 nan 8.210 nan 0.000 0.460 211 V N 6.805 126.859 119.914 0.234 0.000 2.350 211 V HA 0.345 4.457 4.120 -0.013 0.000 0.276 211 V C 0.410 176.658 176.094 0.257 0.000 1.028 211 V CA -0.595 61.816 62.300 0.184 0.000 0.860 211 V CB 1.378 33.297 31.823 0.161 0.000 0.990 211 V HN 0.482 nan 8.190 nan 0.000 0.453 212 L N 4.710 125.984 121.223 0.085 0.000 2.410 212 L HA 0.258 4.590 4.340 -0.013 0.000 0.273 212 L C 1.711 178.630 176.870 0.082 0.000 1.152 212 L CA -0.043 54.823 54.840 0.043 0.000 0.855 212 L CB 0.373 42.423 42.059 -0.015 0.000 1.129 212 L HN 0.713 nan 8.230 nan 0.000 0.463 213 K N 2.780 123.065 120.400 -0.191 0.000 2.097 213 K HA -0.102 4.210 4.320 -0.013 0.000 0.206 213 K C 0.660 177.241 176.600 -0.031 0.000 1.049 213 K CA 1.079 57.169 56.287 -0.328 0.000 0.933 213 K CB 0.267 32.197 32.500 -0.951 0.000 0.717 213 K HN 0.658 nan 8.250 nan 0.000 0.442 214 E N 1.664 121.823 120.200 -0.069 0.000 2.200 214 E HA 0.206 4.548 4.350 -0.013 0.000 0.283 214 E C -2.476 174.149 176.600 0.042 0.000 1.015 214 E CA -2.751 53.640 56.400 -0.016 0.000 0.819 214 E CB 1.298 30.960 29.700 -0.063 0.000 1.081 214 E HN 0.078 nan 8.360 nan 0.000 0.397 215 P HA 0.207 nan 4.420 nan 0.000 0.276 215 P C -0.621 176.715 177.300 0.061 0.000 1.244 215 P CA -0.282 62.850 63.100 0.054 0.000 0.801 215 P CB 0.595 32.313 31.700 0.029 0.000 1.006 216 I N -2.602 118.014 120.570 0.075 0.000 2.707 216 I HA 0.622 4.784 4.170 -0.013 0.000 0.309 216 I C -0.354 175.816 176.117 0.089 0.000 1.001 216 I CA -0.690 60.655 61.300 0.074 0.000 1.129 216 I CB 1.917 39.965 38.000 0.079 0.000 1.308 216 I HN 0.033 nan 8.210 nan 0.000 0.466 217 S N 2.713 118.456 115.700 0.072 0.000 2.525 217 S HA 0.708 5.170 4.470 -0.013 0.000 0.290 217 S C -0.232 174.394 174.600 0.044 0.000 1.152 217 S CA -0.655 57.583 58.200 0.063 0.000 1.072 217 S CB 1.790 65.017 63.200 0.045 0.000 1.027 217 S HN 0.628 nan 8.310 nan 0.000 0.500 218 V N 0.391 120.316 119.914 0.019 0.000 3.074 218 V HA 0.895 5.008 4.120 -0.013 0.000 0.314 218 V C 0.006 176.072 176.094 -0.047 0.000 1.117 218 V CA -1.112 61.170 62.300 -0.031 0.000 1.014 218 V CB 1.565 33.328 31.823 -0.099 0.000 1.057 218 V HN 0.859 nan 8.190 nan 0.000 0.438 219 S N 0.462 116.121 115.700 -0.068 0.000 2.672 219 S HA 0.358 4.820 4.470 -0.013 0.000 0.276 219 S C 1.295 175.838 174.600 -0.094 0.000 1.207 219 S CA 0.326 58.491 58.200 -0.059 0.000 1.002 219 S CB 1.290 64.463 63.200 -0.044 0.000 0.998 219 S HN 1.308 nan 8.310 nan 0.000 0.542 220 S N 0.614 116.273 115.700 -0.068 0.000 2.387 220 S HA -0.172 4.290 4.470 -0.013 0.000 0.230 220 S C 1.504 176.047 174.600 -0.094 0.000 1.035 220 S CA 1.898 60.056 58.200 -0.071 0.000 1.014 220 S CB -0.798 62.378 63.200 -0.039 0.000 0.836 220 S HN 0.800 nan 8.310 nan 0.000 0.466 221 E N 0.900 121.049 120.200 -0.084 0.000 2.150 