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 2nng_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLEXVTWIVL 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 0.000 175.228 175.328 -0.167 0.000 0.993 3 H CA 0.000 56.085 56.048 0.062 0.000 1.023 3 H CB 0.000 29.735 29.762 -0.045 0.000 1.292 4 H N -0.159 119.057 119.070 0.243 0.000 2.885 4 H HA 0.106 4.633 4.556 -0.047 0.000 0.237 4 H C 0.286 175.669 175.328 0.092 0.000 1.229 4 H CA -0.510 55.591 56.048 0.088 0.000 0.947 4 H CB 0.321 30.117 29.762 0.057 0.000 2.223 4 H HN 0.228 nan 8.280 nan 0.000 0.628 5 W N 0.901 122.279 121.300 0.131 0.000 2.161 5 W HA 0.670 5.324 4.660 -0.011 0.000 0.344 5 W C -0.219 176.320 176.519 0.032 0.000 1.262 5 W CA -0.198 57.178 57.345 0.053 0.000 1.270 5 W CB 0.524 29.835 29.460 -0.249 0.000 1.126 5 W HN 0.290 nan 8.180 nan 0.000 0.598 6 G N 0.774 109.742 108.800 0.281 0.000 2.604 6 G HA2 0.347 4.277 3.960 -0.050 0.000 0.242 6 G HA3 0.347 4.277 3.960 -0.050 0.000 0.242 6 G C -1.740 173.136 174.900 -0.040 0.000 1.208 6 G CA -0.649 44.405 45.100 -0.076 0.000 0.912 6 G HN 0.462 nan 8.290 nan 0.000 0.502 7 Y N 0.845 121.161 120.300 0.027 0.000 2.641 7 Y HA 0.459 4.972 4.550 -0.063 0.000 0.248 7 Y C 1.555 177.406 175.900 -0.081 0.000 1.170 7 Y CA -0.215 57.886 58.100 0.002 0.000 1.201 7 Y CB 1.011 39.455 38.460 -0.026 0.000 1.232 7 Y HN 0.646 nan 8.280 nan 0.000 0.537 8 G N 0.505 109.320 108.800 0.025 0.000 2.588 8 G HA2 0.086 4.016 3.960 -0.050 0.000 0.281 8 G HA3 0.086 4.016 3.960 -0.050 0.000 0.281 8 G C 0.980 175.871 174.900 -0.016 0.000 1.236 8 G CA -0.383 44.721 45.100 0.007 0.000 0.969 8 G HN 0.251 nan 8.290 nan 0.000 0.504 9 K N -1.212 119.135 120.400 -0.089 0.000 2.147 9 K HA -0.124 4.166 4.320 -0.050 0.000 0.205 9 K C 1.396 177.879 176.600 -0.196 0.000 1.049 9 K CA 1.381 57.541 56.287 -0.212 0.000 0.936 9 K CB -0.139 32.130 32.500 -0.387 0.000 0.722 9 K HN 0.596 nan 8.250 nan 0.000 0.446 10 H N -0.514 118.565 119.070 0.015 0.000 2.575 10 H HA 0.075 4.599 4.556 -0.053 0.000 0.267 10 H C 0.423 175.457 175.328 -0.489 0.000 0.966 10 H CA 0.692 56.630 56.048 -0.184 0.000 1.165 10 H CB 0.548 30.234 29.762 -0.127 0.000 1.433 10 H HN 0.487 nan 8.280 nan 0.000 0.544 11 N N -0.229 118.436 118.700 -0.058 0.000 2.167 11 N HA 0.064 4.774 4.740 -0.050 0.000 0.234 11 N C 0.825 176.499 175.510 0.274 0.000 1.312 11 N CA 0.048 53.128 53.050 0.050 0.000 0.861 11 N CB -0.010 38.536 38.487 0.099 0.000 1.217 11 N HN 0.039 nan 8.380 nan 0.000 0.504 12 G N 1.186 110.096 108.800 0.184 0.000 2.535 12 G HA2 0.335 4.265 3.960 -0.050 0.000 0.282 12 G HA3 0.335 4.265 3.960 -0.050 0.000 0.282 12 G C -1.535 172.995 174.900 -0.617 0.000 1.350 12 G CA -1.209 43.855 45.100 -0.060 0.000 1.039 12 G HN -0.095 nan 8.290 nan 0.000 0.509 13 P HA -0.110 nan 4.420 nan 0.000 0.217 13 P C 1.490 178.312 177.300 -0.797 0.000 1.148 13 P CA 1.052 63.107 63.100 -1.742 0.000 0.834 13 P CB 0.252 31.286 31.700 -1.109 0.000 0.783 14 E N -1.962 117.960 120.200 -0.462 0.000 2.418 14 E HA -0.124 4.196 4.350 -0.050 0.000 0.197 14 E C 1.505 177.998 176.600 -0.178 0.000 1.026 14 E CA 0.881 57.106 56.400 -0.293 0.000 0.862 14 E CB -0.653 28.855 29.700 -0.319 0.000 0.799 14 E HN 0.543 nan 8.360 nan 0.000 0.518 15 H N -2.091 116.959 119.070 -0.034 0.000 2.648 15 H HA 0.026 4.552 4.556 -0.049 0.000 0.265 15 H C 1.190 176.631 175.328 0.189 0.000 0.961 15 H CA -0.006 56.096 56.048 0.089 0.000 1.185 15 H CB 0.161 29.988 29.762 0.108 0.000 1.449 15 H HN 0.201 nan 8.280 nan 0.000 0.523 16 W N 1.917 123.318 121.300 0.168 0.000 2.374 16 W HA -0.135 4.495 4.660 -0.049 0.000 0.288 16 W C 2.395 179.005 176.519 0.152 0.000 1.218 16 W CA 1.359 58.797 57.345 0.155 0.000 1.245 16 W CB -1.168 28.307 29.460 0.026 0.000 1.126 16 W HN 0.571 nan 8.180 nan 0.000 0.545 17 H N -0.888 118.362 119.070 0.300 0.000 2.489 17 H HA -0.024 4.502 4.556 -0.050 0.000 0.293 17 H C 1.796 177.200 175.328 0.126 0.000 1.066 17 H CA 1.792 57.951 56.048 0.186 0.000 1.305 17 H CB -0.583 29.239 29.762 0.100 0.000 1.386 17 H HN 0.028 nan 8.280 nan 0.000 0.551 18 K N -0.021 120.051 120.400 -0.546 0.000 2.097 18 K HA -0.094 4.196 4.320 -0.050 0.000 0.205 18 K C 1.060 177.548 176.600 -0.187 0.000 1.050 18 K CA 1.404 57.482 56.287 -0.350 0.000 0.938 18 K CB 0.172 32.490 32.500 -0.303 0.000 0.718 18 K HN 0.336 nan 8.250 nan 0.000 0.442 19 D N -0.823 119.453 120.400 -0.207 0.000 2.327 19 D HA 0.038 4.648 4.640 -0.050 0.000 0.205 19 D C -0.358 175.442 176.300 -0.833 0.000 0.989 19 D CA 0.669 54.357 54.000 -0.520 0.000 0.873 19 D CB 0.416 40.814 40.800 -0.671 0.000 0.955 19 D HN 0.014 nan 8.370 nan 0.000 0.515 20 F N 0.462 120.394 119.950 -0.029 0.000 2.660 20 F HA 0.290 4.786 4.527 -0.051 0.000 0.352 20 F C -1.700 174.116 175.800 0.027 0.000 1.257 20 F CA -1.901 56.077 58.000 -0.037 0.000 1.200 20 F CB 1.780 40.711 39.000 -0.115 0.000 1.473 20 F HN -0.211 nan 8.300 nan 0.000 0.561 21 P HA -0.159 nan 4.420 nan 0.000 0.223 21 P C 1.906 179.286 177.300 0.132 0.000 1.144 21 P CA 1.172 64.352 63.100 0.133 0.000 0.783 21 P CB 0.585 32.330 31.700 0.076 0.000 0.771 22 I N -0.538 120.107 120.570 0.125 0.000 2.850 22 I HA -0.199 3.941 4.170 -0.050 0.000 0.266 22 I C 1.975 178.159 176.117 0.111 0.000 1.257 22 I CA 0.581 61.940 61.300 0.099 0.000 1.465 22 I CB -0.207 37.841 38.000 0.081 0.000 1.091 22 I HN -0.112 nan 8.210 nan 0.000 0.467 23 A N 0.520 123.436 122.820 0.161 0.000 2.032 23 A HA -0.239 4.051 4.320 -0.050 0.000 0.221 23 A C 2.032 179.682 177.584 0.110 0.000 1.165 23 A CA 1.556 53.694 52.037 0.168 0.000 0.645 23 A CB -0.372 18.790 19.000 0.270 0.000 0.807 23 A HN 0.465 nan 8.150 nan 0.000 0.453 24 K N -0.127 120.326 120.400 0.089 0.000 2.500 24 K HA 0.213 4.503 4.320 -0.050 0.000 0.206 24 K C 0.938 177.561 176.600 0.038 0.000 1.034 24 K CA 0.091 56.401 56.287 0.037 0.000 1.179 24 K CB 0.345 32.849 32.500 0.006 0.000 0.884 24 K HN 0.424 nan 8.250 nan 0.000 0.493 25 G N 0.818 109.651 108.800 0.054 0.000 2.553 25 G HA2 -0.016 3.914 3.960 -0.050 0.000 0.278 25 G HA3 -0.016 3.914 3.960 -0.050 0.000 0.278 25 G C 0.523 175.451 174.900 0.047 0.000 1.349 25 G CA -0.355 44.776 45.100 0.050 0.000 1.037 25 G HN 0.078 nan 8.290 nan 0.000 0.508 26 E N -0.613 119.616 120.200 0.050 0.000 2.442 26 E HA -0.006 4.314 4.350 -0.050 0.000 0.195 26 E C 1.152 177.795 176.600 0.072 0.000 1.030 26 E CA 0.332 56.763 56.400 0.051 0.000 0.869 26 E CB 0.306 30.033 29.700 0.045 0.000 0.857 26 E HN 0.638 nan 8.360 nan 0.000 0.505 27 R N 0.375 120.929 120.500 0.090 0.000 2.638 27 R HA 0.258 4.568 4.340 -0.050 0.000 0.269 27 R C -0.174 176.222 176.300 0.159 0.000 1.393 27 R CA -0.399 55.782 56.100 0.134 0.000 1.531 27 R CB 0.295 30.676 30.300 0.135 0.000 1.327 27 R HN -0.239 nan 8.270 nan 0.000 0.709 28 Q N 0.839 120.718 119.800 0.132 0.000 2.260 28 Q HA 0.425 4.735 4.340 -0.050 0.000 0.242 28 Q C -0.429 175.659 176.000 0.147 0.000 0.932 28 Q CA -0.202 55.679 55.803 0.129 0.000 0.891 28 Q CB 2.121 30.909 28.738 0.084 0.000 1.222 28 Q HN 0.366 nan 8.270 nan 0.000 0.453 29 S N 1.838 117.616 115.700 0.131 0.000 2.600 29 S HA 0.653 5.093 4.470 -0.050 0.000 0.300 29 S C -2.347 172.212 174.600 -0.069 0.000 1.087 29 S CA -1.131 57.084 58.200 0.026 0.000 0.965 29 S CB 2.051 65.265 63.200 0.024 0.000 1.089 29 S HN 0.445 nan 8.310 nan 0.000 0.496 30 P HA 0.475 nan 4.420 nan 0.000 0.289 30 P C -0.957 176.146 177.300 -0.330 0.000 1.299 30 P CA -0.415 62.311 63.100 -0.623 0.000 0.766 30 P CB 0.504 31.660 31.700 -0.908 0.000 1.226 31 V N -4.397 115.316 119.914 -0.335 0.000 3.130 31 V HA 0.544 4.634 4.120 -0.050 0.000 0.310 31 V C -0.750 175.260 176.094 -0.139 0.000 1.158 31 V CA -1.117 61.047 62.300 -0.227 0.000 1.029 31 V CB 1.464 33.061 31.823 -0.376 0.000 1.057 31 V HN 0.406 nan 8.190 nan 0.000 0.436 32 D N 1.114 121.435 120.400 -0.132 0.000 2.351 32 D HA 0.407 5.017 4.640 -0.050 0.000 0.251 32 D C -0.308 175.885 176.300 -0.179 0.000 1.137 32 D CA -0.036 53.895 54.000 -0.115 0.000 0.879 32 D CB 0.822 41.562 40.800 -0.100 0.000 1.181 32 D HN 0.636 nan 8.370 nan 0.000 0.448 33 I N 3.663 124.102 120.570 -0.218 0.000 2.287 33 I HA 0.117 4.257 4.170 -0.050 0.000 0.290 33 I C 0.219 176.126 176.117 -0.351 0.000 1.069 33 I CA -0.487 60.585 61.300 -0.381 0.000 1.237 33 I CB 0.842 38.451 38.000 -0.652 0.000 1.418 33 I HN 0.349 nan 8.210 nan 0.000 0.481 34 D N 5.600 125.850 120.400 -0.249 0.000 2.365 34 D HA 0.021 4.631 4.640 -0.050 0.000 0.237 34 D C 1.395 177.584 176.300 -0.185 0.000 1.190 34 D CA -0.072 53.828 54.000 -0.167 0.000 0.867 34 D CB 1.383 42.134 40.800 -0.081 0.000 1.050 34 D HN 0.658 nan 8.370 nan 0.000 0.491 35 T N 1.175 115.585 114.554 -0.240 0.000 2.915 35 T HA -0.159 4.161 4.350 -0.050 0.000 