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 2nxt_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGFGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.242 175.328 -0.143 0.000 0.993 3 H CA 0.000 55.941 56.048 -0.179 0.000 1.023 3 H CB 0.000 29.700 29.762 -0.103 0.000 1.292 4 H N -0.927 118.036 119.070 -0.178 0.000 2.490 4 H HA 0.305 4.857 4.556 -0.005 0.000 0.354 4 H C 0.800 176.009 175.328 -0.199 0.000 1.365 4 H CA -0.590 55.392 56.048 -0.110 0.000 1.413 4 H CB 0.136 29.829 29.762 -0.116 0.000 1.631 4 H HN 0.276 nan 8.280 nan 0.000 0.607 5 W N 0.697 122.062 121.300 0.109 0.000 2.112 5 W HA 0.507 5.189 4.660 0.037 0.000 0.349 5 W C -0.287 176.180 176.519 -0.086 0.000 1.289 5 W CA -0.095 57.218 57.345 -0.053 0.000 1.256 5 W CB -0.240 28.993 29.460 -0.378 0.000 1.148 5 W HN 0.942 nan 8.180 nan 0.000 0.590 6 G N 0.735 109.607 108.800 0.119 0.000 2.562 6 G HA2 0.434 4.396 3.960 0.003 0.000 0.190 6 G HA3 0.434 4.396 3.960 0.003 0.000 0.190 6 G C -1.585 173.190 174.900 -0.209 0.000 1.196 6 G CA -0.797 44.161 45.100 -0.236 0.000 0.986 6 G HN 0.406 nan 8.290 nan 0.000 0.512 7 F N 1.685 121.587 119.950 -0.080 0.000 2.791 7 F HA 0.476 4.996 4.527 -0.011 0.000 0.316 7 F C 1.294 177.010 175.800 -0.140 0.000 1.134 7 F CA 0.021 57.980 58.000 -0.069 0.000 1.222 7 F CB 1.362 40.304 39.000 -0.096 0.000 1.034 7 F HN 0.621 nan 8.300 nan 0.000 0.516 8 G N 0.058 108.835 108.800 -0.038 0.000 2.532 8 G HA2 0.178 4.140 3.960 0.003 0.000 0.291 8 G HA3 0.178 4.140 3.960 0.003 0.000 0.291 8 G C 0.741 175.619 174.900 -0.036 0.000 1.349 8 G CA -0.327 44.756 45.100 -0.028 0.000 1.038 8 G HN 0.059 nan 8.290 nan 0.000 0.518 9 K N -1.291 119.065 120.400 -0.073 0.000 2.147 9 K HA -0.031 4.291 4.320 0.003 0.000 0.205 9 K C 1.795 178.200 176.600 -0.325 0.000 1.049 9 K CA 1.194 57.350 56.287 -0.219 0.000 0.936 9 K CB -0.003 32.289 32.500 -0.347 0.000 0.722 9 K HN 0.504 nan 8.250 nan 0.000 0.446 10 H N -1.400 117.641 119.070 -0.049 0.000 2.652 10 H HA 0.144 4.700 4.556 0.001 0.000 0.274 10 H C 0.171 175.220 175.328 -0.465 0.000 1.021 10 H CA 0.521 56.460 56.048 -0.181 0.000 1.187 10 H CB 0.611 30.356 29.762 -0.028 0.000 1.505 10 H HN 0.315 nan 8.280 nan 0.000 0.530 11 N N -0.064 118.524 118.700 -0.187 0.000 2.232 11 N HA 0.067 4.809 4.740 0.003 0.000 0.240 11 N C 0.742 176.357 175.510 0.174 0.000 1.307 11 N CA -0.074 52.910 53.050 -0.110 0.000 0.859 11 N CB -0.047 38.268 38.487 -0.286 0.000 1.260 11 N HN 0.021 nan 8.380 nan 0.000 0.501 12 G N 1.246 110.128 108.800 0.136 0.000 2.611 12 G HA2 0.289 4.251 3.960 0.003 0.000 0.273 12 G HA3 0.289 4.251 3.960 0.003 0.000 0.273 12 G C -1.487 173.100 174.900 -0.522 0.000 1.305 12 G CA -1.102 43.961 45.100 -0.061 0.000 1.010 12 G HN -0.064 nan 8.290 nan 0.000 0.509 13 P HA -0.144 nan 4.420 nan 0.000 0.217 13 P C 1.715 178.510 177.300 -0.843 0.000 1.148 13 P CA 1.544 63.563 63.100 -1.801 0.000 0.834 13 P CB 0.176 31.169 31.700 -1.178 0.000 0.783 14 E N -1.590 118.333 120.200 -0.461 0.000 2.478 14 E HA -0.187 4.164 4.350 0.003 0.000 0.198 14 E C 1.163 177.654 176.600 -0.183 0.000 1.046 14 E CA 1.240 57.462 56.400 -0.296 0.000 0.870 14 E CB -1.110 28.398 29.700 -0.319 0.000 0.818 14 E HN 0.474 nan 8.360 nan 0.000 0.527 15 H N -1.498 117.576 119.070 0.007 0.000 2.654 15 H HA 0.072 4.631 4.556 0.004 0.000 0.264 15 H C 0.895 176.379 175.328 0.260 0.000 0.954 15 H CA 0.076 56.219 56.048 0.159 0.000 1.199 15 H CB 0.056 29.924 29.762 0.177 0.000 1.446 15 H HN 0.179 nan 8.280 nan 0.000 0.516 16 W N 1.888 123.310 121.300 0.203 0.000 2.374 16 W HA -0.130 4.533 4.660 0.006 0.000 0.288 16 W C 2.391 179.018 176.519 0.181 0.000 1.218 16 W CA 1.322 58.779 57.345 0.186 0.000 1.245 16 W CB -1.181 28.310 29.460 0.052 0.000 1.126 16 W HN 0.566 nan 8.180 nan 0.000 0.545 17 H N -0.753 118.501 119.070 0.306 0.000 2.489 17 H HA -0.031 4.527 4.556 0.003 0.000 0.293 17 H C 1.766 177.171 175.328 0.128 0.000 1.066 17 H CA 1.819 57.980 56.048 0.189 0.000 1.305 17 H CB -0.529 29.293 29.762 0.100 0.000 1.386 17 H HN 0.033 nan 8.280 nan 0.000 0.551 18 K N 0.082 120.151 120.400 -0.552 0.000 2.097 18 K HA -0.092 4.230 4.320 0.003 0.000 0.205 18 K C 1.101 177.585 176.600 -0.194 0.000 1.050 18 K CA 1.361 57.429 56.287 -0.364 0.000 0.938 18 K CB 0.190 32.518 32.500 -0.286 0.000 0.718 18 K HN 0.407 nan 8.250 nan 0.000 0.442 19 D N -0.679 119.604 120.400 -0.195 0.000 2.327 19 D HA 0.033 4.675 4.640 0.003 0.000 0.205 19 D C -0.297 175.491 176.300 -0.853 0.000 0.989 19 D CA 0.692 54.381 54.000 -0.519 0.000 0.873 19 D CB 0.440 40.829 40.800 -0.685 0.000 0.955 19 D HN 0.032 nan 8.370 nan 0.000 0.515 20 F N 0.891 120.836 119.950 -0.009 0.000 2.660 20 F HA 0.270 4.799 4.527 0.002 0.000 0.352 20 F C -1.684 174.140 175.800 0.039 0.000 1.257 20 F CA -1.888 56.102 58.000 -0.017 0.000 1.200 20 F CB 1.780 40.729 39.000 -0.084 0.000 1.473 20 F HN -0.222 nan 8.300 nan 0.000 0.561 21 P HA -0.182 nan 4.420 nan 0.000 0.221 21 P C 1.881 179.264 177.300 0.138 0.000 1.145 21 P CA 1.235 64.414 63.100 0.133 0.000 0.795 21 P CB 0.646 32.389 31.700 0.072 0.000 0.775 22 I N -0.539 120.112 120.570 0.134 0.000 2.850 22 I HA -0.183 3.989 4.170 0.003 0.000 0.266 22 I C 1.960 178.149 176.117 0.120 0.000 1.257 22 I CA 0.544 61.910 61.300 0.109 0.000 1.465 22 I CB -0.200 37.855 38.000 0.092 0.000 1.091 22 I HN -0.116 nan 8.210 nan 0.000 0.467 23 A N 0.431 123.352 122.820 0.167 0.000 2.024 23 A HA -0.211 4.111 4.320 0.003 0.000 0.220 23 A C 2.002 179.653 177.584 0.111 0.000 1.164 23 A CA 1.393 53.532 52.037 0.169 0.000 0.643 23 A CB -0.313 18.845 19.000 0.263 0.000 0.806 23 A HN 0.443 nan 8.150 nan 0.000 0.451 24 K N -0.105 120.350 120.400 0.092 0.000 2.493 24 K HA 0.217 4.539 4.320 0.003 0.000 0.207 24 K C 0.899 177.525 176.600 0.042 0.000 1.033 24 K CA 0.082 56.394 56.287 0.041 0.000 1.161 24 K CB 0.439 32.949 32.500 0.015 0.000 0.873 24 K HN 0.413 nan 8.250 nan 0.000 0.491 25 G N 0.740 109.576 108.800 0.059 0.000 2.588 25 G HA2 -0.015 3.947 3.960 0.003 0.000 0.278 25 G HA3 -0.015 3.947 3.960 0.003 0.000 0.278 25 G C 0.523 175.455 174.900 0.053 0.000 1.307 25 G CA -0.343 44.791 45.100 0.056 0.000 1.016 25 G HN 0.079 nan 8.290 nan 0.000 0.503 26 E N -0.586 119.647 120.200 0.056 0.000 2.442 26 E HA -0.007 4.345 4.350 0.003 0.000 0.195 26 E C 1.174 177.821 176.600 0.078 0.000 1.030 26 E CA 0.337 56.771 56.400 0.056 0.000 0.869 26 E CB 0.268 29.998 29.700 0.050 0.000 0.857 26 E HN 0.641 nan 8.360 nan 0.000 0.505 27 R N 0.328 120.887 120.500 0.098 0.000 2.593 27 R HA 0.265 4.607 4.340 0.003 0.000 0.258 27 R C -0.178 176.226 176.300 0.173 0.000 1.410 27 R CA -0.404 55.783 56.100 0.145 0.000 1.537 27 R CB 0.288 30.678 30.300 0.149 0.000 1.362 27 R HN -0.230 nan 8.270 nan 0.000 0.734 28 Q N 0.881 120.766 119.800 0.141 0.000 2.260 28 Q HA 0.418 4.760 4.340 0.003 0.000 0.242 28 Q C -0.406 175.690 176.000 0.160 0.000 0.932 28 Q CA -0.167 55.720 55.803 0.140 0.000 0.891 28 Q CB 2.103 30.896 28.738 0.092 0.000 1.222 28 Q HN 0.348 nan 8.270 nan 0.000 0.453 29 S N 1.867 117.659 115.700 0.152 0.000 2.600 29 S HA 0.650 5.122 4.470 0.003 0.000 0.300 29 S C -2.347 172.223 174.600 -0.050 0.000 1.087 29 S CA -1.131 57.100 58.200 0.051 0.000 0.965 29 S CB 2.061 65.303 63.200 0.070 0.000 1.089 29 S HN 0.449 nan 8.310 nan 0.000 0.496 30 P HA 0.472 nan 4.420 nan 0.000 0.282 30 P C -0.957 176.150 177.300 -0.322 0.000 1.287 30 P CA -0.417 62.319 63.100 -0.607 0.000 0.792 30 P CB 0.554 31.722 31.700 -0.887 0.000 1.163 31 V N -4.251 115.464 119.914 -0.332 0.000 3.130 31 V HA 0.537 4.659 4.120 0.003 0.000 0.310 31 V C -0.677 175.333 176.094 -0.140 0.000 1.158 31 V CA -1.123 61.042 62.300 -0.224 0.000 1.029 31 V CB 1.432 33.032 31.823 -0.372 0.000 1.057 31 V HN 0.411 nan 8.190 nan 0.000 0.436 32 D N 1.088 121.409 120.400 -0.131 0.000 2.351 32 D HA 0.396 5.038 4.640 0.003 0.000 0.251 32 D C -0.316 175.876 176.300 -0.180 0.000 1.137 32 D CA 0.019 53.950 54.000 -0.116 0.000 0.879 32 D CB 0.765 41.504 40.800 -0.101 0.000 1.181 32 D HN 0.628 nan 8.370 nan 0.000 0.448 33 I N 3.635 124.076 120.570 -0.216 0.000 2.287 33 I HA 0.114 4.286 4.170 0.003 0.000 0.290 33 I C 0.258 176.170 176.117 -0.341 0.000 1.069 33 I CA -0.471 60.600 61.300 -0.382 0.000 1.237 33 I CB 0.879 38.482 38.000 -0.660 0.000 1.418 33 I HN 0.348 nan 8.210 nan 0.000 0.481 34 D N 5.652 125.909 120.400 -0.239 0.000 2.352 34 D HA 0.010 4.652 4.640 0.003 0.000 0.245 34 D C 1.398 177.609 176.300 -0.148 0.000 1.224 34 D CA -0.009 53.903 54.000 -0.147 0.000 0.879 34 D CB 1.268 42.023 40.800 -0.075 0.000 1.057 34 D HN 0.656 nan 8.370 nan 0.000 0.491 35 T N 0.928 115.384 114.554 -0.164 0.000 2.915 35 T HA -0.146 4.206 4.350 0.003 0.000 0.269 35 T C 1.484 176.109 174.700 -0.125 0.000 1.071 35 T CA 1.071 63.102 62.100 -0.115 0.000 1.132 35 T CB -0.280 68.542 68.868 -0.076 0.000 0.878 35 T HN 0.494 nan 8.240 nan 