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 1ngx_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLLESGAE LVKPGASVKL ScKASGYTFT SYWMHWVKQR PGRGLEWIGR DATA SEQUENCE IDPNSGGTKY NEKFKSKATL TVDKPSSTAY MQLSSLTSED SAVYYcTRRD DATA SEQUENCE SDYWGAGTTV TVSSASTKGP SVFPLAPSSK STSGGTAALG cLVKDYFPEP DATA SEQUENCE VTVSWNSGAL TSGVHTFPAV LQSSGLYSLS SVVTVPSSSL GTQTYIcNVN DATA SEQUENCE HKPSNTKVDK KIVPKS 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.985 176.000 -0.025 0.000 1.003 1 Q CA 0.000 55.786 55.803 -0.029 0.000 1.022 1 Q CB 0.000 28.727 28.738 -0.019 0.000 1.108 2 V N 3.893 123.795 119.914 -0.019 0.000 2.529 2 V HA 0.119 3.831 4.120 -0.680 0.000 0.292 2 V C -0.105 175.980 176.094 -0.014 0.000 1.028 2 V CA 0.217 62.509 62.300 -0.013 0.000 1.074 2 V CB 0.628 32.446 31.823 -0.008 0.000 0.958 2 V HN 0.196 nan 8.190 nan 0.000 0.481 3 Q N 4.648 124.446 119.800 -0.004 0.000 2.257 3 Q HA 0.556 4.488 4.340 -0.680 0.000 0.255 3 Q C -0.673 175.340 176.000 0.022 0.000 0.920 3 Q CA -0.293 55.518 55.803 0.013 0.000 0.927 3 Q CB 2.382 31.133 28.738 0.022 0.000 1.229 3 Q HN 0.645 nan 8.270 nan 0.000 0.433 4 L N 4.032 125.277 121.223 0.037 0.000 2.372 4 L HA 0.425 4.357 4.340 -0.680 0.000 0.273 4 L C -0.863 176.045 176.870 0.064 0.000 0.989 4 L CA -0.493 54.369 54.840 0.037 0.000 0.841 4 L CB 1.140 43.212 42.059 0.021 0.000 1.225 4 L HN 0.472 nan 8.230 nan 0.000 0.414 5 L N 2.997 124.252 121.223 0.053 0.000 2.436 5 L HA 0.245 4.177 4.340 -0.680 0.000 0.265 5 L C 0.710 177.614 176.870 0.055 0.000 1.168 5 L CA -0.247 54.627 54.840 0.057 0.000 0.815 5 L CB 0.813 42.896 42.059 0.039 0.000 1.109 5 L HN 0.604 nan 8.230 nan 0.000 0.462 6 E N 1.259 121.493 120.200 0.056 0.000 2.529 6 E HA -0.097 3.845 4.350 -0.680 0.000 0.259 6 E C 0.734 177.356 176.600 0.037 0.000 0.966 6 E CA 0.896 57.327 56.400 0.051 0.000 0.937 6 E CB 0.350 30.068 29.700 0.030 0.000 0.923 6 E HN 0.790 nan 8.360 nan 0.000 0.468 7 S N 0.660 116.382 115.700 0.036 0.000 2.596 7 S HA -0.165 3.897 4.470 -0.680 0.000 0.260 7 S C 0.552 175.160 174.600 0.014 0.000 1.282 7 S CA 0.743 58.958 58.200 0.025 0.000 1.357 7 S CB -2.236 60.977 63.200 0.022 0.000 1.674 7 S HN 0.814 nan 8.310 nan 0.000 0.641 8 G N 0.931 109.741 108.800 0.017 0.000 2.535 8 G HA2 0.777 4.328 3.960 -0.680 0.000 0.282 8 G HA3 0.777 4.328 3.960 -0.680 0.000 0.282 8 G C -0.096 174.805 174.900 0.001 0.000 1.350 8 G CA -0.244 44.858 45.100 0.004 0.000 1.039 8 G HN 1.759 nan 8.290 nan 0.000 0.509 9 A N -0.300 122.512 122.820 -0.014 0.000 2.456 9 A HA 0.678 4.590 4.320 -0.680 0.000 0.288 9 A C -0.929 176.636 177.584 -0.032 0.000 1.042 9 A CA -0.567 51.459 52.037 -0.019 0.000 0.738 9 A CB 1.652 20.629 19.000 -0.039 0.000 1.266 9 A HN 0.441 nan 8.150 nan 0.000 0.407 10 E N 1.144 121.334 120.200 -0.016 0.000 2.340 10 E HA 0.419 4.361 4.350 -0.680 0.000 0.273 10 E C -1.558 175.036 176.600 -0.011 0.000 0.891 10 E CA -0.805 55.582 56.400 -0.021 0.000 0.757 10 E CB 2.546 32.241 