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 2vae_1_G DATA FIRST_RESID 7 DATA SEQUENCE VIKEFMRFKV RMEGSVNGHE FEIEGEGEGR PYEGTQTAKL KVTKGGPLPF DATA SEQUENCE AWDILSPQFX XXSKVYVKHP ADIPDYKKLS FPEGFKWERV MNFEDGGVVT DATA SEQUENCE VTQDSSLQDG CFIYKVKFIG VNFPSDGPVM QKKTMGWEPS TERLYPRDGV DATA SEQUENCE LKGEIHKALK LKDGGHYLVE FKSIYMAKKP VQLPGYYYVD SKLDITSHNE DATA SEQUENCE DYTIVEQYER AEGRHHLFL 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.081 176.094 -0.021 0.000 1.182 7 V CA 0.000 62.318 62.300 0.030 0.000 1.235 7 V CB 0.000 31.849 31.823 0.042 0.000 1.184 8 I N 5.243 125.836 120.570 0.038 0.000 2.291 8 I HA 0.370 4.541 4.170 0.001 0.000 0.290 8 I C 0.182 176.397 176.117 0.162 0.000 1.050 8 I CA -0.575 60.731 61.300 0.009 0.000 1.245 8 I CB 0.960 38.969 38.000 0.015 0.000 1.405 8 I HN 0.453 nan 8.210 nan 0.000 0.478 9 K N 5.379 125.823 120.400 0.072 0.000 2.117 9 K HA 0.203 4.524 4.320 0.001 0.000 0.240 9 K C 0.930 177.696 176.600 0.277 0.000 1.031 9 K CA -0.375 55.998 56.287 0.144 0.000 0.909 9 K CB 0.716 33.262 32.500 0.076 0.000 1.097 9 K HN 0.478 nan 8.250 nan 0.000 0.492 10 E N 0.036 120.391 120.200 0.260 0.000 2.204 10 E HA -0.128 4.222 4.350 0.001 0.000 0.195 10 E C -0.060 176.745 176.600 0.342 0.000 0.990 10 E CA 0.918 57.513 56.400 0.325 0.000 0.821 10 E CB -0.006 29.815 29.700 0.202 0.000 0.750 10 E HN 0.302 nan 8.360 nan 0.000 0.477 11 F N 0.801 120.831 119.950 0.133 0.000 2.529 11 F HA 0.415 4.943 4.527 0.001 0.000 0.320 11 F C -0.979 174.879 175.800 0.097 0.000 1.118 11 F CA -0.931 57.148 58.000 0.132 0.000 0.915 11 F CB 1.152 40.210 39.000 0.097 0.000 1.161 11 F HN -0.313 nan 8.300 nan 0.000 0.445 12 M N 6.075 125.302 119.600 -0.622 0.000 2.433 12 M HA 0.453 4.933 4.480 0.001 0.000 0.290 12 M C -0.757 175.273 176.300 -0.449 0.000 1.173 12 M CA -0.480 54.544 55.300 -0.459 0.000 0.905 12 M CB 2.852 35.318 32.600 -0.224 0.000 1.692 12 M HN 0.653 nan 8.290 nan 0.000 0.462 13 R N 1.489 121.787 120.500 -0.338 0.000 2.674 13 R HA 0.870 5.211 4.340 0.001 0.000 0.266 13 R C -0.966 175.379 176.300 0.075 0.000 1.016 13 R CA -0.485 55.509 56.100 -0.177 0.000 1.062 13 R CB 1.658 31.862 30.300 -0.159 0.000 1.142 13 R HN 0.612 nan 8.270 nan 0.000 0.517 14 F N -1.802 118.142 119.950 -0.010 0.000 2.626 14 F HA 0.630 5.157 4.527 0.001 0.000 0.311 14 F C -1.227 174.517 175.800 -0.092 0.000 1.088 14 F CA -1.285 56.661 58.000 -0.090 0.000 0.949 14 F CB 1.482 40.323 39.000 -0.265 0.000 1.322 14 F HN 0.134 nan 8.300 nan 0.000 0.461 15 K N 1.756 122.254 120.400 0.164 0.000 2.371 15 K HA 0.756 5.076 4.320 0.001 0.000 0.251 15 K C -1.828 174.943 176.600 0.284 0.000 0.934 15 K CA -1.231 55.151 56.287 0.157 0.000 0.798 15 K CB 2.904 35.454 32.500 0.083 0.000 1.204 15 K HN 0.655 nan 8.250 nan 0.000 0.427 16 V N 2.747 122.870 119.914 0.348 0.000 2.789 16 V HA 0.569 4.690 4.120 0.001 0.000 0.311 16 V C -1.622 174.663 176.094 0.319 0.000 1.073 16 V CA -0.700 61.859 62.300 0.431 0.000 0.921 16 V CB 1.977 34.205 31.823 0.674 0.000 1.009 16 V HN 0.718 nan 8.190 nan 0.000 0.426 17 R N 5.442 126.116 120.500 0.290 0.000 2.628 17 R HA 0.653 4.993 4.340 0.001 0.000 0.288 17 R C -1.010 175.427 176.300 0.229 0.000 0.980 17 R CA -0.545 55.693 56.100 0.231 0.000 0.891 17 R CB 2.269 32.660 30.300 0.151 0.000 1.188 17 R HN 0.782 nan 8.270 nan 0.000 0.450 18 M N 2.056 121.805 119.600 0.248 0.000 2.326 18 M HA 0.393 4.874 4.480 0.001 0.000 0.306 18 M C -1.341 174.999 176.300 0.067 0.000 1.054 18 M CA -0.445 54.959 55.300 0.172 0.000 0.922 18 M CB 2.092 34.852 32.600 0.265 0.000 1.632 18 M HN 0.558 nan 8.290 nan 0.000 0.436 19 E N 2.864 123.042 120.200 -0.037 0.000 2.145 19 E HA 0.656 5.006 4.350 0.001 0.000 0.270 19 E C -0.574 175.857 176.600 -0.280 0.000 0.906 19 E CA -0.589 55.722 56.400 -0.148 0.000 0.761 19 E CB 2.138 31.783 29.700 -0.093 0.000 1.116 19 E HN 0.880 nan 8.360 nan 0.000 0.408 20 G N 0.853 109.229 108.800 -0.706 0.000 2.725 20 G HA2 0.559 4.519 3.960 0.001 0.000 0.288 20 G HA3 0.559 4.519 3.960 0.001 0.000 0.288 20 G C -1.289 173.104 174.900 -0.844 0.000 1.399 20 G CA -0.512 44.124 45.100 -0.772 0.000 0.859 20 G HN 0.326 nan 8.290 nan 0.000 0.479 21 S N -1.403 114.209 115.700 -0.147 0.000 2.536 21 S HA 0.684 5.155 4.470 0.001 0.000 0.271 21 S C -1.523 173.283 174.600 0.343 0.000 1.134 21 S CA -0.488 57.796 58.200 0.141 0.000 0.897 21 S CB 1.892 65.125 63.200 0.055 0.000 1.094 21 S HN 0.899 nan 8.310 nan 0.000 0.473 22 V N 4.653 124.754 119.914 0.311 0.000 2.525 22 V HA 0.484 4.604 4.120 0.001 0.000 0.299 22 V C -0.433 175.735 176.094 0.124 0.000 1.034 22 V CA -0.841 61.493 62.300 0.058 0.000 0.863 22 V CB 1.407 32.825 31.823 -0.675 0.000 0.999 22 V HN 1.050 nan 8.190 nan 0.000 0.423 23 N N 3.867 122.658 118.700 0.152 0.000 2.716 23 N HA -0.216 4.524 4.740 0.001 0.000 0.250 23 N C 1.208 176.806 175.510 0.148 0.000 1.033 23 N CA 1.878 55.015 53.050 0.146 0.000 0.727 23 N CB -0.950 37.623 38.487 0.144 0.000 0.950 23 N HN 1.548 nan 8.380 nan 0.000 0.541 24 G N -1.569 107.314 108.800 0.138 0.000 2.184 24 G HA2 -0.384 3.576 3.960 0.001 0.000 0.264 24 G HA3 -0.384 3.576 3.960 0.001 0.000 0.264 24 G C -0.077 174.918 174.900 0.159 0.000 0.975 24 G CA 0.695 45.867 45.100 0.121 0.000 0.642 24 G HN 0.870 nan 8.290 nan 0.000 0.536 25 H N 1.656 120.823 119.070 0.163 0.000 2.705 25 H HA 0.582 5.139 4.556 0.001 0.000 0.291 25 H C 0.404 175.926 175.328 0.324 0.000 1.085 25 H CA -0.248 55.938 56.048 0.230 0.000 1.357 25 H CB 0.399 30.332 29.762 0.285 0.000 1.419 25 H HN 0.452 nan 8.280 nan 0.000 0.462 26 E N 5.013 125.173 120.200 -0.067 0.000 2.313 26 E HA 0.296 4.646 4.350 0.001 0.000 0.272 26 E C -0.863 175.820 176.600 0.139 0.000 1.038 26 E CA -0.523 55.879 56.400 0.003 0.000 0.863 26 E CB 1.340 30.996 29.700 -0.075 0.000 1.060 26 E HN 0.525 nan 8.360 nan 0.000 0.402 27 F N -1.253 118.757 119.950 0.100 0.000 2.741 27 F HA 0.575 5.103 4.527 0.001 0.000 0.313 27 F C -1.053 174.822 175.800 0.124 0.000 1.153 27 F CA -1.088 56.999 58.000 0.145 0.000 0.931 27 F CB 1.401 40.563 39.000 0.270 0.000 1.335 27 F HN 0.217 nan 8.300 nan 0.000 0.460 28 E N 1.510 121.886 120.200 0.293 0.000 2.314 28 E HA 0.729 5.079 4.350 0.001 0.000 0.272 28 E C -1.557 175.237 176.600 0.323 0.000 0.884 28 E CA -0.820 55.699 56.400 0.198 0.000 0.753 28 E CB 3.407 33.175 29.700 0.113 0.000 1.213 28 E HN 0.617 nan 8.360 nan 0.000 0.432 29 I N 1.585 122.346 120.570 0.319 0.000 2.686 29 I HA 0.333 4.504 4.170 0.001 0.000 0.295 29 I C -0.676 175.599 176.117 0.263 0.000 1.114 29 I CA -0.533 60.971 61.300 0.340 0.000 1.038 29 I CB 2.252 40.554 38.000 0.503 0.000 1.238 29 I HN 0.405 nan 8.210 nan 0.000 0.420 30 E N 2.747 123.059 120.200 0.187 0.000 2.343 30 E HA 0.810 5.160 4.350 0.001 0.000 0.270 30 E C -0.662 175.999 176.600 0.101 0.000 0.895 30 E CA -0.889 55.603 56.400 0.154 0.000 0.767 30 E CB 3.072 32.842 29.700 0.117 0.000 1.248 30 E HN 0.786 nan 8.360 nan 0.000 0.440 31 G N 0.902 109.767 108.800 0.109 0.000 2.548 31 G HA2 0.514 4.474 3.960 0.001 0.000 0.301 31 G HA3 0.514 4.474 3.960 0.001 0.000 0.301 31 G C -1.705 173.227 174.900 0.054 0.000 1.349 31 G CA -0.750 44.383 45.100 0.054 0.000 0.792 31 G HN 0.562 nan 8.290 nan 0.000 0.481 32 E N -1.514 118.654 120.200 -0.054 0.000 2.413 32 E HA 0.759 5.109 4.350 0.001 0.000 0.277 32 E C -0.280 176.001 176.600 -0.532 0.000 0.958 32 E CA -0.974 55.290 56.400 -0.227 0.000 0.779 32 E CB 2.172 