0.000 0.479 36 H N 0.284 119.373 119.070 0.031 0.000 2.470 36 H HA 0.153 4.711 4.556 0.003 0.000 0.289 36 H C 2.168 177.506 175.328 0.017 0.000 1.033 36 H CA 1.382 57.447 56.048 0.029 0.000 1.331 36 H CB 0.209 29.982 29.762 0.017 0.000 1.414 36 H HN 0.335 nan 8.280 nan 0.000 0.545 37 T N -0.063 114.546 114.554 0.092 0.000 3.051 37 T HA 0.222 4.574 4.350 0.003 0.000 0.255 37 T C 1.007 175.728 174.700 0.035 0.000 1.085 37 T CA 0.356 62.486 62.100 0.050 0.000 1.109 37 T CB -0.052 68.828 68.868 0.019 0.000 0.921 37 T HN 0.343 nan 8.240 nan 0.000 0.488 38 A N 1.955 124.793 122.820 0.030 0.000 2.531 38 A HA 0.289 4.611 4.320 0.003 0.000 0.236 38 A C 0.334 177.960 177.584 0.069 0.000 1.062 38 A CA 0.203 52.281 52.037 0.068 0.000 0.760 38 A CB 0.134 19.223 19.000 0.147 0.000 0.995 38 A HN 0.252 nan 8.150 nan 0.000 0.501 39 K N 1.599 122.040 120.400 0.068 0.000 2.213 39 K HA 0.240 4.561 4.320 0.003 0.000 0.270 39 K C -1.035 175.595 176.600 0.050 0.000 1.002 39 K CA -0.579 55.740 56.287 0.053 0.000 0.868 39 K CB 0.765 33.288 32.500 0.038 0.000 1.093 39 K HN 0.686 nan 8.250 nan 0.000 0.454 40 Y N 3.110 123.342 120.300 -0.113 0.000 2.805 40 Y HA -0.127 4.424 4.550 0.003 0.000 0.331 40 Y C -0.190 175.658 175.900 -0.087 0.000 1.241 40 Y CA 0.348 58.357 58.100 -0.152 0.000 1.546 40 Y CB 0.272 38.647 38.460 -0.143 0.000 1.248 40 Y HN 0.489 nan 8.280 nan 0.000 0.559 41 D N 9.128 129.241 120.400 -0.479 0.000 2.432 41 D HA 0.266 4.907 4.640 0.003 0.000 0.265 41 D C -2.101 173.825 176.300 -0.624 0.000 1.160 41 D CA -2.289 51.446 54.000 -0.441 0.000 0.911 41 D CB 1.154 41.848 40.800 -0.177 0.000 1.052 41 D HN 0.346 nan 8.370 nan 0.000 0.508 42 P HA -0.104 nan 4.420 nan 0.000 0.228 42 P C 0.970 178.112 177.300 -0.262 0.000 1.151 42 P CA 0.553 63.252 63.100 -0.670 0.000 0.770 42 P CB 0.128 31.557 31.700 -0.452 0.000 0.786 43 S N -1.286 114.292 115.700 -0.204 0.000 2.603 43 S HA 0.056 4.528 4.470 0.003 0.000 0.220 43 S C 0.870 175.433 174.600 -0.061 0.000 0.967 43 S CA -0.259 57.882 58.200 -0.099 0.000 0.920 43 S CB -1.051 62.105 63.200 -0.073 0.000 0.773 43 S HN 0.059 nan 8.310 nan 0.000 0.529 44 L N 2.746 123.921 121.223 -0.080 0.000 2.369 44 L HA 0.275 4.617 4.340 0.003 0.000 0.279 44 L C 0.257 177.150 176.870 0.040 0.000 1.108 44 L CA -0.384 54.458 54.840 0.003 0.000 0.852 44 L CB 0.538 42.608 42.059 0.017 0.000 1.169 44 L HN 0.168 nan 8.230 nan 0.000 0.452 45 K N 4.344 124.782 120.400 0.063 0.000 2.138 45 K HA 0.348 4.670 4.320 0.003 0.000 0.251 45 K C -2.322 174.344 176.600 0.111 0.000 1.015 45 K CA -1.647 54.675 56.287 0.058 0.000 0.917 45 K CB -0.094 32.422 32.500 0.027 0.000 1.021 45 K HN 0.256 nan 8.250 nan 0.000 0.485 46 P HA 0.013 nan 4.420 nan 0.000 0.271 46 P C -0.429 176.898 177.300 0.046 0.000 1.218 46 P CA -0.125 63.031 63.100 0.093 0.000 0.780 46 P CB 0.444 32.164 31.700 0.034 0.000 0.901 47 L N 1.483 122.726 121.223 0.034 0.000 2.485 47 L HA 0.086 4.428 4.340 0.003 0.000 0.275 47 L C 0.859 177.657 176.870 -0.119 0.000 1.207 47 L CA 0.605 55.374 54.840 -0.118 0.000 0.855 47 L CB 0.353 42.299 42.059 -0.189 0.000 1.114 47 L HN 0.393 nan 8.230 nan 0.000 0.485 48 S N 3.010 118.616 115.700 -0.157 0.000 2.566 48 S HA 0.456 4.928 4.470 0.003 0.000 0.324 48 S C -0.695 173.766 174.600 -0.232 0.000 1.081 48 S CA -0.710 57.397 58.200 -0.155 0.000 1.105 48 S CB 0.892 64.024 63.200 -0.114 0.000 0.981 48 S HN 0.285 nan 8.310 nan 0.000 0.464 49 V N 5.049 124.792 119.914 -0.285 0.000 2.311 49 V HA 0.472 4.593 4.120 0.003 0.000 0.275 49 V C 0.319 176.155 176.094 -0.431 0.000 1.022 49 V CA -0.568 61.442 62.300 -0.484 0.000 0.830 49 V CB 1.061 32.529 31.823 -0.592 0.000 1.012 49 V HN 0.835 nan 8.190 nan 0.000 0.452 50 S N 4.741 120.254 115.700 -0.311 0.000 2.475 50 S HA 0.453 4.925 4.470 0.003 0.000 0.249 50 S C -0.132 174.533 174.600 0.108 0.000 1.298 50 S CA -0.418 57.722 58.200 -0.100 0.000 1.125 50 S CB 0.050 63.227 63.200 -0.039 0.000 1.054 50 S HN 0.596 nan 8.310 nan 0.000 0.484 51 Y N 2.314 122.595 120.300 -0.032 0.000 2.507 51 Y HA 0.180 4.733 4.550 0.006 0.000 0.254 51 Y C 1.827 177.722 175.900 -0.008 0.000 1.171 51 Y CA -1.031 57.054 58.100 -0.026 0.000 1.238 51 Y CB -0.080 38.359 38.460 -0.036 0.000 1.148 51 Y HN 0.674 nan 8.280 nan 0.000 0.525 52 D N -0.805 119.673 120.400 0.130 0.000 2.218 52 D HA -0.160 4.482 4.640 0.003 0.000 0.204 52 D C 0.845 177.187 176.300 0.069 0.000 0.976 52 D CA 0.961 55.007 54.000 0.075 0.000 0.853 52 D CB 0.142 40.965 40.800 0.039 0.000 0.939 52 D HN 0.211 nan 8.370 nan 0.000 0.481 53 Q N 0.354 120.200 119.800 0.077 0.000 2.204 53 Q HA 0.353 4.695 4.340 0.003 0.000 0.209 53 Q C 0.035 176.090 176.000 0.091 0.000 0.861 53 Q CA -0.320 55.524 55.803 0.068 0.000 0.971 53 Q CB 0.785 29.556 28.738 0.055 0.000 1.095 53 Q HN 0.333 nan 8.270 nan 0.000 0.486 54 A N 0.800 123.685 122.820 0.108 0.000 2.531 54 A HA 0.228 4.550 4.320 0.003 0.000 0.236 54 A C 0.097 177.822 177.584 0.234 0.000 1.062 54 A CA 0.557 52.689 52.037 0.159 0.000 0.760 54 A CB 0.255 19.311 19.000 0.094 0.000 0.995 54 A HN 0.104 nan 8.150 nan 0.000 0.501 55 T N 2.607 117.352 114.554 0.317 0.000 3.060 55 T HA 0.414 4.766 4.350 0.003 0.000 0.367 55 T C 0.274 175.046 174.700 0.121 0.000 1.229 55 T CA 0.014 62.227 62.100 0.189 0.000 1.104 55 T CB 0.206 69.144 68.868 0.116 0.000 1.083 55 T HN 0.950 nan 8.240 nan 0.000 0.524 56 S N 3.074 118.716 115.700 -0.096 0.000 2.585 56 S HA 0.493 4.965 4.470 0.003 0.000 0.273 56 S C 0.889 175.326 174.600 -0.271 0.000 1.339 56 S CA -0.751 57.089 58.200 -0.599 0.000 1.028 56 S CB 0.868 63.746 63.200 -0.537 0.000 0.906 56 S HN 0.569 nan 8.310 nan 0.000 0.528 57 L N 0.298 121.360 121.223 -0.269 0.000 2.641 57 L HA 0.493 4.835 4.340 0.003 0.000 0.207 57 L C 1.167 178.001 176.870 -0.060 0.000 1.049 57 L CA -0.014 54.756 54.840 -0.117 0.000 0.866 57 L CB 0.200 42.208 42.059 -0.084 0.000 1.264 57 L HN 0.734 nan 8.230 nan 0.000 0.483 58 R N -0.156 120.302 120.500 -0.071 0.000 2.692 58 R HA 0.534 4.876 4.340 0.003 0.000 0.269 58 R C -2.099 174.139 176.300 -0.102 0.000 1.030 58 R CA -0.562 55.517 56.100 -0.035 0.000 0.882 58 R CB 2.792 33.057 30.300 -0.059 0.000 1.250 58 R HN -0.005 nan 8.270 nan 0.000 0.465 59 I N 3.317 123.799 120.570 -0.147 0.000 2.545 59 I HA 0.481 4.653 4.170 0.003 0.000 0.292 59 I C -1.804 174.208 176.117 -0.175 0.000 1.040 59 I CA -1.113 60.020 61.300 -0.277 0.000 1.068 59 I CB 1.826 39.468 38.000 -0.597 0.000 1.251 59 I HN 0.570 nan 8.210 nan 0.000 0.424 60 L N 7.944 129.093 121.223 -0.124 0.000 2.410 60 L HA 0.520 4.862 4.340 0.003 0.000 0.270 60 L C -1.114 175.731 176.870 -0.041 0.000 0.983 60 L CA -0.285 54.505 54.840 -0.084 0.000 0.822 60 L CB 1.658 43.667 42.059 -0.083 0.000 1.285 60 L HN 0.598 nan 8.230 nan 0.000 0.409 61 N N 2.886 121.563 118.700 -0.037 0.000 2.406 61 N HA 0.116 4.858 4.740 0.003 0.000 0.251 61 N C -0.081 175.401 175.510 -0.046 0.000 1.069 61 N CA -0.105 52.943 53.050 -0.004 0.000 0.947 61 N CB 0.672 39.158 38.487 -0.001 0.000 1.111 61 N HN 0.778 nan 8.380 nan 0.000 0.497 62 N N 3.066 121.699 118.700 -0.111 0.000 2.268 62 N HA 0.156 4.898 4.740 0.003 0.000 0.204 62 N C 1.049 176.484 175.510 -0.125 0.000 1.124 62 N CA 0.287 53.239 53.050 -0.163 0.000 0.838 62 N CB 0.100 38.417 38.487 -0.284 0.000 0.994 62 N HN 0.643 nan 8.380 nan 0.000 0.489 63 G N 0.262 109.050 108.800 -0.021 0.000 2.217 63 G HA2 -0.365 3.597 3.960 0.003 0.000 0.246 63 G HA3 -0.365 3.597 3.960 0.003 0.000 0.246 63 G C 0.669 175.736 174.900 0.278 0.000 0.990 63 G CA 0.685 45.851 45.100 0.110 0.000 0.627 63 G HN 0.756 nan 8.290 nan 0.000 0.522 64 H N -1.714 117.473 119.070 0.194 0.000 3.266 64 H HA 0.796 5.361 4.556 0.014 0.000 0.246 64 H C 1.021 176.466 175.328 0.195 0.000 0.998 64 H CA 0.843 57.091 56.048 0.334 0.000 1.152 64 H CB 0.152 30.137 29.762 0.371 0.000 1.466 64 H HN 1.231 nan 8.280 nan 0.000 0.481 65 A N 0.704 123.480 122.820 -0.073 0.000 2.524 65 A HA 0.551 4.873 4.320 0.003 0.000 0.303 65 A C -1.820 175.757 177.584 -0.013 0.000 1.195 65 A CA -0.723 51.267 52.037 -0.077 0.000 0.651 65 A CB 0.579 19.468 19.000 -0.185 0.000 1.323 65 A HN 0.327 nan 8.150 nan 0.000 0.479 66 F N -0.052 119.922 119.950 0.041 0.000 2.508 66 F HA 0.826 5.342 4.527 -0.018 0.000 0.325 66 F C -0.634 175.125 175.800 -0.067 0.000 1.090 66 F CA -1.294 56.660 58.000 -0.077 0.000 0.945 66 F CB 1.224 40.139 39.000 -0.140 0.000 1.156 66 F HN 0.270 nan 8.300 nan 0.000 0.463 67 N N 1.958 120.654 118.700 -0.007 0.000 2.372 67 N HA 0.448 5.190 4.740 0.003 0.000 0.291 67 N C -1.251 174.153 175.510 -0.176 0.000 1.024 67 N CA -0.655 52.338 53.050 -0.094 0.000 0.873 67 N CB 2.344 40.770 38.487 -0.102 0.000 1.206 67 N HN 0.542 nan 8.380 nan 0.000 0.486 68 V N 2.281 121.945 119.914 -0.418 0.000 2.385 68 V HA 0.215 4.337 4.120 0.003 0.000 0.269 68 V C 0.419 176.275 176.094 -0.398 0.000 1.043 68 V CA -0.440 