0.269 35 T C 1.398 176.011 174.700 -0.146 0.000 1.071 35 T CA 1.127 63.114 62.100 -0.188 0.000 1.132 35 T CB -0.341 68.432 68.868 -0.159 0.000 0.878 35 T HN 0.515 nan 8.240 nan 0.000 0.479 36 H N 0.139 119.230 119.070 0.034 0.000 2.535 36 H HA 0.204 4.730 4.556 -0.050 0.000 0.273 36 H C 2.048 177.388 175.328 0.020 0.000 0.983 36 H CA 1.174 57.243 56.048 0.034 0.000 1.238 36 H CB 0.253 30.027 29.762 0.020 0.000 1.412 36 H HN 0.342 nan 8.280 nan 0.000 0.562 37 T N -0.200 114.407 114.554 0.088 0.000 3.037 37 T HA 0.251 4.571 4.350 -0.050 0.000 0.252 37 T C 1.071 175.791 174.700 0.034 0.000 1.073 37 T CA 0.301 62.430 62.100 0.049 0.000 1.091 37 T CB 0.048 68.927 68.868 0.019 0.000 0.935 37 T HN 0.345 nan 8.240 nan 0.000 0.488 38 A N 2.024 124.861 122.820 0.028 0.000 2.498 38 A HA 0.373 4.663 4.320 -0.050 0.000 0.239 38 A C 0.272 177.897 177.584 0.068 0.000 1.068 38 A CA 0.122 52.197 52.037 0.063 0.000 0.766 38 A CB 0.107 19.188 19.000 0.134 0.000 1.003 38 A HN 0.311 nan 8.150 nan 0.000 0.497 39 K N 1.762 122.198 120.400 0.060 0.000 2.244 39 K HA 0.343 4.633 4.320 -0.050 0.000 0.260 39 K C -1.046 175.569 176.600 0.024 0.000 0.951 39 K CA -0.650 55.662 56.287 0.042 0.000 0.826 39 K CB 0.834 33.350 32.500 0.027 0.000 1.108 39 K HN 0.676 nan 8.250 nan 0.000 0.433 40 Y N 3.077 123.306 120.300 -0.118 0.000 2.620 40 Y HA 0.008 4.528 4.550 -0.051 0.000 0.330 40 Y C -0.505 175.336 175.900 -0.098 0.000 1.186 40 Y CA 0.202 58.201 58.100 -0.169 0.000 1.467 40 Y CB 0.534 38.894 38.460 -0.167 0.000 1.262 40 Y HN 0.535 nan 8.280 nan 0.000 0.550 41 D N 8.597 128.613 120.400 -0.639 0.000 2.461 41 D HA 0.309 4.919 4.640 -0.050 0.000 0.240 41 D C -2.211 173.645 176.300 -0.741 0.000 1.094 41 D CA -2.442 51.232 54.000 -0.543 0.000 0.868 41 D CB 1.727 42.388 40.800 -0.232 0.000 1.062 41 D HN 0.327 nan 8.370 nan 0.000 0.530 42 P HA -0.073 nan 4.420 nan 0.000 0.230 42 P C 1.156 178.330 177.300 -0.210 0.000 1.158 42 P CA 0.569 63.396 63.100 -0.455 0.000 0.769 42 P CB 0.146 31.685 31.700 -0.268 0.000 0.807 43 S N -1.154 114.437 115.700 -0.181 0.000 2.489 43 S HA -0.004 4.436 4.470 -0.050 0.000 0.228 43 S C 0.855 175.420 174.600 -0.057 0.000 0.995 43 S CA -0.022 58.124 58.200 -0.090 0.000 0.934 43 S CB -1.200 61.961 63.200 -0.066 0.000 0.771 43 S HN 0.041 nan 8.310 nan 0.000 0.522 44 L N 2.567 123.748 121.223 -0.070 0.000 2.455 44 L HA 0.223 4.533 4.340 -0.050 0.000 0.272 44 L C 0.433 177.318 176.870 0.026 0.000 1.174 44 L CA -0.165 54.681 54.840 0.009 0.000 0.869 44 L CB 0.411 42.493 42.059 0.039 0.000 1.130 44 L HN 0.218 nan 8.230 nan 0.000 0.474 45 K N 3.700 124.124 120.400 0.041 0.000 2.098 45 K HA 0.449 4.739 4.320 -0.050 0.000 0.244 45 K C -2.358 174.279 176.600 0.062 0.000 1.014 45 K CA -1.856 54.450 56.287 0.033 0.000 0.917 45 K CB -0.033 32.474 32.500 0.011 0.000 1.072 45 K HN 0.261 nan 8.250 nan 0.000 0.477 46 P HA -0.038 nan 4.420 nan 0.000 0.266 46 P C -0.798 176.522 177.300 0.033 0.000 1.195 46 P CA -0.308 62.826 63.100 0.057 0.000 0.768 46 P CB 0.329 32.041 31.700 0.020 0.000 0.838 47 L N 2.615 123.867 121.223 0.049 0.000 2.416 47 L HA 0.305 4.615 4.340 -0.050 0.000 0.272 47 L C 0.260 177.068 176.870 -0.104 0.000 1.161 47 L CA 0.631 55.425 54.840 -0.078 0.000 0.845 47 L CB 0.439 42.415 42.059 -0.138 0.000 1.119 47 L HN 0.254 nan 8.230 nan 0.000 0.464 48 S N 4.299 119.909 115.700 -0.149 0.000 2.669 48 S HA 0.575 5.015 4.470 -0.050 0.000 0.315 48 S C -1.016 173.449 174.600 -0.225 0.000 1.106 48 S CA -0.693 57.416 58.200 -0.150 0.000 1.107 48 S CB 0.619 63.753 63.200 -0.111 0.000 0.990 48 S HN 0.383 nan 8.310 nan 0.000 0.471 49 V N 5.230 124.976 119.914 -0.281 0.000 2.318 49 V HA 0.442 4.531 4.120 -0.050 0.000 0.271 49 V C -0.070 175.780 176.094 -0.408 0.000 1.030 49 V CA -0.488 61.523 62.300 -0.481 0.000 0.844 49 V CB 1.187 32.647 31.823 -0.604 0.000 1.015 49 V HN 0.875 nan 8.190 nan 0.000 0.460 50 S N 5.090 120.617 115.700 -0.289 0.000 2.426 50 S HA 0.439 4.879 4.470 -0.050 0.000 0.236 50 S C -0.192 174.479 174.600 0.119 0.000 1.368 50 S CA -0.378 57.771 58.200 -0.086 0.000 1.154 50 S CB 0.153 63.329 63.200 -0.040 0.000 1.037 50 S HN 0.656 nan 8.310 nan 0.000 0.481 51 Y N 0.716 120.999 120.300 -0.028 0.000 2.507 51 Y HA 0.159 4.680 4.550 -0.048 0.000 0.254 51 Y C 1.690 177.588 175.900 -0.004 0.000 1.171 51 Y CA -1.405 56.682 58.100 -0.022 0.000 1.238 51 Y CB -0.436 38.007 38.460 -0.028 0.000 1.148 51 Y HN 0.505 nan 8.280 nan 0.000 0.525 52 D N 0.123 120.602 120.400 0.132 0.000 2.158 52 D HA -0.173 4.437 4.640 -0.050 0.000 0.197 52 D C 1.342 177.685 176.300 0.072 0.000 0.995 52 D CA 1.469 55.516 54.000 0.078 0.000 0.846 52 D CB 0.371 41.197 40.800 0.042 0.000 0.941 52 D HN 0.080 nan 8.370 nan 0.000 0.456 53 Q N -0.150 119.697 119.800 0.078 0.000 2.201 53 Q HA 0.335 4.645 4.340 -0.050 0.000 0.217 53 Q C -0.287 175.769 176.000 0.092 0.000 0.860 53 Q CA -0.146 55.699 55.803 0.070 0.000 0.984 53 Q CB 0.771 29.542 28.738 0.054 0.000 1.095 53 Q HN 0.303 nan 8.270 nan 0.000 0.477 54 A N 1.037 123.922 122.820 0.108 0.000 2.511 54 A HA 0.249 4.539 4.320 -0.050 0.000 0.242 54 A C 0.110 177.840 177.584 0.242 0.000 1.069 54 A CA 0.497 52.624 52.037 0.150 0.000 0.763 54 A CB 0.259 19.298 19.000 0.065 0.000 1.001 54 A HN 0.103 nan 8.150 nan 0.000 0.498 55 T N 2.596 117.346 114.554 0.326 0.000 3.060 55 T HA 0.417 4.737 4.350 -0.050 0.000 0.367 55 T C 0.260 175.057 174.700 0.161 0.000 1.229 55 T CA -0.036 62.190 62.100 0.209 0.000 1.104 55 T CB 0.278 69.224 68.868 0.130 0.000 1.083 55 T HN 0.940 nan 8.240 nan 0.000 0.524 56 S N 3.004 118.681 115.700 -0.038 0.000 2.592 56 S HA 0.513 4.953 4.470 -0.050 0.000 0.271 56 S C 0.818 175.281 174.600 -0.230 0.000 1.326 56 S CA -0.749 57.133 58.200 -0.531 0.000 1.024 56 S CB 0.885 63.803 63.200 -0.471 0.000 0.921 56 S HN 0.575 nan 8.310 nan 0.000 0.527 57 L N 0.355 121.437 121.223 -0.236 0.000 2.641 57 L HA 0.493 4.803 4.340 -0.050 0.000 0.207 57 L C 1.122 177.967 176.870 -0.042 0.000 1.049 57 L CA -0.021 54.762 54.840 -0.095 0.000 0.866 57 L CB 0.260 42.279 42.059 -0.065 0.000 1.264 57 L HN 0.728 nan 8.230 nan 0.000 0.483 58 R N -0.110 120.357 120.500 -0.056 0.000 2.692 58 R HA 0.534 4.844 4.340 -0.050 0.000 0.269 58 R C -2.055 174.187 176.300 -0.096 0.000 1.030 58 R CA -0.559 55.525 56.100 -0.026 0.000 0.882 58 R CB 2.763 33.035 30.300 -0.047 0.000 1.250 58 R HN -0.024 nan 8.270 nan 0.000 0.465 59 I N 3.575 124.061 120.570 -0.140 0.000 2.509 59 I HA 0.475 4.615 4.170 -0.050 0.000 0.293 59 I C -1.725 174.299 176.117 -0.156 0.000 1.020 59 I CA -1.109 60.032 61.300 -0.265 0.000 1.088 59 I CB 1.758 39.401 38.000 -0.595 0.000 1.267 59 I HN 0.561 nan 8.210 nan 0.000 0.430 60 L N 8.053 129.221 121.223 -0.092 0.000 2.410 60 L HA 0.513 4.823 4.340 -0.050 0.000 0.270 60 L C -1.109 175.773 176.870 0.019 0.000 0.983 60 L CA -0.304 54.509 54.840 -0.044 0.000 0.822 60 L CB 1.679 43.716 42.059 -0.037 0.000 1.285 60 L HN 0.577 nan 8.230 nan 0.000 0.409 61 N N 2.919 121.624 118.700 0.009 0.000 2.406 61 N HA 0.127 4.837 4.740 -0.050 0.000 0.251 61 N C -0.133 175.387 175.510 0.016 0.000 1.069 61 N CA -0.131 52.948 53.050 0.049 0.000 0.947 61 N CB 0.658 39.157 38.487 0.020 0.000 1.111 61 N HN 0.773 nan 8.380 nan 0.000 0.497 62 N N 3.044 121.758 118.700 0.024 0.000 2.268 62 N HA 0.152 4.862 4.740 -0.050 0.000 0.204 62 N C 1.030 176.445 175.510 -0.158 0.000 1.124 62 N CA 0.264 53.301 53.050 -0.023 0.000 0.838 62 N CB 0.040 38.550 38.487 0.037 0.000 0.994 62 N HN 0.635 nan 8.380 nan 0.000 0.489 63 G N -0.253 108.468 108.800 -0.131 0.000 2.199 63 G HA2 -0.312 3.618 3.960 -0.050 0.000 0.254 63 G HA3 -0.312 3.618 3.960 -0.050 0.000 0.254 63 G C 0.639 175.373 174.900 -0.277 0.000 0.982 63 G CA 0.623 45.574 45.100 -0.248 0.000 0.632 63 G HN 0.559 nan 8.290 nan 0.000 0.529 64 H N -0.703 118.453 119.070 0.143 0.000 2.926 64 H HA 0.651 5.213 4.556 0.011 0.000 0.249 64 H C 1.305 176.754 175.328 0.202 0.000 0.963 64 H CA 1.329 57.520 56.048 0.239 0.000 1.158 64 H CB 0.774 30.624 29.762 0.145 0.000 1.445 64 H HN 1.101 nan 8.280 nan 0.000 0.452 65 A N 0.793 123.730 122.820 0.196 0.000 2.588 65 A HA 0.506 4.796 4.320 -0.050 0.000 0.309 65 A C -1.789 175.898 177.584 0.173 0.000 1.173 65 A CA -0.690 51.406 52.037 0.098 0.000 0.631 65 A CB 0.372 19.334 19.000 -0.062 0.000 1.364 65 A HN 0.107 nan 8.150 nan 0.000 0.526 66 F N -0.089 119.961 119.950 0.167 0.000 2.532 66 F HA 0.770 5.254 4.527 -0.071 0.000 0.321 66 F C -0.571 175.246 175.800 0.029 0.000 1.089 66 F CA -0.851 57.166 58.000 0.028 0.000 0.926 66 F CB 1.349 40.301 39.000 -0.080 0.000 1.168 66 F HN 0.481 nan 8.300 nan 0.000 0.459 67 N N 1.810 120.563 118.700 0.087 0.000 2.372 67 N HA 0.543 5.253 4.740 -0.050 0.000 0.291 