29.700 -0.009 0.000 1.231 10 E HN 0.616 nan 8.360 nan 0.000 0.439 11 L N 2.255 123.468 121.223 -0.016 0.000 2.276 11 L HA 0.414 4.346 4.340 -0.680 0.000 0.286 11 L C -1.131 175.762 176.870 0.037 0.000 1.061 11 L CA -0.366 54.482 54.840 0.013 0.000 0.807 11 L CB 1.105 43.172 42.059 0.013 0.000 1.177 11 L HN 0.259 nan 8.230 nan 0.000 0.429 12 V N 3.977 123.925 119.914 0.055 0.000 2.789 12 V HA 0.507 4.219 4.120 -0.680 0.000 0.311 12 V C -0.188 175.945 176.094 0.064 0.000 1.073 12 V CA -1.089 61.239 62.300 0.048 0.000 0.921 12 V CB 1.846 33.689 31.823 0.032 0.000 1.009 12 V HN 0.626 nan 8.190 nan 0.000 0.426 13 K N 3.782 124.214 120.400 0.053 0.000 2.237 13 K HA 0.423 4.335 4.320 -0.680 0.000 0.270 13 K C -2.615 174.012 176.600 0.045 0.000 1.015 13 K CA -1.547 54.772 56.287 0.054 0.000 0.949 13 K CB 0.458 32.983 32.500 0.042 0.000 0.976 13 K HN 0.380 nan 8.250 nan 0.000 0.472 14 P HA 0.044 nan 4.420 nan 0.000 0.268 14 P C 0.437 177.752 177.300 0.026 0.000 1.205 14 P CA 0.610 63.734 63.100 0.039 0.000 0.771 14 P CB 0.788 32.511 31.700 0.039 0.000 0.858 15 G N 0.818 109.630 108.800 0.020 0.000 2.253 15 G HA2 -0.208 3.344 3.960 -0.680 0.000 0.251 15 G HA3 -0.208 3.344 3.960 -0.680 0.000 0.251 15 G C 0.556 175.459 174.900 0.005 0.000 0.998 15 G CA 0.224 45.330 45.100 0.010 0.000 0.621 15 G HN 0.844 nan 8.290 nan 0.000 0.524 16 A N -0.201 122.624 122.820 0.008 0.000 2.388 16 A HA 0.940 4.852 4.320 -0.680 0.000 0.280 16 A C 0.837 178.417 177.584 -0.007 0.000 1.377 16 A CA 1.034 53.072 52.037 0.000 0.000 0.863 16 A CB 0.663 19.666 19.000 0.005 0.000 1.416 16 A HN 2.054 nan 8.150 nan 0.000 0.517 17 S N -2.498 113.192 115.700 -0.016 0.000 2.627 17 S HA 0.723 4.785 4.470 -0.680 0.000 0.283 17 S C -1.064 173.513 174.600 -0.037 0.000 1.127 17 S CA -0.315 57.866 58.200 -0.031 0.000 0.863 17 S CB 1.232 64.407 63.200 -0.042 0.000 1.121 17 S HN 1.888 nan 8.310 nan 0.000 0.479 18 V N 0.359 120.238 119.914 -0.059 0.000 2.971 18 V HA 0.764 4.475 4.120 -0.680 0.000 0.309 18 V C -1.692 174.345 176.094 -0.096 0.000 1.130 18 V CA -0.694 61.567 62.300 -0.065 0.000 0.964 18 V CB 2.141 33.926 31.823 -0.063 0.000 1.029 18 V HN 1.114 nan 8.190 nan 0.000 0.427 19 K N 4.947 125.303 120.400 -0.072 0.000 2.535 19 K HA 0.633 4.545 4.320 -0.680 0.000 0.253 19 K C -1.802 174.794 176.600 -0.005 0.000 0.953 19 K CA -0.626 55.622 56.287 -0.065 0.000 0.863 19 K CB 1.444 33.911 32.500 -0.055 0.000 1.111 19 K HN 0.558 nan 8.250 nan 0.000 0.431 20 L N 2.452 123.644 121.223 -0.051 0.000 2.357 20 L HA 0.431 4.363 4.340 -0.680 0.000 0.273 20 L C 0.140 177.114 176.870 0.172 0.000 1.080 20 L CA -0.016 54.851 54.840 0.045 0.000 0.803 20 L CB 1.648 43.721 42.059 0.024 0.000 1.174 20 L HN 0.710 nan 8.230 nan 0.000 0.443 21 S N 0.296 116.117 115.700 0.201 0.000 2.566 21 S HA 0.784 4.846 4.470 -0.680 0.000 0.298 21 S C -0.881 173.782 174.600 0.105 0.000 1.083 21 S CA -0.830 57.408 58.200 0.064 0.000 0.978 21 S CB 1.823 65.009 63.200 -0.023 