61.505 62.300 -0.591 0.000 0.906 68 V CB 0.434 31.582 31.823 -1.124 0.000 0.995 68 V HN 0.531 nan 8.190 nan 0.000 0.467 69 E N 3.768 123.785 120.200 -0.305 0.000 2.214 69 E HA 0.635 4.987 4.350 0.003 0.000 0.274 69 E C -1.323 175.084 176.600 -0.321 0.000 0.977 69 E CA -0.414 55.893 56.400 -0.155 0.000 0.827 69 E CB 1.869 31.501 29.700 -0.114 0.000 1.130 69 E HN 0.499 nan 8.360 nan 0.000 0.394 70 F N 0.448 120.389 119.950 -0.016 0.000 2.579 70 F HA 0.174 4.703 4.527 0.004 0.000 0.324 70 F C 0.143 175.966 175.800 0.038 0.000 1.058 70 F CA -1.066 56.946 58.000 0.020 0.000 0.944 70 F CB 1.343 40.351 39.000 0.012 0.000 1.245 70 F HN 0.298 nan 8.300 nan 0.000 0.477 71 D N 1.491 122.012 120.400 0.201 0.000 2.358 71 D HA 0.079 4.721 4.640 0.003 0.000 0.258 71 D C -0.054 176.365 176.300 0.199 0.000 1.223 71 D CA 0.033 54.130 54.000 0.162 0.000 0.886 71 D CB 0.435 41.304 40.800 0.115 0.000 1.120 71 D HN 0.518 nan 8.370 nan 0.000 0.482 72 D N 0.834 121.368 120.400 0.224 0.000 2.538 72 D HA -0.035 4.607 4.640 0.003 0.000 0.231 72 D C 0.733 177.211 176.300 0.296 0.000 1.229 72 D CA -0.218 53.945 54.000 0.271 0.000 0.828 72 D CB -0.417 40.668 40.800 0.475 0.000 1.035 72 D HN 0.180 nan 8.370 nan 0.000 0.495 73 S N -1.258 114.562 115.700 0.201 0.000 2.593 73 S HA 0.117 4.589 4.470 0.003 0.000 0.217 73 S C 0.613 175.289 174.600 0.127 0.000 0.966 73 S CA -0.178 58.128 58.200 0.177 0.000 0.914 73 S CB 0.032 63.307 63.200 0.126 0.000 0.776 73 S HN 0.253 nan 8.310 nan 0.000 0.523 74 Q N -0.078 119.780 119.800 0.097 0.000 2.534 74 Q HA 0.298 4.640 4.340 0.003 0.000 0.290 74 Q C -1.887 174.125 176.000 0.019 0.000 0.991 74 Q CA -0.887 54.948 55.803 0.054 0.000 0.783 74 Q CB 1.220 29.987 28.738 0.050 0.000 1.470 74 Q HN 0.067 nan 8.270 nan 0.000 0.406 75 D N 1.717 122.113 120.400 -0.007 0.000 2.600 75 D HA 0.069 4.711 4.640 0.003 0.000 0.226 75 D C 0.227 176.530 176.300 0.004 0.000 1.119 75 D CA 0.547 54.530 54.000 -0.029 0.000 1.051 75 D CB 0.359 41.135 40.800 -0.040 0.000 1.106 75 D HN 0.270 nan 8.370 nan 0.000 0.491 76 K N 0.142 120.555 120.400 0.023 0.000 2.276 76 K HA 0.255 4.576 4.320 0.003 0.000 0.198 76 K C 0.504 177.142 176.600 0.064 0.000 1.052 76 K CA 0.243 56.560 56.287 0.049 0.000 0.984 76 K CB 0.840 33.384 32.500 0.073 0.000 0.836 76 K HN 0.144 nan 8.250 nan 0.000 0.490 77 A N 1.705 124.558 122.820 0.056 0.000 2.457 77 A HA 0.479 4.801 4.320 0.003 0.000 0.283 77 A C -0.751 176.931 177.584 0.164 0.000 1.166 77 A CA -0.699 51.406 52.037 0.113 0.000 0.740 77 A CB 0.828 19.750 19.000 -0.131 0.000 1.181 77 A HN -0.005 nan 8.150 nan 0.000 0.446 78 V N 0.383 120.417 119.914 0.200 0.000 2.962 78 V HA 0.911 5.033 4.120 0.003 0.000 0.313 78 V C -1.071 175.036 176.094 0.022 0.000 1.099 78 V CA -1.016 61.346 62.300 0.104 0.000 0.971 78 V CB 1.706 33.529 31.823 -0.000 0.000 1.028 78 V HN 0.944 nan 8.190 nan 0.000 0.430 79 L N 3.023 124.192 121.223 -0.089 0.000 2.329 79 L HA 0.833 5.174 4.340 0.003 0.000 0.279 79 L C -0.247 176.519 176.870 -0.173 0.000 1.014 79 L CA 0.104 54.771 54.840 -0.289 0.000 0.814 79 L CB 1.410 43.047 42.059 -0.703 0.000 1.257 79 L HN 0.967 nan 8.230 nan 0.000 0.424 80 K N 2.772 123.066 120.400 -0.178 0.000 2.499 80 K HA 0.854 5.175 4.320 0.003 0.000 0.277 80 K C -0.386 176.129 176.600 -0.141 0.000 1.025 80 K CA -0.627 55.594 56.287 -0.110 0.000 0.900 80 K CB 1.751 34.210 32.500 -0.068 0.000 1.494 80 K HN 0.898 nan 8.250 nan 0.000 0.442 81 G N 0.008 108.752 108.800 -0.094 0.000 2.642 81 G HA2 0.108 4.070 3.960 0.003 0.000 0.231 81 G HA3 0.108 4.070 3.960 0.003 0.000 0.231 81 G C 0.471 175.305 174.900 -0.110 0.000 1.338 81 G CA 0.013 45.064 45.100 -0.082 0.000 0.883 81 G HN 1.348 nan 8.290 nan 0.000 0.570 82 G N -0.727 108.037 108.800 -0.059 0.000 2.611 82 G HA2 -0.053 3.908 3.960 0.003 0.000 0.301 82 G HA3 -0.053 3.908 3.960 0.003 0.000 0.301 82 G C -0.338 174.570 174.900 0.014 0.000 1.233 82 G CA 1.682 46.767 45.100 -0.025 0.000 0.993 82 G HN 1.578 nan 8.290 nan 0.000 0.553 83 P HA 0.225 nan 4.420 nan 0.000 0.249 83 P C 0.711 177.987 177.300 -0.040 0.000 1.229 83 P CA 0.381 63.482 63.100 0.002 0.000 0.788 83 P CB 0.011 31.722 31.700 0.018 0.000 1.072 84 L N 0.703 121.871 121.223 -0.092 0.000 2.350 84 L HA 0.310 4.652 4.340 0.003 0.000 0.275 84 L C 0.387 177.274 176.870 0.028 0.000 1.099 84 L CA -0.424 54.374 54.840 -0.070 0.000 0.808 84 L CB 0.412 42.355 42.059 -0.193 0.000 1.149 84 L HN -0.240 nan 8.230 nan 0.000 0.442 85 D N 2.659 123.118 120.400 0.097 0.000 2.274 85 D HA 0.522 5.164 4.640 0.003 0.000 0.239 85 D C 0.537 176.898 176.300 0.102 0.000 1.104 85 D CA 0.477 54.523 54.000 0.077 0.000 0.840 85 D CB 1.825 42.657 40.800 0.053 0.000 1.100 85 D HN 0.774 nan 8.370 nan 0.000 0.477 86 G N 2.218 111.042 108.800 0.040 0.000 2.587 86 G HA2 -0.153 3.809 3.960 0.003 0.000 0.212 86 G HA3 -0.153 3.809 3.960 0.003 0.000 0.212 86 G C -0.631 174.281 174.900 0.020 0.000 1.327 86 G CA -0.772 44.316 45.100 -0.021 0.000 0.898 86 G HN 0.471 nan 8.290 nan 0.000 0.551 87 T N 0.776 115.272 114.554 -0.097 0.000 2.792 87 T HA 0.630 4.982 4.350 0.003 0.000 0.280 87 T C -1.295 173.292 174.700 -0.188 0.000 0.990 87 T CA -0.080 61.975 62.100 -0.075 0.000 0.960 87 T CB 1.234 70.029 68.868 -0.121 0.000 0.939 87 T HN 0.523 nan 8.240 nan 0.000 0.439 88 Y N 1.896 122.087 120.300 -0.181 0.000 2.341 88 Y HA 0.493 5.044 4.550 0.002 0.000 0.338 88 Y C 0.784 176.566 175.900 -0.197 0.000 0.965 88 Y CA -1.101 56.885 58.100 -0.190 0.000 1.108 88 Y CB 1.252 39.636 38.460 -0.126 0.000 1.180 88 Y HN 0.324 nan 8.280 nan 0.000 0.458 89 R N 2.537 122.848 120.500 -0.315 0.000 2.368 89 R HA 0.386 4.727 4.340 0.003 0.000 0.302 89 R C -0.967 175.249 176.300 -0.139 0.000 1.002 89 R CA -1.211 54.698 56.100 -0.319 0.000 0.929 89 R CB 1.397 31.251 30.300 -0.744 0.000 1.073 89 R HN 0.547 nan 8.270 nan 0.000 0.464 90 L N 4.232 125.439 121.223 -0.027 0.000 2.410 90 L HA 0.082 4.424 4.340 0.003 0.000 0.273 90 L C 0.635 177.457 176.870 -0.079 0.000 1.144 90 L CA 0.817 55.509 54.840 -0.248 0.000 0.863 90 L CB 0.467 42.230 42.059 -0.494 0.000 1.140 90 L HN 0.780 nan 8.230 nan 0.000 0.463 91 I N 2.597 123.182 120.570 0.024 0.000 3.445 91 I HA 0.165 4.337 4.170 0.003 0.000 0.288 91 I C -0.305 175.913 176.117 0.170 0.000 1.198 91 I CA 0.051 61.459 61.300 0.181 0.000 1.417 91 I CB 0.286 38.437 38.000 0.251 0.000 1.205 91 I HN 0.884 nan 8.210 nan 0.000 0.448 92 Q N 0.389 120.248 119.800 0.097 0.000 2.633 92 Q HA 0.391 4.733 4.340 0.003 0.000 0.289 92 Q C -1.179 174.903 176.000 0.137 0.000 0.940 92 Q CA -0.802 55.090 55.803 0.149 0.000 0.785 92 Q CB 1.277 30.036 28.738 0.034 0.000 1.467 92 Q HN 0.166 nan 8.270 nan 0.000 0.401 93 F N -1.230 118.806 119.950 0.144 0.000 2.593 93 F HA 0.939 5.472 4.527 0.010 0.000 0.320 93 F C -0.616 175.164 175.800 -0.034 0.000 1.060 93 F CA -0.642 57.339 58.000 -0.033 0.000 0.940 93 F CB 1.910 40.849 39.000 -0.102 0.000 1.268 93 F HN 0.872 nan 8.300 nan 0.000 0.475 94 H N -0.918 118.182 119.070 0.050 0.000 2.948 94 H HA 0.593 5.154 4.556 0.009 0.000 0.315 94 H C -2.309 172.807 175.328 -0.354 0.000 1.360 94 H CA -1.129 54.801 56.048 -0.196 0.000 1.125 94 H CB 1.579 31.233 29.762 -0.179 0.000 1.844 94 H HN 0.656 nan 8.280 nan 0.000 0.529 95 F N -0.079 119.792 119.950 -0.131 0.000 2.598 95 F HA 0.477 5.002 4.527 -0.004 0.000 0.327 95 F C 0.267 176.065 175.800 -0.003 0.000 1.057 95 F CA -0.685 57.337 58.000 0.038 0.000 0.957 95 F CB 1.779 40.895 39.000 0.193 0.000 1.278 95 F HN 0.408 nan 8.300 nan 0.000 0.484 96 H N 0.028 119.404 119.070 0.511 0.000 2.538 96 H HA 0.397 4.958 4.556 0.009 0.000 0.353 96 H C -1.428 174.231 175.328 0.552 0.000 1.109 96 H CA -0.884 55.369 56.048 0.342 0.000 1.192 96 H CB 2.100 32.020 29.762 0.264 0.000 1.555 96 H HN 0.818 nan 8.280 nan 0.000 0.518 97 W N 1.238 122.772 121.300 0.389 0.000 3.025 97 W HA 0.653 5.305 4.660 -0.014 0.000 0.343 97 W C -0.885 175.835 176.519 0.335 0.000 1.246 97 W CA -1.362 56.178 57.345 0.325 0.000 1.178 97 W CB 0.482 30.162 29.460 0.366 0.000 1.463 97 W HN 0.698 nan 8.180 nan 0.000 0.578 98 G N -0.164 108.918 108.800 0.470 0.000 2.521 98 G HA2 0.419 4.381 3.960 0.003 0.000 0.323 98 G HA3 0.419 4.381 3.960 0.003 0.000 0.323 98 G C 0.324 175.448 174.900 0.374 0.000 1.211 98 G CA -0.398 44.926 45.100 0.374 0.000 0.979 98 G HN 0.957 nan 8.290 nan 0.000 0.490 99 S N -1.330 114.549 115.700 0.297 0.000 2.496 99 S HA 0.247 4.718 4.470 0.003 0.000 0.224 99 S C 0.650 175.356 174.600 0.177 0.000 0.996 99 S CA 0.179 58.517 58.200 0.229 0.000 0.927 99 S CB -0.329 62.987 63.200 0.194 0.000 0.774 99 S HN 0.319 nan 8.310 nan 0.000 0.524 100 L N 0.462 121.783 121.223 0.162 0.000 2.376 100 L HA 0.494 4.836 4.340 0.003 0.000 0.258 100 L C -0.140 176.782 176.870 0.087 0.000 1.013 100 L CA -0.896 54.008 54.840 0.107 0.000 0.822 100 L CB 1.572 43.684 42.059 0.088 0.000 1.388 100 L HN -0.210 nan 8.230 nan 0.000 0.413 101 D N 1.156 121.588 120.400 0.053 0.000 2.264 101 D HA -0.077 4.565 4.640 0.003 0.000 0.208 101 D C 1.806 178.111 176.300 0.008 0.000 0.966 101 D CA 1.283 55.304 54.000 0.035 0.000 0.864 101 D CB 0.089 40.899 40.800 0.016 0.000 0.933 101 D HN 0.818 nan 8.370 nan 0.000 0.499 102 G N -0.076 108.721 108.800 -0.004 0.000 2.776 102 G HA2 -0.091 3.871 3.960 0.003 0.000 0.209 102 G HA3 -0.091 3.871 3.960 0.003 0.000 0.209 102 G C 0.532 175.381 174.900 -0.085 0.000 1.145 102 G CA 0.241 45.315 45.100 -0.044 0.000 0.791 102 G HN 0.383 nan 8.290 nan 0.000 0.530 103 Q N -3.647 116.104 119.800 -0.080 0.000 2.590 103 Q HA 0.578 4.919 4.340 0.003 0.000 0.295 103 Q C 0.084 175.932 176.000 -0.253 0.000 0.973 103 Q CA -0.483 55.170 55.803 -0.249 0.000 0.768 103 Q CB 1.403 30.036 28.738 -0.174 0.000 1.479 103 Q HN 0.414 nan 8.270 nan 0.000 0.419 104 G N 0.220 108.605 108.800 -0.691 0.000 3.110 104 G HA2 -0.165 3.797 3.960 0.003 0.000 0.205 104 G HA3 -0.165 3.797 3.960 0.003 0.000 0.205 104 G C 0.029 174.768 174.900 -0.269 0.000 1.019 104 G CA 0.066 44.921 45.100 -0.407 0.000 0.826 104 G HN 0.640 nan 8.290 nan 0.000 0.481 105 S N 0.404 115.984 115.700 -0.199 0.000 2.576 105 S HA 0.447 4.919 4.470 0.003 0.000 0.276 105 S C 1.302 175.900 174.600 -0.003 0.000 1.339 105 S CA 0.385 58.638 58.200 0.088 0.000 1.039 105 S CB 1.313 64.701 63.200 0.314 0.000 0.902 105 S HN 0.369 nan 8.310 nan 0.000 0.516 106 E N 1.829 122.119 120.200 0.151 0.000 2.045 106 E HA 0.009 4.361 4.350 0.003 0.000 0.190 106 E C -0.108 176.472 176.600 -0.033 0.000 0.968 106 E CA 0.526 56.968 56.400 0.069 0.000 0.813 106 E CB -0.177 29.501 29.700 -0.037 0.000 0.780 106 E HN 0.725 nan 8.360 nan 0.000 0.455 107 H N 0.668 119.838 119.070 0.168 0.000 2.771 107 H HA 0.087 4.645 4.556 0.003 0.000 0.364 107 H C 0.154 175.632 175.328 0.250 0.000 1.133 107 H CA 0.580 56.743 56.048 0.192 0.000 1.423 107 H CB 0.756 30.673 29.762 0.258 0.000 1.425 107 H HN 0.058 nan 8.280 nan 0.000 0.606 108 T N -1.205 113.462 114.554 0.188 0.000 2.916 108 T HA 0.626 4.978 4.350 0.003 0.000 0.292 108 T C -0.841 173.828 174.700 -0.051 0.000 1.064 108 T CA -1.037 61.075 62.100 0.020 0.000 1.011 108 T CB 1.296 70.130 68.868 -0.058 0.000 1.152 108 T HN 0.280 nan 8.240 nan 0.000 0.510 109 V N 2.210 122.036 119.914 -0.147 0.000 2.376 109 V HA 0.353 4.475 4.120 0.003 0.000 0.287 109 V C -0.587 175.416 176.094 -0.151 0.000 1.015 109 V CA -0.664 61.524 62.300 -0.186 0.000 0.834 109 V CB 0.814 32.553 31.823 -0.140 0.000 1.001 109 V HN 1.111 nan 8.190 nan 0.000 0.428 110 D N 4.756 125.069 120.400 -0.144 0.000 2.708 110 D HA -0.182 4.460 4.640 0.003 0.000 0.236 110 D C 1.058 177.304 176.300 -0.089 0.000 1.146 110 D CA 0.969 54.914 54.000 -0.092 0.000 0.662 110 D CB -0.448 40.319 40.800 -0.055 0.000 1.059 110 D HN 0.820 nan 8.370 nan 0.000 0.428 111 K N -2.714 117.626 120.400 -0.099 0.000 3.547 111 K HA -0.261 4.060 4.320 0.003 0.000 0.309 111 K C 0.569 177.094 176.600 -0.125 0.000 1.324 111 K CA 1.290 57.522 56.287 -0.092 0.000 0.988 111 K CB -1.356 31.104 32.500 -0.067 0.000 1.261 111 K HN 0.596 nan 8.250 nan 0.000 0.444 112 K N 2.461 122.759 120.400 -0.169 0.000 2.379 112 K HA 0.113 4.435 4.320 0.003 0.000 0.284 112 K C -0.394 176.023 176.600 -0.305 0.000 1.044 112 K CA 0.133 56.265 56.287 -0.257 0.000 0.974 112 K CB 0.502 32.797 32.500 -0.342 0.000 0.962 112 K HN -0.018 nan 8.250 nan 0.000 0.474 113 K N 3.522 123.740 120.400 -0.303 0.000 2.183 113 K HA 0.172 4.493 4.320 0.003 0.000 0.274 113 K C -0.841 175.550 176.600 -0.347 0.000 1.009 113 K CA -0.550 55.569 56.287 -0.279 0.000 0.888 113 K CB 0.823 33.152 32.500 -0.286 0.000 1.078 113 K HN 0.395 nan 8.250 nan 0.000 0.459 114 Y N -0.005 120.193 120.300 -0.171 0.000 2.392 114 Y HA 0.171 4.723 4.550 0.002 0.000 0.323 114 Y C 1.407 177.292 175.900 -0.025 0.000 1.291 114 Y CA -0.163 57.892 58.100 -0.074 0.000 1.345 114 Y CB 1.069 39.538 38.460 0.016 0.000 1.320 114 Y HN 0.730 nan 8.280 nan 0.000 0.518 115 A N 0.879 123.822 122.820 0.204 0.000 2.015 115 A HA 0.371 4.693 4.320 0.003 0.000 0.219 115 A C 0.774 178.492 177.584 0.224 0.000 1.163 115 A CA 1.561 53.685 52.037 0.145 0.000 0.646 115 A CB -0.513 18.556 19.000 0.115 0.000 0.806 115 A HN 0.750 nan 8.150 nan 0.000 0.448 116 A N -1.717 121.288 122.820 0.308 0.000 2.564 116 A HA 0.663 4.985 4.320 0.003 0.000 0.291 116 A C -1.057 176.783 177.584 0.426 0.000 1.102 116 A CA -0.193 52.092 52.037 0.414 0.000 0.660 116 A CB 0.713 19.999 19.000 0.476 0.000 1.283 116 A HN 0.228 nan 8.150 nan 0.000 0.430 117 E N -0.042 120.425 120.200 0.445 0.000 2.304 117 E HA 0.503 4.855 4.350 0.003 0.000 0.277 117 E C -2.032 174.666 176.600 0.163 0.000 0.898 117 E CA -0.647 55.919 56.400 0.276 0.000 0.764 117 E CB 1.763 31.596 29.700 0.222 0.000 1.216 117 E HN 0.804 nan 8.360 nan 0.000 0.419 118 L N 4.593 125.833 121.223 0.028 0.000 2.289 118 L HA 0.429 4.771 4.340 0.003 0.000 0.285 118 L C -1.457 175.328 176.870 -0.141 0.000 1.049 118 L CA -0.049 54.609 54.840 -0.303 0.000 0.804 118 L CB 0.937 42.818 42.059 -0.296 0.000 1.195 118 L HN 0.629 nan 8.230 nan 0.000 0.428 119 H N 5.520 124.422 119.070 -0.279 0.000 2.587 119 H HA 0.459 5.016 4.556 0.002 0.000 0.325 119 H C -1.019 174.181 175.328 -0.213 0.000 1.012 119 H CA -0.874 55.068 56.048 -0.176 0.000 1.213 119 H CB 1.386 31.038 29.762 -0.184 0.000 1.431 119 H HN 0.502 nan 8.280 nan 0.000 0.492 120 L N 4.648 125.902 121.223 0.052 0.000 2.255 120 L HA 0.251 4.593 4.340 0.003 0.000 0.289 120 L C -0.424 176.395 176.870 -0.085 0.000 1.046 120 L CA -0.629 54.213 54.840 0.002 0.000 0.816 120 L CB 1.070 43.182 42.059 0.088 0.000 1.197 120 L HN 0.365 nan 8.230 nan 0.000 0.427 121 V N 3.021 122.848 119.914 -0.145 0.000 2.407 121 V HA 0.373 4.495 4.120 0.003 0.000 0.278 121 V C -0.464 175.534 176.094 -0.160 0.000 1.037 121 V CA -0.606 61.672 62.300 -0.037 0.000 0.900 121 V CB 0.931 32.841 31.823 0.144 0.000 0.983 121 V HN 0.645 nan 8.190 nan 0.000 0.459 122 H N 3.363 122.529 119.070 0.160 0.000 2.747 122 H HA 0.659 5.219 4.556 0.006 0.000 0.371 122 H C -0.775 174.788 175.328 0.392 0.000 1.161 122 H CA -0.691 55.475 56.048 0.197 0.000 1.167 122 H CB 1.650 31.472 29.762 0.101 0.000 1.732 122 H HN 0.777 nan 8.280 nan 0.000 0.544 123 W N 1.041 122.582 121.300 0.401 0.000 2.761 123 W HA 0.440 5.102 4.660 0.002 0.000 0.340 123 W C -0.807 175.741 176.519 0.048 0.000 1.072 123 W CA -0.900 56.620 57.345 0.291 0.000 1.215 123 W CB 1.040 30.674 29.460 0.291 0.000 1.420 123 W HN 0.445 nan 8.180 nan 0.000 0.519 124 N N 2.231 120.931 118.700 0.001 0.000 2.431 124 N HA -0.027 4.715 4.740 0.003 0.000 0.265 124 N C 1.385 176.791 175.510 -0.174 0.000 1.184 124 N CA 0.706 53.384 53.050 -0.620 0.000 0.943 124 N CB 1.293 39.445 38.487 -0.558 0.000 1.080 124 N HN 0.515 nan 8.380 nan 0.000 0.477 125 T N 0.961 115.289 114.554 -0.377 0.000 3.051 125 T HA -0.160 4.192 4.350 0.003 0.000 0.269 125 T C 1.517 176.171 174.700 -0.077 0.000 1.127 125 T CA 1.015 63.008 62.100 -0.179 0.000 1.107 125 T CB -0.110 68.592 68.868 -0.277 0.000 0.898 125 T HN 0.703 nan 8.240 nan 0.000 0.517 126 K N 0.071 120.293 120.400 -0.296 0.000 2.442 126 K HA -0.099 4.223 4.320 0.003 0.000 0.198 126 K C 0.853 177.255 176.600 -0.331 0.000 1.042 126 K CA 0.882 56.950 56.287 -0.365 0.000 0.958 126 K CB -0.382 31.795 32.500 -0.539 0.000 0.766 126 K HN 0.413 nan 8.250 nan 0.000 0.474 127 Y N 0.108 120.461 120.300 0.087 0.000 2.458 127 Y HA 0.290 4.842 4.550 0.003 0.000 0.256 127 Y C 1.765 177.715 175.900 0.083 0.000 1.159 127 Y CA -0.118 58.021 58.100 0.066 0.000 1.261 127 Y CB 0.747 39.226 38.460 0.032 0.000 1.119 127 Y HN 0.363 nan 8.280 nan 0.000 0.524 128 G N 0.596 109.587 108.800 0.319 0.000 2.498 128 G HA2 -0.331 3.631 3.960 0.003 0.000 0.229 128 G HA3 -0.331 3.631 3.960 0.003 0.000 0.229 128 G C -0.068 174.858 174.900 0.042 0.000 1.156 128 G CA 0.617 45.852 45.100 0.226 0.000 0.680 128 G HN 0.504 nan 8.290 nan 0.000 0.512 129 D N -1.948 118.277 120.400 -0.292 0.000 2.615 129 D HA 0.558 5.200 4.640 0.003 0.000 0.267 129 D C 0.536 176.285 176.300 -0.919 0.000 1.236 129 D CA -0.314 53.197 54.000 -0.814 0.000 0.839 129 D CB -0.044 40.541 40.800 -0.358 0.000 1.380 129 D HN 0.273 nan 8.370 nan 0.000 0.433 130 F N 0.958 120.154 119.950 -1.257 0.000 2.126 130 F HA 0.086 4.618 4.527 0.007 0.000 0.299 130 F C 2.109 177.696 175.800 -0.355 0.000 1.096 130 F CA 2.394 59.905 58.000 -0.815 0.000 1.255 130 F CB -0.325 38.290 39.000 -0.643 0.000 0.997 130 F HN 0.519 nan 8.300 nan 0.000 0.479 131 G N 0.188 108.856 108.800 -0.219 0.000 2.422 131 G HA2 -0.199 3.763 3.960 0.003 0.000 0.218 131 G HA3 -0.199 3.763 3.960 0.003 0.000 0.218 131 G C 1.741 176.498 174.900 -0.239 0.000 1.140 131 G CA 0.515 45.501 45.100 -0.191 0.000 0.775 131 G HN 0.182 nan 8.290 nan 0.000 0.545 132 K N 0.773 121.037 120.400 -0.226 0.000 2.116 132 K HA 0.189 4.511 4.320 0.003 0.000 0.203 132 K C 2.852 179.283 176.600 -0.281 0.000 1.052 132 K CA 0.949 57.120 56.287 -0.193 0.000 0.952 132 K CB -0.546 31.895 32.500 -0.098 0.000 0.729 132 K HN 0.236 nan 8.250 nan 0.000 0.446 133 A N 1.557 124.215 122.820 -0.270 0.000 1.933 133 A HA -0.125 4.197 4.320 0.003 0.000 0.218 133 A C 2.219 179.596 177.584 -0.345 0.000 1.175 133 A CA 1.855 53.753 52.037 -0.232 0.000 0.628 133 A CB -0.779 18.242 19.000 0.035 0.000 0.814 133 A HN 0.156 nan 8.150 nan 0.000 0.444 134 V N -2.490 117.148 119.914 -0.461 0.000 3.241 134 V HA -0.144 3.978 4.120 0.003 0.000 0.269 134 V C 1.423 177.365 176.094 -0.255 0.000 1.151 134 V CA 1.801 63.871 62.300 -0.383 0.000 1.158 134 V CB -1.087 30.459 31.823 -0.462 0.000 0.764 134 V HN 0.640 nan 8.190 nan 0.000 0.508 135 Q N 0.224 119.864 119.800 -0.267 0.000 2.280 135 Q HA 0.242 4.584 4.340 0.003 0.000 0.202 135 Q C -0.144 175.713 176.000 -0.238 0.000 0.903 135 Q CA 0.043 55.721 55.803 -0.209 0.000 0.948 135 Q CB 0.299 28.927 28.738 -0.184 0.000 1.058 135 Q HN 0.649 nan 8.270 nan 0.000 0.493 136 Q N -0.253 119.364 119.800 -0.305 0.000 2.377 136 Q HA 0.247 4.589 4.340 0.003 0.000 0.271 136 Q C -2.109 173.805 176.000 -0.144 0.000 1.077 136 Q CA -2.347 53.263 55.803 -0.323 0.000 0.820 136 Q CB 1.357 29.648 28.738 -0.746 0.000 1.347 136 Q HN -0.138 nan 8.270 nan 0.000 0.444 137 P HA -0.110 nan 4.420 nan 0.000 0.222 137 P C 0.135 177.466 177.300 0.052 0.000 1.147 137 P CA 1.251 64.354 63.100 0.005 0.000 0.790 137 P CB 0.316 32.032 31.700 0.026 0.000 0.780 138 D N -1.793 118.671 120.400 0.107 0.000 2.772 138 D HA 0.157 4.799 4.640 0.003 0.000 0.272 138 D C 1.465 177.958 176.300 0.321 0.000 1.314 138 D CA -0.492 53.631 54.000 0.206 0.000 0.835 138 D CB -0.881 40.060 40.800 0.235 0.000 1.080 138 D HN 0.012 nan 8.370 nan 0.000 0.482 139 G N 0.112 109.025 108.800 0.188 0.000 2.430 139 G HA2 0.137 4.098 3.960 0.003 0.000 0.216 139 G HA3 0.137 4.098 3.960 0.003 0.000 0.216 139 G C 0.615 175.711 174.900 0.327 0.000 1.146 139 G CA 0.223 45.450 45.100 0.213 0.000 0.793 139 G HN 0.291 nan 8.290 nan 0.000 0.537 140 L N -0.170 121.216 121.223 0.272 0.000 2.341 140 L HA 0.745 5.087 4.340 0.003 0.000 0.267 140 L C -0.674 176.256 176.870 0.100 0.000 1.009 140 L CA -1.144 53.861 54.840 0.275 0.000 0.819 140 L CB 2.443 44.560 42.059 0.098 0.000 1.323 140 L HN 0.037 nan 8.230 nan 0.000 0.425 141 A N 1.984 124.801 122.820 -0.004 0.000 2.335 141 A HA 0.746 5.068 4.320 0.003 0.000 0.304 141 A C -1.106 176.349 177.584 -0.215 0.000 1.118 141 A CA -0.442 51.369 52.037 -0.377 0.000 0.757 141 A CB 1.559 20.049 19.000 -0.850 0.000 1.188 141 A HN 0.341 nan 8.150 nan 0.000 0.460 142 V N 3.375 123.004 119.914 -0.474 0.000 2.409 142 V HA 0.367 4.489 4.120 0.003 0.000 0.291 142 V C -0.536 175.387 176.094 -0.285 0.000 1.020 142 V CA -0.534 61.495 62.300 -0.452 0.000 0.848 142 V CB 1.391 32.569 31.823 -1.074 0.000 0.990 142 V HN 0.814 nan 8.190 nan 0.000 0.430 143 L N 5.215 126.419 121.223 -0.031 0.000 2.260 143 L HA 0.764 5.105 4.340 0.003 0.000 0.289 143 L C 0.602 177.546 176.870 0.123 0.000 1.057 143 L CA 0.454 55.308 54.840 0.022 0.000 0.811 143 L CB 0.670 42.763 42.059 0.057 0.000 1.184 143 L HN 0.717 nan 8.230 nan 0.000 0.429 144 G N 6.397 115.300 108.800 0.172 0.000 2.372 144 G HA2 0.646 4.608 3.960 0.003 0.000 0.323 144 G HA3 0.646 4.608 3.960 0.003 0.000 0.323 144 G C -0.946 173.920 174.900 -0.056 0.000 1.152 144 G CA -0.442 44.793 45.100 0.226 0.000 0.906 144 G HN 0.588 nan 8.290 nan 0.000 0.460 145 I N 1.641 122.151 120.570 -0.100 0.000 2.499 145 I HA 0.296 4.468 4.170 0.003 0.000 0.288 145 I C -0.811 175.196 176.117 -0.183 0.000 1.048 145 I CA -0.668 60.539 61.300 -0.156 0.000 1.062 145 I CB 2.097 40.074 38.000 -0.038 0.000 1.238 145 I HN 0.252 nan 8.210 nan 0.000 0.426 146 F N 5.866 125.782 119.950 -0.056 0.000 2.418 146 F HA 0.344 4.873 4.527 0.003 0.000 0.341 146 F C -0.005 175.728 175.800 -0.112 0.000 1.120 146 F CA -0.279 57.597 58.000 -0.207 0.000 1.232 146 F CB 0.513 38.998 39.000 -0.858 0.000 1.175 146 F HN 0.153 nan 8.300 nan 0.000 0.569 147 L N 3.268 124.628 121.223 0.227 0.000 2.333 147 L HA 0.445 4.787 4.340 0.003 0.000 0.280 147 L C -0.300 176.723 176.870 0.255 0.000 1.004 147 L CA -0.731 54.233 54.840 0.206 0.000 0.820 147 L CB 1.652 43.844 42.059 0.222 0.000 1.247 147 L HN 0.603 nan 8.230 nan 0.000 0.416 148 K N 1.818 122.345 120.400 0.212 0.000 2.281 148 K HA 0.826 5.148 4.320 0.003 0.000 0.242 148 K C -1.182 175.477 176.600 0.098 0.000 0.971 148 K CA -0.933 55.482 56.287 0.214 0.000 0.834 148 K CB 1.981 34.631 32.500 0.251 0.000 1.181 148 K HN 0.155 nan 8.250 nan 0.000 0.435 149 V N 1.585 121.536 119.914 0.061 0.000 2.432 149 V HA 0.517 4.639 4.120 0.003 0.000 0.275 149 V C 0.466 176.569 176.094 0.015 0.000 1.043 149 V CA 0.656 62.964 62.300 0.014 0.000 0.925 149 V CB 0.449 32.270 31.823 -0.003 0.000 0.985 149 V HN 1.110 nan 8.190 nan 0.000 0.466 150 G N 3.567 112.370 108.800 0.005 0.000 3.183 150 G HA2 0.214 4.176 3.960 0.003 0.000 0.140 150 G HA3 0.214 4.176 3.960 0.003 0.000 0.140 150 G C 0.018 174.917 174.900 -0.002 0.000 1.209 150 G CA 0.291 45.395 45.100 0.006 0.000 1.438 150 G HN 0.807 nan 8.290 nan 0.000 0.700 151 S N 0.759 116.461 115.700 0.004 0.000 2.584 151 S HA 0.604 5.076 4.470 0.003 0.000 0.270 151 S C 0.614 175.211 174.600 -0.004 0.000 1.346 151 S CA 0.417 58.618 58.200 0.001 0.000 1.018 151 S CB 1.215 64.419 63.200 0.007 0.000 0.899 151 S HN 1.755 nan 8.310 nan 0.000 0.542 152 A N 1.096 123.912 122.820 -0.007 0.000 2.445 152 A HA 0.447 4.769 4.320 0.003 0.000 0.242 152 A C 0.309 177.898 177.584 0.009 0.000 1.075 152 A CA -0.419 51.612 52.037 -0.009 0.000 0.777 152 A CB -0.053 18.942 19.000 -0.008 0.000 1.013 152 A HN 0.771 nan 8.150 nan 0.000 0.493 153 K N 2.620 123.030 120.400 0.016 0.000 2.266 153 K HA 0.427 4.749 4.320 0.003 0.000 0.274 153 K C -2.255 174.383 176.600 0.062 0.000 1.090 153 K CA -2.152 54.162 56.287 0.045 0.000 0.925 153 K CB 0.932 33.470 32.500 0.064 0.000 1.225 153 K HN 0.292 nan 8.250 nan 0.000 0.458 154 P HA -0.109 nan 4.420 nan 0.000 0.216 154 P C 0.879 178.242 177.300 0.104 0.000 1.150 154 P CA 1.094 64.232 63.100 0.064 0.000 0.837 154 P CB 0.282 32.008 31.700 0.043 0.000 0.786 155 G N -0.696 108.173 108.800 0.114 0.000 2.559 155 G HA2 -0.180 3.781 3.960 0.003 0.000 0.216 155 G HA3 -0.180 3.781 3.960 0.003 0.000 0.216 155 G C 1.265 176.365 174.900 0.333 0.000 1.126 155 G CA 0.149 45.348 45.100 0.164 0.000 0.778 155 G HN 0.235 nan 8.290 nan 0.000 0.543 156 L N -0.207 121.181 121.223 0.275 0.000 2.446 156 L HA 0.287 4.628 4.340 0.003 0.000 0.219 156 L C 2.432 179.457 176.870 0.260 0.000 1.116 156 L CA 1.024 56.054 54.840 0.317 0.000 0.844 156 L CB 0.095 42.274 42.059 0.200 0.000 0.970 156 L HN 0.199 nan 8.230 nan 0.000 0.457 157 Q N 0.255 120.176 119.800 0.202 0.000 2.167 157 Q HA -0.224 4.118 4.340 0.003 0.000 0.202 157 Q C 2.203 178.303 176.000 0.167 0.000 0.970 157 Q CA 1.712 57.595 55.803 0.134 0.000 0.855 157 Q CB -0.213 28.580 28.738 0.091 0.000 0.911 157 Q HN 0.501 nan 8.270 nan 0.000 0.438 158 K N -0.838 119.725 120.400 0.271 0.000 2.147 158 K HA -0.105 4.217 4.320 0.003 0.000 0.205 158 K C 1.683 178.479 176.600 0.326 0.000 1.049 158 K CA 1.285 57.756 56.287 0.306 0.000 0.936 158 K CB 0.061 32.807 32.500 0.410 0.000 0.722 158 K HN 0.151 nan 8.250 nan 0.000 0.446 159 V N 0.675 120.741 119.914 0.254 0.000 2.270 159 V HA -0.229 3.893 4.120 0.003 0.000 0.245 159 V C 2.345 178.346 176.094 -0.154 0.000 1.043 159 V CA 1.510 63.780 62.300 -0.050 0.000 1.014 159 V CB -0.265 31.566 31.823 0.012 0.000 0.645 159 V HN 0.131 nan 8.190 nan 0.000 0.447 160 V N 0.326 120.225 119.914 -0.024 0.000 2.317 160 V HA -0.319 3.803 4.120 0.003 0.000 0.251 160 V C 2.225 178.269 176.094 -0.084 0.000 1.065 160 V CA 2.378 64.647 62.300 -0.053 0.000 1.049 160 V CB -0.683 31.134 31.823 -0.010 0.000 0.651 160 V HN 0.578 nan 8.190 nan 0.000 0.450 161 D N -0.898 119.487 120.400 -0.024 0.000 2.277 161 D HA -0.059 4.583 4.640 0.003 0.000 0.208 161 D C 1.887 178.160 176.300 -0.045 0.000 0.962 161 D CA 0.830 54.819 54.000 -0.019 0.000 0.865 161 D CB 0.228 41.044 40.800 0.027 0.000 0.939 161 D HN 0.356 nan 8.370 nan 0.000 0.510 162 V N 0.725 120.594 119.914 -0.075 0.000 3.461 162 V HA -0.009 4.112 4.120 0.003 0.000 0.267 162 V C 2.052 178.014 176.094 -0.220 0.000 1.186 162 V CA 0.375 62.607 62.300 -0.113 0.000 1.154 162 V CB -0.221 31.543 31.823 -0.099 0.000 0.802 162 V HN 0.146 nan 8.190 nan 0.000 0.474 163 L N -0.430 120.621 121.223 -0.286 0.000 2.191 163 L HA -0.129 4.212 4.340 0.003 0.000 0.212 163 L C 2.176 178.922 176.870 -0.207 0.000 1.103 163 L CA 1.442 56.074 54.840 -0.346 0.000 0.769 163 L CB -0.652 41.171 42.059 -0.392 0.000 0.908 163 L HN 0.342 nan 8.230 nan 0.000 0.438 164 D N -0.264 120.052 