31.779 29.700 -0.156 0.000 1.278 32 E HN 1.207 nan 8.360 nan 0.000 0.456 33 G N 0.411 108.505 108.800 -1.176 0.000 2.687 33 G HA2 0.643 4.603 3.960 0.001 0.000 0.291 33 G HA3 0.643 4.603 3.960 0.001 0.000 0.291 33 G C -1.571 172.796 174.900 -0.888 0.000 1.420 33 G CA -0.640 43.667 45.100 -1.321 0.000 0.796 33 G HN 0.809 nan 8.290 nan 0.000 0.485 34 E N -1.717 118.221 120.200 -0.436 0.000 2.416 34 E HA 0.709 5.059 4.350 0.001 0.000 0.280 34 E C -0.379 176.198 176.600 -0.039 0.000 1.055 34 E CA -0.741 55.546 56.400 -0.189 0.000 0.825 34 E CB 1.723 31.401 29.700 -0.036 0.000 1.312 34 E HN 1.661 nan 8.360 nan 0.000 0.452 35 G N 0.374 109.215 108.800 0.068 0.000 2.341 35 G HA2 0.349 4.309 3.960 0.001 0.000 0.299 35 G HA3 0.349 4.309 3.960 0.001 0.000 0.299 35 G C -1.568 173.598 174.900 0.443 0.000 1.274 35 G CA -1.011 44.250 45.100 0.269 0.000 0.853 35 G HN 0.295 nan 8.290 nan 0.000 0.493 36 R N 0.762 121.537 120.500 0.457 0.000 2.363 36 R HA 0.327 4.668 4.340 0.001 0.000 0.297 36 R C -2.269 174.199 176.300 0.279 0.000 1.208 36 R CA -1.571 54.743 56.100 0.358 0.000 1.121 36 R CB 2.134 32.623 30.300 0.315 0.000 1.124 36 R HN 0.178 nan 8.270 nan 0.000 0.561 37 P HA -0.093 nan 4.420 nan 0.000 0.220 37 P C 0.504 177.637 177.300 -0.279 0.000 1.148 37 P CA 1.177 64.105 63.100 -0.286 0.000 0.803 37 P CB 0.102 31.402 31.700 -0.666 0.000 0.782 38 Y N -0.754 119.587 120.300 0.068 0.000 2.523 38 Y HA 0.074 4.625 4.550 0.001 0.000 0.279 38 Y C 1.898 177.849 175.900 0.086 0.000 1.139 38 Y CA 0.578 58.721 58.100 0.070 0.000 1.296 38 Y CB -0.436 38.059 38.460 0.058 0.000 1.045 38 Y HN 0.055 nan 8.280 nan 0.000 0.538 39 E N -0.931 119.400 120.200 0.218 0.000 2.460 39 E HA 0.192 4.543 4.350 0.001 0.000 0.200 39 E C 1.409 178.088 176.600 0.132 0.000 1.011 39 E CA 0.441 56.944 56.400 0.172 0.000 0.912 39 E CB 0.476 30.286 29.700 0.183 0.000 0.953 39 E HN 0.394 nan 8.360 nan 0.000 0.494 40 G N 2.358 111.234 108.800 0.127 0.000 2.137 40 G HA2 -0.262 3.698 3.960 0.001 0.000 0.237 40 G HA3 -0.262 3.698 3.960 0.001 0.000 0.237 40 G C 0.269 175.205 174.900 0.059 0.000 1.002 40 G CA 0.572 45.723 45.100 0.084 0.000 0.702 40 G HN 0.314 nan 8.290 nan 0.000 0.515 41 T N -2.438 112.178 114.554 0.103 0.000 2.876 41 T HA 0.798 5.149 4.350 0.001 0.000 0.289 41 T C -0.663 174.021 174.700 -0.027 0.000 1.014 41 T CA 0.184 62.282 62.100 -0.004 0.000 0.986 41 T CB 2.532 71.488 68.868 0.147 0.000 1.021 41 T HN 1.371 nan 8.240 nan 0.000 0.458 42 Q N 0.169 119.817 119.800 -0.253 0.000 2.578 42 Q HA 0.664 5.004 4.340 0.001 0.000 0.284 42 Q C -1.420 174.503 176.000 -0.129 0.000 0.960 42 Q CA -1.251 54.432 55.803 -0.201 0.000 0.809 42 Q CB 1.471 29.916 28.738 -0.487 0.000 1.462 42 Q HN 0.825 nan 8.270 nan 0.000 0.392 43 T N -1.724 112.841 114.554 0.019 0.000 2.924 43 T HA 0.951 5.301 4.350 0.001 0.000 0.291 43 T C -0.664 174.069 174.700 0.055 0.000 1.045 43 T CA -0.369 61.795 62.100 0.106 0.000 1.015 43 T CB 1.912 70.876 68.868 0.161 0.000 1.103 43 T HN 0.981 nan 8.240 nan 0.000 0.496 44 A N 1.180 124.064 122.820 0.107 0.000 2.539 44 A HA 0.818 5.138 4.320 0.001 0.000 0.296 44 A C -0.935 176.672 177.584 0.038 0.000 1.073 44 A CA -1.033 51.047 52.037 0.072 0.000 0.700 44 A CB 1.796 20.983 19.000 0.312 0.000 1.296 44 A HN 0.989 nan 8.150 nan 0.000 0.405 45 K N 2.161 122.543 120.400 -0.029 0.000 2.463 45 K HA 0.608 4.928 4.320 0.001 0.000 0.255 45 K C -1.583 174.984 176.600 -0.055 0.000 0.942 45 K CA -0.575 55.688 56.287 -0.040 0.000 0.814 45 K CB 0.842 33.310 32.500 -0.053 0.000 1.122 45 K HN 0.519 nan 8.250 nan 0.000 0.425 46 L N 3.308 124.485 121.223 -0.076 0.000 2.333 46 L HA 0.579 4.919 4.340 0.001 0.000 0.269 46 L C -0.464 176.378 176.870 -0.047 0.000 1.010 46 L CA -0.727 54.062 54.840 -0.085 0.000 0.818 46 L CB 1.503 43.480 42.059 -0.136 0.000 1.306 46 L HN 0.692 nan 8.230 nan 0.000 0.430 47 K N 1.318 121.732 120.400 0.024 0.000 2.482 47 K HA 0.514 4.834 4.320 0.001 0.000 0.251 47 K C -1.157 175.522 176.600 0.131 0.000 0.936 47 K CA -0.802 55.508 56.287 0.039 0.000 0.791 47 K CB 2.935 35.447 32.500 0.021 0.000 1.213 47 K HN 0.192 nan 8.250 nan 0.000 0.428 48 V N 2.927 122.931 119.914 0.150 0.000 2.439 48 V HA -0.012 4.109 4.120 0.001 0.000 0.271 48 V C 1.410 177.596 176.094 0.152 0.000 1.040 48 V CA 0.354 62.780 62.300 0.210 0.000 1.002 48 V CB 0.580 32.523 31.823 0.199 0.000 1.000 48 V HN 1.022 nan 8.190 nan 0.000 0.477 49 T N 1.357 116.011 114.554 0.167 0.000 3.015 49 T HA 0.213 4.564 4.350 0.001 0.000 0.250 49 T C 0.467 175.239 174.700 0.120 0.000 1.057 49 T CA 0.006 62.179 62.100 0.122 0.000 1.066 49 T CB 0.329 69.263 68.868 0.109 0.000 0.959 49 T HN 0.493 nan 8.240 nan 0.000 0.488 50 K N -0.292 120.204 120.400 0.159 0.000 2.525 50 K HA 0.498 4.819 4.320 0.001 0.000 0.254 50 K C 0.258 176.986 176.600 0.212 0.000 0.934 50 K CA -0.096 56.278 56.287 0.145 0.000 0.802 50 K CB 1.342 33.906 32.500 0.107 0.000 1.295 50 K HN 0.208 nan 8.250 nan 0.000 0.433 51 G N 1.581 110.491 108.800 0.184 0.000 2.141 51 G HA2 -0.191 3.770 3.960 0.001 0.000 0.242 51 G HA3 -0.191 3.770 3.960 0.001 0.000 0.242 51 G C 0.223 175.326 174.900 0.340 0.000 0.982 51 G CA -0.111 45.145 45.100 0.261 0.000 0.662 51 G HN 0.885 nan 8.290 nan 0.000 0.527 52 G N 0.239 109.159 108.800 0.200 0.000 2.451 52 G HA2 0.721 4.681 3.960 0.001 0.000 0.303 52 G HA3 0.721 4.681 3.960 0.001 0.000 0.303 52 G C -1.195 173.754 174.900 0.081 0.000 1.166 52 G CA -0.461 44.709 45.100 0.116 0.000 0.884 52 G HN 0.329 nan 8.290 nan 0.000 0.514 53 P HA 0.246 nan 4.420 nan 0.000 0.275 53 P C -0.178 177.047 177.300 -0.125 0.000 1.228 53 P CA -0.390 62.691 63.100 -0.031 0.000 0.786 53 P CB 1.201 32.879 31.700 -0.038 0.000 0.927 54 L N 4.272 125.341 121.223 -0.258 0.000 2.416 54 L HA 0.154 4.494 4.340 0.001 0.000 0.272 54 L C -1.130 175.372 176.870 -0.614 0.000 1.161 54 L CA -1.402 53.080 54.840 -0.598 0.000 0.845 54 L CB 0.303 41.726 42.059 -1.060 0.000 1.119 54 L HN 0.328 nan 8.230 nan 0.000 0.464 55 P HA 0.082 nan 4.420 nan 0.000 0.256 55 P C -0.762 176.408 177.300 -0.216 0.000 1.384 55 P CA 0.239 63.133 63.100 -0.344 0.000 0.879 55 P CB -0.173 31.361 31.700 -0.277 0.000 1.403 56 F N -2.533 117.250 119.950 -0.278 0.000 2.692 56 F HA 0.798 5.325 4.527 0.000 0.000 0.320 56 F C -0.666 174.972 175.800 -0.271 0.000 1.123 56 F CA -2.365 55.464 58.000 -0.285 0.000 0.961 56 F CB 0.321 39.116 39.000 -0.341 0.000 1.383 56 F HN -0.215 nan 8.300 nan 0.000 0.483 57 A N 2.382 125.183 122.820 -0.031 0.000 2.524 57 A HA 0.029 4.350 4.320 0.001 0.000 0.250 57 A C 0.799 178.374 177.584 -0.015 0.000 1.078 57 A CA -0.171 51.801 52.037 -0.108 0.000 0.761 57 A CB -0.385 18.554 19.000 -0.102 0.000 1.012 57 A HN 1.054 nan 8.150 nan 0.000 0.500 58 W N 2.708 123.829 121.300 -0.300 0.000 2.325 58 W HA -0.196 4.464 4.660 0.000 0.000 0.299 58 W C 0.533 177.100 176.519 0.080 0.000 1.215 58 W CA 2.140 59.406 57.345 -0.130 0.000 1.244 58 W CB -0.118 29.239 29.460 -0.171 0.000 1.140 58 W HN 0.856 nan 8.180 nan 0.000 0.523 59 D N 1.072 121.549 120.400 0.128 0.000 2.203 59 D HA -0.255 4.386 4.640 0.001 0.000 0.199 59 D C 1.973 178.462 176.300 0.315 0.000 0.997 59 D CA 2.311 56.400 54.000 0.149 0.000 0.863 59 D CB -0.716 39.984 40.800 -0.167 0.000 0.928 59 D HN 0.509 nan 8.370 nan 0.000 0.458 60 I N -2.182 118.532 120.570 0.241 0.000 2.756 60 I HA -0.118 4.053 4.170 0.001 0.000 0.262 60 I C 1.878 178.186 176.117 