221 E HA -0.061 4.282 4.350 -0.013 0.000 0.193 221 E C 2.325 178.846 176.600 -0.132 0.000 0.985 221 E CA 0.972 57.321 56.400 -0.085 0.000 0.814 221 E CB -0.173 29.492 29.700 -0.059 0.000 0.752 221 E HN 0.636 nan 8.360 nan 0.000 0.466 222 Q N -0.067 119.630 119.800 -0.172 0.000 2.049 222 Q HA -0.067 4.266 4.340 -0.013 0.000 0.198 222 Q C 2.211 177.920 176.000 -0.484 0.000 0.971 222 Q CA 1.396 57.041 55.803 -0.264 0.000 0.833 222 Q CB 0.016 28.611 28.738 -0.238 0.000 0.896 222 Q HN 0.180 nan 8.270 nan 0.000 0.434 223 V N 1.321 120.929 119.914 -0.509 0.000 2.515 223 V HA -0.237 3.875 4.120 -0.013 0.000 0.250 223 V C 2.206 178.072 176.094 -0.381 0.000 1.058 223 V CA 1.246 63.138 62.300 -0.680 0.000 1.064 223 V CB -0.586 31.003 31.823 -0.390 0.000 0.675 223 V HN 0.317 nan 8.190 nan 0.000 0.461 224 L N -0.227 120.868 121.223 -0.214 0.000 2.013 224 L HA -0.263 4.069 4.340 -0.013 0.000 0.212 224 L C 2.657 179.476 176.870 -0.084 0.000 1.073 224 L CA 1.948 56.727 54.840 -0.102 0.000 0.753 224 L CB -0.543 41.473 42.059 -0.072 0.000 0.890 224 L HN 0.270 nan 8.230 nan 0.000 0.432 225 K N -1.046 119.286 120.400 -0.112 0.000 2.211 225 K HA -0.177 4.135 4.320 -0.013 0.000 0.204 225 K C 2.011 178.595 176.600 -0.025 0.000 1.047 225 K CA 1.153 57.398 56.287 -0.069 0.000 0.935 225 K CB -0.157 32.297 32.500 -0.076 0.000 0.728 225 K HN 0.113 nan 8.250 nan 0.000 0.452 226 F N 1.299 121.016 119.950 -0.388 0.000 2.146 226 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 226 F C 1.959 177.574 175.800 -0.308 0.000 1.096 226 F CA 1.088 58.703 58.000 -0.641 0.000 1.275 226 F CB -0.530 37.675 39.000 -1.324 0.000 1.008 226 F HN -0.072 nan 8.300 nan 0.000 0.480 227 R N 0.218 120.769 120.500 0.084 0.000 2.357 227 R HA -0.074 4.259 4.340 -0.013 0.000 0.202 227 R C 1.503 177.882 176.300 0.130 0.000 1.047 227 R CA 0.508 56.753 56.100 0.242 0.000 1.034 227 R CB -0.227 30.182 30.300 0.182 0.000 0.875 227 R HN 0.287 nan 8.270 nan 0.000 0.473 228 K N 0.221 120.656 120.400 0.058 0.000 2.404 228 K HA 0.145 4.458 4.320 -0.013 0.000 0.194 228 K C 0.404 177.007 176.600 0.005 0.000 1.023 228 K CA 0.036 56.334 56.287 0.019 0.000 1.094 228 K CB 0.367 32.860 32.500 -0.011 0.000 0.841 228 K HN 0.065 nan 8.250 nan 0.000 0.523 229 L N 0.999 122.235 121.223 0.022 0.000 2.475 229 L HA 0.105 4.437 4.340 -0.013 0.000 0.253 229 L C 0.042 176.896 176.870 -0.027 0.000 1.198 229 L CA -0.219 54.620 54.840 -0.001 0.000 0.814 229 L CB 0.480 42.566 42.059 0.045 0.000 1.134 229 L HN 0.108 nan 8.230 nan 0.000 0.478 230 N N -0.836 117.844 118.700 -0.034 0.000 2.272 230 N HA 0.292 5.024 4.740 -0.013 0.000 0.305 230 N C -0.122 175.389 175.510 0.001 0.000 1.103 230 N CA -0.736 52.297 53.050 -0.029 0.000 0.791 230 N CB 1.828 40.328 38.487 0.022 0.000 1.356 230 N HN 0.333 nan 8.380 nan 0.000 0.486 231 F