0.000 1.073 21 S HN 0.748 nan 8.310 nan 0.000 0.491 22 c N 2.450 121.046 118.600 -0.007 0.000 2.705 22 c HA 0.634 4.796 4.570 -0.680 0.000 0.369 22 c C -0.649 173.397 174.090 -0.073 0.000 1.069 22 c CA -0.538 55.769 56.329 -0.038 0.000 1.260 22 c CB 0.216 42.636 42.510 -0.149 0.000 1.764 22 c HN 1.175 nan 8.230 nan 0.000 0.469 23 K N 4.261 124.630 120.400 -0.051 0.000 2.249 23 K HA 0.679 4.591 4.320 -0.680 0.000 0.280 23 K C 0.452 177.063 176.600 0.019 0.000 1.033 23 K CA 0.125 56.393 56.287 -0.031 0.000 0.946 23 K CB 1.172 33.662 32.500 -0.017 0.000 1.005 23 K HN 0.914 nan 8.250 nan 0.000 0.469 24 A N 2.390 125.224 122.820 0.024 0.000 2.366 24 A HA 0.114 4.025 4.320 -0.680 0.000 0.249 24 A C 1.188 178.787 177.584 0.026 0.000 1.084 24 A CA 0.320 52.395 52.037 0.064 0.000 0.794 24 A CB 0.311 19.227 19.000 -0.141 0.000 1.034 24 A HN 0.998 nan 8.150 nan 0.000 0.491 25 S N 0.616 116.365 115.700 0.080 0.000 2.399 25 S HA 0.189 4.251 4.470 -0.680 0.000 0.231 25 S C 1.497 176.185 174.600 0.146 0.000 1.022 25 S CA 1.583 59.861 58.200 0.131 0.000 0.983 25 S CB -0.429 62.878 63.200 0.178 0.000 0.803 25 S HN 2.645 nan 8.310 nan 0.000 0.480 26 G N -0.955 107.855 108.800 0.016 0.000 2.195 26 G HA2 -0.217 3.335 3.960 -0.680 0.000 0.224 26 G HA3 -0.217 3.335 3.960 -0.680 0.000 0.224 26 G C -0.104 174.822 174.900 0.043 0.000 0.990 26 G CA 0.043 45.149 45.100 0.010 0.000 0.639 26 G HN 0.494 nan 8.290 nan 0.000 0.514 27 Y N 2.026 122.290 120.300 -0.061 0.000 2.397 27 Y HA 0.479 4.627 4.550 -0.671 0.000 0.335 27 Y C 1.441 177.285 175.900 -0.093 0.000 1.213 27 Y CA 0.541 58.623 58.100 -0.030 0.000 1.391 27 Y CB 0.761 39.318 38.460 0.162 0.000 1.293 27 Y HN 0.028 nan 8.280 nan 0.000 0.557 28 T N 5.155 119.608 114.554 -0.169 0.000 2.761 28 T HA 0.430 4.372 4.350 -0.680 0.000 0.296 28 T C -0.905 173.550 174.700 -0.409 0.000 0.934 28 T CA 0.089 62.069 62.100 -0.200 0.000 1.091 28 T CB -0.432 68.315 68.868 -0.202 0.000 0.896 28 T HN 0.275 nan 8.240 nan 0.000 0.515 29 F N 0.264 120.240 119.950 0.043 0.000 2.645 29 F HA 0.319 4.442 4.527 -0.674 0.000 0.310 29 F C 1.500 177.329 175.800 0.048 0.000 1.102 29 F CA -1.039 57.011 58.000 0.084 0.000 0.952 29 F CB 1.516 40.623 39.000 0.178 0.000 1.326 29 F HN 0.399 nan 8.300 nan 0.000 0.456 30 T N -0.361 114.347 114.554 0.256 0.000 2.674 30 T HA -0.041 3.901 4.350 -0.680 0.000 0.265 30 T C 0.481 175.247 174.700 0.110 0.000 1.039 30 T CA 1.360 63.544 62.100 0.139 0.000 1.150 30 T CB -0.101 68.841 68.868 0.123 0.000 0.864 30 T HN 0.379 nan 8.240 nan 0.000 0.427 31 S N -0.557 115.225 115.700 0.135 0.000 2.566 31 S HA 0.590 4.652 4.470 -0.680 0.000 0.298 31 S C -1.396 173.245 174.600 0.070 0.000 1.083 31 S CA -0.646 57.553 58.200 -0.000 0.000 0.978 31 S CB 1.888 65.079 63.200 -0.015 0.000 1.073 31 S HN 0.395 nan 8.310 nan 0.000 0.491 32 Y N 0.680 120.828 120.300 -0.253 0.000 2.558 32 Y HA 0.343 4.488 4.550 -0.674 0.000 0.316 32 Y C -1.542 174.248 175.900 -0.184 0.000 0.967 32 