0.320 0.000 1.225 60 I CA 0.874 62.454 61.300 0.465 0.000 1.472 60 I CB -0.268 37.947 38.000 0.359 0.000 1.094 60 I HN -0.092 nan 8.210 nan 0.000 0.454 61 L N 1.159 122.344 121.223 -0.063 0.000 2.416 61 L HA 0.027 4.368 4.340 0.001 0.000 0.216 61 L C 2.849 179.594 176.870 -0.209 0.000 1.098 61 L CA 0.865 55.489 54.840 -0.360 0.000 0.840 61 L CB -0.485 41.136 42.059 -0.731 0.000 0.981 61 L HN 0.385 nan 8.230 nan 0.000 0.462 62 S N 0.657 116.406 115.700 0.082 0.000 2.383 62 S HA -0.062 4.409 4.470 0.001 0.000 0.229 62 S C -0.768 174.029 174.600 0.329 0.000 1.030 62 S CA 0.771 59.220 58.200 0.415 0.000 1.002 62 S CB -1.713 61.863 63.200 0.627 0.000 0.829 62 S HN 0.241 nan 8.310 nan 0.000 0.467 63 P HA 0.149 nan 4.420 nan 0.000 0.249 63 P C 0.716 178.042 177.300 0.042 0.000 1.241 63 P CA 0.476 63.623 63.100 0.077 0.000 0.781 63 P CB 0.015 31.738 31.700 0.038 0.000 1.088 64 Q N -1.630 118.155 119.800 -0.025 0.000 2.384 64 Q HA 0.171 4.512 4.340 0.001 0.000 0.207 64 Q C 0.563 176.516 176.000 -0.078 0.000 0.904 64 Q CA 0.367 56.187 55.803 0.028 0.000 0.933 64 Q CB -0.246 28.462 28.738 -0.051 0.000 1.077 64 Q HN 0.277 nan 8.270 nan 0.000 0.522 70 K N 0.829 121.189 120.400 -0.067 0.000 2.487 70 K HA 0.180 4.501 4.320 0.001 0.000 0.192 70 K C 1.635 178.189 176.600 -0.076 0.000 1.027 70 K CA 0.302 56.525 56.287 -0.107 0.000 1.054 70 K CB -0.012 32.309 32.500 -0.298 0.000 0.824 70 K HN 0.450 nan 8.250 nan 0.000 0.510 71 V N 0.535 120.447 119.914 -0.003 0.000 2.913 71 V HA -0.179 3.942 4.120 0.001 0.000 0.260 71 V C 0.448 176.391 176.094 -0.251 0.000 1.098 71 V CA 1.271 63.472 62.300 -0.166 0.000 1.121 71 V CB -0.409 31.205 31.823 -0.349 0.000 0.714 71 V HN 0.239 nan 8.190 nan 0.000 0.487 72 Y N -0.641 119.578 120.300 -0.135 0.000 2.882 72 Y HA 0.422 4.972 4.550 0.001 0.000 0.361 72 Y C 0.208 176.062 175.900 -0.076 0.000 1.058 72 Y CA -0.473 57.572 58.100 -0.091 0.000 1.575 72 Y CB 0.383 38.820 38.460 -0.038 0.000 1.383 72 Y HN -0.038 nan 8.280 nan 0.000 0.515 73 V N 1.474 121.418 119.914 0.050 0.000 2.370 73 V HA 0.142 4.263 4.120 0.001 0.000 0.283 73 V C 0.148 176.277 176.094 0.058 0.000 1.023 73 V CA -1.477 60.834 62.300 0.019 0.000 0.857 73 V CB 1.531 33.348 31.823 -0.010 0.000 0.985 73 V HN 0.256 nan 8.190 nan 0.000 0.443 74 K N 3.922 124.324 120.400 0.004 0.000 2.412 74 K HA 0.162 4.482 4.320 0.001 0.000 0.284 74 K C -0.775 175.794 176.600 -0.052 0.000 1.046 74 K CA 0.022 56.332 56.287 0.039 0.000 0.999 74 K CB 0.085 32.609 32.500 0.040 0.000 0.941 74 K HN 0.752 nan 8.250 nan 0.000 0.474 75 H N 3.990 123.069 119.070 0.015 0.000 2.495 75 H HA 0.330 4.887 4.556 0.001 0.000 0.348 75 H C -2.001 173.325 175.328 -0.002 0.000 1.113 75 H CA -1.581 54.460 56.048 -0.012 0.000 1.195 75 H CB 1.286 31.016 29.762 -0.053 0.000 1.521 75 H HN 0.602 nan 8.280 nan 0.000 0.509 76 P HA 0.076 nan 4.420 nan 0.000 0.272 76 P C 0.321 177.652 177.300 0.052 0.000 1.230 76 P CA -0.343 62.785 63.100 0.046 0.000 0.788 76 P CB 1.002 32.707 31.700 0.007 0.000 0.949 77 A N 1.867 124.718 122.820 0.052 0.000 2.024 77 A HA -0.191 4.129 4.320 0.001 0.000 0.220 77 A C 1.493 179.095 177.584 0.030 0.000 1.164 77 A CA 1.933 53.995 52.037 0.043 0.000 0.643 77 A CB -1.042 17.982 19.000 0.040 0.000 0.806 77 A HN 0.703 nan 8.150 nan 0.000 0.451 78 D N -0.911 119.513 120.400 0.039 0.000 2.339 78 D HA 0.103 4.743 4.640 0.001 0.000 0.217 78 D C 0.264 176.572 176.300 0.012 0.000 1.050 78 D CA 0.007 54.039 54.000 0.054 0.000 0.856 78 D CB -0.224 40.651 40.800 0.125 0.000 0.922 78 D HN 0.443 nan 8.370 nan 0.000 0.518 79 I N 1.565 122.094 120.570 -0.068 0.000 2.354 79 I HA 0.244 4.414 4.170 0.001 0.000 0.286 79 I C -2.403 173.607 176.117 -0.179 0.000 1.007 79 I CA -2.368 58.817 61.300 -0.191 0.000 1.167 79 I CB 1.789 39.567 38.000 -0.370 0.000 1.320 79 I HN -0.398 nan 8.210 nan 0.000 0.458 80 P HA -0.074 nan 4.420 nan 0.000 0.261 80 P C -0.513 176.620 177.300 -0.278 0.000 1.183 80 P CA 0.122 63.129 63.100 -0.154 0.000 0.761 80 P CB 0.433 32.078 31.700 -0.092 0.000 0.785 81 D N 2.715 122.934 120.400 -0.303 0.000 2.564 81 D HA 0.012 4.653 4.640 0.001 0.000 0.226 81 D C 0.909 177.032 176.300 -0.296 0.000 1.149 81 D CA -0.538 53.140 54.000 -0.538 0.000 0.994 81 D CB -0.430 40.092 40.800 -0.463 0.000 1.029 81 D HN 0.305 nan 8.370 nan 0.000 0.517 82 Y N 3.281 123.358 120.300 -0.371 0.000 2.102 82 Y HA -0.298 4.253 4.550 0.001 0.000 0.280 82 Y C 1.723 177.433 175.900 -0.317 0.000 1.178 82 Y CA 1.960 59.895 58.100 -0.276 0.000 1.146 82 Y CB 0.252 38.566 38.460 -0.244 0.000 0.968 82 Y HN 0.180 nan 8.280 nan 0.000 0.504 83 K N -0.032 120.131 120.400 -0.396 0.000 2.097 83 K HA -0.148 4.172 4.320 0.001 0.000 0.205 83 K C 2.078 178.543 176.600 -0.225 0.000 1.050 83 K CA 1.678 57.575 56.287 -0.650 0.000 0.938 83 K CB -0.156 31.823 32.500 -0.869 0.000 0.718 83 K HN 0.323 nan 8.250 nan 0.000 0.442 84 K N 0.961 121.277 120.400 -0.141 0.000 2.057 84 K HA -0.050 4.271 4.320 0.001 0.000 0.206 84 K C 2.072 178.732 176.600 0.100 0.000 1.050 84 K CA 0.969 57.286 56.287 0.050 0.000 0.935 84 K CB -0.137 32.321 32.500 -0.069 0.000 0.715 84 K HN 0.088 nan 8.250 nan 0.000 0.439 85 L N 1.450 122.635 121.223 -0.063 0.000 2.265 85 L HA -0.166 4.174 4.340 0.001 0.000 0.215 85 L C 2.521 179.328 176.870 -0.105 0.000 1.117 85 L CA 1.165 55.964 54.840 -0.068 0.000 0.782 85 L CB -0.658 41.335 42.059 -0.111 0.000 0.914 85 L HN 0.273 nan 8.230 nan 0.000 0.441 86 S N -0.717 114.846 115.700 -0.228 0.000 2.474 86 S HA -0.053 4.417 4.470 0.001 0.000 0.235 86 S C 0.664 175.100 174.600 -0.274 0.000 0.997 86 S CA 0.046 58.051 58.200 -0.324 0.000 0.949 86 S CB -0.463 62.447 63.200 -0.483 0.000 0.766 86 S HN 0.142 nan 8.310 nan 0.000 0.517 87 F N 2.646 122.618 119.950 0.036 0.000 2.380 87 F HA 0.397 4.925 4.527 0.001 0.000 0.325 87 F C -0.735 175.097 175.800 0.052 0.000 1.136 87 F CA -2.078 55.980 58.000 0.095 0.000 1.171 87 F CB 0.549 39.655 39.000 0.177 0.000 1.230 87 F HN -0.055 nan 8.300 nan 0.000 0.554 88 P HA -0.126 nan 4.420 nan 0.000 0.225 88 P C 1.106 178.547 177.300 0.235 0.000 1.156 88 P CA 1.101 64.389 63.100 0.314 0.000 0.787 88 P CB 0.100 31.902 31.700 0.170 0.000 0.802 89 E N 0.360 120.589 120.200 0.049 0.000 2.051 89 E HA 0.031 4.381 4.350 0.001 0.000 0.192 89 E C 1.030 177.545 176.600 -0.142 0.000 0.991 89 E CA 1.193 57.581 56.400 -0.020 0.000 0.799 89 E CB -0.284 29.390 29.700 -0.044 0.000 0.748 89 E HN 0.239 nan 8.360 nan 0.000 0.449 90 G N -0.727 107.792 108.800 -0.470 0.000 2.447 90 G HA2 -0.081 3.879 3.960 0.001 0.000 0.220 90 G HA3 -0.081 3.879 3.960 0.001 0.000 0.220 90 G C -0.628 174.054 174.900 -0.364 0.000 1.261 90 G CA -0.389 44.164 45.100 -0.912 0.000 1.000 90 G HN 0.421 nan 8.290 nan 0.000 0.515 91 F N -1.484 118.223 119.950 -0.405 0.000 2.685 91 F HA 0.908 5.435 4.527 0.001 0.000 0.315 91 F C -0.606 175.168 175.800 -0.044 0.000 1.126 91 F CA -1.487 56.398 58.000 -0.191 0.000 0.950 91 F CB 1.211 40.108 39.000 -0.172 0.000 1.360 91 F HN 0.629 nan 8.300 nan 0.000 0.469 92 K N 1.691 122.133 120.400 0.071 0.000 2.208 92 K HA 0.501 4.821 4.320 0.001 0.000 0.247 92 K C -1.527 175.220 176.600 0.245 0.000 0.953 92 K CA -0.742 55.515 56.287 -0.050 0.000 0.837 92 K CB 2.317 34.782 32.500 -0.059 0.000 1.131 92 K HN 0.828 nan 8.250 nan 0.000 0.431 93 W N 1.170 122.464 121.300 -0.010 0.000 3.032 93 W HA 0.538 5.198 4.660 0.001 0.000 0.335 93 W C -1.099 175.357 