67 N C -1.599 173.827 175.510 -0.139 0.000 1.024 67 N CA -1.024 52.010 53.050 -0.026 0.000 0.873 67 N CB 2.583 41.051 38.487 -0.031 0.000 1.206 67 N HN 0.439 nan 8.380 nan 0.000 0.486 68 V N 2.321 121.998 119.914 -0.396 0.000 2.385 68 V HA 0.158 4.248 4.120 -0.050 0.000 0.269 68 V C 0.011 175.864 176.094 -0.402 0.000 1.043 68 V CA -0.303 61.640 62.300 -0.595 0.000 0.906 68 V CB 0.607 31.737 31.823 -1.155 0.000 0.995 68 V HN 0.665 nan 8.190 nan 0.000 0.467 69 E N 4.178 124.197 120.200 -0.302 0.000 2.204 69 E HA 0.610 4.930 4.350 -0.050 0.000 0.276 69 E C -1.304 175.105 176.600 -0.317 0.000 0.974 69 E CA -0.395 55.915 56.400 -0.150 0.000 0.815 69 E CB 1.782 31.425 29.700 -0.095 0.000 1.119 69 E HN 0.494 nan 8.360 nan 0.000 0.393 70 F N 0.636 120.584 119.950 -0.003 0.000 2.538 70 F HA 0.173 4.670 4.527 -0.050 0.000 0.325 70 F C 0.315 176.143 175.800 0.047 0.000 1.066 70 F CA -1.074 56.944 58.000 0.029 0.000 0.946 70 F CB 1.262 40.273 39.000 0.019 0.000 1.199 70 F HN 0.305 nan 8.300 nan 0.000 0.473 71 D N 1.730 122.260 120.400 0.217 0.000 2.338 71 D HA 0.064 4.674 4.640 -0.050 0.000 0.255 71 D C -0.052 176.367 176.300 0.199 0.000 1.237 71 D CA -0.075 54.025 54.000 0.167 0.000 0.883 71 D CB 0.372 41.242 40.800 0.117 0.000 1.087 71 D HN 0.523 nan 8.370 nan 0.000 0.485 72 D N 0.979 121.512 120.400 0.222 0.000 2.559 72 D HA -0.050 4.560 4.640 -0.050 0.000 0.234 72 D C 0.938 177.405 176.300 0.279 0.000 1.226 72 D CA -0.213 53.945 54.000 0.263 0.000 0.830 72 D CB -0.334 40.733 40.800 0.446 0.000 1.028 72 D HN 0.190 nan 8.370 nan 0.000 0.492 73 S N -1.111 114.704 115.700 0.192 0.000 2.561 73 S HA 0.023 4.463 4.470 -0.050 0.000 0.225 73 S C 0.665 175.343 174.600 0.130 0.000 0.977 73 S CA 0.085 58.385 58.200 0.165 0.000 0.926 73 S CB -0.099 63.169 63.200 0.113 0.000 0.769 73 S HN 0.320 nan 8.310 nan 0.000 0.533 74 Q N -0.341 119.521 119.800 0.103 0.000 2.590 74 Q HA 0.309 4.619 4.340 -0.050 0.000 0.295 74 Q C -1.872 174.140 176.000 0.020 0.000 0.973 74 Q CA -0.936 54.902 55.803 0.058 0.000 0.768 74 Q CB 0.970 29.737 28.738 0.049 0.000 1.479 74 Q HN 0.025 nan 8.270 nan 0.000 0.419 75 D N 1.735 122.128 120.400 -0.010 0.000 2.662 75 D HA 0.023 4.633 4.640 -0.050 0.000 0.228 75 D C 0.311 176.611 176.300 0.000 0.000 1.093 75 D CA 0.330 54.309 54.000 -0.035 0.000 1.075 75 D CB 0.443 41.213 40.800 -0.049 0.000 1.122 75 D HN 0.160 nan 8.370 nan 0.000 0.475 76 K N 0.017 120.429 120.400 0.021 0.000 2.314 76 K HA 0.159 4.449 4.320 -0.050 0.000 0.198 76 K C 0.553 177.186 176.600 0.055 0.000 1.045 76 K CA 0.223 56.538 56.287 0.046 0.000 0.988 76 K CB 0.721 33.264 32.500 0.072 0.000 0.783 76 K HN 0.194 nan 8.250 nan 0.000 0.484 77 A N 1.044 123.891 122.820 0.045 0.000 2.497 77 A HA 0.500 4.790 4.320 -0.050 0.000 0.280 77 A C -0.665 177.001 177.584 0.137 0.000 1.065 77 A CA -0.741 51.352 52.037 0.092 0.000 0.781 77 A CB 0.871 19.797 19.000 -0.123 0.000 1.289 77 A HN -0.064 nan 8.150 nan 0.000 0.415 78 V N 0.087 120.118 119.914 0.195 0.000 3.078 78 V HA 0.935 5.025 4.120 -0.050 0.000 0.311 78 V C -1.190 174.936 176.094 0.053 0.000 1.138 78 V CA -1.025 61.345 62.300 0.116 0.000 1.007 78 V CB 1.803 33.627 31.823 0.003 0.000 1.045 78 V HN 1.122 nan 8.190 nan 0.000 0.432 79 L N 2.453 123.634 121.223 -0.071 0.000 2.341 79 L HA 0.843 5.153 4.340 -0.050 0.000 0.278 79 L C -0.289 176.476 176.870 -0.175 0.000 1.005 79 L CA 0.095 54.770 54.840 -0.276 0.000 0.818 79 L CB 1.423 43.058 42.059 -0.706 0.000 1.259 79 L HN 0.978 nan 8.230 nan 0.000 0.418 80 K N 2.789 123.083 120.400 -0.177 0.000 2.499 80 K HA 0.868 5.158 4.320 -0.050 0.000 0.277 80 K C -0.322 176.193 176.600 -0.142 0.000 1.025 80 K CA -0.676 55.543 56.287 -0.112 0.000 0.900 80 K CB 1.595 34.055 32.500 -0.066 0.000 1.494 80 K HN 0.877 nan 8.250 nan 0.000 0.442 81 G N -0.054 108.690 108.800 -0.095 0.000 2.645 81 G HA2 0.076 4.005 3.960 -0.050 0.000 0.239 81 G HA3 0.076 4.005 3.960 -0.050 0.000 0.239 81 G C 0.514 175.349 174.900 -0.109 0.000 1.331 81 G CA 0.091 45.143 45.100 -0.081 0.000 0.890 81 G HN 1.351 nan 8.290 nan 0.000 0.572 82 G N -0.675 108.093 108.800 -0.053 0.000 2.611 82 G HA2 -0.090 3.840 3.960 -0.050 0.000 0.301 82 G HA3 -0.090 3.840 3.960 -0.050 0.000 0.301 82 G C -0.291 174.615 174.900 0.010 0.000 1.233 82 G CA 1.821 46.918 45.100 -0.004 0.000 0.993 82 G HN 1.585 nan 8.290 nan 0.000 0.553 83 P HA 0.239 nan 4.420 nan 0.000 0.249 83 P C 0.670 177.937 177.300 -0.056 0.000 1.229 83 P CA 0.328 63.422 63.100 -0.010 0.000 0.788 83 P CB 0.017 31.718 31.700 0.001 0.000 1.072 84 L N 0.902 122.059 121.223 -0.110 0.000 2.326 84 L HA 0.329 4.639 4.340 -0.050 0.000 0.278 84 L C 0.535 177.416 176.870 0.019 0.000 1.092 84 L CA -0.617 54.170 54.840 -0.088 0.000 0.810 84 L CB 0.431 42.352 42.059 -0.231 0.000 1.153 84 L HN -0.150 nan 8.230 nan 0.000 0.439 85 D N 2.280 122.736 120.400 0.093 0.000 2.280 85 D HA 0.571 5.181 4.640 -0.050 0.000 0.236 85 D C 0.359 176.715 176.300 0.094 0.000 1.082 85 D CA 0.670 54.711 54.000 0.069 0.000 0.834 85 D CB 1.363 42.191 40.800 0.047 0.000 1.100 85 D HN 0.747 nan 8.370 nan 0.000 0.486 86 G N 2.820 111.639 108.800 0.032 0.000 2.568 86 G HA2 -0.084 3.846 3.960 -0.050 0.000 0.222 86 G HA3 -0.084 3.846 3.960 -0.050 0.000 0.222 86 G C -0.595 174.315 174.900 0.018 0.000 1.321 86 G CA -0.159 44.925 45.100 -0.025 0.000 0.893 86 G HN 0.731 nan 8.290 nan 0.000 0.569 87 T N 0.620 115.118 114.554 -0.094 0.000 2.824 87 T HA 0.632 4.952 4.350 -0.050 0.000 0.282 87 T C -1.347 173.239 174.700 -0.190 0.000 0.993 87 T CA -0.106 61.949 62.100 -0.075 0.000 0.967 87 T CB 1.446 70.237 68.868 -0.128 0.000 0.960 87 T HN 0.538 nan 8.240 nan 0.000 0.441 88 Y N 1.569 121.755 120.300 -0.191 0.000 2.350 88 Y HA 0.519 5.038 4.550 -0.052 0.000 0.338 88 Y C 0.510 176.293 175.900 -0.195 0.000 0.961 88 Y CA -1.108 56.874 58.100 -0.197 0.000 1.100 88 Y CB 1.413 39.785 38.460 -0.147 0.000 1.179 88 Y HN 0.415 nan 8.280 nan 0.000 0.454 89 R N 3.014 123.318 120.500 -0.327 0.000 2.297 89 R HA 0.436 4.746 4.340 -0.050 0.000 0.308 89 R C -0.971 175.238 176.300 -0.152 0.000 1.029 89 R CA -0.995 54.895 56.100 -0.350 0.000 0.929 89 R CB 0.704 30.506 30.300 -0.830 0.000 1.046 89 R HN 0.701 nan 8.270 nan 0.000 0.461 90 L N 5.714 126.919 121.223 -0.031 0.000 2.462 90 L HA 0.081 4.391 4.340 -0.050 0.000 0.272 90 L C 0.477 177.298 176.870 -0.083 0.000 1.166 90 L CA 0.867 55.552 54.840 -0.258 0.000 0.880 90 L CB 0.674 42.432 42.059 -0.501 0.000 1.142 90 L HN 0.853 nan 8.230 nan 0.000 0.473 91 I N 2.538 123.130 120.570 0.037 0.000 3.718 91 I HA 0.169 4.309 4.170 -0.050 0.000 0.297 91 I C -0.257 175.985 176.117 0.208 0.000 1.220 91 I CA 0.040 61.472 61.300 0.219 0.000 1.381 91 I CB 0.300 38.511 38.000 0.352 0.000 1.238 91 I HN 0.887 nan 8.210 nan 0.000 0.448 92 Q N 0.371 120.258 119.800 0.145 0.000 2.633 92 Q HA 0.393 4.703 4.340 -0.050 0.000 0.289 92 Q C -1.229 174.885 176.000 0.190 0.000 0.940 92 Q CA -0.826 55.097 55.803 0.200 0.000 0.785 92 Q CB 1.395 30.189 28.738 0.093 0.000 1.467 92 Q HN 0.162 nan 8.270 nan 0.000 0.401 93 F N -1.252 118.808 119.950 0.183 0.000 2.611 93 F HA 0.929 5.430 4.527 -0.044 0.000 0.324 93 F C -0.653 175.145 175.800 -0.003 0.000 1.061 93 F CA -0.621 57.380 58.000 0.002 0.000 0.954 93 F CB 1.897 40.856 39.000 -0.069 0.000 1.301 93 F HN 0.884 nan 8.300 nan 0.000 0.482 94 H N -0.937 118.183 119.070 0.084 0.000 2.918 94 H HA 0.606 5.135 4.556 -0.044 0.000 0.303 94 H C -2.310 172.817 175.328 -0.334 0.000 1.380 94 H CA -1.179 54.775 56.048 -0.158 0.000 1.134 94 H CB 1.538 31.218 29.762 -0.137 0.000 1.842 94 H HN 0.654 nan 8.280 nan 0.000 0.533 95 F N -0.122 119.771 119.950 -0.095 0.000 2.611 95 F HA 0.496 4.989 4.527 -0.057 0.000 0.324 95 F C 0.188 176.017 175.800 0.048 0.000 1.061 95 F CA -0.687 57.355 58.000 0.069 0.000 0.954 95 F CB 1.838 41.002 39.000 0.274 0.000 1.301 95 F HN 0.412 nan 8.300 nan 0.000 0.482 96 H N -0.032 119.364 119.070 0.544 0.000 2.572 96 H HA 0.431 4.960 4.556 -0.045 0.000 0.359 96 H C -1.436 174.232 175.328 0.567 0.000 1.134 96 H CA -0.927 55.343 56.048 0.370 0.000 1.187 96 H CB 2.281 32.206 29.762 0.272 0.000 1.597 96 H HN 0.832 nan 8.280 nan 0.000 0.524 97 W N 1.054 122.596 121.300 0.404 0.000 2.988 97 W HA 0.650 5.270 4.660 -0.067 0.000 0.355 97 W C -0.923 175.798 176.519 0.336 0.000 1.233 97 W CA -1.326 56.213 57.345 0.324 0.000 1.176 97 W CB 0.491 30.162 29.460 0.352 0.000 1.477 97 W HN 0.715 nan 8.180 nan 0.000 0.582 98 G N -0.187 108.894 108.800 0.468 0.000 2.601 98 G HA2 0.427 4.357 3.960 -0.050 0.000 0.317 98 G HA3 0.427 4.357 3.960 -0.050 0.000 0.317 98 G C 0.290 175.415 174.900 0.375 0.000 1.246 98 G CA -0.401 44.922 45.100 0.372 0.000 1.012 98 G HN 0.943 nan 8.290 nan 0.000 0.494 