Y CA -1.239 56.755 58.100 -0.178 0.000 1.126 32 Y CB 0.057 38.463 38.460 -0.091 0.000 1.155 32 Y HN 0.753 nan 8.280 nan 0.000 0.628 33 W N 4.447 125.660 121.300 -0.144 0.000 2.417 33 W HA 0.233 4.481 4.660 -0.687 0.000 0.332 33 W C -0.092 176.259 176.519 -0.280 0.000 1.413 33 W CA 0.222 57.458 57.345 -0.182 0.000 1.299 33 W CB 0.346 29.719 29.460 -0.144 0.000 1.304 33 W HN 0.197 nan 8.180 nan 0.000 0.565 34 M N 4.637 124.230 119.600 -0.012 0.000 2.227 34 M HA 0.284 4.356 4.480 -0.680 0.000 0.335 34 M C -0.205 176.005 176.300 -0.151 0.000 1.053 34 M CA -0.512 54.711 55.300 -0.129 0.000 0.973 34 M CB 1.307 33.827 32.600 -0.133 0.000 1.623 34 M HN 0.328 nan 8.290 nan 0.000 0.434 35 H N 1.194 120.157 119.070 -0.179 0.000 2.502 35 H HA 0.342 4.492 4.556 -0.676 0.000 0.338 35 H C -1.486 173.620 175.328 -0.370 0.000 1.155 35 H CA -0.210 55.783 56.048 -0.092 0.000 1.237 35 H CB 1.479 31.249 29.762 0.013 0.000 1.534 35 H HN 0.648 nan 8.280 nan 0.000 0.523 36 W N 1.376 122.603 121.300 -0.121 0.000 2.532 36 W HA 0.450 4.716 4.660 -0.657 0.000 0.321 36 W C -0.820 175.584 176.519 -0.192 0.000 1.037 36 W CA -0.426 56.821 57.345 -0.163 0.000 1.220 36 W CB 1.449 30.791 29.460 -0.196 0.000 1.361 36 W HN 0.146 nan 8.180 nan 0.000 0.468 37 V N 3.201 123.163 119.914 0.079 0.000 2.735 37 V HA 0.476 4.188 4.120 -0.680 0.000 0.310 37 V C -0.424 175.775 176.094 0.176 0.000 1.061 37 V CA -1.595 60.750 62.300 0.075 0.000 0.913 37 V CB 1.913 33.703 31.823 -0.056 0.000 1.005 37 V HN 0.406 nan 8.190 nan 0.000 0.428 38 K N 3.095 123.542 120.400 0.079 0.000 2.221 38 K HA 0.631 4.543 4.320 -0.680 0.000 0.258 38 K C -0.940 175.665 176.600 0.009 0.000 0.944 38 K CA -0.560 55.669 56.287 -0.097 0.000 0.823 38 K CB 1.729 34.169 32.500 -0.100 0.000 1.113 38 K HN 0.793 nan 8.250 nan 0.000 0.431 39 Q N 4.102 123.855 119.800 -0.078 0.000 2.292 39 Q HA 0.331 4.262 4.340 -0.680 0.000 0.270 39 Q C -1.455 174.536 176.000 -0.016 0.000 1.024 39 Q CA -0.770 55.067 55.803 0.057 0.000 0.768 39 Q CB 1.526 30.408 28.738 0.240 0.000 1.250 39 Q HN 0.578 nan 8.270 nan 0.000 0.447 40 R N 3.759 124.277 120.500 0.030 0.000 2.711 40 R HA 0.388 4.319 4.340 -0.680 0.000 0.284 40 R C -1.868 174.463 176.300 0.053 0.000 0.968 40 R CA -1.844 54.274 56.100 0.030 0.000 0.924 40 R CB 1.104 31.430 30.300 0.044 0.000 1.162 40 R HN 0.500 nan 8.270 nan 0.000 0.465 41 P HA -0.262 nan 4.420 nan 0.000 0.211 41 P C 0.713 178.047 177.300 0.057 0.000 1.038 41 P CA 1.644 64.779 63.100 0.059 0.000 0.988 41 P CB 0.073 31.812 31.700 0.064 0.000 0.758 42 G N -1.697 107.136 108.800 0.055 0.000 3.702 42 G HA2 0.102 3.654 3.960 -0.680 0.000 0.288 42 G HA3 0.102 3.654 3.960 -0.680 0.000 0.288 42 G C 0.271 175.202 174.900 0.051 0.000 1.193 42 G CA -0.143 44.987 45.100 0.050 0.000 0.952 42 G HN 0.047 nan 8.290 nan 0.000 0.544 43 R N -0.457 120.078 120.500 0.059 0.000 2.854 43 R HA 0.562 4.494 4.340 -0.680 0.000 0.271 43 R C 0.344 176.688 176.300 0.074 0.000 0.996 43 R CA -0.654 55.485 56.100 0.066 0.000 0.961 43 R CB 1.285 31.629 30.300 0.073 0.000 1.182 43 R HN 0.125 nan 8.270 nan 0.000 0.479 44 G N 0.821 109.669 108.800 0.079 0.000 2.572 44 G HA2 0.362 3.914 3.960 -0.680 0.000 0.261 44 G HA3 0.362 3.914 3.960 -0.680 0.000 0.261 44 G C 0.037 175.007 174.900 0.117 0.000 1.197 44 G CA -0.668 44.484 45.100 0.088 0.000 0.870 44 G HN 0.349 nan 8.290 nan 0.000 0.548 45 L N 0.341 121.645 121.223 0.135 0.000 2.483 45 L HA 0.179 4.111 4.340 -0.680 0.000 0.276 45 L C 0.529 177.515 176.870 0.194 0.000 1.213 45 L CA 0.581 55.530 54.840 0.182 0.000 0.843 45 L CB 0.358 42.555 42.059 0.229 0.000 1.107 45 L HN 0.514 nan 8.230 nan 0.000 0.487 46 E N 1.485 121.810 120.200 0.207 0.000 2.234 46 E HA 0.158 4.100 4.350 -0.680 0.000 0.266 46 E C -1.557 175.174 176.600 0.218 0.000 0.877 46 E CA -0.727 55.822 56.400 0.248 0.000 0.758 46 E CB 2.007 31.895 29.700 0.312 0.000 1.170 46 E HN 0.426 nan 8.360 nan 0.000 0.415 47 W N 5.013 126.351 121.300 0.063 0.000 2.322 47 W HA 0.309 4.553 4.660 -0.694 0.000 0.307 47 W C -0.173 176.298 176.519 -0.080 0.000 1.220 47 W CA -0.200 57.145 57.345 0.000 0.000 1.210 47 W CB 0.430 29.909 29.460 0.032 0.000 1.223 47 W HN 0.639 nan 8.180 nan 0.000 0.511 48 I N 4.582 124.686 120.570 -0.777 0.000 2.556 48 I HA 0.351 4.113 4.170 -0.680 0.000 0.251 48 I C 1.418 176.867 176.117 -1.114 0.000 1.105 48 I CA 0.939 61.653 61.300 -0.978 0.000 1.436 48 I CB -0.395 37.152 38.000 -0.756 0.000 1.139 48 I HN 0.588 nan 8.210 nan 0.000 0.438 49 G N 0.773 108.706 108.800 -1.444 0.000 2.315 49 G HA2 0.428 3.980 3.960 -0.680 0.000 0.294 49 G HA3 0.428 3.980 3.960 -0.680 0.000 0.294 49 G C -1.599 172.991 174.900 -0.516 0.000 1.300 49 G CA -0.903 43.432 45.100 -1.273 0.000 0.843 49 G HN 0.247 nan 8.290 nan 0.000 0.527 50 R N -1.200 119.140 120.500 -0.266 0.000 2.808 50 R HA 0.878 4.810 4.340 -0.680 0.000 0.272 50 R C -1.399 174.968 176.300 0.112 0.000 0.995 50 R CA -1.038 55.008 56.100 -0.088 0.000 0.917 50 R CB 2.408 32.497 30.300 -0.353 0.000 1.217 50 R HN 0.893 nan 8.270 nan 0.000 0.471 51 I N 1.006 121.732 120.570 0.260 0.000 2.722 51 I HA 0.295 4.057 4.170 -0.680 0.000 0.295 51 I C -1.648 174.460 176.117 -0.014 0.000 1.161 51 I CA -0.794 60.623 61.300 0.196 0.000 1.032 51 I CB 2.570 40.635 38.000 0.108 0.000 1.244 51 I HN 0.783 nan 8.210 nan 0.000 0.421 52 D N 8.473 128.601 120.400 -0.455 0.000 2.443 52 D HA 0.390 4.622 4.640 -0.680 0.000 0.221 52 D C -2.026 174.102 176.300 -0.287 0.000 1.097 52 D CA -2.399 51.170 54.000 -0.718 0.000 0.865 52 D CB 1.967 41.907 40.800 -1.432 0.000 1.034 52 D HN 0.217 nan 8.370 nan 0.000 0.511 53 P HA -0.117 nan 4.420 nan 0.000 0.219 53 P C 0.895 178.159 177.300 -0.059 0.000 1.146 53 P CA 0.812 63.895 63.100 -0.028 0.000 0.808 53 P CB 0.369 32.093 31.700 0.041 0.000 0.779 54 N N -0.870 117.775 118.700 -0.092 0.000 2.109 54 N HA -0.097 4.235 4.740 -0.680 0.000 0.188 54 N C 1.798 177.260 175.510 -0.080 0.000 1.034 54 N CA 2.048 