176.519 -0.105 0.000 1.154 93 W CA -0.649 56.708 57.345 0.020 0.000 1.204 93 W CB 0.991 30.562 29.460 0.185 0.000 1.416 93 W HN 0.530 nan 8.180 nan 0.000 0.521 94 E N 1.818 122.110 120.200 0.154 0.000 2.369 94 E HA 0.658 5.009 4.350 0.001 0.000 0.270 94 E C -1.372 175.279 176.600 0.085 0.000 0.909 94 E CA -1.242 55.159 56.400 0.002 0.000 0.775 94 E CB 3.703 33.349 29.700 -0.090 0.000 1.270 94 E HN 0.439 nan 8.360 nan 0.000 0.445 95 R N 0.826 121.334 120.500 0.014 0.000 2.594 95 R HA 0.423 4.764 4.340 0.001 0.000 0.265 95 R C -2.020 174.196 176.300 -0.140 0.000 1.070 95 R CA -0.490 55.585 56.100 -0.042 0.000 0.909 95 R CB 1.736 32.075 30.300 0.064 0.000 1.243 95 R HN 0.318 nan 8.270 nan 0.000 0.455 96 V N 4.908 124.717 119.914 -0.175 0.000 2.459 96 V HA 0.494 4.615 4.120 0.001 0.000 0.295 96 V C -0.001 175.927 176.094 -0.276 0.000 1.029 96 V CA -0.585 61.600 62.300 -0.192 0.000 0.874 96 V CB 1.713 33.453 31.823 -0.138 0.000 0.985 96 V HN 0.715 nan 8.190 nan 0.000 0.438 97 M N 4.720 124.141 119.600 -0.297 0.000 2.167 97 M HA 0.482 4.963 4.480 0.001 0.000 0.333 97 M C -0.721 175.461 176.300 -0.196 0.000 1.030 97 M CA -0.389 54.677 55.300 -0.390 0.000 0.963 97 M CB 1.383 33.683 32.600 -0.500 0.000 1.589 97 M HN 0.518 nan 8.290 nan 0.000 0.431 98 N N 3.479 122.052 118.700 -0.212 0.000 2.469 98 N HA 0.430 5.171 4.740 0.001 0.000 0.253 98 N C -1.373 174.058 175.510 -0.132 0.000 0.970 98 N CA -0.059 52.940 53.050 -0.085 0.000 0.940 98 N CB 0.936 39.385 38.487 -0.064 0.000 1.128 98 N HN 0.383 nan 8.380 nan 0.000 0.503 99 F N 0.721 120.645 119.950 -0.044 0.000 2.379 99 F HA 0.163 4.691 4.527 0.001 0.000 0.332 99 F C 2.080 177.858 175.800 -0.037 0.000 1.096 99 F CA -0.803 57.166 58.000 -0.051 0.000 1.105 99 F CB 1.136 40.175 39.000 0.066 0.000 1.189 99 F HN 0.476 nan 8.300 nan 0.000 0.515 100 E N -0.211 120.050 120.200 0.101 0.000 2.338 100 E HA -0.176 4.174 4.350 0.001 0.000 0.197 100 E C 0.399 177.108 176.600 0.183 0.000 1.007 100 E CA 1.336 57.805 56.400 0.115 0.000 0.849 100 E CB -0.340 29.413 29.700 0.089 0.000 0.774 100 E HN 0.657 nan 8.360 nan 0.000 0.506 101 D N -0.421 120.157 120.400 0.297 0.000 2.388 101 D HA 0.141 4.781 4.640 0.001 0.000 0.221 101 D C 1.221 177.595 176.300 0.123 0.000 1.133 101 D CA 0.280 54.418 54.000 0.230 0.000 0.831 101 D CB 0.565 41.539 40.800 0.290 0.000 0.962 101 D HN 0.322 nan 8.370 nan 0.000 0.502 102 G N -0.714 108.137 108.800 0.085 0.000 2.213 102 G HA2 -0.155 3.805 3.960 0.001 0.000 0.226 102 G HA3 -0.155 3.805 3.960 0.001 0.000 0.226 102 G C 0.708 175.511 174.900 -0.162 0.000 0.992 102 G CA -0.164 44.925 45.100 -0.019 0.000 0.632 102 G HN 0.755 nan 8.290 nan 0.000 0.511 103 G N -0.500 108.115 108.800 -0.308 0.000 2.491 103 G HA2 0.557 4.518 3.960 0.001 0.000 0.238 103 G HA3 0.557 4.518 3.960 0.001 0.000 0.238 103 G C -0.257 174.385 174.900 -0.431 0.000 1.277 103 G CA 0.699 45.173 45.100 -1.043 0.000 0.851 103 G HN 1.155 nan 8.290 nan 0.000 0.573 104 V N 1.900 121.531 119.914 -0.471 0.000 2.808 104 V HA 0.473 4.593 4.120 0.001 0.000 0.308 104 V C -0.381 175.646 176.094 -0.111 0.000 1.099 104 V CA -0.680 61.546 62.300 -0.124 0.000 0.920 104 V CB 2.020 33.767 31.823 -0.126 0.000 1.014 104 V HN 0.613 nan 8.190 nan 0.000 0.425 105 V N 3.121 123.015 119.914 -0.034 0.000 2.604 105 V HA 0.748 4.869 4.120 0.001 0.000 0.305 105 V C 0.108 176.037 176.094 -0.275 0.000 1.043 105 V CA -0.417 61.754 62.300 -0.215 0.000 0.888 105 V CB 2.496 34.151 31.823 -0.281 0.000 0.995 105 V HN 1.046 nan 8.190 nan 0.000 0.429 106 T N 1.371 115.729 114.554 -0.327 0.000 2.885 106 T HA 0.876 5.226 4.350 0.001 0.000 0.285 106 T C -0.865 173.632 174.700 -0.337 0.000 1.019 106 T CA -0.720 61.214 62.100 -0.277 0.000 1.010 106 T CB 1.853 70.607 68.868 -0.190 0.000 1.022 106 T HN 0.403 nan 8.240 nan 0.000 0.466 107 V N 1.304 121.067 119.914 -0.251 0.000 2.841 107 V HA 0.784 4.904 4.120 0.001 0.000 0.310 107 V C -0.104 175.811 176.094 -0.298 0.000 1.090 107 V CA -0.788 61.368 62.300 -0.240 0.000 0.930 107 V CB 2.025 33.779 31.823 -0.116 0.000 1.014 107 V HN 1.181 nan 8.190 nan 0.000 0.425 108 T N 3.403 117.738 114.554 -0.365 0.000 2.886 108 T HA 0.564 4.915 4.350 0.001 0.000 0.292 108 T C -1.338 173.013 174.700 -0.581 0.000 1.012 108 T CA -0.348 61.499 62.100 -0.421 0.000 0.982 108 T CB 1.663 70.377 68.868 -0.256 0.000 1.018 108 T HN 0.748 nan 8.240 nan 0.000 0.451 109 Q N 3.097 122.428 119.800 -0.783 0.000 2.345 109 Q HA 0.336 4.677 4.340 0.001 0.000 0.275 109 Q C -2.023 173.618 176.000 -0.598 0.000 1.063 109 Q CA -0.593 54.680 55.803 -0.885 0.000 0.819 109 Q CB 2.462 30.088 28.738 -1.853 0.000 1.356 109 Q HN 0.809 nan 8.270 nan 0.000 0.418 110 D N 1.292 121.463 120.400 -0.382 0.000 2.505 110 D HA 0.428 5.069 4.640 0.001 0.000 0.249 110 D C -1.321 174.871 176.300 -0.180 0.000 1.082 110 D CA -0.157 53.689 54.000 -0.257 0.000 0.839 110 D CB 1.664 42.381 40.800 -0.138 0.000 1.317 110 D HN 0.359 nan 8.370 nan 0.000 0.497 111 S N 1.589 117.135 115.700 -0.256 0.000 2.498 111 S HA 0.563 5.033 4.470 0.001 0.000 0.317 111 S C -0.591 174.074 174.600 0.107 0.000 1.090 111 S CA -0.586 57.588 58.200 -0.042 0.000 1.089 111 S CB 1.638 64.570 63.200 -0.448 0.000 0.997 111 S HN 0.401 nan 8.310 nan 0.000 0.470 112 S N 1.826 117.725 115.700 0.332 0.000 2.740 112 S HA 0.768 5.238 4.470 0.001 0.000 0.300 112 S C -1.555 173.368 174.600 0.537 0.000 1.147 112 S CA -0.733 57.678 58.200 0.352 0.000 0.871 112 S CB 1.372 64.681 63.200 0.181 0.000 1.173 112 S HN 0.519 nan 8.310 nan 0.000 0.510 113 L N 2.348 123.810 121.223 0.399 0.000 2.439 113 L HA 0.687 5.028 4.340 0.001 0.000 0.270 113 L C -1.393 175.545 176.870 0.113 0.000 0.972 113 L CA -0.156 54.832 54.840 0.247 0.000 0.836 113 L CB 1.674 43.891 42.059 0.263 0.000 1.255 113 L HN 0.699 nan 8.230 nan 0.000 0.404 114 Q N 3.529 123.355 119.800 0.043 0.000 2.292 114 Q HA 0.472 4.812 4.340 0.001 0.000 0.270 114 Q C -0.941 175.051 176.000 -0.013 0.000 1.024 114 Q CA -0.115 55.704 55.803 0.027 0.000 0.768 114 Q CB 1.294 30.057 28.738 0.042 0.000 1.250 114 Q HN 0.648 nan 8.270 nan 0.000 0.447 115 D N 3.931 124.323 120.400 -0.014 0.000 2.708 115 D HA -0.215 4.425 4.640 0.001 0.000 0.236 115 D C 0.543 176.809 176.300 -0.056 0.000 1.146 115 D CA 1.754 55.739 54.000 -0.024 0.000 0.662 115 D CB -1.244 39.549 40.800 -0.012 0.000 1.059 115 D HN 1.175 nan 8.370 nan 0.000 0.428 116 G N -1.668 107.075 108.800 -0.095 0.000 2.162 116 G HA2 -0.347 3.613 3.960 0.001 0.000 0.260 116 G HA3 -0.347 3.613 3.960 0.001 0.000 0.260 116 G C 0.400 175.144 174.900 -0.260 0.000 0.976 116 G CA 0.425 45.426 45.100 -0.164 0.000 0.655 116 G HN 0.619 nan 8.290 nan 0.000 0.533 117 C N 0.400 119.567 119.300 -0.221 0.000 2.455 117 C HA 0.725 5.185 4.460 0.001 0.000 0.320 117 C C 0.414 175.280 174.990 -0.206 0.000 1.226 117 C CA -1.259 57.623 59.018 -0.227 0.000 1.569 117 C CB 0.337 28.024 27.740 -0.089 0.000 2.200 117 C HN 0.298 nan 8.230 nan 0.000 0.491 118 F N 3.921 123.824 119.950 -0.078 0.000 2.471 118 F HA 0.432 4.960 4.527 0.001 0.000 0.353 118 F C 0.653 176.363 175.800 -0.150 0.000 1.113 118 F CA -0.140 57.791 58.000 -0.115 0.000 1.262 118 F CB 0.341 39.213 39.000 -0.214 0.000 1.146 118 F HN 0.192 nan 8.300 nan 0.000 0.578 119 I N 4.189 124.858 120.570 0.166 0.000 2.410 119 I HA 0.215 4.386 4.170 0.001 0.000 0.286 119 I C -1.058 175.214 176.117 0.260 0.000 1.009 119 I CA -0.976 60.400 