N 0.630 120.613 119.950 0.054 0.000 2.187 231 F HA -0.021 4.475 4.527 -0.051 0.000 0.295 231 F C 1.659 177.461 175.800 0.003 0.000 1.091 231 F CA 0.364 58.382 58.000 0.029 0.000 1.308 231 F CB -0.287 38.736 39.000 0.038 0.000 1.030 231 F HN 0.506 nan 8.300 nan 0.000 0.487 232 N N 0.747 119.574 118.700 0.212 0.000 2.399 232 N HA 0.154 4.886 4.740 -0.013 0.000 0.250 232 N C 0.451 176.000 175.510 0.066 0.000 1.272 232 N CA 0.325 53.441 53.050 0.111 0.000 0.928 232 N CB 0.739 39.285 38.487 0.097 0.000 1.158 232 N HN 0.115 nan 8.380 nan 0.000 0.463 233 G N -0.591 108.234 108.800 0.041 0.000 2.528 233 G HA2 0.132 4.084 3.960 -0.013 0.000 0.289 233 G HA3 0.132 4.084 3.960 -0.013 0.000 0.289 233 G C -0.403 174.508 174.900 0.019 0.000 1.192 233 G CA -0.562 44.552 45.100 0.022 0.000 0.921 233 G HN 0.769 nan 8.290 nan 0.000 0.512 234 E N -0.650 119.555 120.200 0.009 0.000 2.452 234 E HA 0.319 4.662 4.350 -0.013 0.000 0.261 234 E C 1.370 177.976 176.600 0.009 0.000 0.987 234 E CA 1.047 57.451 56.400 0.006 0.000 0.926 234 E CB 0.065 29.765 29.700 -0.001 0.000 0.934 234 E HN 1.088 nan 8.360 nan 0.000 0.452 235 G N 3.230 112.036 108.800 0.010 0.000 2.153 235 G HA2 -0.306 3.646 3.960 -0.013 0.000 0.252 235 G HA3 -0.306 3.646 3.960 -0.013 0.000 0.252 235 G C -0.184 174.725 174.900 0.014 0.000 0.994 235 G CA 0.612 45.718 45.100 0.010 0.000 0.698 235 G HN 0.577 nan 8.290 nan 0.000 0.521 236 E N 0.235 120.447 120.200 0.020 0.000 2.249 236 E HA 0.529 4.871 4.350 -0.013 0.000 0.263 236 E C -2.444 174.174 176.600 0.031 0.000 0.950 236 E CA -2.276 54.139 56.400 0.026 0.000 0.827 236 E CB 1.293 31.011 29.700 0.031 0.000 1.220 236 E HN 0.105 nan 8.360 nan 0.000 0.411 237 P HA -0.042 nan 4.420 nan 0.000 0.265 237 P C -0.799 176.533 177.300 0.054 0.000 1.193 237 P CA 0.129 63.252 63.100 0.039 0.000 0.765 237 P CB 0.407 32.129 31.700 0.037 0.000 0.823 238 E N 2.362 122.594 120.200 0.053 0.000 2.299 238 E HA 0.028 4.370 4.350 -0.013 0.000 0.272 238 E C -0.611 176.042 176.600 0.088 0.000 1.043 238 E CA -0.059 56.378 56.400 0.063 0.000 0.895 238 E CB 0.261 29.990 29.700 0.047 0.000 1.011 238 E HN 0.378 nan 8.360 nan 0.000 0.432 239 E N 4.842 125.115 120.200 0.122 0.000 2.220 239 E HA 0.251 4.593 4.350 -0.013 0.000 0.256 239 E C -0.647 176.050 176.600 0.162 0.000 0.881 239 E CA -0.448 56.067 56.400 0.191 0.000 0.766 239 E CB 1.330 31.199 29.700 0.282 0.000 1.187 239 E HN 0.427 nan 8.360 nan 0.000 0.419 240 L N 2.885 124.170 121.223 0.102 0.000 2.456 240 L HA 0.175 4.507 4.340 -0.013 0.000 0.272 240 L C 0.527 177.258 176.870 -0.233 0.000 1.189 240 L CA 0.064 54.903 54.840 -0.001 0.000 0.846 240 L CB 0.356 42.445 42.059 0.051 0.000 1.111 240 L HN 0.553 nan 8.230 nan 0.000 0.475 241 M N 5.871 125.206 119.600 -0.442 0.000 2.264 241 M HA 0.368 4.840 4.480 -0.013 0.000 0.340 