99 S N -1.420 114.457 115.700 0.294 0.000 2.470 99 S HA 0.277 4.716 4.470 -0.050 0.000 0.225 99 S C 0.730 175.436 174.600 0.177 0.000 1.006 99 S CA 0.147 58.485 58.200 0.230 0.000 0.934 99 S CB -0.226 63.089 63.200 0.192 0.000 0.778 99 S HN 0.315 nan 8.310 nan 0.000 0.517 100 L N 0.462 121.780 121.223 0.158 0.000 2.409 100 L HA 0.463 4.773 4.340 -0.050 0.000 0.255 100 L C -0.219 176.703 176.870 0.086 0.000 1.027 100 L CA -0.871 54.032 54.840 0.104 0.000 0.834 100 L CB 1.701 43.811 42.059 0.084 0.000 1.426 100 L HN -0.158 nan 8.230 nan 0.000 0.411 101 D N 0.915 121.346 120.400 0.051 0.000 2.312 101 D HA -0.053 4.557 4.640 -0.050 0.000 0.211 101 D C 1.667 177.970 176.300 0.005 0.000 0.964 101 D CA 1.018 55.038 54.000 0.033 0.000 0.877 101 D CB 0.138 40.947 40.800 0.014 0.000 0.924 101 D HN 0.788 nan 8.370 nan 0.000 0.515 102 G N 0.062 108.858 108.800 -0.006 0.000 3.026 102 G HA2 -0.022 3.908 3.960 -0.050 0.000 0.208 102 G HA3 -0.022 3.908 3.960 -0.050 0.000 0.208 102 G C 0.438 175.286 174.900 -0.086 0.000 1.169 102 G CA 0.004 45.076 45.100 -0.047 0.000 0.788 102 G HN 0.342 nan 8.290 nan 0.000 0.533 103 Q N -3.388 116.363 119.800 -0.081 0.000 2.575 103 Q HA 0.585 4.895 4.340 -0.050 0.000 0.290 103 Q C 0.060 175.910 176.000 -0.250 0.000 0.963 103 Q CA -0.497 55.160 55.803 -0.244 0.000 0.783 103 Q CB 1.413 30.051 28.738 -0.167 0.000 1.467 103 Q HN 0.393 nan 8.270 nan 0.000 0.402 104 G N 0.569 108.966 108.800 -0.671 0.000 3.211 104 G HA2 -0.164 3.766 3.960 -0.050 0.000 0.202 104 G HA3 -0.164 3.766 3.960 -0.050 0.000 0.202 104 G C 0.077 174.817 174.900 -0.268 0.000 1.035 104 G CA 0.087 44.952 45.100 -0.391 0.000 0.846 104 G HN 1.143 nan 8.290 nan 0.000 0.464 105 S N 0.542 116.140 115.700 -0.170 0.000 2.593 105 S HA 0.573 5.013 4.470 -0.050 0.000 0.269 105 S C 0.864 175.463 174.600 -0.002 0.000 1.334 105 S CA 0.662 58.921 58.200 0.098 0.000 1.015 105 S CB 2.006 65.426 63.200 0.367 0.000 0.912 105 S HN 0.383 nan 8.310 nan 0.000 0.541 106 E N 0.882 121.182 120.200 0.166 0.000 2.057 106 E HA 0.027 4.347 4.350 -0.050 0.000 0.191 106 E C -0.063 176.528 176.600 -0.016 0.000 0.959 106 E CA 0.437 56.887 56.400 0.084 0.000 0.828 106 E CB -0.288 29.406 29.700 -0.010 0.000 0.800 106 E HN 0.789 nan 8.360 nan 0.000 0.460 107 H N 0.837 120.008 119.070 0.168 0.000 2.771 107 H HA 0.077 4.603 4.556 -0.051 0.000 0.364 107 H C 0.164 175.645 175.328 0.255 0.000 1.133 107 H CA 0.650 56.812 56.048 0.190 0.000 1.423 107 H CB 0.695 30.606 29.762 0.248 0.000 1.425 107 H HN 0.072 nan 8.280 nan 0.000 0.606 108 T N -1.144 113.531 114.554 0.201 0.000 2.916 108 T HA 0.626 4.946 4.350 -0.050 0.000 0.292 108 T C -0.852 173.821 174.700 -0.045 0.000 1.055 108 T CA -1.035 61.078 62.100 0.021 0.000 1.009 108 T CB 1.303 70.136 68.868 -0.058 0.000 1.118 108 T HN 0.280 nan 8.240 nan 0.000 0.497 109 V N 2.357 122.182 119.914 -0.149 0.000 2.376 109 V HA 0.356 4.445 4.120 -0.050 0.000 0.287 109 V C -0.574 175.420 176.094 -0.166 0.000 1.015 109 V CA -0.673 61.511 62.300 -0.192 0.000 0.834 109 V CB 0.821 32.562 31.823 -0.136 0.000 1.001 109 V HN 1.115 nan 8.190 nan 0.000 0.428 110 D N 4.682 124.985 120.400 -0.161 0.000 2.708 110 D HA -0.183 4.427 4.640 -0.050 0.000 0.236 110 D C 1.042 177.285 176.300 -0.095 0.000 1.146 110 D CA 1.000 54.936 54.000 -0.106 0.000 0.662 110 D CB -0.471 40.285 40.800 -0.074 0.000 1.059 110 D HN 0.833 nan 8.370 nan 0.000 0.428 111 K N -2.762 117.575 120.400 -0.105 0.000 3.547 111 K HA -0.254 4.036 4.320 -0.050 0.000 0.309 111 K C 0.564 177.085 176.600 -0.132 0.000 1.324 111 K CA 1.238 57.467 56.287 -0.097 0.000 0.988 111 K CB -1.366 31.092 32.500 -0.069 0.000 1.261 111 K HN 0.574 nan 8.250 nan 0.000 0.444 112 K N 2.501 122.793 120.400 -0.180 0.000 2.379 112 K HA 0.113 4.403 4.320 -0.050 0.000 0.284 112 K C -0.435 175.974 176.600 -0.319 0.000 1.044 112 K CA 0.154 56.277 56.287 -0.273 0.000 0.974 112 K CB 0.480 32.757 32.500 -0.371 0.000 0.962 112 K HN -0.011 nan 8.250 nan 0.000 0.474 113 K N 3.758 123.973 120.400 -0.309 0.000 2.211 113 K HA 0.165 4.455 4.320 -0.050 0.000 0.275 113 K C -0.814 175.582 176.600 -0.340 0.000 1.024 113 K CA -0.551 55.565 56.287 -0.285 0.000 0.887 113 K CB 0.815 33.133 32.500 -0.303 0.000 1.084 113 K HN 0.389 nan 8.250 nan 0.000 0.463 114 Y N 0.205 120.385 120.300 -0.200 0.000 2.295 114 Y HA 0.108 4.627 4.550 -0.051 0.000 0.331 114 Y C 1.514 177.387 175.900 -0.045 0.000 1.311 114 Y CA -0.088 57.950 58.100 -0.104 0.000 1.430 114 Y CB 0.887 39.323 38.460 -0.040 0.000 1.339 114 Y HN 0.733 nan 8.280 nan 0.000 0.552 115 A N 1.007 123.943 122.820 0.194 0.000 2.015 115 A HA 0.357 4.647 4.320 -0.050 0.000 0.219 115 A C 0.814 178.525 177.584 0.211 0.000 1.163 115 A CA 1.544 53.662 52.037 0.135 0.000 0.646 115 A CB -0.521 18.541 19.000 0.104 0.000 0.806 115 A HN 0.766 nan 8.150 nan 0.000 0.448 116 A N -1.742 121.252 122.820 0.290 0.000 2.540 116 A HA 0.661 4.951 4.320 -0.050 0.000 0.291 116 A C -1.067 176.767 177.584 0.416 0.000 1.083 116 A CA -0.224 52.049 52.037 0.394 0.000 0.650 116 A CB 0.689 19.951 19.000 0.435 0.000 1.292 116 A HN 0.215 nan 8.150 nan 0.000 0.435 117 E N 0.008 120.471 120.200 0.439 0.000 2.291 117 E HA 0.492 4.812 4.350 -0.050 0.000 0.276 117 E C -2.007 174.686 176.600 0.154 0.000 0.896 117 E CA -0.658 55.910 56.400 0.280 0.000 0.774 117 E CB 1.734 31.576 29.700 0.237 0.000 1.227 117 E HN 0.771 nan 8.360 nan 0.000 0.413 118 L N 4.772 126.013 121.223 0.031 0.000 2.292 118 L HA 0.392 4.702 4.340 -0.050 0.000 0.284 118 L C -1.396 175.378 176.870 -0.160 0.000 1.065 118 L CA 0.012 54.668 54.840 -0.306 0.000 0.806 118 L CB 0.766 42.653 42.059 -0.287 0.000 1.175 118 L HN 0.615 nan 8.230 nan 0.000 0.431 119 H N 5.686 124.587 119.070 -0.282 0.000 2.638 119 H HA 0.438 4.963 4.556 -0.052 0.000 0.317 119 H C -0.977 174.223 175.328 -0.214 0.000 1.006 119 H CA -0.871 55.064 56.048 -0.188 0.000 1.222 119 H CB 1.254 30.886 29.762 -0.216 0.000 1.419 119 H HN 0.501 nan 8.280 nan 0.000 0.489 120 L N 4.703 125.962 121.223 0.060 0.000 2.255 120 L HA 0.246 4.556 4.340 -0.050 0.000 0.289 120 L C -0.403 176.432 176.870 -0.059 0.000 1.046 120 L CA -0.640 54.215 54.840 0.025 0.000 0.816 120 L CB 1.007 43.134 42.059 0.113 0.000 1.197 120 L HN 0.363 nan 8.230 nan 0.000 0.427 121 V N 2.926 122.764 119.914 -0.126 0.000 2.407 121 V HA 0.383 4.473 4.120 -0.050 0.000 0.278 121 V C -0.502 175.500 176.094 -0.152 0.000 1.037 121 V CA -0.638 61.653 62.300 -0.016 0.000 0.900 121 V CB 0.949 32.878 31.823 0.176 0.000 0.983 121 V HN 0.642 nan 8.190 nan 0.000 0.459 122 H N 3.284 122.454 119.070 0.167 0.000 2.768 122 H HA 0.630 5.158 4.556 -0.047 0.000 0.371 122 H C -0.820 174.729 175.328 0.368 0.000 1.151 122 H CA -0.695 55.469 56.048 0.195 0.000 1.165 122 H CB 1.579 31.401 29.762 0.101 0.000 1.722 122 H HN 0.787 nan 8.280 nan 0.000 0.543 123 W N 1.280 122.792 121.300 0.353 0.000 2.666 123 W HA 0.443 5.073 4.660 -0.051 0.000 0.334 123 W C -0.716 175.801 176.519 -0.004 0.000 1.051 123 W CA -0.907 56.566 57.345 0.212 0.000 1.224 123 W CB 0.956 30.531 29.460 0.192 0.000 1.405 123 W HN 0.459 nan 8.180 nan 0.000 0.513 124 N N 3.029 121.702 118.700 -0.046 0.000 2.431 124 N HA 0.018 4.728 4.740 -0.050 0.000 0.265 124 N C 0.533 175.914 175.510 -0.215 0.000 1.184 124 N CA 0.478 53.139 53.050 -0.647 0.000 0.943 124 N CB 0.918 39.029 38.487 -0.627 0.000 1.080 124 N HN 0.534 nan 8.380 nan 0.000 0.477 128 Y N 1.522 121.865 120.300 0.072 0.000 2.458 128 Y HA 0.374 4.893 4.550 -0.051 0.000 0.256 128 Y C 1.760 177.705 175.900 0.076 0.000 1.159 128 Y CA 0.401 58.533 58.100 0.053 0.000 1.261 128 Y CB 1.174 39.643 38.460 0.015 0.000 1.119 128 Y HN 0.434 nan 8.280 nan 0.000 0.524 129 G N 0.729 109.712 108.800 0.303 0.000 2.458 129 G HA2 -0.348 3.582 3.960 -0.050 0.000 0.237 129 G HA3 -0.348 3.582 3.960 -0.050 0.000 0.237 129 G C -0.056 174.868 174.900 0.040 0.000 1.113 129 G CA 0.746 45.987 45.100 0.234 0.000 0.655 129 G HN 0.521 nan 8.290 nan 0.000 0.513 130 D N -2.168 118.073 120.400 -0.266 0.000 2.599 130 D HA 0.566 5.176 4.640 -0.050 0.000 0.252 130 D C 0.544 176.359 176.300 -0.809 0.000 1.232 130 D CA -0.427 53.125 54.000 -0.746 0.000 0.819 130 D CB 0.056 40.659 40.800 -0.328 0.000 1.401 130 D HN 0.170 nan 8.370 nan 0.000 0.429 131 F N 1.024 120.284 119.950 -1.150 0.000 2.126 131 F HA 0.049 4.549 4.527 -0.044 0.000 0.299 131 F C 2.173 177.782 175.800 -0.317 0.000 1.096 131 F CA 2.417 59.992 58.000 -0.708 0.000 1.255 131 F CB -0.292 38.359 39.000 -0.582 0.000 0.997 131 F HN 0.541 nan 8.300 nan 0.000 0.479 132 G N 0.167 108.913 108.800 -0.090 0.000 2.422 132 G HA2 -0.224 3.706 3.960 -0.050 0.000 0.218 132 G HA3 -0.224 3.706 3.960 -0.050 0.000 0.218 132 G C 1.756 176.560 174.900 -0.159 