61.300 0.127 0.000 1.111 119 I CB 1.045 39.127 38.000 0.137 0.000 1.262 119 I HN 0.350 nan 8.210 nan 0.000 0.443 120 Y N 4.863 125.269 120.300 0.178 0.000 2.335 120 Y HA 0.507 5.057 4.550 0.001 0.000 0.338 120 Y C 0.164 176.110 175.900 0.076 0.000 0.977 120 Y CA -1.578 56.579 58.100 0.096 0.000 1.114 120 Y CB 1.654 40.183 38.460 0.114 0.000 1.182 120 Y HN 0.350 nan 8.280 nan 0.000 0.463 121 K N 2.982 123.468 120.400 0.143 0.000 2.463 121 K HA 0.741 5.062 4.320 0.001 0.000 0.255 121 K C -1.450 175.114 176.600 -0.059 0.000 0.942 121 K CA -0.760 55.560 56.287 0.055 0.000 0.814 121 K CB 2.448 34.956 32.500 0.014 0.000 1.122 121 K HN 0.320 nan 8.250 nan 0.000 0.425 122 V N 2.486 122.377 119.914 -0.037 0.000 2.656 122 V HA 0.442 4.562 4.120 0.001 0.000 0.307 122 V C -0.624 175.414 176.094 -0.093 0.000 1.051 122 V CA -1.036 61.182 62.300 -0.137 0.000 0.893 122 V CB 1.874 33.645 31.823 -0.087 0.000 0.999 122 V HN 0.663 nan 8.190 nan 0.000 0.426 123 K N 3.421 123.741 120.400 -0.134 0.000 2.324 123 K HA 0.691 5.011 4.320 0.001 0.000 0.253 123 K C -1.687 174.902 176.600 -0.018 0.000 0.932 123 K CA -0.546 55.695 56.287 -0.076 0.000 0.799 123 K CB 2.732 35.172 32.500 -0.099 0.000 1.154 123 K HN 0.588 nan 8.250 nan 0.000 0.425 124 F N 3.930 123.781 119.950 -0.164 0.000 2.585 124 F HA 0.494 5.021 4.527 0.001 0.000 0.319 124 F C -1.487 174.253 175.800 -0.100 0.000 1.165 124 F CA -0.714 57.215 58.000 -0.119 0.000 0.949 124 F CB 0.949 39.902 39.000 -0.078 0.000 1.218 124 F HN 0.361 nan 8.300 nan 0.000 0.453 125 I N 5.519 125.960 120.570 -0.215 0.000 2.410 125 I HA 0.542 4.713 4.170 0.001 0.000 0.286 125 I C -0.022 175.959 176.117 -0.226 0.000 1.009 125 I CA -0.793 60.441 61.300 -0.110 0.000 1.111 125 I CB 1.880 39.824 38.000 -0.093 0.000 1.262 125 I HN 0.779 nan 8.210 nan 0.000 0.443 126 G N 5.841 114.627 108.800 -0.023 0.000 2.470 126 G HA2 0.681 4.641 3.960 0.001 0.000 0.320 126 G HA3 0.681 4.641 3.960 0.001 0.000 0.320 126 G C -0.855 174.133 174.900 0.146 0.000 1.245 126 G CA -0.505 44.645 45.100 0.084 0.000 0.935 126 G HN 0.493 nan 8.290 nan 0.000 0.476 127 V N 0.414 120.328 119.914 0.000 0.000 3.078 127 V HA 0.801 4.921 4.120 0.001 0.000 0.311 127 V C 0.351 176.296 176.094 -0.249 0.000 1.138 127 V CA -1.008 61.265 62.300 -0.044 0.000 1.007 127 V CB 1.846 33.633 31.823 -0.059 0.000 1.045 127 V HN 0.868 nan 8.190 nan 0.000 0.432 128 N N -0.004 118.614 118.700 -0.137 0.000 2.818 128 N HA -0.181 4.560 4.740 0.001 0.000 0.250 128 N C -0.845 174.507 175.510 -0.265 0.000 1.108 128 N CA 0.891 53.835 53.050 -0.177 0.000 0.745 128 N CB -1.654 36.718 38.487 -0.190 0.000 1.104 128 N HN 0.761 nan 8.380 nan 0.000 0.557 129 F N 1.025 120.939 119.950 -0.059 0.000 2.467 129 F HA 0.343 4.871 4.527 0.000 0.000 0.362 129 F C -1.252 174.524 175.800 -0.040 0.000 1.090 129 F CA -1.585 56.372 58.000 -0.072 0.000 1.202 129 F CB 0.344 39.264 39.000 -0.132 0.000 1.113 129 F HN -0.049 nan 8.300 nan 0.000 0.541 130 P HA -0.019 nan 4.420 nan 0.000 0.266 130 P C 0.595 177.935 177.300 0.068 0.000 1.195 130 P CA 0.176 63.321 63.100 0.075 0.000 0.768 130 P CB 0.781 32.515 31.700 0.057 0.000 0.838 131 S N 1.413 117.141 115.700 0.045 0.000 2.419 131 S HA -0.164 4.307 4.470 0.001 0.000 0.233 131 S C 1.086 175.690 174.600 0.007 0.000 1.016 131 S CA 1.399 59.617 58.200 0.031 0.000 0.974 131 S CB -0.683 62.534 63.200 0.028 0.000 0.786 131 S HN 0.562 nan 8.310 nan 0.000 0.492 132 D N 0.775 121.175 120.400 0.001 0.000 2.368 132 D HA 0.280 4.921 4.640 0.001 0.000 0.218 132 D C 0.839 177.116 176.300 -0.038 0.000 1.112 132 D CA -0.016 53.974 54.000 -0.017 0.000 0.834 132 D CB -0.464 40.330 40.800 -0.011 0.000 0.953 132 D HN 0.420 nan 8.370 nan 0.000 0.505 133 G N 1.355 110.131 108.800 -0.040 0.000 2.588 133 G HA2 0.335 4.296 3.960 0.001 0.000 0.281 133 G HA3 0.335 4.296 3.960 0.001 0.000 0.281 133 G C -1.484 173.309 174.900 -0.179 0.000 1.236 133 G CA -1.102 43.942 45.100 -0.093 0.000 0.969 133 G HN -0.116 nan 8.290 nan 0.000 0.504 134 P HA -0.057 nan 4.420 nan 0.000 0.221 134 P C 1.881 178.998 177.300 -0.305 0.000 1.150 134 P CA 0.392 63.274 63.100 -0.363 0.000 0.800 134 P CB 0.141 31.492 31.700 -0.581 0.000 0.787 135 V N -0.005 119.718 119.914 -0.319 0.000 2.255 135 V HA -0.182 3.938 4.120 0.001 0.000 0.243 135 V C 2.540 178.514 176.094 -0.200 0.000 1.038 135 V CA 1.718 63.847 62.300 -0.285 0.000 1.008 135 V CB -1.095 30.407 31.823 -0.534 0.000 0.645 135 V HN 0.020 nan 8.190 nan 0.000 0.449 136 M N -0.474 119.029 119.600 -0.161 0.000 2.374 136 M HA -0.050 4.430 4.480 0.001 0.000 0.264 136 M C 1.784 178.035 176.300 -0.082 0.000 1.067 136 M CA 1.256 56.507 55.300 -0.082 0.000 1.103 136 M CB -0.946 31.633 32.600 -0.035 0.000 1.402 136 M HN 0.344 nan 8.290 nan 0.000 0.444 137 Q N 0.375 120.112 119.800 -0.104 0.000 2.282 137 Q HA 0.140 4.481 4.340 0.001 0.000 0.206 137 Q C -0.083 175.847 176.000 -0.117 0.000 0.878 137 Q CA 0.017 55.761 55.803 -0.098 0.000 0.944 137 Q CB 0.338 29.023 28.738 -0.088 0.000 1.100 137 Q HN 0.457 nan 8.270 nan 0.000 0.509 138 K N 0.897 121.211 120.400 -0.143 0.000 3.150 138 K HA -0.153 4.167 4.320 0.001 0.000 0.267 138 K C 0.203 176.712 176.600 -0.152 0.000 1.028 138 K CA 0.259 56.446 56.287 -0.167 0.000 0.753 138 K CB -0.513 31.878 32.500 -0.181 0.000 1.288 138 K HN -0.035 nan 8.250 nan 0.000 0.473 139 K N -0.023 120.287 120.400 -0.151 0.000 2.372 139 K HA 0.030 4.351 4.320 0.001 0.000 0.200 139 K C 0.745 177.271 176.600 -0.123 0.000 1.022 139 K CA 0.544 56.754 56.287 -0.128 0.000 1.125 139 K CB 0.655 33.076 32.500 -0.131 0.000 0.855 139 K HN 0.558 nan 8.250 nan 0.000 0.524 140 T N -0.932 113.540 114.554 -0.136 0.000 2.928 140 T HA 0.550 4.901 4.350 0.001 0.000 0.284 140 T C 0.651 175.285 174.700 -0.110 0.000 1.008 140 T CA -0.830 61.198 62.100 -0.119 0.000 1.057 140 T CB 1.016 69.805 68.868 -0.132 0.000 1.018 140 T HN 0.151 nan 8.240 nan 0.000 0.493 141 M N 0.575 120.123 119.600 -0.085 0.000 3.402 141 M HA 0.590 5.071 4.480 0.001 0.000 0.372 141 M C 0.233 176.523 176.300 -0.016 0.000 1.610 141 M CA -0.659 54.616 55.300 -0.042 0.000 0.650 141 M CB 0.111 32.701 32.600 -0.017 0.000 1.421 141 M HN 1.262 nan 8.290 nan 0.000 0.493 142 G N 0.427 109.188 108.800 -0.065 0.000 2.690 142 G HA2 -0.141 3.819 3.960 0.001 0.000 0.686 142 G HA3 -0.141 3.819 3.960 0.001 0.000 0.686 142 G C -1.487 173.383 174.900 -0.050 0.000 1.277 142 G CA -1.086 44.008 45.100 -0.010 0.000 0.799 142 G HN 0.656 nan 8.290 nan 0.000 0.613 143 W N 0.989 122.380 121.300 0.153 0.000 2.251 143 W HA 0.545 5.205 4.660 0.001 0.000 0.329 143 W C 1.001 177.582 176.519 0.103 0.000 1.234 143 W CA -0.506 56.912 57.345 0.122 0.000 1.228 143 W CB 0.674 30.184 29.460 0.084 0.000 1.135 143 W HN 0.497 nan 8.180 nan 0.000 0.576 144 E N 3.524 123.938 120.200 0.357 0.000 2.404 144 E HA 0.057 4.407 4.350 0.001 0.000 0.261 144 E C -1.817 174.886 176.600 0.171 0.000 1.074 144 E CA -1.338 55.197 56.400 0.226 0.000 0.917 144 E CB -0.322 29.473 29.700 0.158 0.000 0.965 144 E HN 0.081 nan 8.360 nan 0.000 0.433 145 P HA -0.022 nan 4.420 nan 0.000 0.269 145 P C -0.466 176.824 177.300 -0.017 0.000 1.215 145 P CA 0.041 63.165 63.100 0.039 0.000 0.780 145 P CB 0.696 32.417 31.700 0.035 0.000 0.898 146 S N 0.133 115.786 115.700 -0.079 0.000 2.697 146 S HA 0.730 5.200 4.470 0.001 0.000 0.289 146 S C -0.858 173.668 174.600 -0.124 0.000 1.149 146 S CA -0.606 57.519 58.200 -0.125 