241 M C -0.818 175.223 176.300 -0.431 0.000 1.420 241 M CA -0.318 54.284 55.300 -1.163 0.000 1.254 241 M CB 0.025 32.212 32.600 -0.690 0.000 1.575 241 M HN 0.472 nan 8.290 nan 0.000 0.452 242 V N 1.327 121.008 119.914 -0.388 0.000 3.147 242 V HA 0.549 4.661 4.120 -0.013 0.000 0.306 242 V C -0.498 175.548 176.094 -0.080 0.000 1.209 242 V CA -0.933 61.304 62.300 -0.105 0.000 1.023 242 V CB 1.969 33.873 31.823 0.136 0.000 1.059 242 V HN 0.780 nan 8.190 nan 0.000 0.435 243 D N 2.089 122.465 120.400 -0.040 0.000 2.723 243 D HA -0.150 4.482 4.640 -0.013 0.000 0.236 243 D C 0.180 176.198 176.300 -0.470 0.000 1.138 243 D CA 1.439 55.425 54.000 -0.022 0.000 0.676 243 D CB -0.957 39.847 40.800 0.007 0.000 1.069 243 D HN 1.072 nan 8.370 nan 0.000 0.430 244 N N 0.596 118.942 118.700 -0.589 0.000 3.250 244 N HA 0.114 4.846 4.740 -0.013 0.000 0.307 244 N C -0.024 175.136 175.510 -0.583 0.000 1.355 244 N CA -0.550 51.709 53.050 -1.318 0.000 1.192 244 N CB -0.474 37.513 38.487 -0.835 0.000 1.478 244 N HN 0.456 nan 8.380 nan 0.000 0.543 245 W N -0.555 120.570 121.300 -0.292 0.000 2.864 245 W HA 0.564 5.217 4.660 -0.013 0.000 0.343 245 W C -0.751 175.897 176.519 0.214 0.000 1.109 245 W CA -1.057 56.354 57.345 0.110 0.000 1.192 245 W CB 0.969 30.485 29.460 0.094 0.000 1.426 245 W HN -0.106 nan 8.180 nan 0.000 0.529 246 R N 2.784 123.545 120.500 0.436 0.000 2.460 246 R HA 0.456 4.789 4.340 -0.013 0.000 0.303 246 R C -2.321 174.156 176.300 0.295 0.000 0.968 246 R CA -1.649 54.574 56.100 0.205 0.000 0.889 246 R CB 1.701 32.113 30.300 0.188 0.000 1.123 246 R HN 0.093 nan 8.270 nan 0.000 0.455 247 P HA 0.025 nan 4.420 nan 0.000 0.270 247 P C -1.024 176.322 177.300 0.076 0.000 1.223 247 P CA -0.169 63.068 63.100 0.229 0.000 0.785 247 P CB 0.604 32.361 31.700 0.095 0.000 0.923 248 A N 2.308 125.153 122.820 0.041 0.000 2.498 248 A HA 0.154 4.466 4.320 -0.013 0.000 0.239 248 A C 0.244 177.805 177.584 -0.037 0.000 1.068 248 A CA 0.157 52.172 52.037 -0.036 0.000 0.766 248 A CB -0.361 18.607 19.000 -0.054 0.000 1.003 248 A HN 0.420 nan 8.150 nan 0.000 0.497 249 Q N 0.940 120.709 119.800 -0.052 0.000 2.257 249 Q HA 0.460 4.792 4.340 -0.013 0.000 0.262 249 Q C -2.499 173.476 176.000 -0.042 0.000 0.997 249 Q CA -2.037 53.745 55.803 -0.034 0.000 0.873 249 Q CB 0.571 29.304 28.738 -0.009 0.000 1.312 249 Q HN 0.473 nan 8.270 nan 0.000 0.450 250 P HA -0.012 nan 4.420 nan 0.000 0.266 250 P C 0.518 177.801 177.300 -0.029 0.000 1.195 250 P CA -0.125 62.956 63.100 -0.032 0.000 0.768 250 P CB 0.555 32.243 31.700 -0.020 0.000 0.838 251 L N 3.409 124.604 121.223 -0.046 0.000 2.156 251 L HA -0.068 4.264 4.340 -0.013 0.000 0.208 251 L C 1.029 177.897 176.870 -0.003 0.000 1.095 251 L CA 1.596 56.409 54.840 -0.045 0.000 0.770 251 L CB -0.781 41.230 42.059 -0.080 0.000 0.914 251 L HN 