120.400 -0.140 0.000 2.218 164 D HA -0.146 4.496 4.640 0.003 0.000 0.204 164 D C 2.259 178.509 176.300 -0.083 0.000 0.976 164 D CA 1.682 55.626 54.000 -0.092 0.000 0.853 164 D CB 0.059 40.821 40.800 -0.064 0.000 0.939 164 D HN 0.393 nan 8.370 nan 0.000 0.481 165 S N 0.264 115.906 115.700 -0.096 0.000 2.558 165 S HA -0.007 4.465 4.470 0.003 0.000 0.217 165 S C 1.373 175.919 174.600 -0.089 0.000 0.975 165 S CA -0.274 57.879 58.200 -0.077 0.000 0.912 165 S CB -0.426 62.736 63.200 -0.064 0.000 0.776 165 S HN 0.403 nan 8.310 nan 0.000 0.526 166 I N -2.103 118.393 120.570 -0.122 0.000 3.061 166 I HA 0.517 4.689 4.170 0.003 0.000 0.341 166 I C 0.914 176.976 176.117 -0.091 0.000 1.457 166 I CA -0.765 60.468 61.300 -0.113 0.000 0.921 166 I CB 0.541 38.447 38.000 -0.156 0.000 1.845 166 I HN -0.051 nan 8.210 nan 0.000 0.535 167 K N 1.654 122.013 120.400 -0.067 0.000 2.097 167 K HA -0.025 4.297 4.320 0.003 0.000 0.206 167 K C 0.658 177.246 176.600 -0.019 0.000 1.049 167 K CA 1.809 58.068 56.287 -0.047 0.000 0.933 167 K CB 0.141 32.619 32.500 -0.035 0.000 0.717 167 K HN 0.702 nan 8.250 nan 0.000 0.442 168 T N -1.595 112.952 114.554 -0.012 0.000 2.932 168 T HA 0.248 4.599 4.350 0.003 0.000 0.289 168 T C -0.735 173.971 174.700 0.010 0.000 1.039 168 T CA -1.109 60.997 62.100 0.010 0.000 1.024 168 T CB 1.889 70.764 68.868 0.011 0.000 1.090 168 T HN 0.072 nan 8.240 nan 0.000 0.496 169 K N 0.286 120.704 120.400 0.030 0.000 2.491 169 K HA 0.291 4.613 4.320 0.003 0.000 0.279 169 K C 1.408 178.008 176.600 0.001 0.000 1.026 169 K CA 1.419 57.720 56.287 0.024 0.000 1.070 169 K CB -0.689 31.838 32.500 0.045 0.000 0.887 169 K HN 1.148 nan 8.250 nan 0.000 0.481 170 G N 3.055 111.846 108.800 -0.015 0.000 2.217 170 G HA2 -0.204 3.758 3.960 0.003 0.000 0.246 170 G HA3 -0.204 3.758 3.960 0.003 0.000 0.246 170 G C -0.314 174.570 174.900 -0.027 0.000 0.990 170 G CA -0.150 44.937 45.100 -0.022 0.000 0.627 170 G HN 0.548 nan 8.290 nan 0.000 0.522 171 K N 1.501 121.883 120.400 -0.030 0.000 2.298 171 K HA 0.563 4.885 4.320 0.003 0.000 0.280 171 K C 0.526 177.094 176.600 -0.054 0.000 1.032 171 K CA 0.625 56.889 56.287 -0.039 0.000 0.958 171 K CB 1.502 33.978 32.500 -0.041 0.000 0.978 171 K HN 0.742 nan 8.250 nan 0.000 0.472 172 S N 0.055 115.722 115.700 -0.054 0.000 2.632 172 S HA 0.875 5.347 4.470 0.003 0.000 0.289 172 S C -1.071 173.493 174.600 -0.060 0.000 1.115 172 S CA -0.960 57.201 58.200 -0.066 0.000 0.889 172 S CB 2.237 65.403 63.200 -0.057 0.000 1.116 172 S HN 0.615 nan 8.310 nan 0.000 0.486 173 A N 0.862 123.644 122.820 -0.064 0.000 2.549 173 A HA 0.678 5.000 4.320 0.003 0.000 0.297 173 A C -1.428 176.158 177.584 0.003 0.000 1.061 173 A CA -0.844 51.173 52.037 -0.034 0.000 0.690 173 A CB 0.893 19.865 19.000 -0.046 0.000 1.287 173 A HN 0.781 nan 8.150 nan 0.000 0.402 174 D N 0.351 120.765 120.400 0.023 0.000 2.488 174 D HA 0.304 4.946 4.640 0.003 0.000 0.238 174 D C -0.986 175.397 176.300 0.139 0.000 1.138 174 D CA 1.362 55.388 54.000 0.043 0.000 0.873 174 D CB 0.437 41.246 40.800 0.016 0.000 1.183 174 D HN 0.356 nan 8.370 nan 0.000 0.458 175 F N 1.578 121.470 119.950 -0.098 0.000 2.824 175 F HA 0.079 4.614 4.527 0.014 0.000 0.368 175 F C -0.171 175.578 175.800 -0.086 0.000 1.398 175 F CA -0.508 57.431 58.000 -0.102 0.000 1.142 175 F CB 0.325 39.224 39.000 -0.167 0.000 1.997 175 F HN 0.118 nan 8.300 nan 0.000 0.598 176 T N -1.571 112.867 114.554 -0.194 0.000 2.902 176 T HA 0.344 4.696 4.350 0.003 0.000 0.280 176 T C 0.493 175.074 174.700 -0.199 0.000 0.992 176 T CA -0.137 61.867 62.100 -0.161 0.000 1.015 176 T CB 1.205 70.022 68.868 -0.086 0.000 1.044 176 T HN 0.476 nan 8.240 nan 0.000 0.520 177 N N -1.335 117.302 118.700 -0.104 0.000 2.741 177 N HA -0.183 4.559 4.740 0.003 0.000 0.250 177 N C -0.964 174.510 175.510 -0.060 0.000 1.115 177 N CA 0.487 53.497 53.050 -0.066 0.000 0.724 177 N CB -1.755 36.690 38.487 -0.070 0.000 1.090 177 N HN 0.650 nan 8.380 nan 0.000 0.558 178 F N 1.493 121.327 119.950 -0.194 0.000 2.404 178 F HA 0.350 4.884 4.527 0.011 0.000 0.345 178 F C 0.229 176.108 175.800 0.133 0.000 1.110 178 F CA -0.939 57.006 58.000 -0.092 0.000 1.130 178 F CB 0.826 39.751 39.000 -0.126 0.000 1.129 178 F HN -0.047 nan 8.300 nan 0.000 0.500 179 D N 8.375 128.296 120.400 -0.799 0.000 2.443 179 D HA 0.274 4.916 4.640 0.003 0.000 0.221 179 D C -1.848 174.140 176.300 -0.520 0.000 1.097 179 D CA -2.451 51.292 54.000 -0.429 0.000 0.865 179 D CB 1.587 42.218 40.800 -0.282 0.000 1.034 179 D HN 0.294 nan 8.370 nan 0.000 0.511 180 P HA -0.030 nan 4.420 nan 0.000 0.237 180 P C 1.035 178.382 177.300 0.079 0.000 1.178 180 P CA 0.258 63.398 63.100 0.068 0.000 0.766 180 P CB 0.427 32.138 31.700 0.018 0.000 0.876 181 R N -0.087 120.465 120.500 0.087 0.000 2.193 181 R HA -0.021 4.321 4.340 0.003 0.000 0.229 181 R C 2.379 178.694 176.300 0.025 0.000 1.110 181 R CA 1.287 57.444 56.100 0.096 0.000 0.988 181 R CB -0.988 29.348 30.300 0.060 0.000 0.871 181 R HN 0.234 nan 8.270 nan 0.000 0.458 182 G N 0.229 109.011 108.800 -0.030 0.000 2.776 182 G HA2 -0.080 3.882 3.960 0.003 0.000 0.209 182 G HA3 -0.080 3.882 3.960 0.003 0.000 0.209 182 G C 1.104 176.042 174.900 0.062 0.000 1.145 182 G CA 0.055 45.154 45.100 -0.002 0.000 0.791 182 G HN 0.178 nan 8.290 nan 0.000 0.530 183 L N -0.057 121.210 121.223 0.074 0.000 2.640 183 L HA 0.388 4.730 4.340 0.003 0.000 0.230 183 L C 0.478 177.379 176.870 0.052 0.000 1.123 183 L CA -0.159 54.733 54.840 0.087 0.000 0.900 183 L CB 0.138 42.221 42.059 0.040 0.000 1.146 183 L HN 0.069 nan 8.230 nan 0.000 0.484 184 L N 1.434 122.680 121.223 0.038 0.000 2.357 184 L HA 0.388 4.730 4.340 0.003 0.000 0.273 184 L C -1.838 175.037 176.870 0.008 0.000 1.080 184 L CA -1.794 53.056 54.840 0.016 0.000 0.803 184 L CB 0.846 42.903 42.059 -0.002 0.000 1.174 184 L HN -0.145 nan 8.230 nan 0.000 0.443 185 P HA 0.055 nan 4.420 nan 0.000 0.279 185 P C 0.139 177.425 177.300 -0.023 0.000 1.282 185 P CA -0.426 62.669 63.100 -0.007 0.000 0.788 185 P CB 1.005 32.699 31.700 -0.011 0.000 1.139 186 E N -0.064 120.120 120.200 -0.027 0.000 2.047 186 E HA -0.088 4.264 4.350 0.003 0.000 0.191 186 E C 0.553 177.123 176.600 -0.049 0.000 0.987 186 E CA 0.674 57.054 56.400 -0.034 0.000 0.799 186 E CB -0.096 29.585 29.700 -0.032 0.000 0.752 186 E HN 0.372 nan 8.360 nan 0.000 0.449 187 S N -0.396 115.265 115.700 -0.066 0.000 2.554 187 S HA 0.253 4.725 4.470 0.003 0.000 0.278 187 S C 0.441 174.991 174.600 -0.084 0.000 1.242 187 S CA -0.659 57.488 58.200 -0.089 0.000 1.051 187 S CB 1.006 64.124 63.200 -0.137 0.000 0.986 187 S HN 0.316 nan 8.310 nan 0.000 0.502 188 L N 2.984 124.169 121.223 -0.064 0.000 2.791 188 L HA 0.287 4.629 4.340 0.003 0.000 0.239 188 L C -0.144 176.743 176.870 0.029 0.000 1.203 188 L CA -0.306 54.521 54.840 -0.023 0.000 1.002 188 L CB -0.184 41.865 42.059 -0.017 0.000 1.295 188 L HN 0.540 nan 8.230 nan 0.000 0.504 189 D N 1.271 121.601 120.400 -0.117 0.000 2.472 189 D HA 0.169 4.811 4.640 0.003 0.000 0.237 189 D C -0.393 175.790 176.300 -0.195 0.000 1.141 189 D CA 0.789 54.645 54.000 -0.240 0.000 0.875 189 D CB 0.587 40.985 40.800 -0.669 0.000 1.192 189 D HN 0.145 nan 8.370 nan 0.000 0.450 190 Y N -1.329 118.903 120.300 -0.114 0.000 2.655 190 Y HA 0.621 5.174 4.550 0.004 0.000 0.336 190 Y C -1.354 174.538 175.900 -0.012 0.000 1.154 190 Y CA -1.483 56.559 58.100 -0.097 0.000 1.055 190 Y CB 1.024 39.481 38.460 -0.004 0.000 1.295 190 Y HN 0.229 nan 8.280 nan 0.000 0.465 191 W N 0.784 122.339 121.300 0.426 0.000 2.578 191 W HA 0.637 5.298 4.660 0.002 0.000 0.346 191 W C -0.690 176.088 176.519 0.432 0.000 1.075 191 W CA -0.740 56.806 57.345 0.333 0.000 1.233 191 W CB 2.262 31.887 29.460 0.275 0.000 1.358 191 W HN 0.714 nan 8.180 nan 0.000 0.574 192 T N 2.207 117.124 114.554 0.604 0.000 2.916 192 T HA 0.653 5.005 4.350 0.003 0.000 0.305 192 T C -1.680 173.293 174.700 0.456 0.000 1.119 192 T CA -0.228 62.150 62.100 0.464 0.000 1.008 192 T CB 1.392 70.487 68.868 0.379 0.000 1.129 192 T HN 0.340 nan 8.240 nan 0.000 0.480 193 Y N 1.687 122.133 120.300 0.244 0.000 2.677 193 Y HA 0.781 5.332 4.550 0.002 0.000 0.334 193 Y C -3.285 172.753 175.900 0.230 0.000 1.196 193 Y CA -2.529 55.692 58.100 0.200 0.000 1.059 193 Y CB 0.570 39.133 38.460 0.171 0.000 1.315 193 Y HN 0.402 nan 8.280 nan 0.000 0.455 194 P HA 0.543 nan 4.420 nan 0.000 0.292 194 P C -0.475 176.928 177.300 0.172 0.000 1.287 194 P CA 0.334 63.480 63.100 0.077 0.000 0.800 194 P CB 1.950 33.727 31.700 0.128 0.000 0.945 195 G N 0.942 109.839 108.800 0.161 0.000 2.933 195 G HA2 0.543 4.505 3.960 0.003 0.000 0.203 195 G HA3 0.543 4.505 3.960 0.003 0.000 0.203 195 G C -1.214 173.873 174.900 0.313 0.000 1.170 195 G CA -0.273 45.038 45.100 0.351 0.000 0.880 195 G HN 0.540 nan 8.290 nan 0.000 0.573 196 S N -1.602 114.366 115.700 0.445 0.000 2.661 196 S HA 0.657 5.129 4.470 