55.053 53.050 -0.077 0.000 0.846 54 N CB -0.839 37.608 38.487 -0.066 0.000 1.010 54 N HN 0.260 nan 8.380 nan 0.000 0.425 55 S N -1.412 114.211 115.700 -0.129 0.000 2.475 55 S HA 0.293 4.355 4.470 -0.680 0.000 0.224 55 S C 1.535 176.094 174.600 -0.068 0.000 1.042 55 S CA 0.894 59.038 58.200 -0.092 0.000 0.935 55 S CB 0.550 63.686 63.200 -0.107 0.000 0.801 55 S HN 0.442 nan 8.310 nan 0.000 0.509 56 G N 0.755 109.495 108.800 -0.099 0.000 2.179 56 G HA2 -0.050 3.502 3.960 -0.680 0.000 0.220 56 G HA3 -0.050 3.502 3.960 -0.680 0.000 0.220 56 G C 0.461 175.349 174.900 -0.020 0.000 0.990 56 G CA -0.151 44.924 45.100 -0.041 0.000 0.646 56 G HN 1.072 nan 8.290 nan 0.000 0.517 57 G N 0.293 109.059 108.800 -0.056 0.000 2.491 57 G HA2 0.598 4.150 3.960 -0.680 0.000 0.238 57 G HA3 0.598 4.150 3.960 -0.680 0.000 0.238 57 G C 0.399 175.409 174.900 0.184 0.000 1.277 57 G CA 1.453 46.601 45.100 0.080 0.000 0.851 57 G HN 1.540 nan 8.290 nan 0.000 0.573 58 T N -1.500 113.206 114.554 0.253 0.000 2.883 58 T HA 0.760 4.702 4.350 -0.680 0.000 0.296 58 T C -1.004 173.763 174.700 0.111 0.000 1.117 58 T CA -1.109 61.088 62.100 0.161 0.000 1.006 58 T CB 2.663 71.506 68.868 -0.042 0.000 1.191 58 T HN 0.485 nan 8.240 nan 0.000 0.508 59 K N 1.100 121.439 120.400 -0.101 0.000 2.565 59 K HA 0.422 4.334 4.320 -0.680 0.000 0.251 59 K C -2.183 174.315 176.600 -0.169 0.000 0.956 59 K CA -0.522 55.761 56.287 -0.006 0.000 0.809 59 K CB 1.568 34.079 32.500 0.019 0.000 1.267 59 K HN 0.818 nan 8.250 nan 0.000 0.438 60 Y N 0.729 121.045 120.300 0.026 0.000 2.528 60 Y HA 0.375 4.518 4.550 -0.678 0.000 0.335 60 Y C 0.847 176.749 175.900 0.004 0.000 1.093 60 Y CA -0.762 57.279 58.100 -0.097 0.000 1.134 60 Y CB 1.359 39.794 38.460 -0.042 0.000 1.253 60 Y HN 0.557 nan 8.280 nan 0.000 0.478 61 N N 1.190 119.937 118.700 0.078 0.000 2.470 61 N HA -0.021 4.311 4.740 -0.680 0.000 0.268 61 N C 0.929 176.614 175.510 0.291 0.000 1.136 61 N CA -0.085 53.149 53.050 0.307 0.000 0.961 61 N CB 0.826 39.520 38.487 0.345 0.000 1.067 61 N HN 0.778 nan 8.380 nan 0.000 0.468 62 E N 3.547 123.887 120.200 0.233 0.000 2.147 62 E HA -0.320 3.622 4.350 -0.680 0.000 0.199 62 E C 1.552 178.196 176.600 0.074 0.000 1.005 62 E CA 1.697 58.176 56.400 0.133 0.000 0.810 62 E CB 0.041 29.802 29.700 0.102 0.000 0.736 62 E HN 0.696 nan 8.360 nan 0.000 0.460 63 K N -1.177 119.265 120.400 0.069 0.000 2.152 63 K HA -0.142 3.770 4.320 -0.680 0.000 0.206 63 K C 0.862 177.277 176.600 -0.309 0.000 1.048 63 K CA 1.389 57.594 56.287 -0.137 0.000 0.933 63 K CB -0.170 32.199 32.500 -0.218 0.000 0.721 63 K HN 0.207 nan 8.250 nan 0.000 0.447 64 F N 0.475 120.436 119.950 0.018 0.000 2.664 64 F HA 0.229 4.352 4.527 -0.673 0.000 0.303 64 F C 1.747 177.502 175.800 -0.074 0.000 1.092 64 F CA -0.211 57.785 58.000 -0.007 0.000 1.305 64 F CB 0.288 39.295 39.000 0.011 0.000 1.054 64 F HN -0.068 nan 8.300 nan 0.000 0.565 65 K N 0.927 121.337 120.400 0.017 0.000 2.074 65 K HA -0.209 3.703 