0.000 1.146 132 G CA 0.619 45.673 45.100 -0.077 0.000 0.769 132 G HN 0.190 nan 8.290 nan 0.000 0.547 133 K N 0.734 121.035 120.400 -0.165 0.000 2.167 133 K HA 0.163 4.453 4.320 -0.050 0.000 0.203 133 K C 2.864 179.321 176.600 -0.239 0.000 1.052 133 K CA 0.932 57.127 56.287 -0.153 0.000 0.956 133 K CB -0.461 31.997 32.500 -0.069 0.000 0.735 133 K HN 0.254 nan 8.250 nan 0.000 0.451 134 A N 1.498 124.182 122.820 -0.226 0.000 1.933 134 A HA -0.115 4.175 4.320 -0.050 0.000 0.218 134 A C 2.037 179.415 177.584 -0.343 0.000 1.175 134 A CA 1.705 53.611 52.037 -0.218 0.000 0.628 134 A CB -0.629 18.349 19.000 -0.036 0.000 0.814 134 A HN 0.161 nan 8.150 nan 0.000 0.444 135 V N -2.743 116.924 119.914 -0.412 0.000 3.602 135 V HA 0.060 4.150 4.120 -0.050 0.000 0.289 135 V C 1.026 176.984 176.094 -0.226 0.000 1.265 135 V CA 1.097 63.196 62.300 -0.335 0.000 1.202 135 V CB -0.931 30.675 31.823 -0.361 0.000 1.012 135 V HN 0.590 nan 8.190 nan 0.000 0.431 136 Q N -0.022 119.629 119.800 -0.249 0.000 2.282 136 Q HA 0.285 4.595 4.340 -0.050 0.000 0.206 136 Q C -0.159 175.695 176.000 -0.243 0.000 0.878 136 Q CA -0.020 55.661 55.803 -0.204 0.000 0.944 136 Q CB 0.572 29.202 28.738 -0.180 0.000 1.100 136 Q HN 0.640 nan 8.270 nan 0.000 0.509 137 Q N 0.332 119.943 119.800 -0.314 0.000 2.365 137 Q HA 0.239 4.549 4.340 -0.050 0.000 0.269 137 Q C -1.993 173.914 176.000 -0.155 0.000 1.061 137 Q CA -2.123 53.477 55.803 -0.338 0.000 0.816 137 Q CB 1.430 29.714 28.738 -0.757 0.000 1.325 137 Q HN -0.072 nan 8.270 nan 0.000 0.446 138 P HA -0.074 nan 4.420 nan 0.000 0.233 138 P C -0.022 177.298 177.300 0.032 0.000 1.167 138 P CA 0.928 64.021 63.100 -0.011 0.000 0.770 138 P CB 0.445 32.149 31.700 0.007 0.000 0.837 139 D N -1.227 119.222 120.400 0.083 0.000 2.670 139 D HA 0.143 4.753 4.640 -0.050 0.000 0.255 139 D C 1.485 177.958 176.300 0.288 0.000 1.286 139 D CA -0.545 53.564 54.000 0.181 0.000 0.830 139 D CB -0.803 40.125 40.800 0.213 0.000 1.065 139 D HN -0.012 nan 8.370 nan 0.000 0.486 140 G N 0.203 109.094 108.800 0.152 0.000 2.421 140 G HA2 0.123 4.053 3.960 -0.050 0.000 0.217 140 G HA3 0.123 4.053 3.960 -0.050 0.000 0.217 140 G C 0.629 175.675 174.900 0.242 0.000 1.143 140 G CA 0.337 45.533 45.100 0.161 0.000 0.784 140 G HN 0.304 nan 8.290 nan 0.000 0.541 141 L N -0.483 120.871 121.223 0.218 0.000 2.333 141 L HA 0.755 5.065 4.340 -0.050 0.000 0.263 141 L C -0.696 176.228 176.870 0.089 0.000 1.014 141 L CA -1.171 53.796 54.840 0.212 0.000 0.820 141 L CB 2.503 44.572 42.059 0.018 0.000 1.352 141 L HN 0.022 nan 8.230 nan 0.000 0.421 142 A N 1.723 124.540 122.820 -0.005 0.000 2.359 142 A HA 0.769 5.058 4.320 -0.050 0.000 0.303 142 A C -1.204 176.241 177.584 -0.232 0.000 1.066 142 A CA -0.453 51.365 52.037 -0.365 0.000 0.730 142 A CB 1.698 20.223 19.000 -0.792 0.000 1.211 142 A HN 0.334 nan 8.150 nan 0.000 0.439 143 V N 3.235 122.839 119.914 -0.517 0.000 2.409 143 V HA 0.387 4.477 4.120 -0.050 0.000 0.291 143 V C -0.567 175.330 176.094 -0.329 0.000 1.020 143 V CA -0.519 61.474 62.300 -0.513 0.000 0.848 143 V CB 1.373 32.491 31.823 -1.175 0.000 0.990 143 V HN 0.812 nan 8.190 nan 0.000 0.430 144 L N 5.302 126.498 121.223 -0.046 0.000 2.261 144 L HA 0.776 5.085 4.340 -0.050 0.000 0.289 144 L C 0.583 177.524 176.870 0.118 0.000 1.059 144 L CA 0.407 55.254 54.840 0.011 0.000 0.816 144 L CB 0.673 42.760 42.059 0.047 0.000 1.191 144 L HN 0.706 nan 8.230 nan 0.000 0.431 145 G N 6.401 115.302 108.800 0.168 0.000 2.343 145 G HA2 0.645 4.574 3.960 -0.050 0.000 0.319 145 G HA3 0.645 4.574 3.960 -0.050 0.000 0.319 145 G C -0.931 173.932 174.900 -0.063 0.000 1.126 145 G CA -0.452 44.777 45.100 0.215 0.000 0.889 145 G HN 0.596 nan 8.290 nan 0.000 0.457 146 I N 1.665 122.174 120.570 -0.101 0.000 2.478 146 I HA 0.292 4.432 4.170 -0.050 0.000 0.287 146 I C -0.833 175.190 176.117 -0.157 0.000 1.042 146 I CA -0.661 60.549 61.300 -0.151 0.000 1.067 146 I CB 2.052 40.031 38.000 -0.037 0.000 1.233 146 I HN 0.240 nan 8.210 nan 0.000 0.431 147 F N 5.844 125.755 119.950 -0.064 0.000 2.418 147 F HA 0.363 4.860 4.527 -0.051 0.000 0.341 147 F C 0.003 175.729 175.800 -0.123 0.000 1.120 147 F CA -0.296 57.575 58.000 -0.215 0.000 1.232 147 F CB 0.563 39.049 39.000 -0.856 0.000 1.175 147 F HN 0.157 nan 8.300 nan 0.000 0.569 148 L N 3.231 124.582 121.223 0.213 0.000 2.341 148 L HA 0.435 4.745 4.340 -0.050 0.000 0.278 148 L C -0.284 176.725 176.870 0.232 0.000 1.005 148 L CA -0.765 54.185 54.840 0.185 0.000 0.818 148 L CB 1.662 43.835 42.059 0.190 0.000 1.259 148 L HN 0.583 nan 8.230 nan 0.000 0.418 149 K N 1.906 122.425 120.400 0.198 0.000 2.208 149 K HA 0.806 5.096 4.320 -0.050 0.000 0.247 149 K C -1.161 175.492 176.600 0.088 0.000 0.953 149 K CA -0.898 55.510 56.287 0.201 0.000 0.837 149 K CB 2.024 34.667 32.500 0.238 0.000 1.131 149 K HN 0.176 nan 8.250 nan 0.000 0.431 150 V N 1.804 121.751 119.914 0.055 0.000 2.432 150 V HA 0.497 4.586 4.120 -0.050 0.000 0.275 150 V C 0.501 176.603 176.094 0.014 0.000 1.043 150 V CA 0.575 62.882 62.300 0.011 0.000 0.925 150 V CB 0.420 32.240 31.823 -0.004 0.000 0.985 150 V HN 1.112 nan 8.190 nan 0.000 0.466 151 G N 3.579 112.382 108.800 0.005 0.000 3.074 151 G HA2 0.266 4.196 3.960 -0.050 0.000 0.127 151 G HA3 0.266 4.196 3.960 -0.050 0.000 0.127 151 G C -0.050 174.850 174.900 0.000 0.000 1.216 151 G CA 0.280 45.384 45.100 0.007 0.000 1.390 151 G HN 0.813 nan 8.290 nan 0.000 0.676 152 S N 0.634 116.337 115.700 0.006 0.000 2.579 152 S HA 0.616 5.055 4.470 -0.050 0.000 0.275 152 S C 0.622 175.222 174.600 0.000 0.000 1.345 152 S CA 0.455 58.657 58.200 0.003 0.000 1.031 152 S CB 1.212 64.417 63.200 0.008 0.000 0.892 152 S HN 1.785 nan 8.310 nan 0.000 0.529 153 A N 1.362 124.181 122.820 -0.002 0.000 2.483 153 A HA 0.414 4.704 4.320 -0.050 0.000 0.238 153 A C 0.339 177.931 177.584 0.013 0.000 1.070 153 A CA -0.344 51.691 52.037 -0.003 0.000 0.770 153 A CB -0.098 18.901 19.000 -0.002 0.000 1.008 153 A HN 0.805 nan 8.150 nan 0.000 0.497 154 K N 2.682 123.095 120.400 0.021 0.000 2.268 154 K HA 0.435 4.725 4.320 -0.050 0.000 0.276 154 K C -2.213 174.427 176.600 0.067 0.000 1.080 154 K CA -2.142 54.174 56.287 0.049 0.000 0.910 154 K CB 1.022 33.562 32.500 0.068 0.000 1.163 154 K HN 0.290 nan 8.250 nan 0.000 0.465 155 P HA -0.088 nan 4.420 nan 0.000 0.216 155 P C 0.895 178.260 177.300 0.108 0.000 1.150 155 P CA 1.054 64.194 63.100 0.068 0.000 0.837 155 P CB 0.254 31.983 31.700 0.047 0.000 0.786 156 G N -0.661 108.210 108.800 0.120 0.000 2.559 156 G HA2 -0.171 3.759 3.960 -0.050 0.000 0.216 156 G HA3 -0.171 3.759 3.960 -0.050 0.000 0.216 156 G C 1.276 176.383 174.900 0.346 0.000 1.126 156 G CA 0.127 45.329 45.100 0.170 0.000 0.778 156 G HN 0.225 nan 8.290 nan 0.000 0.543 157 L N -0.203 121.192 121.223 0.287 0.000 2.446 157 L HA 0.274 4.584 4.340 -0.050 0.000 0.219 157 L C 2.489 179.520 176.870 0.268 0.000 1.116 157 L CA 1.041 56.077 54.840 0.326 0.000 0.844 157 L CB 0.031 42.214 42.059 0.206 0.000 0.970 157 L HN 0.190 nan 8.230 nan 0.000 0.457 158 Q N 0.055 119.979 119.800 0.207 0.000 2.124 158 Q HA -0.188 4.122 4.340 -0.050 0.000 0.202 158 Q C 2.069 178.176 176.000 0.177 0.000 0.977 158 Q CA 1.690 57.580 55.803 0.144 0.000 0.850 158 Q CB -0.056 28.742 28.738 0.099 0.000 0.901 158 Q HN 0.405 nan 8.270 nan 0.000 0.429 159 K N -0.789 119.776 120.400 0.274 0.000 2.152 159 K HA -0.107 4.182 4.320 -0.050 0.000 0.206 159 K C 1.939 178.743 176.600 0.340 0.000 1.048 159 K CA 1.384 57.856 56.287 0.308 0.000 0.933 159 K CB -0.095 32.639 32.500 0.390 0.000 0.721 159 K HN 0.119 nan 8.250 nan 0.000 0.447 160 V N 0.942 121.022 119.914 0.277 0.000 2.270 160 V HA -0.209 3.881 4.120 -0.050 0.000 0.245 160 V C 2.345 178.361 176.094 -0.131 0.000 1.043 160 V CA 1.397 63.690 62.300 -0.013 0.000 1.014 160 V CB -0.333 31.518 31.823 0.046 0.000 0.645 160 V HN 0.045 nan 8.190 nan 0.000 0.447 161 V N 0.329 120.238 119.914 -0.008 0.000 2.332 161 V HA -0.283 3.807 4.120 -0.050 0.000 0.248 161 V C 2.194 178.244 176.094 -0.073 0.000 1.055 161 V CA 2.251 64.526 62.300 -0.041 0.000 1.038 161 V CB -0.693 31.139 31.823 0.016 0.000 0.651 161 V HN 0.577 nan 8.190 nan 0.000 0.450 162 D N -0.829 119.565 120.400 -0.010 0.000 2.310 162 D HA -0.077 4.533 4.640 -0.050 0.000 0.212 162 D C 1.817 178.099 176.300 -0.031 0.000 0.965 162 D CA 0.853 54.850 54.000 -0.006 0.000 0.879 162 D CB 0.266 41.091 40.800 0.041 0.000 0.921 162 D HN 0.376 nan 8.370 nan 0.000 0.510 163 V N 0.389 120.261 119.914 -0.070 0.000 3.590 163 V HA 0.038 4.128 4.120 -0.050 0.000 0.265 163 V C 2.020 177.982 176.094 -0.221 0.000 1.239 163 V CA 0.257 62.493 62.300 -0.106 0.000 1.117 163 V CB 0.006 31.788 31.823 -0.069 0.000 0.818 163 V HN 0.119 nan 8.190 nan 0.000 0.451 