0.431 nan 8.230 nan 0.000 0.439 252 K N -1.103 119.295 120.400 -0.004 0.000 1.898 252 K HA -0.381 3.931 4.320 -0.013 0.000 0.256 252 K C 0.472 177.082 176.600 0.016 0.000 1.652 252 K CA 1.673 57.966 56.287 0.010 0.000 0.589 252 K CB -1.221 31.292 32.500 0.022 0.000 0.785 252 K HN 0.294 nan 8.250 nan 0.000 0.824 253 N N 1.657 120.374 118.700 0.027 0.000 2.878 253 N HA 0.042 4.774 4.740 -0.013 0.000 0.282 253 N C -0.884 174.653 175.510 0.045 0.000 1.284 253 N CA 0.032 53.100 53.050 0.031 0.000 1.053 253 N CB 0.111 38.616 38.487 0.031 0.000 1.382 253 N HN 0.127 nan 8.380 nan 0.000 0.529 254 R N 0.025 120.553 120.500 0.047 0.000 2.854 254 R HA 0.343 4.675 4.340 -0.013 0.000 0.271 254 R C -0.911 175.423 176.300 0.057 0.000 0.994 254 R CA -0.761 55.384 56.100 0.076 0.000 0.945 254 R CB 1.891 32.268 30.300 0.129 0.000 1.194 254 R HN 0.168 nan 8.270 nan 0.000 0.476 255 Q N 1.678 121.526 119.800 0.080 0.000 2.337 255 Q HA 0.438 4.770 4.340 -0.013 0.000 0.266 255 Q C -1.110 174.951 176.000 0.102 0.000 1.023 255 Q CA -0.624 55.218 55.803 0.065 0.000 0.829 255 Q CB 1.624 30.397 28.738 0.058 0.000 1.306 255 Q HN 0.505 nan 8.270 nan 0.000 0.449 256 I N 3.769 124.380 120.570 0.068 0.000 2.342 256 I HA 0.265 4.427 4.170 -0.013 0.000 0.291 256 I C -0.241 175.959 176.117 0.139 0.000 1.010 256 I CA -0.264 61.106 61.300 0.117 0.000 1.308 256 I CB 1.022 39.022 38.000 0.001 0.000 1.400 256 I HN 0.405 nan 8.210 nan 0.000 0.488 257 K N 5.083 125.595 120.400 0.186 0.000 2.123 257 K HA 0.797 5.110 4.320 -0.013 0.000 0.259 257 K C -0.661 176.027 176.600 0.147 0.000 0.960 257 K CA -0.712 55.645 56.287 0.117 0.000 0.872 257 K CB 2.066 34.611 32.500 0.075 0.000 1.079 257 K HN 0.650 nan 8.250 nan 0.000 0.440 258 A N 0.643 123.461 122.820 -0.004 0.000 2.337 258 A HA 0.302 4.614 4.320 -0.013 0.000 0.329 258 A C 0.564 177.933 177.584 -0.360 0.000 1.146 258 A CA -0.665 51.233 52.037 -0.232 0.000 0.800 258 A CB 1.019 19.705 19.000 -0.523 0.000 1.220 258 A HN 0.770 nan 8.150 nan 0.000 0.472 259 S N 0.525 115.920 115.700 -0.508 0.000 2.593 259 S HA 0.364 4.827 4.470 -0.013 0.000 0.217 259 S C 0.134 174.743 174.600 0.015 0.000 0.966 259 S CA 0.315 58.249 58.200 -0.443 0.000 0.914 259 S CB -0.825 61.782 63.200 -0.988 0.000 0.776 259 S HN 1.232 nan 8.310 nan 0.000 0.523 260 F N -0.012 119.942 119.950 0.006 0.000 2.692 260 F HA 0.857 5.376 4.527 -0.013 0.000 0.320 260 F C -0.894 174.838 175.800 -0.114 0.000 1.123 260 F CA -1.382 56.595 58.000 -0.039 0.000 0.961 260 F CB 1.082 39.971 39.000 -0.185 0.000 1.383 260 F HN 0.052 nan 8.300 nan 0.000 0.483 261 K N 0.000 120.235 120.400 -0.275 0.000 2.780 261 K HA 0.000 4.312 4.320 -0.013 0.000 0.191 261 K CA 0.000 56.084 56.287 -0.338 0.000 0.838 261 K CB 0.000 32.109 32.500 -0.652 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543