0.000 0.850 146 S CB 1.415 64.472 63.200 -0.239 0.000 1.151 146 S HN 0.363 nan 8.310 nan 0.000 0.491 147 T N 1.223 115.706 114.554 -0.117 0.000 2.949 147 T HA 0.449 4.799 4.350 0.001 0.000 0.300 147 T C -1.170 173.490 174.700 -0.066 0.000 0.988 147 T CA -0.484 61.566 62.100 -0.084 0.000 0.993 147 T CB 1.352 70.176 68.868 -0.074 0.000 0.984 147 T HN 0.742 nan 8.240 nan 0.000 0.442 148 E N 2.545 122.682 120.200 -0.105 0.000 2.249 148 E HA 0.375 4.725 4.350 0.001 0.000 0.280 148 E C -0.259 176.232 176.600 -0.181 0.000 1.016 148 E CA -0.932 55.372 56.400 -0.160 0.000 0.830 148 E CB 0.813 30.377 29.700 -0.226 0.000 1.081 148 E HN 0.265 nan 8.360 nan 0.000 0.395 149 R N 4.995 125.348 120.500 -0.244 0.000 2.255 149 R HA 0.313 4.653 4.340 0.001 0.000 0.326 149 R C -1.506 174.482 176.300 -0.519 0.000 0.986 149 R CA -0.498 55.268 56.100 -0.556 0.000 0.847 149 R CB -0.032 30.081 30.300 -0.311 0.000 1.111 149 R HN 0.476 nan 8.270 nan 0.000 0.452 150 L N 5.686 126.464 121.223 -0.743 0.000 2.333 150 L HA 0.627 4.968 4.340 0.001 0.000 0.269 150 L C -0.871 175.771 176.870 -0.380 0.000 1.010 150 L CA -0.879 53.634 54.840 -0.545 0.000 0.818 150 L CB 1.569 43.232 42.059 -0.660 0.000 1.306 150 L HN 0.612 nan 8.230 nan 0.000 0.430 151 Y N -0.327 119.823 120.300 -0.250 0.000 2.641 151 Y HA 0.749 5.300 4.550 0.001 0.000 0.333 151 Y C -3.144 172.720 175.900 -0.059 0.000 1.174 151 Y CA -2.716 55.323 58.100 -0.102 0.000 1.057 151 Y CB 0.792 39.236 38.460 -0.027 0.000 1.322 151 Y HN 0.315 nan 8.280 nan 0.000 0.457 152 P HA 0.454 nan 4.420 nan 0.000 0.284 152 P C -1.231 176.106 177.300 0.062 0.000 1.253 152 P CA -0.282 62.778 63.100 -0.067 0.000 0.800 152 P CB 2.129 33.815 31.700 -0.023 0.000 0.961 153 R N 1.960 122.448 120.500 -0.019 0.000 2.561 153 R HA 0.246 4.586 4.340 0.001 0.000 0.266 153 R C -0.917 175.386 176.300 0.005 0.000 1.091 153 R CA -0.310 55.827 56.100 0.063 0.000 0.927 153 R CB 0.761 31.169 30.300 0.181 0.000 1.240 153 R HN 0.400 nan 8.270 nan 0.000 0.449 154 D N 2.609 123.021 120.400 0.020 0.000 2.870 154 D HA -0.155 4.486 4.640 0.001 0.000 0.228 154 D C 0.675 176.977 176.300 0.003 0.000 1.147 154 D CA 2.479 56.485 54.000 0.010 0.000 0.757 154 D CB -0.974 39.831 40.800 0.008 0.000 1.091 154 D HN 1.092 nan 8.370 nan 0.000 0.429 155 G N -2.140 106.659 108.800 -0.002 0.000 2.168 155 G HA2 -0.184 3.777 3.960 0.001 0.000 0.263 155 G HA3 -0.184 3.777 3.960 0.001 0.000 0.263 155 G C 0.566 175.464 174.900 -0.004 0.000 0.977 155 G CA 1.312 46.416 45.100 0.006 0.000 0.659 155 G HN 1.502 nan 8.290 nan 0.000 0.533 156 V N -3.271 116.603 119.914 -0.065 0.000 3.164 156 V HA 0.937 5.057 4.120 0.001 0.000 0.313 156 V C -0.035 175.863 176.094 -0.326 0.000 1.188 156 V CA -1.372 60.848 62.300 -0.134 0.000 1.058 156 V CB 2.027 33.841 31.823 -0.015 0.000 1.110 156 V HN 0.831 nan 8.190 nan 0.000 0.453 157 L N 1.558 122.524 121.223 -0.429 0.000 2.307 157 L HA 0.715 5.056 4.340 0.001 0.000 0.284 157 L C -0.257 176.474 176.870 -0.232 0.000 1.023 157 L CA -0.042 54.552 54.840 -0.411 0.000 0.810 157 L CB 1.081 42.815 42.059 -0.542 0.000 1.231 157 L HN 0.877 nan 8.230 nan 0.000 0.423 158 K N 3.325 123.440 120.400 -0.476 0.000 2.385 158 K HA 0.909 5.229 4.320 0.001 0.000 0.248 158 K C -0.816 175.449 176.600 -0.559 0.000 0.955 158 K CA -0.991 54.970 56.287 -0.543 0.000 0.816 158 K CB 2.243 34.345 32.500 -0.663 0.000 1.250 158 K HN 0.784 nan 8.250 nan 0.000 0.434 159 G N 1.190 109.813 108.800 -0.296 0.000 2.718 159 G HA2 0.527 4.487 3.960 0.001 0.000 0.295 159 G HA3 0.527 4.487 3.960 0.001 0.000 0.295 159 G C -1.636 173.198 174.900 -0.111 0.000 1.421 159 G CA -0.486 44.502 45.100 -0.186 0.000 0.902 159 G HN 0.421 nan 8.290 nan 0.000 0.501 160 E N -0.541 119.601 120.200 -0.097 0.000 2.343 160 E HA 0.728 5.079 4.350 0.001 0.000 0.270 160 E C -0.679 175.817 176.600 -0.172 0.000 0.895 160 E CA -0.557 55.775 56.400 -0.112 0.000 0.767 160 E CB 2.838 32.477 29.700 -0.102 0.000 1.248 160 E HN 0.520 nan 8.360 nan 0.000 0.440 161 I N 0.683 121.124 120.570 -0.215 0.000 2.722 161 I HA 0.355 4.525 4.170 0.001 0.000 0.295 161 I C -0.910 175.006 176.117 -0.336 0.000 1.161 161 I CA -0.907 60.231 61.300 -0.270 0.000 1.032 161 I CB 1.978 39.762 38.000 -0.359 0.000 1.244 161 I HN 0.455 nan 8.210 nan 0.000 0.421 162 H N 4.751 123.753 119.070 -0.112 0.000 2.690 162 H HA 0.406 4.963 4.556 0.001 0.000 0.289 162 H C -0.709 174.537 175.328 -0.137 0.000 1.089 162 H CA -0.336 55.654 56.048 -0.096 0.000 1.299 162 H CB 0.890 30.615 29.762 -0.062 0.000 1.405 162 H HN 0.354 nan 8.280 nan 0.000 0.463 163 K N 1.729 122.096 120.400 -0.054 0.000 2.211 163 K HA 0.864 5.185 4.320 0.001 0.000 0.237 163 K C -0.881 175.812 176.600 0.154 0.000 1.002 163 K CA -1.169 55.083 56.287 -0.058 0.000 0.885 163 K CB 2.030 34.277 32.500 -0.422 0.000 1.136 163 K HN 0.549 nan 8.250 nan 0.000 0.448 164 A N 1.628 124.636 122.820 0.313 0.000 2.488 164 A HA 0.462 4.782 4.320 0.001 0.000 0.295 164 A C -1.451 176.335 177.584 0.337 0.000 1.045 164 A CA -0.713 51.489 52.037 0.274 0.000 0.703 164 A CB 0.728 19.794 19.000 0.109 0.000 1.271 164 A HN 0.566 nan 8.150 nan 0.000 0.400 165 L N 2.353 123.665 121.223 0.147 0.000 2.307 165 L HA 0.387 4.727 4.340 0.001 0.000 0.282 165 L C 0.332 177.271 176.870 0.114 0.000 1.051 165 L CA -0.524 54.279 54.840 -0.062 0.000 0.804 165 L CB 1.560 43.505 42.059 -0.190 0.000 1.197 165 L HN 0.703 nan 8.230 nan 0.000 0.431 166 K N 3.783 124.211 120.400 0.046 0.000 2.326 166 K HA 0.401 4.721 4.320 0.001 0.000 0.275 166 K C -0.809 175.750 176.600 -0.069 0.000 1.018 166 K CA -0.256 56.001 56.287 -0.051 0.000 0.962 166 K CB 0.798 33.276 32.500 -0.037 0.000 0.953 166 K HN 0.413 nan 8.250 nan 0.000 0.475 167 L N 3.449 124.608 121.223 -0.107 0.000 2.322 167 L HA 0.202 4.542 4.340 0.001 0.000 0.279 167 L C 1.400 178.225 176.870 -0.075 0.000 1.036 167 L CA -0.503 54.292 54.840 -0.076 0.000 0.807 167 L CB 1.324 43.349 42.059 -0.057 0.000 1.226 167 L HN 0.615 nan 8.230 nan 0.000 0.433 168 K N 0.840 121.202 120.400 -0.064 0.000 2.059 168 K HA -0.195 4.125 4.320 0.001 0.000 0.212 168 K C 0.381 176.954 176.600 -0.044 0.000 1.050 168 K CA 1.723 57.981 56.287 -0.050 0.000 0.927 168 K CB 0.012 32.483 32.500 -0.049 0.000 0.714 168 K HN 0.591 nan 8.250 nan 0.000 0.447 169 D N -0.355 120.017 120.400 -0.045 0.000 2.325 169 D HA 0.148 4.789 4.640 0.001 0.000 0.234 169 D C 0.154 176.432 176.300 -0.037 0.000 1.122 169 D CA 0.502 54.481 54.000 -0.035 0.000 0.850 169 D CB 0.421 41.202 40.800 -0.031 0.000 0.921 169 D HN 0.397 nan 8.370 nan 0.000 0.513 170 G N -1.060 107.707 108.800 -0.054 0.000 2.662 170 G HA2 0.393 4.354 3.960 0.001 0.000 0.686 170 G HA3 0.393 4.354 3.960 0.001 0.000 0.686 170 G C 0.395 175.241 174.900 -0.089 0.000 1.271 170 G CA -0.637 44.421 45.100 -0.070 0.000 0.816 170 G HN 0.798 nan 8.290 nan 0.000 0.608 171 G N 0.037 108.752 108.800 -0.141 0.000 2.693 171 G HA2 0.288 4.248 3.960 0.001 0.000 0.226 171 G HA3 0.288 4.248 3.960 0.001 0.000 0.226 171 G C -0.328 174.382 174.900 -0.316 0.000 1.354 171 G CA 0.899 45.915 45.100 -0.140 0.000 0.873 171 G HN 2.152 nan 8.290 nan 0.000 0.562 172 H N -1.916 117.204 119.070 0.084 0.000 2.821 172 H HA 0.611 5.167 4.556 0.001 0.000 0.373 172 H C -1.109 174.335 175.328 0.193 0.000 1.165 172 H CA -0.399 55.718 56.048 0.115 0.000 1.154 172 H CB 1.945 31.762 29.762 0.092 0.000 1.765 172 H HN 0.736 nan 8.280 nan 0.000 