0.003 0.000 0.285 196 S C -0.501 174.332 174.600 0.388 0.000 1.138 196 S CA -0.681 57.696 58.200 0.296 0.000 0.855 196 S CB 0.984 64.305 63.200 0.202 0.000 1.136 196 S HN 0.554 nan 8.310 nan 0.000 0.484 197 L N 2.008 123.360 121.223 0.215 0.000 2.506 197 L HA 0.181 4.523 4.340 0.003 0.000 0.281 197 L C 1.645 178.656 176.870 0.236 0.000 1.228 197 L CA 0.162 55.135 54.840 0.220 0.000 0.850 197 L CB 0.292 42.397 42.059 0.076 0.000 1.110 197 L HN 0.951 nan 8.230 nan 0.000 0.496 198 T N -3.577 111.162 114.554 0.308 0.000 3.069 198 T HA 0.102 4.454 4.350 0.003 0.000 0.252 198 T C 0.507 175.342 174.700 0.225 0.000 1.053 198 T CA 0.041 62.308 62.100 0.280 0.000 0.964 198 T CB -0.178 68.871 68.868 0.301 0.000 1.005 198 T HN 0.726 nan 8.240 nan 0.000 0.532 199 T N -0.455 114.084 114.554 -0.026 0.000 2.924 199 T HA 0.641 4.993 4.350 0.003 0.000 0.291 199 T C -3.333 170.793 174.700 -0.955 0.000 1.045 199 T CA -2.543 59.190 62.100 -0.612 0.000 1.015 199 T CB 1.539 70.095 68.868 -0.520 0.000 1.103 199 T HN -0.224 nan 8.240 nan 0.000 0.496 200 P HA 0.112 nan 4.420 nan 0.000 0.263 200 P C -1.703 174.960 177.300 -1.061 0.000 1.175 200 P CA -0.885 61.127 63.100 -1.813 0.000 0.761 200 P CB 0.031 29.888 31.700 -3.072 0.000 0.794 201 P HA 0.129 nan 4.420 nan 0.000 0.255 201 P C 0.142 177.223 177.300 -0.364 0.000 1.301 201 P CA 0.117 62.847 63.100 -0.617 0.000 0.817 201 P CB 0.012 31.611 31.700 -0.168 0.000 1.259 202 L N -2.569 118.456 121.223 -0.330 0.000 3.865 202 L HA -0.203 4.139 4.340 0.003 0.000 0.408 202 L C 0.271 177.123 176.870 -0.030 0.000 1.209 202 L CA 0.080 54.837 54.840 -0.138 0.000 0.940 202 L CB -2.241 39.761 42.059 -0.096 0.000 1.971 202 L HN 0.094 nan 8.230 nan 0.000 0.899 203 L N 0.633 121.831 121.223 -0.041 0.000 2.456 203 L HA 0.069 4.411 4.340 0.003 0.000 0.272 203 L C 1.249 178.130 176.870 0.018 0.000 1.189 203 L CA 0.296 55.126 54.840 -0.016 0.000 0.846 203 L CB 0.334 42.362 42.059 -0.052 0.000 1.111 203 L HN 0.141 nan 8.230 nan 0.000 0.475 204 E N 2.071 122.286 120.200 0.026 0.000 2.122 204 E HA 0.079 4.431 4.350 0.003 0.000 0.288 204 E C 0.153 176.768 176.600 0.026 0.000 1.260 204 E CA -0.237 56.194 56.400 0.052 0.000 1.344 204 E CB 0.100 29.836 29.700 0.060 0.000 1.337 204 E HN 0.712 nan 8.360 nan 0.000 0.484 205 C N -1.359 117.946 119.300 0.009 0.000 3.525 205 C HA 0.393 4.855 4.460 0.003 0.000 0.289 205 C C 0.461 175.438 174.990 -0.022 0.000 1.496 205 C CA -0.635 58.370 59.018 -0.022 0.000 1.804 205 C CB -0.891 26.803 27.740 -0.075 0.000 2.708 205 C HN 0.128 nan 8.230 nan 0.000 0.642 206 V N 2.254 122.144 119.914 -0.040 0.000 2.459 206 V HA 0.443 4.565 4.120 0.003 0.000 0.295 206 V C 0.116 176.085 176.094 -0.209 0.000 1.029 206 V CA 0.352 62.535 62.300 -0.196 0.000 0.874 206 V CB 1.716 33.295 31.823 -0.406 0.000 0.985 206 V HN 0.429 nan 8.190 nan 0.000 0.438 207 T N 4.657 119.056 114.554 -0.258 0.000 2.727 207 T HA 0.270 4.622 4.350 0.003 0.000 0.298 207 T C -0.463 173.994 174.700 -0.405 0.000 0.942 207 T CA 0.006 61.953 62.100 -0.256 0.000 0.997 207 T CB 0.041 68.775 68.868 -0.223 0.000 0.917 207 T HN 0.564 nan 8.240 nan 0.000 0.487 208 W N 3.522 124.600 121.300 -0.370 0.000 2.315 208 W HA 0.553 5.212 4.660 -0.001 0.000 0.316 208 W C 0.031 176.419 176.519 -0.219 0.000 1.211 208 W CA -0.742 56.391 57.345 -0.354 0.000 1.201 208 W CB 0.570 29.643 29.460 -0.645 0.000 1.184 208 W HN 0.459 nan 8.180 nan 0.000 0.544 209 I N 4.608 125.217 120.570 0.066 0.000 2.493 209 I HA 0.193 4.365 4.170 0.003 0.000 0.279 209 I C -0.873 175.318 176.117 0.123 0.000 1.045 209 I CA -0.836 60.474 61.300 0.017 0.000 1.106 209 I CB 0.940 38.771 38.000 -0.281 0.000 1.216 209 I HN -0.087 nan 8.210 nan 0.000 0.459 210 V N 6.913 126.981 119.914 0.257 0.000 2.347 210 V HA 0.378 4.500 4.120 0.003 0.000 0.280 210 V C 0.367 176.625 176.094 0.274 0.000 1.021 210 V CA -0.576 61.842 62.300 0.196 0.000 0.847 210 V CB 1.655 33.566 31.823 0.146 0.000 0.990 210 V HN 0.496 nan 8.190 nan 0.000 0.444 211 L N 4.337 125.619 121.223 0.098 0.000 2.426 211 L HA 0.283 4.624 4.340 0.003 0.000 0.271 211 L C 1.654 178.579 176.870 0.091 0.000 1.169 211 L CA -0.041 54.832 54.840 0.056 0.000 0.836 211 L CB 0.606 42.661 42.059 -0.008 0.000 1.112 211 L HN 0.703 nan 8.230 nan 0.000 0.465 212 K N 2.163 122.451 120.400 -0.187 0.000 2.103 212 K HA -0.073 4.249 4.320 0.003 0.000 0.204 212 K C 0.667 177.266 176.600 -0.002 0.000 1.052 212 K CA 0.849 56.988 56.287 -0.247 0.000 0.945 212 K CB 0.259 32.221 32.500 -0.898 0.000 0.722 212 K HN 0.613 nan 8.250 nan 0.000 0.443 213 E N 2.446 122.603 120.200 -0.071 0.000 2.194 213 E HA 0.152 4.503 4.350 0.003 0.000 0.284 213 E C -2.361 174.259 176.600 0.033 0.000 1.035 213 E CA -2.693 53.694 56.400 -0.021 0.000 0.836 213 E CB 0.980 30.639 29.700 -0.069 0.000 1.070 213 E HN 0.134 nan 8.360 nan 0.000 0.401 214 P HA 0.110 nan 4.420 nan 0.000 0.274 214 P C -0.161 177.166 177.300 0.046 0.000 1.246 214 P CA -0.183 62.935 63.100 0.030 0.000 0.795 214 P CB 0.750 32.441 31.700 -0.016 0.000 1.006 215 I N -1.679 118.926 120.570 0.059 0.000 2.664 215 I HA 0.556 4.728 4.170 0.003 0.000 0.308 215 I C -0.015 176.148 176.117 0.076 0.000 0.984 215 I CA -0.913 60.426 61.300 0.065 0.000 1.213 215 I CB 1.718 39.764 38.000 0.076 0.000 1.379 215 I HN 0.262 nan 8.210 nan 0.000 0.501 216 S N 4.629 120.365 115.700 0.060 0.000 2.449 216 S HA 0.723 5.195 4.470 0.003 0.000 0.310 216 S C -0.353 174.264 174.600 0.027 0.000 1.096 216 S CA -0.576 57.654 58.200 0.050 0.000 1.095 216 S CB 1.250 64.475 63.200 0.042 0.000 1.007 216 S HN 0.906 nan 8.310 nan 0.000 0.474 217 V N 0.892 120.808 119.914 0.003 0.000 3.019 217 V HA 0.916 5.038 4.120 0.003 0.000 0.317 217 V C 0.189 176.245 176.094 -0.063 0.000 1.094 217 V CA -0.702 61.571 62.300 -0.047 0.000 1.000 217 V CB 1.278 33.029 31.823 -0.120 0.000 1.060 217 V HN 1.116 nan 8.190 nan 0.000 0.443 218 S N 1.208 116.858 115.700 -0.083 0.000 2.652 218 S HA 0.323 4.795 4.470 0.003 0.000 0.270 218 S C 1.338 175.877 174.600 -0.101 0.000 1.243 218 S CA 0.103 58.261 58.200 -0.070 0.000 0.999 218 S CB 1.169 64.335 63.200 -0.056 0.000 0.973 218 S HN 1.764 nan 8.310 nan 0.000 0.544 219 S N 0.668 116.325 115.700 -0.072 0.000 2.399 219 S HA -0.169 4.302 4.470 0.003 0.000 0.231 219 S C 1.314 175.857 174.600 -0.095 0.000 1.022 219 S CA 1.297 59.452 58.200 -0.074 0.000 0.983 219 S CB -0.819 62.356 63.200 -0.042 0.000 0.803 219 S HN 0.789 nan 8.310 nan 0.000 0.480 220 E N 1.632 121.781 120.200 -0.085 0.000 2.106 220 E HA -0.052 4.300 4.350 0.003 0.000 0.192 220 E C 2.386 178.906 176.600 -0.133 0.000 0.984 220 E CA 1.191 57.539 56.400 -0.086 0.000 0.806 220 E CB -0.344 29.320 29.700 -0.060 0.000 0.750 220 E HN 0.676 nan 8.360 nan 0.000 0.458 221 Q N -0.007 119.689 119.800 -0.174 0.000 2.050 221 Q HA -0.145 4.197 4.340 0.003 0.000 0.202 221 Q C 2.422 178.130 176.000 -0.486 0.000 0.980 221 Q CA 1.978 57.616 55.803 -0.276 0.000 0.840 221 Q CB -0.241 28.335 28.738 -0.271 0.000 0.898 221 Q HN 0.413 nan 8.270 nan 0.000 0.424 222 V N -1.717 117.902 119.914 -0.491 0.000 2.515 222 V HA -0.163 3.959 4.120 0.003 0.000 0.250 222 V C 2.019 177.916 176.094 -0.329 0.000 1.058 222 V CA 1.106 63.039 62.300 -0.612 0.000 1.064 222 V CB -0.627 30.974 31.823 -0.369 0.000 0.675 222 V HN 0.261 nan 8.190 nan 0.000 0.461 223 L N 0.135 121.246 121.223 -0.187 0.000 2.131 223 L HA -0.105 4.237 4.340 0.003 0.000 0.210 223 L C 2.722 179.549 176.870 -0.072 0.000 1.092 223 L CA 2.091 56.880 54.840 -0.086 0.000 0.759 223 L CB -1.081 40.943 42.059 -0.057 0.000 0.903 223 L HN 0.449 nan 8.230 nan 0.000 0.435 224 K N -0.971 119.368 120.400 -0.102 0.000 2.148 224 K HA -0.137 4.185 4.320 0.003 0.000 0.204 224 K C 2.047 178.638 176.600 -0.014 0.000 1.050 224 K CA 0.851 57.103 56.287 -0.058 0.000 0.942 224 K CB -0.102 32.357 32.500 -0.068 0.000 0.724 224 K HN 0.071 nan 8.250 nan 0.000 0.446 225 F N 1.590 121.305 119.950 -0.391 0.000 2.161 225 F HA -0.136 4.401 4.527 0.016 0.000 0.300 225 F C 1.938 177.558 175.800 -0.300 0.000 1.089 225 F CA 1.216 58.833 58.000 -0.639 0.000 1.282 225 F CB -0.594 37.577 39.000 -1.382 0.000 1.010 225 F HN -0.042 nan 8.300 nan 0.000 0.485 226 R N 0.101 120.645 120.500 0.075 0.000 2.323 226 R HA -0.043 4.299 4.340 0.003 0.000 0.198 226 R C 1.539 177.916 176.300 0.128 0.000 0.988 226 R CA 0.396 56.634 56.100 0.229 0.000 1.041 226 R CB -0.194 30.220 30.300 0.190 0.000 0.926 226 R HN 0.278 nan 8.270 nan 0.000 0.476 227 K N 0.276 120.712 120.400 0.061 0.000 2.393 227 K HA 0.131 4.453 4.320 0.003 0.000 0.193 227 K C 0.415 177.027 176.600 0.020 0.000 1.026 227 K CA 0.013 56.318 56.287 0.030 0.000 1.064 227 K CB 0.312 32.812 32.500 -0.001 0.000 0.833 227 K HN 0.055 nan 8.250 nan 0.000 0.521 228 L N 1.302 122.548 121.223 0.039 0.000 2.473 228 L HA 0.000 4.342 4.340 0.003 0.000 0.265 228 L C 0.128 176.994 176.870 -0.007 0.000 