164 L N -0.388 120.658 121.223 -0.295 0.000 2.191 164 L HA -0.131 4.179 4.340 -0.050 0.000 0.212 164 L C 2.186 178.929 176.870 -0.210 0.000 1.103 164 L CA 1.510 56.137 54.840 -0.355 0.000 0.769 164 L CB -0.636 41.174 42.059 -0.415 0.000 0.908 164 L HN 0.312 nan 8.230 nan 0.000 0.438 165 D N -0.150 120.166 120.400 -0.140 0.000 2.265 165 D HA -0.145 4.465 4.640 -0.050 0.000 0.208 165 D C 2.227 178.477 176.300 -0.084 0.000 0.977 165 D CA 1.488 55.433 54.000 -0.092 0.000 0.871 165 D CB 0.128 40.890 40.800 -0.063 0.000 0.925 165 D HN 0.351 nan 8.370 nan 0.000 0.485 166 S N -0.386 115.256 115.700 -0.097 0.000 2.575 166 S HA 0.019 4.459 4.470 -0.050 0.000 0.215 166 S C 1.261 175.807 174.600 -0.089 0.000 0.966 166 S CA -0.341 57.813 58.200 -0.077 0.000 0.911 166 S CB -0.344 62.818 63.200 -0.063 0.000 0.780 166 S HN 0.391 nan 8.310 nan 0.000 0.514 167 I N -2.260 118.237 120.570 -0.122 0.000 3.083 167 I HA 0.512 4.652 4.170 -0.050 0.000 0.336 167 I C 0.927 176.988 176.117 -0.093 0.000 1.497 167 I CA -0.759 60.474 61.300 -0.113 0.000 0.936 167 I CB 0.524 38.431 38.000 -0.154 0.000 1.671 167 I HN -0.060 nan 8.210 nan 0.000 0.535 168 K N 1.658 122.015 120.400 -0.072 0.000 2.097 168 K HA -0.049 4.240 4.320 -0.050 0.000 0.206 168 K C 0.714 177.296 176.600 -0.029 0.000 1.049 168 K CA 1.895 58.150 56.287 -0.053 0.000 0.933 168 K CB 0.109 32.585 32.500 -0.039 0.000 0.717 168 K HN 0.711 nan 8.250 nan 0.000 0.442 169 T N -1.638 112.902 114.554 -0.025 0.000 2.932 169 T HA 0.243 4.563 4.350 -0.050 0.000 0.289 169 T C -0.690 174.002 174.700 -0.014 0.000 1.039 169 T CA -1.109 60.985 62.100 -0.011 0.000 1.024 169 T CB 1.888 70.751 68.868 -0.009 0.000 1.090 169 T HN 0.085 nan 8.240 nan 0.000 0.496 170 K N 0.274 120.667 120.400 -0.010 0.000 2.491 170 K HA 0.295 4.585 4.320 -0.050 0.000 0.279 170 K C 1.402 177.981 176.600 -0.034 0.000 1.026 170 K CA 1.356 57.626 56.287 -0.030 0.000 1.070 170 K CB -0.713 31.758 32.500 -0.049 0.000 0.887 170 K HN 1.154 nan 8.250 nan 0.000 0.481 171 G N 3.132 111.910 108.800 -0.036 0.000 2.217 171 G HA2 -0.254 3.676 3.960 -0.050 0.000 0.246 171 G HA3 -0.254 3.676 3.960 -0.050 0.000 0.246 171 G C -0.247 174.635 174.900 -0.031 0.000 0.990 171 G CA 0.062 45.142 45.100 -0.033 0.000 0.627 171 G HN 0.601 nan 8.290 nan 0.000 0.522 172 K N 1.241 121.621 120.400 -0.033 0.000 2.270 172 K HA 0.545 4.835 4.320 -0.050 0.000 0.276 172 K C 0.411 176.983 176.600 -0.047 0.000 1.023 172 K CA 0.590 56.854 56.287 -0.038 0.000 0.955 172 K CB 1.232 33.706 32.500 -0.042 0.000 0.975 172 K HN 0.546 nan 8.250 nan 0.000 0.471 173 S N 0.057 115.728 115.700 -0.048 0.000 2.627 173 S HA 0.840 5.280 4.470 -0.050 0.000 0.283 173 S C -1.270 173.297 174.600 -0.054 0.000 1.127 173 S CA -1.020 57.145 58.200 -0.058 0.000 0.863 173 S CB 2.160 65.332 63.200 -0.047 0.000 1.121 173 S HN 0.658 nan 8.310 nan 0.000 0.479 174 A N 0.655 123.440 122.820 -0.058 0.000 2.549 174 A HA 0.652 4.942 4.320 -0.050 0.000 0.297 174 A C -0.892 176.700 177.584 0.013 0.000 1.061 174 A CA -0.696 51.325 52.037 -0.027 0.000 0.690 174 A CB 1.229 20.208 19.000 -0.035 0.000 1.287 174 A HN 0.926 nan 8.150 nan 0.000 0.402 175 D N 0.169 120.589 120.400 0.033 0.000 2.472 175 D HA 0.136 4.746 4.640 -0.050 0.000 0.237 175 D C -1.240 175.158 176.300 0.162 0.000 1.141 175 D CA 1.036 55.070 54.000 0.056 0.000 0.875 175 D CB 0.278 41.094 40.800 0.026 0.000 1.192 175 D HN 0.345 nan 8.370 nan 0.000 0.450 176 F N 2.841 122.738 119.950 -0.089 0.000 2.577 176 F HA 0.086 4.590 4.527 -0.039 0.000 0.359 176 F C -0.123 175.634 175.800 -0.072 0.000 1.535 176 F CA -0.476 57.468 58.000 -0.093 0.000 1.093 176 F CB 0.334 39.238 39.000 -0.160 0.000 1.613 176 F HN 0.136 nan 8.300 nan 0.000 0.558 177 T N -1.580 112.887 114.554 -0.145 0.000 2.882 177 T HA 0.247 4.567 4.350 -0.050 0.000 0.287 177 T C 0.640 175.240 174.700 -0.167 0.000 1.014 177 T CA -0.357 61.667 62.100 -0.127 0.000 1.049 177 T CB 1.018 69.847 68.868 -0.065 0.000 1.001 177 T HN 0.391 nan 8.240 nan 0.000 0.525 178 N N -0.695 117.955 118.700 -0.084 0.000 2.747 178 N HA -0.178 4.532 4.740 -0.050 0.000 0.249 178 N C -0.841 174.636 175.510 -0.056 0.000 1.107 178 N CA 0.428 53.445 53.050 -0.055 0.000 0.707 178 N CB -1.514 36.936 38.487 -0.061 0.000 1.054 178 N HN 0.731 nan 8.380 nan 0.000 0.555 179 F N 1.859 121.699 119.950 -0.183 0.000 2.404 179 F HA 0.303 4.804 4.527 -0.042 0.000 0.345 179 F C 0.436 176.315 175.800 0.133 0.000 1.110 179 F CA -0.873 57.075 58.000 -0.087 0.000 1.130 179 F CB 0.802 39.723 39.000 -0.132 0.000 1.129 179 F HN -0.119 nan 8.300 nan 0.000 0.500 180 D N 8.496 128.430 120.400 -0.775 0.000 2.412 180 D HA 0.277 4.886 4.640 -0.050 0.000 0.224 180 D C -1.816 174.184 176.300 -0.499 0.000 1.093 180 D CA -2.513 51.240 54.000 -0.411 0.000 0.850 180 D CB 1.518 42.158 40.800 -0.267 0.000 1.046 180 D HN 0.287 nan 8.370 nan 0.000 0.507 181 P HA -0.048 nan 4.420 nan 0.000 0.230 181 P C 1.022 178.389 177.300 0.112 0.000 1.158 181 P CA 0.293 63.470 63.100 0.128 0.000 0.769 181 P CB 0.436 32.205 31.700 0.114 0.000 0.807 182 R N -0.051 120.515 120.500 0.109 0.000 2.152 182 R HA -0.026 4.284 4.340 -0.050 0.000 0.232 182 R C 2.419 178.740 176.300 0.035 0.000 1.117 182 R CA 1.324 57.487 56.100 0.106 0.000 0.981 182 R CB -1.021 29.320 30.300 0.068 0.000 0.870 182 R HN 0.234 nan 8.270 nan 0.000 0.451 183 G N 0.185 108.975 108.800 -0.017 0.000 2.776 183 G HA2 -0.081 3.849 3.960 -0.050 0.000 0.209 183 G HA3 -0.081 3.849 3.960 -0.050 0.000 0.209 183 G C 1.094 176.035 174.900 0.070 0.000 1.145 183 G CA 0.098 45.200 45.100 0.004 0.000 0.791 183 G HN 0.180 nan 8.290 nan 0.000 0.530 184 L N -0.114 121.159 121.223 0.084 0.000 2.693 184 L HA 0.388 4.697 4.340 -0.050 0.000 0.235 184 L C 0.471 177.377 176.870 0.060 0.000 1.127 184 L CA -0.184 54.715 54.840 0.099 0.000 0.914 184 L CB 0.164 42.260 42.059 0.062 0.000 1.193 184 L HN 0.060 nan 8.230 nan 0.000 0.502 185 L N 1.338 122.587 121.223 0.043 0.000 2.375 185 L HA 0.372 4.682 4.340 -0.050 0.000 0.271 185 L C -1.899 174.978 176.870 0.011 0.000 1.107 185 L CA -1.849 53.002 54.840 0.018 0.000 0.806 185 L CB 0.459 42.517 42.059 -0.003 0.000 1.146 185 L HN -0.159 nan 8.230 nan 0.000 0.447 186 P HA 0.143 nan 4.420 nan 0.000 0.279 186 P C 0.028 177.316 177.300 -0.021 0.000 1.282 186 P CA -0.431 62.666 63.100 -0.005 0.000 0.788 186 P CB 0.997 32.691 31.700 -0.011 0.000 1.139 187 E N -0.658 119.527 120.200 -0.025 0.000 2.051 187 E HA -0.075 4.245 4.350 -0.050 0.000 0.192 187 E C 0.783 177.355 176.600 -0.047 0.000 0.991 187 E CA 1.091 57.471 56.400 -0.033 0.000 0.799 187 E CB -0.188 29.492 29.700 -0.032 0.000 0.748 187 E HN 0.314 nan 8.360 nan 0.000 0.449 188 S N -0.232 115.431 115.700 -0.062 0.000 2.554 188 S HA 0.230 4.670 4.470 -0.050 0.000 0.278 188 S C 0.456 175.009 174.600 -0.077 0.000 1.242 188 S CA -0.501 57.648 58.200 -0.084 0.000 1.051 188 S CB 0.647 63.769 63.200 -0.130 0.000 0.986 188 S HN 0.149 nan 8.310 nan 0.000 0.502 189 L N 2.789 123.977 121.223 -0.059 0.000 2.700 189 L HA 0.271 4.581 4.340 -0.050 0.000 0.234 189 L C -0.130 176.770 176.870 0.049 0.000 1.156 189 L CA -0.253 54.578 54.840 -0.015 0.000 0.946 189 L CB -0.084 41.970 42.059 -0.009 0.000 1.216 189 L HN 0.528 nan 8.230 nan 0.000 0.493 190 D N 1.476 121.831 120.400 -0.075 0.000 2.533 190 D HA 0.106 4.716 4.640 -0.050 0.000 0.236 190 D C -0.439 175.763 176.300 -0.163 0.000 1.137 190 D CA 0.898 54.777 54.000 -0.201 0.000 0.867 190 D CB 0.416 40.863 40.800 -0.588 0.000 1.170 190 D HN 0.151 nan 8.370 nan 0.000 0.474 191 Y N -0.633 119.600 120.300 -0.110 0.000 2.625 191 Y HA 0.625 5.145 4.550 -0.050 0.000 0.338 191 Y C -1.412 174.466 175.900 -0.035 0.000 1.123 191 Y CA -1.475 56.569 58.100 -0.093 0.000 1.046 191 Y CB 0.996 39.451 38.460 -0.009 0.000 1.299 191 Y HN 0.218 nan 8.280 nan 0.000 0.464 192 W N 1.009 122.571 121.300 0.436 0.000 2.578 192 W HA 0.639 5.269 4.660 -0.051 0.000 0.346 192 W C -0.697 176.076 176.519 0.423 0.000 1.075 192 W CA -0.766 56.780 57.345 0.335 0.000 1.233 192 W CB 2.262 31.882 29.460 0.266 0.000 1.358 192 W HN 0.732 nan 8.180 nan 0.000 0.574 193 T N 2.160 117.069 114.554 0.593 0.000 2.916 193 T HA 0.647 4.966 4.350 -0.050 0.000 0.305 193 T C -1.710 173.253 174.700 0.438 0.000 1.119 193 T CA -0.236 62.131 62.100 0.445 0.000 1.008 193 T CB 1.381 70.454 68.868 0.343 0.000 1.129 193 T HN 0.340 nan 8.240 nan 0.000 0.480 194 Y N 1.742 122.177 120.300 0.226 0.000 2.677 194 Y HA 0.776 5.295 4.550 -0.051 0.000 0.334 194 Y C -3.287 172.743 175.900 0.215 0.000 1.196 194 Y CA -2.529 55.682 58.100 0.186 0.000 1.059 194 Y CB 0.617 39.174 38.460 0.160 0.000 1.315 194 Y HN 0.398 nan 8.280 nan 0.000 0.455 195 P HA 0.527 nan 4.420 nan 0.000 0.293 195 P C -0.480 