0.549 173 Y N 2.739 123.149 120.300 0.183 0.000 2.328 173 Y HA 0.426 4.977 4.550 0.001 0.000 0.333 173 Y C -1.631 174.393 175.900 0.206 0.000 0.958 173 Y CA -1.053 57.146 58.100 0.166 0.000 1.167 173 Y CB 0.520 39.057 38.460 0.129 0.000 1.151 173 Y HN 0.481 nan 8.280 nan 0.000 0.470 174 L N 7.213 128.395 121.223 -0.068 0.000 2.334 174 L HA 0.737 5.077 4.340 0.001 0.000 0.277 174 L C -0.697 176.047 176.870 -0.209 0.000 1.075 174 L CA -1.177 53.624 54.840 -0.064 0.000 0.804 174 L CB 1.509 43.576 42.059 0.012 0.000 1.174 174 L HN 0.499 nan 8.230 nan 0.000 0.438 175 V N 2.950 122.804 119.914 -0.100 0.000 2.733 175 V HA 0.323 4.443 4.120 0.001 0.000 0.306 175 V C -0.882 175.200 176.094 -0.021 0.000 1.084 175 V CA -0.397 61.775 62.300 -0.214 0.000 0.905 175 V CB 2.260 33.760 31.823 -0.539 0.000 1.010 175 V HN 0.881 nan 8.190 nan 0.000 0.424 176 E N 4.886 125.059 120.200 -0.045 0.000 2.197 176 E HA 0.436 4.786 4.350 0.001 0.000 0.281 176 E C -1.698 174.953 176.600 0.086 0.000 0.995 176 E CA -0.538 55.862 56.400 0.001 0.000 0.808 176 E CB 1.054 30.732 29.700 -0.038 0.000 1.093 176 E HN 0.541 nan 8.360 nan 0.000 0.394 177 F N 3.079 122.876 119.950 -0.255 0.000 2.443 177 F HA 0.409 4.937 4.527 0.001 0.000 0.335 177 F C 0.142 175.814 175.800 -0.213 0.000 1.104 177 F CA -0.833 57.025 58.000 -0.236 0.000 1.013 177 F CB 1.529 40.374 39.000 -0.259 0.000 1.136 177 F HN 0.240 nan 8.300 nan 0.000 0.470 178 K N 2.425 122.792 120.400 -0.054 0.000 2.463 178 K HA 0.648 4.969 4.320 0.001 0.000 0.255 178 K C -1.019 175.499 176.600 -0.137 0.000 0.942 178 K CA -0.616 55.618 56.287 -0.088 0.000 0.814 178 K CB 2.200 34.648 32.500 -0.087 0.000 1.122 178 K HN 0.518 nan 8.250 nan 0.000 0.425 179 S N 2.145 117.725 115.700 -0.199 0.000 2.600 179 S HA 0.648 5.118 4.470 0.001 0.000 0.300 179 S C -0.743 173.540 174.600 -0.529 0.000 1.087 179 S CA -0.795 57.185 58.200 -0.367 0.000 0.965 179 S CB 1.146 64.040 63.200 -0.509 0.000 1.089 179 S HN 0.393 nan 8.310 nan 0.000 0.496 180 I N 1.867 122.091 120.570 -0.576 0.000 2.534 180 I HA 0.399 4.570 4.170 0.001 0.000 0.288 180 I C -1.688 174.170 176.117 -0.431 0.000 1.077 180 I CA -0.415 60.618 61.300 -0.444 0.000 1.051 180 I CB 1.286 39.173 38.000 -0.188 0.000 1.234 180 I HN 0.515 nan 8.210 nan 0.000 0.425 181 Y N 6.105 126.448 120.300 0.072 0.000 2.328 181 Y HA 0.734 5.284 4.550 0.001 0.000 0.336 181 Y C -0.481 175.588 175.900 0.282 0.000 0.960 181 Y CA -1.034 57.202 58.100 0.227 0.000 1.134 181 Y CB 1.618 40.140 38.460 0.104 0.000 1.166 181 Y HN 0.388 nan 8.280 nan 0.000 0.464 182 M N 3.115 122.992 119.600 0.463 0.000 2.022 182 M HA 0.613 5.093 4.480 0.001 0.000 0.298 182 M C -0.145 176.324 176.300 0.281 0.000 0.909 182 M CA -0.526 54.975 55.300 0.334 0.000 0.914 182 M CB 1.491 34.194 32.600 0.171 0.000 1.486 182 M HN 0.653 nan 8.290 nan 0.000 0.415 183 A N 2.671 125.601 122.820 0.183 0.000 2.483 183 A HA 0.230 4.551 4.320 0.001 0.000 0.238 183 A C 0.964 178.541 177.584 -0.011 0.000 1.070 183 A CA -0.066 51.921 52.037 -0.083 0.000 0.770 183 A CB 0.373 19.115 19.000 -0.430 0.000 1.008 183 A HN 0.952 nan 8.150 nan 0.000 0.497 184 K N 0.573 120.944 120.400 -0.049 0.000 2.148 184 K HA -0.080 4.240 4.320 0.001 0.000 0.204 184 K C 0.667 177.248 176.600 -0.032 0.000 1.050 184 K CA 1.420 57.686 56.287 -0.036 0.000 0.942 184 K CB 0.010 32.477 32.500 -0.055 0.000 0.724 184 K HN 0.694 nan 8.250 nan 0.000 0.446 185 K N 1.299 121.667 120.400 -0.053 0.000 2.376 185 K HA 0.292 4.613 4.320 0.001 0.000 0.257 185 K C -3.188 173.387 176.600 -0.041 0.000 0.939 185 K CA -2.411 53.855 56.287 -0.036 0.000 0.809 185 K CB 1.491 33.969 32.500 -0.037 0.000 1.121 185 K HN -0.291 nan 8.250 nan 0.000 0.425 186 P HA -0.042 nan 4.420 nan 0.000 0.261 186 P C -0.230 177.081 177.300 0.017 0.000 1.183 186 P CA -0.237 62.888 63.100 0.042 0.000 0.761 186 P CB 0.622 32.359 31.700 0.062 0.000 0.785 187 V N 0.954 120.877 119.914 0.016 0.000 3.181 187 V HA 0.464 4.584 4.120 0.001 0.000 0.314 187 V C -0.019 176.154 176.094 0.132 0.000 1.173 187 V CA -1.254 61.041 62.300 -0.008 0.000 1.052 187 V CB 1.025 32.751 31.823 -0.162 0.000 1.123 187 V HN 0.290 nan 8.190 nan 0.000 0.454 188 Q N 0.760 120.610 119.800 0.083 0.000 2.330 188 Q HA 0.434 4.774 4.340 0.001 0.000 0.279 188 Q C -0.910 175.190 176.000 0.166 0.000 1.024 188 Q CA 0.243 56.102 55.803 0.093 0.000 0.900 188 Q CB 0.815 29.574 28.738 0.035 0.000 1.221 188 Q HN 0.552 nan 8.270 nan 0.000 0.396 189 L N 4.746 126.014 121.223 0.075 0.000 2.334 189 L HA 0.554 4.894 4.340 0.001 0.000 0.275 189 L C -1.913 174.925 176.870 -0.054 0.000 1.036 189 L CA -2.086 52.737 54.840 -0.029 0.000 0.807 189 L CB 1.157 43.157 42.059 -0.098 0.000 1.231 189 L HN 0.564 nan 8.230 nan 0.000 0.438 190 P HA 0.258 nan 4.420 nan 0.000 0.282 190 P C -0.325 176.963 177.300 -0.020 0.000 1.287 190 P CA -0.330 62.694 63.100 -0.127 0.000 0.792 190 P CB 0.974 32.471 31.700 -0.338 0.000 1.163 191 G N -1.227 107.598 108.800 0.041 0.000 2.695 191 G HA2 0.205 4.166 3.960 0.001 0.000 0.213 191 G HA3 0.205 4.166 3.960 0.001 0.000 0.213 191 G C -1.072 173.990 174.900 0.270 0.000 1.406 191 G CA -0.519 44.670 45.100 0.149 0.000 1.049 191 G HN 0.469 nan 8.290 nan 0.000 0.573 192 Y N 1.153 121.550 120.300 0.162 0.000 2.465 192 Y HA 0.436 4.987 4.550 0.001 0.000 0.331 192 Y C -0.051 175.984 175.900 0.226 0.000 1.102 192 Y CA 0.215 58.407 58.100 0.153 0.000 1.358 192 Y CB 0.038 38.552 38.460 0.090 0.000 1.213 192 Y HN 0.541 nan 8.280 nan 0.000 0.525 193 Y N 2.916 123.051 120.300 -0.275 0.000 2.853 193 Y HA 0.636 5.187 4.550 0.001 0.000 0.326 193 Y C -2.476 173.114 175.900 -0.517 0.000 1.384 193 Y CA -2.348 55.643 58.100 -0.182 0.000 1.077 193 Y CB 0.786 39.215 38.460 -0.052 0.000 1.395 193 Y HN 0.383 nan 8.280 nan 0.000 0.451 194 Y N 0.057 120.190 120.300 -0.278 0.000 2.499 194 Y HA 0.720 5.270 4.550 0.001 0.000 0.347 194 Y C -0.991 174.665 175.900 -0.408 0.000 0.987 194 Y CA -1.319 56.557 58.100 -0.373 0.000 1.044 194 Y CB 2.591 40.954 38.460 -0.162 0.000 1.245 194 Y HN 0.552 nan 8.280 nan 0.000 0.461 195 V N 3.072 122.838 119.914 -0.247 0.000 2.444 195 V HA 0.286 4.406 4.120 0.001 0.000 0.294 195 V C -0.958 175.050 176.094 -0.143 0.000 1.022 195 V CA -1.003 61.166 62.300 -0.218 0.000 0.850 195 V CB 1.531 33.175 31.823 -0.299 0.000 0.992 195 V HN 0.682 nan 8.190 nan 0.000 0.426 196 D N 3.006 123.339 120.400 -0.111 0.000 2.264 196 D HA 0.567 5.208 4.640 0.001 0.000 0.250 196 D C -0.176 176.061 176.300 -0.105 0.000 1.113 196 D CA 0.197 54.138 54.000 -0.098 0.000 0.871 196 D CB 1.863 42.618 40.800 -0.075 0.000 1.167 196 D HN 0.506 nan 8.370 nan 0.000 0.447 197 S N 1.372 117.006 115.700 -0.110 0.000 2.599 197 S HA 0.572 5.042 4.470 0.001 0.000 0.287 197 S C -0.512 174.049 174.600 -0.066 0.000 1.105 197 S CA -0.912 57.225 58.200 -0.106 0.000 0.899 197 S CB 2.658 65.760 63.200 -0.163 0.000 1.100 197 S HN 0.363 nan 8.310 nan 0.000 0.482 198 K N 1.876 122.259 120.400 -0.028 0.000 2.615 198 K HA 0.494 4.814 4.320 0.001 0.000 0.249 198 K C -2.139 174.504 176.600 0.072 0.000 0.977 198 K CA -0.606 55.704 56.287 0.039 0.000 0.833 198 K CB 1.100 33.650 32.500 0.083 0.000 1.208 198 K HN 0.464 nan 8.250 nan 0.000 0.443 199 L N 4.088 125.374 121.223 0.105 0.000 2.313 199 L HA 0.546 4.887 4.340 0.001 0.000 0.283 199 L C -1.464 175.571 176.870 0.275 0.000 1.013 199 L CA 0.076 55.013 54.840 0.163 0.000 0.816 199 L CB 