1.243 228 L CA 0.231 55.086 54.840 0.025 0.000 0.822 228 L CB 0.239 42.357 42.059 0.097 0.000 1.101 228 L HN 0.161 nan 8.230 nan 0.000 0.507 229 N N -0.554 118.136 118.700 -0.017 0.000 2.269 229 N HA 0.264 5.006 4.740 0.003 0.000 0.304 229 N C -0.080 175.436 175.510 0.011 0.000 1.072 229 N CA -0.724 52.316 53.050 -0.017 0.000 0.802 229 N CB 1.663 40.169 38.487 0.032 0.000 1.348 229 N HN 0.347 nan 8.380 nan 0.000 0.484 230 F N 0.535 120.529 119.950 0.072 0.000 2.259 230 F HA -0.039 4.468 4.527 -0.033 0.000 0.298 230 F C 1.639 177.460 175.800 0.034 0.000 1.088 230 F CA 0.328 58.362 58.000 0.057 0.000 1.358 230 F CB -0.258 38.780 39.000 0.063 0.000 1.040 230 F HN 0.495 nan 8.300 nan 0.000 0.505 231 N N 0.618 119.449 118.700 0.217 0.000 2.408 231 N HA 0.198 4.939 4.740 0.003 0.000 0.260 231 N C 0.499 176.057 175.510 0.079 0.000 1.242 231 N CA 0.136 53.259 53.050 0.123 0.000 0.959 231 N CB 0.701 39.247 38.487 0.098 0.000 1.201 231 N HN 0.079 nan 8.380 nan 0.000 0.511 232 G N -0.735 108.096 108.800 0.053 0.000 2.572 232 G HA2 0.091 4.052 3.960 0.003 0.000 0.261 232 G HA3 0.091 4.052 3.960 0.003 0.000 0.261 232 G C -0.311 174.604 174.900 0.025 0.000 1.197 232 G CA -0.519 44.600 45.100 0.032 0.000 0.870 232 G HN 0.754 nan 8.290 nan 0.000 0.548 233 E N -0.347 119.862 120.200 0.015 0.000 2.452 233 E HA 0.313 4.665 4.350 0.003 0.000 0.261 233 E C 1.361 177.968 176.600 0.011 0.000 0.987 233 E CA 0.855 57.261 56.400 0.011 0.000 0.926 233 E CB 0.042 29.744 29.700 0.003 0.000 0.934 233 E HN 1.055 nan 8.360 nan 0.000 0.452 234 G N 3.427 112.234 108.800 0.012 0.000 2.162 234 G HA2 -0.301 3.661 3.960 0.003 0.000 0.260 234 G HA3 -0.301 3.661 3.960 0.003 0.000 0.260 234 G C -0.126 174.782 174.900 0.013 0.000 0.976 234 G CA 0.598 45.704 45.100 0.011 0.000 0.655 234 G HN 0.595 nan 8.290 nan 0.000 0.533 235 E N 0.393 120.604 120.200 0.019 0.000 2.232 235 E HA 0.519 4.871 4.350 0.003 0.000 0.264 235 E C -2.426 174.191 176.600 0.028 0.000 0.973 235 E CA -2.225 54.188 56.400 0.021 0.000 0.849 235 E CB 1.082 30.797 29.700 0.025 0.000 1.198 235 E HN 0.089 nan 8.360 nan 0.000 0.407 236 P HA -0.047 nan 4.420 nan 0.000 0.265 236 P C -0.840 176.490 177.300 0.050 0.000 1.193 236 P CA 0.199 63.319 63.100 0.035 0.000 0.765 236 P CB 0.387 32.107 31.700 0.032 0.000 0.823 237 E N 2.587 122.817 120.200 0.050 0.000 2.324 237 E HA 0.059 4.411 4.350 0.003 0.000 0.271 237 E C -0.655 175.995 176.600 0.084 0.000 1.028 237 E CA -0.139 56.298 56.400 0.061 0.000 0.890 237 E CB 0.318 30.046 29.700 0.047 0.000 1.004 237 E HN 0.366 nan 8.360 nan 0.000 0.431 238 E N 4.739 125.010 120.200 0.118 0.000 2.255 238 E HA 0.227 4.579 4.350 0.003 0.000 0.256 238 E C -0.704 175.986 176.600 0.150 0.000 0.887 238 E CA -0.488 56.017 56.400 0.176 0.000 0.782 238 E CB 1.367 31.231 29.700 0.274 0.000 1.214 238 E HN 0.496 nan 8.360 nan 0.000 0.417 239 L N 2.963 124.242 121.223 0.093 0.000 2.490 239 L HA 0.160 4.502 4.340 0.003 0.000 0.274 239 L C 0.611 177.330 176.870 -0.252 0.000 1.201 239 L CA 0.223 55.058 54.840 -0.009 0.000 0.869 239 L CB 0.288 42.376 42.059 0.048 0.000 1.123 239 L HN 0.533 nan 8.230 nan 0.000 0.484 240 M N 6.045 125.358 119.600 -0.479 0.000 2.383 240 M HA 0.349 4.831 4.480 0.003 0.000 0.337 240 M C -0.825 175.240 176.300 -0.392 0.000 1.422 240 M CA -0.310 54.311 55.300 -1.132 0.000 1.333 240 M CB -0.081 32.134 32.600 -0.643 0.000 1.488 240 M HN 0.464 nan 8.290 nan 0.000 0.454 241 V N 1.120 120.810 119.914 -0.373 0.000 3.114 241 V HA 0.561 4.683 4.120 0.003 0.000 0.308 241 V C -0.494 175.570 176.094 -0.050 0.000 1.168 241 V CA -0.942 61.303 62.300 -0.091 0.000 1.015 241 V CB 1.970 33.882 31.823 0.148 0.000 1.050 241 V HN 0.758 nan 8.190 nan 0.000 0.433 242 D N 2.178 122.576 120.400 -0.002 0.000 2.699 242 D HA -0.149 4.493 4.640 0.003 0.000 0.239 242 D C 0.277 176.368 176.300 -0.348 0.000 1.136 242 D CA 1.379 55.421 54.000 0.069 0.000 0.668 242 D CB -0.900 39.965 40.800 0.107 0.000 1.060 242 D HN 1.084 nan 8.370 nan 0.000 0.429 243 N N 0.301 118.699 118.700 -0.503 0.000 2.758 243 N HA 0.048 4.789 4.740 0.003 0.000 0.293 243 N C -0.134 175.014 175.510 -0.604 0.000 1.273 243 N CA -0.593 51.713 53.050 -1.240 0.000 1.022 243 N CB -0.438 37.542 38.487 -0.844 0.000 1.334 243 N HN 0.417 nan 8.380 nan 0.000 0.519 244 W N -0.400 120.747 121.300 -0.256 0.000 2.632 244 W HA 0.529 5.190 4.660 0.002 0.000 0.328 244 W C -0.340 176.342 176.519 0.272 0.000 1.044 244 W CA -1.137 56.275 57.345 0.111 0.000 1.225 244 W CB 0.632 30.139 29.460 0.079 0.000 1.396 244 W HN -0.133 nan 8.180 nan 0.000 0.499 245 R N 4.630 125.391 120.500 0.435 0.000 2.390 245 R HA 0.317 4.658 4.340 0.003 0.000 0.291 245 R C -2.002 174.451 176.300 0.255 0.000 1.070 245 R CA -1.270 54.954 56.100 0.207 0.000 1.014 245 R CB 1.030 31.461 30.300 0.219 0.000 1.007 245 R HN 0.201 nan 8.270 nan 0.000 0.466 246 P HA 0.079 nan 4.420 nan 0.000 0.274 246 P C -1.025 176.324 177.300 0.081 0.000 1.256 246 P CA -0.368 62.883 63.100 0.252 0.000 0.795 246 P CB 0.581 32.367 31.700 0.143 0.000 1.038 247 A N 1.631 124.483 122.820 0.052 0.000 2.540 247 A HA 0.127 4.449 4.320 0.003 0.000 0.239 247 A C 0.470 178.030 177.584 -0.041 0.000 1.061 247 A CA 0.198 52.214 52.037 -0.036 0.000 0.758 247 A CB -0.463 18.510 19.000 -0.045 0.000 0.991 247 A HN 0.427 nan 8.150 nan 0.000 0.502 248 Q N 0.933 120.697 119.800 -0.059 0.000 2.248 248 Q HA 0.488 4.830 4.340 0.003 0.000 0.263 248 Q C -2.508 173.463 176.000 -0.048 0.000 1.007 248 Q CA -2.084 53.694 55.803 -0.043 0.000 0.877 248 Q CB 0.359 29.086 28.738 -0.019 0.000 1.315 248 Q HN 0.485 nan 8.270 nan 0.000 0.454 249 P HA 0.011 nan 4.420 nan 0.000 0.268 249 P C 0.503 177.783 177.300 -0.033 0.000 1.204 249 P CA -0.190 62.889 63.100 -0.036 0.000 0.768 249 P CB 0.528 32.214 31.700 -0.025 0.000 0.842 250 L N 3.389 124.582 121.223 -0.050 0.000 2.156 250 L HA -0.087 4.255 4.340 0.003 0.000 0.208 250 L C 1.092 177.956 176.870 -0.009 0.000 1.095 250 L CA 1.531 56.339 54.840 -0.053 0.000 0.770 250 L CB -0.811 41.200 42.059 -0.080 0.000 0.914 250 L HN 0.430 nan 8.230 nan 0.000 0.439 251 K N -0.822 119.575 120.400 -0.005 0.000 1.939 251 K HA -0.391 3.931 4.320 0.003 0.000 0.165 251 K C 0.529 177.140 176.600 0.018 0.000 1.508 251 K CA 1.777 58.070 56.287 0.010 0.000 0.525 251 K CB -1.264 31.249 32.500 0.021 0.000 0.615 251 K HN 0.420 nan 8.250 nan 0.000 0.888 252 N N 2.137 120.856 118.700 0.031 0.000 3.331 252 N HA 0.064 4.806 4.740 0.003 0.000 0.303 252 N C -1.050 174.491 175.510 0.052 0.000 1.326 252 N CA 0.039 53.111 53.050 0.035 0.000 1.207 252 N CB 0.129 38.637 38.487 0.034 0.000 1.477 252 N HN 0.173 nan 8.380 nan 0.000 0.541 253 R N 0.827 121.357 120.500 0.049 0.000 2.725 253 R HA 0.310 4.651 4.340 0.003 0.000 0.277 253 R C -1.050 175.283 176.300 0.055 0.000 0.987 253 R CA -0.682 55.464 56.100 0.076 0.000 0.901 253 R CB 2.177 32.546 30.300 0.116 0.000 1.207 253 R HN 0.336 nan 8.270 nan 0.000 0.463 254 Q N 2.027 121.875 119.800 0.080 0.000 2.316 254 Q HA 0.449 4.790 4.340 0.003 0.000 0.264 254 Q C -0.563 175.502 176.000 0.109 0.000 0.987 254 Q CA -0.579 55.265 55.803 0.069 0.000 0.852 254 Q CB 2.496 31.272 28.738 0.062 0.000 1.287 254 Q HN 0.408 nan 8.270 nan 0.000 0.448 255 I N 2.631 123.249 120.570 0.081 0.000 2.395 255 I HA 0.225 4.397 4.170 0.003 0.000 0.289 255 I C 0.028 176.245 176.117 0.167 0.000 1.023 255 I CA -0.249 61.138 61.300 0.145 0.000 1.350 255 I CB 0.646 38.672 38.000 0.043 0.000 1.409 255 I HN 0.339 nan 8.210 nan 0.000 0.507 256 K N 4.810 125.343 120.400 0.222 0.000 2.156 256 K HA 0.791 5.113 4.320 0.003 0.000 0.254 256 K C -0.723 175.995 176.600 0.196 0.000 0.950 256 K CA -0.726 55.657 56.287 0.161 0.000 0.849 256 K CB 2.167 34.736 32.500 0.116 0.000 1.100 256 K HN 0.680 nan 8.250 nan 0.000 0.434 257 A N 0.622 123.470 122.820 0.046 0.000 2.337 257 A HA 0.300 4.622 4.320 0.003 0.000 0.329 257 A C 0.615 178.044 177.584 -0.259 0.000 1.146 257 A CA -0.649 51.276 52.037 -0.186 0.000 0.800 257 A CB 1.054 19.753 19.000 -0.502 0.000 1.220 257 A HN 0.775 nan 8.150 nan 0.000 0.472 258 S N 0.649 116.099 115.700 -0.417 0.000 2.593 258 S HA 0.309 4.781 4.470 0.003 0.000 0.217 258 S C 0.159 174.798 174.600 0.064 0.000 0.966 258 S CA 0.414 58.408 58.200 -0.342 0.000 0.914 258 S CB -0.783 61.853 63.200 -0.940 0.000 0.776 258 S HN 1.235 nan 8.310 nan 0.000 0.523 259 F N 0.316 120.218 119.950 -0.079 0.000 2.643 259 F HA 0.861 5.390 4.527 0.003 0.000 0.314 259 F C -0.781 174.820 175.800 -0.333 0.000 1.096 259 F CA -1.487 56.398 58.000 -0.191 0.000 0.953 259 F CB 1.135 39.984 39.000 -0.251 0.000 1.345 259 F HN -0.038 nan 8.300 nan 0.000 0.468 260 K N 0.000 120.129 120.400 -0.452 0.000 2.780 260 K HA 0.000 4.322 4.320 0.003 0.000 0.191 260 K CA 0.000 56.005 56.287 -0.470 0.000 0.838 260 K CB 0.000 32.101 32.500 -0.665 0.000 1.064 260 K HN 0.000 nan 8.250 nan 0.000 0.543