4.320 -0.680 0.000 0.209 65 K C 2.135 178.614 176.600 -0.201 0.000 1.048 65 K CA 2.011 58.188 56.287 -0.184 0.000 0.926 65 K CB -0.104 32.320 32.500 -0.127 0.000 0.713 65 K HN 0.332 nan 8.250 nan 0.000 0.444 66 S N 0.204 115.837 115.700 -0.112 0.000 2.470 66 S HA -0.048 4.014 4.470 -0.680 0.000 0.225 66 S C 1.555 176.110 174.600 -0.075 0.000 1.006 66 S CA 0.746 58.887 58.200 -0.098 0.000 0.934 66 S CB -0.013 63.142 63.200 -0.075 0.000 0.778 66 S HN 0.493 nan 8.310 nan 0.000 0.517 67 K N 0.709 121.086 120.400 -0.039 0.000 2.370 67 K HA 0.549 4.461 4.320 -0.680 0.000 0.194 67 K C 0.575 177.175 176.600 0.001 0.000 1.070 67 K CA 0.365 56.649 56.287 -0.005 0.000 0.998 67 K CB 0.265 32.788 32.500 0.038 0.000 0.911 67 K HN 0.285 nan 8.250 nan 0.000 0.533 68 A N 1.456 124.286 122.820 0.017 0.000 2.324 68 A HA 0.568 4.480 4.320 -0.680 0.000 0.330 68 A C -0.936 176.635 177.584 -0.021 0.000 1.165 68 A CA -0.523 51.513 52.037 -0.002 0.000 0.813 68 A CB 1.341 20.377 19.000 0.060 0.000 1.197 68 A HN 0.129 nan 8.150 nan 0.000 0.484 69 T N 3.049 117.591 114.554 -0.020 0.000 2.890 69 T HA 0.481 4.423 4.350 -0.680 0.000 0.295 69 T C -0.627 174.086 174.700 0.021 0.000 0.993 69 T CA -0.155 61.968 62.100 0.039 0.000 0.979 69 T CB 0.486 69.332 68.868 -0.037 0.000 0.967 69 T HN 0.475 nan 8.240 nan 0.000 0.441 70 L N 4.097 125.401 121.223 0.135 0.000 2.295 70 L HA 0.725 4.657 4.340 -0.680 0.000 0.285 70 L C 0.787 177.681 176.870 0.040 0.000 1.035 70 L CA -0.608 54.200 54.840 -0.053 0.000 0.806 70 L CB 1.316 43.262 42.059 -0.189 0.000 1.214 70 L HN 0.760 nan 8.230 nan 0.000 0.426 71 T N 0.058 114.648 114.554 0.061 0.000 2.838 71 T HA 0.738 4.680 4.350 -0.680 0.000 0.292 71 T C -0.943 173.870 174.700 0.189 0.000 1.113 71 T CA -0.845 61.320 62.100 0.108 0.000 1.008 71 T CB 2.269 71.184 68.868 0.079 0.000 1.259 71 T HN 0.318 nan 8.240 nan 0.000 0.520 72 V N 0.278 120.296 119.914 0.173 0.000 2.932 72 V HA 0.611 4.323 4.120 -0.680 0.000 0.307 72 V C -1.901 174.300 176.094 0.178 0.000 1.147 72 V CA -0.724 61.687 62.300 0.185 0.000 0.951 72 V CB 2.154 34.030 31.823 0.089 0.000 1.031 72 V HN 1.165 nan 8.190 nan 0.000 0.426 73 D N 4.411 124.947 120.400 0.227 0.000 2.485 73 D HA 0.359 4.591 4.640 -0.680 0.000 0.221 73 D C 1.065 177.419 176.300 0.090 0.000 1.112 73 D CA -0.212 53.891 54.000 0.173 0.000 0.911 73 D CB 1.080 42.040 40.800 0.267 0.000 1.019 73 D HN 0.556 nan 8.370 nan 0.000 0.516 74 K N 2.551 122.983 120.400 0.053 0.000 2.074 74 K HA -0.144 3.768 4.320 -0.680 0.000 0.209 74 K C -0.791 175.817 176.600 0.013 0.000 1.048 74 K CA 1.338 57.638 56.287 0.021 0.000 0.926 74 K CB -0.696 31.810 32.500 0.009 0.000 0.713 74 K HN 0.410 nan 8.250 nan 0.000 0.444 75 P HA -0.160 nan 4.420 nan 0.000 0.215 75 P C 1.169 178.477 177.300 0.014 0.000 1.153 75 P CA 1.606 64.714 63.100 0.014 0.000 0.853 75 P CB 0.078 31.789 31.700 0.019 0.000 0.788 76 S N -3.133 112.585 115.700 0.030 0.000 2.557 76 S HA 0.163 4.225 4.470 -0.680 0.000 