1.397 43.532 42.059 0.126 0.000 1.236 199 L HN 0.584 nan 8.230 nan 0.000 0.419 200 D N 5.749 126.330 120.400 0.301 0.000 2.498 200 D HA 0.376 5.016 4.640 0.001 0.000 0.247 200 D C -0.352 176.132 176.300 0.308 0.000 1.070 200 D CA -0.260 53.919 54.000 0.298 0.000 0.842 200 D CB 2.474 43.437 40.800 0.272 0.000 1.361 200 D HN 0.289 nan 8.370 nan 0.000 0.484 201 I N 2.002 122.749 120.570 0.296 0.000 2.396 201 I HA 0.037 4.207 4.170 0.001 0.000 0.289 201 I C 1.820 178.055 176.117 0.196 0.000 1.056 201 I CA 0.135 61.597 61.300 0.269 0.000 1.365 201 I CB 0.580 38.758 38.000 0.297 0.000 1.407 201 I HN 0.439 nan 8.210 nan 0.000 0.509 202 T N 0.956 115.599 114.554 0.149 0.000 3.023 202 T HA 0.180 4.531 4.350 0.001 0.000 0.249 202 T C 0.600 175.312 174.700 0.020 0.000 1.050 202 T CA 0.261 62.412 62.100 0.085 0.000 1.088 202 T CB 0.274 69.189 68.868 0.079 0.000 0.946 202 T HN 0.630 nan 8.240 nan 0.000 0.480 203 S N 0.594 116.292 115.700 -0.003 0.000 2.587 203 S HA 0.651 5.122 4.470 0.001 0.000 0.269 203 S C -1.528 172.979 174.600 -0.154 0.000 1.154 203 S CA -0.991 57.135 58.200 -0.124 0.000 0.824 203 S CB 1.794 64.909 63.200 -0.142 0.000 1.118 203 S HN 1.008 nan 8.310 nan 0.000 0.462 204 H N -1.158 117.720 119.070 -0.321 0.000 3.043 204 H HA 0.645 5.201 4.556 0.001 0.000 0.317 204 H C -0.915 174.147 175.328 -0.444 0.000 1.321 204 H CA -0.845 54.894 56.048 -0.516 0.000 1.243 204 H CB -0.031 29.140 29.762 -0.986 0.000 1.924 204 H HN 0.745 nan 8.280 nan 0.000 0.527 205 N N 0.463 118.993 118.700 -0.283 0.000 2.366 205 N HA 0.049 4.789 4.740 0.001 0.000 0.277 205 N C 0.926 176.367 175.510 -0.115 0.000 1.275 205 N CA -0.134 52.793 53.050 -0.205 0.000 0.964 205 N CB 0.600 38.996 38.487 -0.152 0.000 1.167 205 N HN 0.961 nan 8.380 nan 0.000 0.568 206 E N -1.205 118.953 120.200 -0.070 0.000 2.110 206 E HA -0.220 4.130 4.350 0.001 0.000 0.193 206 E C -0.057 176.570 176.600 0.046 0.000 0.988 206 E CA 1.657 58.056 56.400 -0.002 0.000 0.804 206 E CB -0.089 29.606 29.700 -0.009 0.000 0.745 206 E HN 0.751 nan 8.360 nan 0.000 0.458 207 D N -1.722 118.688 120.400 0.017 0.000 2.402 207 D HA -0.078 4.562 4.640 0.001 0.000 0.216 207 D C -0.492 175.877 176.300 0.115 0.000 1.128 207 D CA -0.529 53.508 54.000 0.061 0.000 0.833 207 D CB -0.510 40.296 40.800 0.010 0.000 0.971 207 D HN 0.245 nan 8.370 nan 0.000 0.503 208 Y N 0.275 120.489 120.300 -0.143 0.000 3.589 208 Y HA -0.293 4.258 4.550 0.001 0.000 0.218 208 Y C 1.574 177.310 175.900 -0.273 0.000 1.234 208 Y CA 0.946 58.879 58.100 -0.279 0.000 1.576 208 Y CB -2.572 35.703 38.460 -0.307 0.000 1.487 208 Y HN 0.320 nan 8.280 nan 0.000 0.616 209 T N -3.240 111.261 114.554 -0.088 0.000 3.065 209 T HA 0.353 4.704 4.350 0.001 0.000 0.252 209 T C 0.486 175.113 174.700 -0.121 0.000 1.099 209 T CA 0.540 62.603 62.100 -0.061 0.000 1.063 209 T CB 0.559 69.419 68.868 -0.013 0.000 0.948 209 T HN 0.310 nan 8.240 nan 0.000 0.506 210 I N 1.472 121.916 120.570 -0.209 0.000 2.534 210 I HA 0.572 4.742 4.170 0.001 0.000 0.288 210 I C -1.378 174.538 176.117 -0.336 0.000 1.077 210 I CA -1.251 59.917 61.300 -0.219 0.000 1.051 210 I CB 2.628 40.541 38.000 -0.145 0.000 1.234 210 I HN -0.120 nan 8.210 nan 0.000 0.425 211 V N 5.219 124.903 119.914 -0.382 0.000 2.808 211 V HA 0.429 4.550 4.120 0.001 0.000 0.308 211 V C -0.619 175.354 176.094 -0.202 0.000 1.099 211 V CA -0.706 61.330 62.300 -0.440 0.000 0.920 211 V CB 2.469 33.692 31.823 -1.001 0.000 1.014 211 V HN 0.680 nan 8.190 nan 0.000 0.425 212 E N 2.694 122.835 120.200 -0.098 0.000 2.227 212 E HA 0.709 5.059 4.350 0.001 0.000 0.268 212 E C -1.247 175.418 176.600 0.108 0.000 0.907 212 E CA -0.804 55.602 56.400 0.009 0.000 0.786 212 E CB 2.635 32.334 29.700 -0.002 0.000 1.191 212 E HN 0.648 nan 8.360 nan 0.000 0.411 213 Q N 1.095 121.001 119.800 0.177 0.000 2.456 213 Q HA 0.475 4.815 4.340 0.001 0.000 0.283 213 Q C -1.652 174.517 176.000 0.281 0.000 1.084 213 Q CA -1.011 54.949 55.803 0.262 0.000 0.801 213 Q CB 2.743 31.682 28.738 0.335 0.000 1.434 213 Q HN 0.543 nan 8.270 nan 0.000 0.419 214 Y N 0.165 120.554 120.300 0.149 0.000 2.457 214 Y HA 0.441 4.992 4.550 0.001 0.000 0.343 214 Y C -1.520 174.451 175.900 0.117 0.000 0.994 214 Y CA -0.478 57.691 58.100 0.115 0.000 1.031 214 Y CB 2.005 40.520 38.460 0.092 0.000 1.246 214 Y HN 0.674 nan 8.280 nan 0.000 0.449 215 E N 5.950 125.774 120.200 -0.626 0.000 2.292 215 E HA 0.395 4.746 4.350 0.001 0.000 0.272 215 E C -1.721 174.509 176.600 -0.617 0.000 0.881 215 E CA -1.075 55.076 56.400 -0.416 0.000 0.754 215 E CB 1.793 31.387 29.700 -0.176 0.000 1.201 215 E HN 0.809 nan 8.360 nan 0.000 0.425 216 R N 2.554 122.881 120.500 -0.288 0.000 2.562 216 R HA 0.769 5.110 4.340 0.001 0.000 0.298 216 R C -1.794 174.459 176.300 -0.079 0.000 0.961 216 R CA -0.364 55.656 56.100 -0.133 0.000 0.881 216 R CB 1.720 32.050 30.300 0.050 0.000 1.159 216 R HN 0.447 nan 8.270 nan 0.000 0.450 217 A N 3.920 126.701 122.820 -0.065 0.000 2.488 217 A HA 0.483 4.803 4.320 0.001 0.000 0.298 217 A C -1.540 175.999 177.584 -0.075 0.000 1.044 217 A CA -0.742 51.247 52.037 -0.080 0.000 0.693 217 A CB 1.734 20.672 19.000 -0.103 0.000 1.272 217 A HN 0.811 nan 8.150 nan 0.000 0.402 218 E N 0.987 121.127 120.200 -0.099 0.000 2.290 218 E HA 0.518 4.868 4.350 0.001 0.000 0.274 218 E C -0.116 176.385 176.600 -0.165 0.000 0.889 218 E CA -0.801 55.530 56.400 -0.116 0.000 0.760 218 E CB 2.327 31.993 29.700 -0.056 0.000 1.206 218 E HN 0.850 nan 8.360 nan 0.000 0.419 219 G N 2.202 110.832 108.800 -0.284 0.000 2.425 219 G HA2 0.665 4.625 3.960 0.001 0.000 0.302 219 G HA3 0.665 4.625 3.960 0.001 0.000 0.302 219 G C -0.390 174.470 174.900 -0.066 0.000 1.159 219 G CA -0.361 44.618 45.100 -0.201 0.000 0.865 219 G HN 0.559 nan 8.290 nan 0.000 0.515 220 R N -0.020 120.530 120.500 0.084 0.000 2.712 220 R HA 0.312 4.652 4.340 0.001 0.000 0.272 220 R C -1.179 175.199 176.300 0.130 0.000 1.032 220 R CA -1.052 55.067 56.100 0.031 0.000 0.874 220 R CB 0.791 31.113 30.300 0.036 0.000 1.256 220 R HN 0.502 nan 8.270 nan 0.000 0.468 221 H N 0.754 119.960 119.070 0.226 0.000 2.671 221 H HA 0.063 4.619 4.556 0.001 0.000 0.372 221 H C 0.057 175.558 175.328 0.288 0.000 1.227 221 H CA 0.107 56.329 56.048 0.290 0.000 1.426 221 H CB 0.460 30.352 29.762 0.216 0.000 1.480 221 H HN 0.428 nan 8.280 nan 0.000 0.611 222 H N 1.806 121.137 119.070 0.435 0.000 3.038 222 H HA -0.094 4.463 4.556 0.001 0.000 0.338 222 H C 1.079 176.466 175.328 0.099 0.000 1.041 222 H CA 0.228 56.368 56.048 0.155 0.000 1.394 222 H CB 0.673 30.556 29.762 0.201 0.000 1.357 222 H HN 0.493 nan 8.280 nan 0.000 0.600 223 L N 4.520 125.537 121.223 -0.344 0.000 2.275 223 L HA -0.157 4.183 4.340 0.001 0.000 0.215 223 L C 1.952 179.031 176.870 0.348 0.000 1.119 223 L CA 0.937 55.753 54.840 -0.039 0.000 0.790 223 L CB -0.270 41.687 42.059 -0.171 0.000 0.919 223 L HN 0.610 nan 8.230 nan 0.000 0.443 224 F N -0.534 119.614 119.950 0.329 0.000 2.765 224 F HA 0.141 4.669 4.527 0.001 0.000 0.302 224 F C 1.189 177.086 175.800 0.161 0.000 1.111 224 F CA -0.657 57.489 58.000 0.243 0.000 1.359 224 F CB 0.399 39.557 39.000 0.263 0.000 1.097 224 F HN 0.006 nan 8.300 nan 0.000 0.577 225 L N 0.000 121.435 121.223 0.353 0.000 2.949 225 L HA 0.000 4.340 4.340 0.001 0.000 0.249 225 L CA 0.000 54.946 54.840 0.177 0.000 0.813 225 L CB 0.000 42.143 42.059 0.140 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502