176.900 177.300 0.134 0.000 1.300 195 P CA 0.353 63.482 63.100 0.048 0.000 0.792 195 P CB 1.913 33.678 31.700 0.108 0.000 0.925 196 G N 1.713 110.587 108.800 0.124 0.000 3.003 196 G HA2 0.644 4.574 3.960 -0.050 0.000 0.243 196 G HA3 0.644 4.574 3.960 -0.050 0.000 0.243 196 G C -1.023 174.049 174.900 0.286 0.000 1.176 196 G CA -0.377 44.910 45.100 0.313 0.000 0.812 196 G HN 0.645 nan 8.290 nan 0.000 0.584 197 S N -1.349 114.594 115.700 0.405 0.000 2.697 197 S HA 0.712 5.152 4.470 -0.050 0.000 0.289 197 S C -0.479 174.350 174.600 0.381 0.000 1.149 197 S CA -0.759 57.605 58.200 0.273 0.000 0.850 197 S CB 1.126 64.433 63.200 0.179 0.000 1.151 197 S HN 0.649 nan 8.310 nan 0.000 0.491 198 L N 1.627 122.968 121.223 0.198 0.000 2.483 198 L HA 0.217 4.527 4.340 -0.050 0.000 0.276 198 L C 1.780 178.768 176.870 0.196 0.000 1.213 198 L CA 0.147 55.107 54.840 0.200 0.000 0.843 198 L CB 0.405 42.498 42.059 0.056 0.000 1.107 198 L HN 1.091 nan 8.230 nan 0.000 0.487 199 T N -3.361 111.349 114.554 0.261 0.000 3.086 199 T HA 0.069 4.388 4.350 -0.050 0.000 0.250 199 T C 0.564 175.349 174.700 0.142 0.000 1.074 199 T CA 0.154 62.382 62.100 0.213 0.000 0.988 199 T CB -0.244 68.757 68.868 0.220 0.000 0.988 199 T HN 0.745 nan 8.240 nan 0.000 0.530 200 T N -1.080 113.409 114.554 -0.108 0.000 2.916 200 T HA 0.641 4.961 4.350 -0.050 0.000 0.292 200 T C -3.363 170.698 174.700 -1.065 0.000 1.055 200 T CA -2.525 59.157 62.100 -0.697 0.000 1.009 200 T CB 1.626 70.155 68.868 -0.565 0.000 1.118 200 T HN -0.230 nan 8.240 nan 0.000 0.497 201 P HA 0.114 nan 4.420 nan 0.000 0.263 201 P C -1.756 174.854 177.300 -1.150 0.000 1.175 201 P CA -0.905 61.027 63.100 -1.947 0.000 0.761 201 P CB 0.093 29.930 31.700 -3.105 0.000 0.794 202 P HA 0.111 nan 4.420 nan 0.000 0.253 202 P C 0.182 177.246 177.300 -0.395 0.000 1.260 202 P CA 0.167 62.870 63.100 -0.662 0.000 0.800 202 P CB 0.020 31.598 31.700 -0.204 0.000 1.162 203 L N -2.699 118.304 121.223 -0.366 0.000 4.040 203 L HA -0.199 4.110 4.340 -0.050 0.000 0.410 203 L C 0.290 177.132 176.870 -0.046 0.000 1.187 203 L CA 0.070 54.808 54.840 -0.170 0.000 0.956 203 L CB -2.213 39.769 42.059 -0.130 0.000 2.022 203 L HN 0.084 nan 8.230 nan 0.000 0.897 204 L N 0.623 121.815 121.223 -0.051 0.000 2.453 204 L HA 0.118 4.428 4.340 -0.050 0.000 0.272 204 L C 1.237 178.112 176.870 0.009 0.000 1.182 204 L CA 0.465 55.292 54.840 -0.022 0.000 0.858 204 L CB 0.433 42.462 42.059 -0.049 0.000 1.120 204 L HN 0.163 nan 8.230 nan 0.000 0.474 208 T N 4.047 118.442 114.554 -0.265 0.000 2.723 208 T HA 0.324 4.644 4.350 -0.050 0.000 0.297 208 T C -0.414 174.038 174.700 -0.413 0.000 0.925 208 T CA 0.120 62.060 62.100 -0.267 0.000 1.030 208 T CB 0.157 68.881 68.868 -0.241 0.000 0.905 208 T HN 0.497 nan 8.240 nan 0.000 0.502 209 W N 3.631 124.704 121.300 -0.378 0.000 2.272 209 W HA 0.533 5.161 4.660 -0.054 0.000 0.318 209 W C 0.055 176.436 176.519 -0.230 0.000 1.255 209 W CA -0.732 56.399 57.345 -0.357 0.000 1.200 209 W CB 0.490 29.588 29.460 -0.603 0.000 1.170 209 W HN 0.458 nan 8.180 nan 0.000 0.549 210 I N 4.580 125.173 120.570 0.038 0.000 2.448 210 I HA 0.218 4.358 4.170 -0.050 0.000 0.281 210 I C -0.859 175.319 176.117 0.102 0.000 1.027 210 I CA -0.873 60.419 61.300 -0.013 0.000 1.111 210 I CB 0.986 38.802 38.000 -0.308 0.000 1.236 210 I HN -0.083 nan 8.210 nan 0.000 0.452 211 V N 7.002 127.052 119.914 0.228 0.000 2.357 211 V HA 0.381 4.471 4.120 -0.050 0.000 0.284 211 V C 0.334 176.577 176.094 0.247 0.000 1.018 211 V CA -0.605 61.793 62.300 0.163 0.000 0.841 211 V CB 1.691 33.581 31.823 0.112 0.000 0.991 211 V HN 0.503 nan 8.190 nan 0.000 0.437 212 L N 4.217 125.487 121.223 0.078 0.000 2.426 212 L HA 0.256 4.566 4.340 -0.050 0.000 0.271 212 L C 1.697 178.619 176.870 0.085 0.000 1.169 212 L CA -0.001 54.867 54.840 0.047 0.000 0.836 212 L CB 0.556 42.608 42.059 -0.012 0.000 1.112 212 L HN 0.713 nan 8.230 nan 0.000 0.465 213 K N 2.233 122.531 120.400 -0.170 0.000 2.057 213 K HA -0.095 4.195 4.320 -0.050 0.000 0.206 213 K C 0.683 177.288 176.600 0.008 0.000 1.050 213 K CA 0.972 57.106 56.287 -0.254 0.000 0.935 213 K CB 0.214 32.207 32.500 -0.846 0.000 0.715 213 K HN 0.613 nan 8.250 nan 0.000 0.439 214 E N 2.371 122.534 120.200 -0.062 0.000 2.152 214 E HA 0.143 4.463 4.350 -0.050 0.000 0.285 214 E C -2.361 174.260 176.600 0.035 0.000 1.043 214 E CA -2.731 53.658 56.400 -0.019 0.000 0.839 214 E CB 0.958 30.620 29.700 -0.063 0.000 1.069 214 E HN 0.143 nan 8.360 nan 0.000 0.399 215 P HA 0.106 nan 4.420 nan 0.000 0.274 215 P C -0.184 177.143 177.300 0.046 0.000 1.246 215 P CA -0.171 62.947 63.100 0.031 0.000 0.795 215 P CB 0.618 32.312 31.700 -0.010 0.000 1.006 216 I N -2.338 118.266 120.570 0.058 0.000 2.566 216 I HA 0.515 4.655 4.170 -0.050 0.000 0.303 216 I C 0.146 176.306 176.117 0.071 0.000 0.983 216 I CA -0.688 60.650 61.300 0.063 0.000 1.235 216 I CB 1.545 39.590 38.000 0.075 0.000 1.386 216 I HN 0.132 nan 8.210 nan 0.000 0.494 217 S N 4.300 120.034 115.700 0.056 0.000 2.480 217 S HA 0.674 5.114 4.470 -0.050 0.000 0.286 217 S C -0.382 174.235 174.600 0.028 0.000 1.180 217 S CA -0.575 57.652 58.200 0.046 0.000 1.075 217 S CB 0.982 64.204 63.200 0.037 0.000 0.996 217 S HN 0.711 nan 8.310 nan 0.000 0.487 218 V N 2.715 122.631 119.914 0.003 0.000 2.960 218 V HA 0.900 4.990 4.120 -0.050 0.000 0.315 218 V C 0.071 176.131 176.094 -0.057 0.000 1.087 218 V CA -0.860 61.413 62.300 -0.044 0.000 0.982 218 V CB 1.416 33.169 31.823 -0.117 0.000 1.039 218 V HN 0.933 nan 8.190 nan 0.000 0.437 219 S N 1.050 116.707 115.700 -0.071 0.000 2.632 219 S HA 0.317 4.757 4.470 -0.050 0.000 0.271 219 S C 1.341 175.886 174.600 -0.091 0.000 1.260 219 S CA 0.369 58.532 58.200 -0.061 0.000 1.010 219 S CB 1.244 64.416 63.200 -0.046 0.000 0.965 219 S HN 1.358 nan 8.310 nan 0.000 0.534 220 S N 0.820 116.483 115.700 -0.063 0.000 2.374 220 S HA -0.193 4.247 4.470 -0.050 0.000 0.227 220 S C 1.570 176.120 174.600 -0.083 0.000 1.037 220 S CA 2.012 60.173 58.200 -0.065 0.000 1.024 220 S CB -0.844 62.334 63.200 -0.036 0.000 0.861 220 S HN 0.816 nan 8.310 nan 0.000 0.456 221 E N 0.889 121.046 120.200 -0.070 0.000 2.106 221 E HA -0.100 4.220 4.350 -0.050 0.000 0.192 221 E C 2.355 178.891 176.600 -0.106 0.000 0.984 221 E CA 1.157 57.516 56.400 -0.069 0.000 0.806 221 E CB -0.205 29.468 29.700 -0.045 0.000 0.750 221 E HN 0.629 nan 8.360 nan 0.000 0.458 222 Q N -0.110 119.604 119.800 -0.144 0.000 2.046 222 Q HA -0.097 4.213 4.340 -0.050 0.000 0.200 222 Q C 2.329 178.086 176.000 -0.405 0.000 0.975 222 Q CA 1.321 56.992 55.803 -0.220 0.000 0.836 222 Q CB -0.177 28.429 28.738 -0.221 0.000 0.896 222 Q HN 0.205 nan 8.270 nan 0.000 0.428 223 V N 0.800 120.446 119.914 -0.446 0.000 2.548 223 V HA -0.178 3.912 4.120 -0.050 0.000 0.249 223 V C 1.946 177.864 176.094 -0.293 0.000 1.055 223 V CA 1.137 63.083 62.300 -0.590 0.000 1.065 223 V CB -0.204 31.372 31.823 -0.412 0.000 0.681 223 V HN 0.329 nan 8.190 nan 0.000 0.462 224 L N -0.362 120.767 121.223 -0.157 0.000 2.127 224 L HA -0.216 4.094 4.340 -0.050 0.000 0.211 224 L C 2.556 179.399 176.870 -0.046 0.000 1.089 224 L CA 1.876 56.678 54.840 -0.064 0.000 0.757 224 L CB -0.509 41.526 42.059 -0.040 0.000 0.899 224 L HN 0.281 nan 8.230 nan 0.000 0.434 225 K N -0.962 119.396 120.400 -0.070 0.000 2.155 225 K HA -0.105 4.185 4.320 -0.050 0.000 0.203 225 K C 1.998 178.600 176.600 0.003 0.000 1.052 225 K CA 0.956 57.223 56.287 -0.034 0.000 0.948 225 K CB -0.103 32.372 32.500 -0.042 0.000 0.728 225 K HN 0.036 nan 8.250 nan 0.000 0.448 226 F N 1.547 121.270 119.950 -0.378 0.000 2.126 226 F HA -0.153 4.352 4.527 -0.037 0.000 0.299 226 F C 1.923 177.562 175.800 -0.270 0.000 1.096 226 F CA 1.296 58.916 58.000 -0.632 0.000 1.255 226 F CB -0.536 37.645 39.000 -1.365 0.000 0.997 226 F HN -0.052 nan 8.300 nan 0.000 0.479 227 R N 0.085 120.642 120.500 0.095 0.000 2.316 227 R HA -0.055 4.255 4.340 -0.050 0.000 0.202 227 R C 1.617 178.003 176.300 0.144 0.000 1.029 227 R CA 0.465 56.715 56.100 0.249 0.000 1.018 227 R CB -0.196 30.224 30.300 0.201 0.000 0.888 227 R HN 0.294 nan 8.270 nan 0.000 0.471 228 K N 0.303 120.746 120.400 0.071 0.000 2.393 228 K HA 0.122 4.412 4.320 -0.050 0.000 0.193 228 K C 0.469 177.082 176.600 0.022 0.000 1.026 228 K CA 0.033 56.341 56.287 0.035 0.000 1.064 228 K CB 0.277 32.779 32.500 0.003 0.000 0.833 228 K HN 0.070 nan 8.250 nan 0.000 0.521 229 L N 1.401 122.648 121.223 0.040 0.000 2.479 229 L HA -0.016 4.294 4.340 -0.050 0.000 0.270 229 L C 0.158 177.022 176.870 -0.012 0.000 1.236 229 L CA 0.294 55.149 54.840 0.024 0.000 0.823 229 L CB 0.211 42.333 42.059 0.105 0.000 1.098 229 L HN 0.164 nan 8.230 nan 0.000 0.500 230 N N -0.315 118.367 118.700 -0.030 0.000 2.284 230 N HA 0.253 4.963 4.740 -0.050 0.000 0.300 230 N C -0.046 175.446 175.510 -0.030 0.000 1.047 230 N CA -0.697 52.329 53.050 -0.040 0.000 0.821 230 N CB 1.613 40.107 38.487 0.011 0.000 1.337 230 N HN 0.350 nan 8.380 nan 0.000 0.482 231 F N 0.528 120.499 119.950 0.035 0.000 2.259 231 F HA -0.062 4.413 4.527 -0.086 0.000 0.298 231 F C 1.650 177.420 175.800 -0.050 0.000 1.088 231 F CA 0.315 58.305 58.000 -0.015 0.000 1.358 231 F CB -0.300 38.699 39.000 -0.002 0.000 1.040 231 F HN 0.482 nan 8.300 nan 0.000 0.505 232 N N 0.820 119.619 118.700 0.165 0.000 2.424 232 N HA 0.181 4.891 4.740 -0.050 0.000 0.257 232 N C 0.512 176.042 175.510 0.033 0.000 1.250 232 N CA 0.243 53.339 53.050 0.077 0.000 0.946 232 N CB 0.685 39.215 38.487 0.070 0.000 1.175 232 N HN 0.098 nan 8.380 nan 0.000 0.477 233 G N -0.755 108.051 108.800 0.010 0.000 2.562 233 G HA2 0.089 4.019 3.960 -0.050 0.000 0.275 233 G HA3 0.089 4.019 3.960 -0.050 0.000 0.275 233 G C -0.344 174.557 174.900 0.001 0.000 1.196 233 G CA -0.560 44.539 45.100 -0.003 0.000 0.908 233 G HN 0.757 nan 8.290 nan 0.000 0.524 234 E N -0.536 119.662 120.200 -0.005 0.000 2.465 234 E HA 0.282 4.602 4.350 -0.050 0.000 0.260 234 E C 1.419 178.018 176.600 -0.002 0.000 0.980 234 E CA 0.980 57.377 56.400 -0.004 0.000 0.927 234 E CB -0.026 29.669 29.700 -0.009 0.000 0.934 234 E HN 1.049 nan 8.360 nan 0.000 0.459 235 G N 3.566 112.367 108.800 0.001 0.000 2.234 235 G HA2 -0.310 3.620 3.960 -0.050 0.000 0.260 235 G HA3 -0.310 3.620 3.960 -0.050 0.000 0.260 235 G C 0.029 174.933 174.900 0.006 0.000 0.987 235 G CA 0.524 45.626 45.100 0.002 0.000 0.625 235 G HN 0.612 nan 8.290 nan 0.000 0.532 236 E N 1.085 121.290 120.200 0.010 0.000 2.314 236 E HA 0.471 4.791 4.350 -0.050 0.000 0.262 236 E C -2.303 174.310 176.600 0.022 0.000 1.093 236 E CA -1.910 54.499 56.400 0.015 0.000 0.908 236 E CB 0.634 30.344 29.700 0.016 0.000 1.091 236 E HN 0.141 nan 8.360 nan 0.000 0.425 237 P HA -0.046 nan 4.420 nan 0.000 0.266 237 P C -0.848 176.480 177.300 0.045 0.000 1.195 237 P CA 0.216 63.336 63.100 0.032 0.000 0.768 237 P CB 0.416 32.135 31.700 0.031 0.000 0.838 238 E N 2.316 122.543 120.200 0.046 0.000 2.290 238 E HA 0.051 4.370 4.350 -0.050 0.000 0.277 238 E C -0.636 176.013 176.600 0.081 0.000 1.035 238 E CA -0.135 56.298 56.400 0.056 0.000 0.873 238 E CB 0.328 30.054 29.700 0.044 0.000 1.029 238 E HN 0.361 nan 8.360 nan 0.000 0.419 239 E N 4.738 125.005 120.200 0.112 0.000 2.267 239 E HA 0.223 4.543 4.350 -0.050 0.000 0.248 239 E C -0.693 175.998 176.600 0.152 0.000 0.899 239 E CA -0.405 56.101 56.400 0.177 0.000 0.764 239 E CB 1.208 31.066 29.700 0.263 0.000 1.227 239 E HN 0.469 nan 8.360 nan 0.000 0.421 240 L N 2.826 124.107 121.223 0.096 0.000 2.485 240 L HA 0.139 4.449 4.340 -0.050 0.000 0.275 240 L C 0.649 177.381 176.870 -0.230 0.000 1.207 240 L CA 0.225 55.063 54.840 -0.003 0.000 0.855 240 L CB 0.295 42.386 42.059 0.053 0.000 1.114 240 L HN 0.533 nan 8.230 nan 0.000 0.485 241 M N 5.930 125.255 119.600 -0.459 0.000 2.557 241 M HA 0.329 4.779 4.480 -0.050 0.000 0.328 241 M C -0.819 175.253 176.300 -0.379 0.000 1.423 241 M CA -0.312 54.333 55.300 -1.093 0.000 1.418 241 M CB -0.145 32.083 32.600 -0.620 0.000 1.381 241 M HN 0.461 nan 8.290 nan 0.000 0.467 242 V N 0.896 120.607 119.914 -0.338 0.000 3.114 242 V HA 0.567 4.657 4.120 -0.050 0.000 0.308 242 V C -0.422 175.662 176.094 -0.016 0.000 1.168 242 V CA -0.938 61.325 62.300 -0.063 0.000 1.015 242 V CB 1.965 33.883 31.823 0.159 0.000 1.050 242 V HN 0.738 nan 8.190 nan 0.000 0.433 243 D N 2.133 122.553 120.400 0.035 0.000 2.723 243 D HA -0.152 4.458 4.640 -0.050 0.000 0.236 243 D C 0.264 176.400 176.300 -0.273 0.000 1.138 243 D CA 1.372 55.440 54.000 0.112 0.000 0.676 243 D CB -0.911 39.959 40.800 0.116 0.000 1.069 243 D HN 1.077 nan 8.370 nan 0.000 0.430 244 N N 0.359 118.812 118.700 -0.411 0.000 2.802 244 N HA 0.059 4.769 4.740 -0.050 0.000 0.288 244 N C -0.110 175.077 175.510 -0.539 0.000 1.268 244 N CA -0.557 51.853 53.050 -1.066 0.000 1.035 244 N CB -0.441 37.633 38.487 -0.688 0.000 1.353 244 N HN 0.425 nan 8.380 nan 0.000 0.522 245 W N -0.543 120.587 121.300 -0.283 0.000 2.736 245 W HA 0.539 5.168 4.660 -0.052 0.000 0.335 245 W C -0.444 176.211 176.519 0.228 0.000 1.059 245 W CA -1.118 56.267 57.345 0.066 0.000 1.226 245 W CB 0.685 30.180 29.460 0.060 0.000 1.416 245 W HN -0.139 nan 8.180 nan 0.000 0.505 246 R N 4.050 124.795 120.500 0.407 0.000 2.357 246 R HA 0.376 4.686 4.340 -0.050 0.000 0.296 246 R C -2.067 174.388 176.300 0.258 0.000 1.052 246 R CA -1.378 54.844 56.100 0.204 0.000 0.988 246 R CB 1.239 31.677 30.300 0.229 0.000 1.025 246 R HN 0.179 nan 8.270 nan 0.000 0.469 247 P HA 0.093 nan 4.420 nan 0.000 0.276 247 P C -1.029 176.318 177.300 0.078 0.000 1.261 247 P CA -0.385 62.861 63.100 0.243 0.000 0.800 247 P CB 0.579 32.362 31.700 0.138 0.000 1.066 248 A N 1.628 124.478 122.820 0.050 0.000 2.531 248 A HA 0.131 4.421 4.320 -0.050 0.000 0.236 248 A C 0.439 177.999 177.584 -0.040 0.000 1.062 248 A CA 0.277 52.293 52.037 -0.035 0.000 0.760 248 A CB -0.474 18.501 19.000 -0.042 0.000 0.995 248 A HN 0.433 nan 8.150 nan 0.000 0.501 249 Q N 0.749 120.514 119.800 -0.058 0.000 2.297 249 Q HA 0.486 4.796 4.340 -0.050 0.000 0.269 249 Q C -2.545 173.428 176.000 -0.046 0.000 1.051 249 Q CA -2.099 53.679 55.803 -0.041 0.000 0.869 249 Q CB 0.345 29.072 28.738 -0.018 0.000 1.346 249 Q HN 0.474 nan 8.270 nan 0.000 0.457 250 P HA -0.009 nan 4.420 nan 0.000 0.267 250 P C 0.553 177.835 177.300 -0.029 0.000 1.205 250 P CA -0.087 62.994 63.100 -0.032 0.000 0.765 250 P CB 0.477 32.164 31.700 -0.022 0.000 0.828 251 L N 4.041 125.236 121.223 -0.045 0.000 2.141 251 L HA -0.132 4.177 4.340 -0.050 0.000 0.209 251 L C 1.092 177.959 176.870 -0.006 0.000 1.094 251 L CA 1.627 56.439 54.840 -0.047 0.000 0.763 251 L CB -0.683 41.333 42.059 -0.072 0.000 0.908 251 L HN 0.421 nan 8.230 nan 0.000 0.437 252 K N -0.884 119.514 120.400 -0.003 0.000 1.939 252 K HA -0.388 3.902 4.320 -0.050 0.000 0.165 252 K C 0.543 177.154 176.600 0.018 0.000 1.508 252 K CA 1.645 57.938 56.287 0.010 0.000 0.525 252 K CB -1.384 31.129 32.500 0.021 0.000 0.615 252 K HN 0.440 nan 8.250 nan 0.000 0.888 253 N N 2.365 121.083 118.700 0.030 0.000 3.303 253 N HA 0.037 4.747 4.740 -0.050 0.000 0.304 253 N C -0.859 174.680 175.510 0.049 0.000 1.302 253 N CA 0.081 53.151 53.050 0.033 0.000 1.213 253 N CB 0.124 38.630 38.487 0.032 0.000 1.481 253 N HN 0.172 nan 8.380 nan 0.000 0.546 254 R N 0.665 121.195 120.500 0.049 0.000 2.744 254 R HA 0.335 4.645 4.340 -0.050 0.000 0.279 254 R C -0.936 175.397 176.300 0.055 0.000 0.977 254 R CA -0.698 55.447 56.100 0.075 0.000 0.906 254 R CB 2.157 32.527 30.300 0.116 0.000 1.197 254 R HN 0.311 nan 8.270 nan 0.000 0.463 255 Q N 1.959 121.807 119.800 0.080 0.000 2.333 255 Q HA 0.442 4.752 4.340 -0.050 0.000 0.267 255 Q C -0.633 175.433 176.000 0.110 0.000 1.012 255 Q CA -0.632 55.211 55.803 0.068 0.000 0.824 255 Q CB 2.556 31.329 28.738 0.059 0.000 1.290 255 Q HN 0.431 nan 8.270 nan 0.000 0.449 256 I N 2.762 123.382 120.570 0.083 0.000 2.395 256 I HA 0.236 4.376 4.170 -0.050 0.000 0.289 256 I C -0.001 176.213 176.117 0.161 0.000 1.023 256 I CA -0.244 61.142 61.300 0.144 0.000 1.350 256 I CB 0.676 38.700 38.000 0.039 0.000 1.409 256 I HN 0.294 nan 8.210 nan 0.000 0.507 257 K N 5.076 125.604 120.400 0.214 0.000 2.164 257 K HA 0.767 5.057 4.320 -0.050 0.000 0.258 257 K C -0.667 176.040 176.600 0.177 0.000 0.951 257 K CA -0.695 55.680 56.287 0.147 0.000 0.844 257 K CB 2.161 34.719 32.500 0.096 0.000 1.099 257 K HN 0.676 nan 8.250 nan 0.000 0.435 258 A N 0.780 123.614 122.820 0.022 0.000 2.324 258 A HA 0.282 4.572 4.320 -0.050 0.000 0.330 258 A C 0.670 178.067 177.584 -0.311 0.000 1.165 258 A CA -0.619 51.281 52.037 -0.228 0.000 0.813 258 A CB 0.992 19.670 19.000 -0.537 0.000 1.197 258 A HN 0.778 nan 8.150 nan 0.000 0.484 259 S N 0.755 116.169 115.700 -0.477 0.000 2.593 259 S HA 0.317 4.757 4.470 -0.050 0.000 0.217 259 S C 0.085 174.705 174.600 0.034 0.000 0.966 259 S CA 0.172 58.139 58.200 -0.389 0.000 0.914 259 S CB -0.767 61.764 63.200 -1.116 0.000 0.776 259 S HN 1.122 nan 8.310 nan 0.000 0.523 260 F N -0.175 119.729 119.950 -0.076 0.000 2.613 260 F HA 0.818 5.315 4.527 -0.051 0.000 0.314 260 F C -0.481 175.124 175.800 -0.323 0.000 1.075 260 F CA -1.541 56.342 58.000 -0.195 0.000 0.945 260 F CB 1.107 39.956 39.000 -0.251 0.000 1.310 260 F HN -0.272 nan 8.300 nan 0.000 0.467 261 K N 0.000 120.099 120.400 -0.501 0.000 2.780 261 K HA 0.000 4.290 4.320 -0.050 0.000 0.191 261 K CA 0.000 55.993 56.287 -0.490 0.000 0.838 261 K CB 0.000 32.125 32.500 -0.624 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543