0.223 76 S C 0.560 175.164 174.600 0.007 0.000 0.969 76 S CA -0.092 58.123 58.200 0.025 0.000 0.927 76 S CB -0.852 62.379 63.200 0.051 0.000 0.806 76 S HN -0.052 nan 8.310 nan 0.000 0.489 77 S N 1.215 116.915 115.700 -0.001 0.000 3.550 77 S HA -0.122 3.939 4.470 -0.680 0.000 0.372 77 S C -0.125 174.455 174.600 -0.033 0.000 0.966 77 S CA 0.934 59.118 58.200 -0.025 0.000 1.229 77 S CB -2.045 61.124 63.200 -0.053 0.000 0.917 77 S HN 0.780 nan 8.310 nan 0.000 0.496 78 T N 1.537 116.070 114.554 -0.035 0.000 2.848 78 T HA 0.701 4.643 4.350 -0.680 0.000 0.285 78 T C 0.095 174.662 174.700 -0.221 0.000 0.995 78 T CA 0.027 62.034 62.100 -0.156 0.000 0.970 78 T CB 1.847 70.576 68.868 -0.232 0.000 0.976 78 T HN 0.569 nan 8.240 nan 0.000 0.441 79 A N 2.993 125.690 122.820 -0.204 0.000 2.306 79 A HA 0.825 4.737 4.320 -0.680 0.000 0.314 79 A C -1.432 176.056 177.584 -0.160 0.000 1.164 79 A CA -0.529 51.491 52.037 -0.028 0.000 0.822 79 A CB 0.453 19.573 19.000 0.199 0.000 1.130 79 A HN 0.811 nan 8.150 nan 0.000 0.496 80 Y N 0.133 120.514 120.300 0.136 0.000 2.499 80 Y HA 0.636 4.781 4.550 -0.676 0.000 0.347 80 Y C -0.034 175.656 175.900 -0.350 0.000 0.987 80 Y CA -0.636 57.445 58.100 -0.033 0.000 1.044 80 Y CB 2.429 40.860 38.460 -0.049 0.000 1.245 80 Y HN 0.694 nan 8.280 nan 0.000 0.461 81 M N 3.627 122.937 119.600 -0.482 0.000 2.106 81 M HA 0.362 4.434 4.480 -0.680 0.000 0.288 81 M C -1.636 174.410 176.300 -0.424 0.000 0.941 81 M CA -0.479 54.363 55.300 -0.763 0.000 0.934 81 M CB 1.416 33.037 32.600 -1.632 0.000 1.551 81 M HN 0.813 nan 8.290 nan 0.000 0.437 82 Q N 5.210 124.850 119.800 -0.267 0.000 2.257 82 Q HA 0.589 4.521 4.340 -0.680 0.000 0.255 82 Q C -1.970 173.924 176.000 -0.175 0.000 0.920 82 Q CA -0.599 55.093 55.803 -0.186 0.000 0.927 82 Q CB 1.365 30.028 28.738 -0.126 0.000 1.229 82 Q HN 0.830 nan 8.270 nan 0.000 0.433 83 L N 2.901 124.026 121.223 -0.162 0.000 2.305 83 L HA 0.475 4.407 4.340 -0.680 0.000 0.284 83 L C -0.427 176.403 176.870 -0.067 0.000 1.013 83 L CA -0.569 54.203 54.840 -0.113 0.000 0.819 83 L CB 1.941 43.914 42.059 -0.143 0.000 1.227 83 L HN 0.638 nan 8.230 nan 0.000 0.417 84 S N 0.304 115.978 115.700 -0.044 0.000 2.722 84 S HA 0.340 4.402 4.470 -0.680 0.000 0.292 84 S C 0.301 174.891 174.600 -0.016 0.000 1.135 84 S CA -0.653 57.527 58.200 -0.034 0.000 1.003 84 S CB 1.639 64.814 63.200 -0.041 0.000 1.067 84 S HN 0.668 nan 8.310 nan 0.000 0.546 85 S N 0.704 116.396 115.700 -0.014 0.000 3.378 85 S HA -0.151 3.911 4.470 -0.680 0.000 0.365 85 S C 0.136 174.740 174.600 0.008 0.000 0.951 85 S CA 0.058 58.255 58.200 -0.005 0.000 1.274 85 S CB -1.712 61.482 63.200 -0.010 0.000 0.915 85 S HN 0.500 nan 8.310 nan 0.000 0.513 86 L N 1.070 122.302 121.223 0.014 0.000 2.514 86 L HA 0.144 4.076 4.340 -0.680 0.000 0.280 86 L C 1.044 177.937 176.870 0.039 0.000 1.223 86 L CA 0.489 55.349 54.840 0.033 0.000 0.864 86 L CB 0.205 42.285 42.059 0.035 0.000 1.118 86 L HN 0.315 nan 8.230 nan 0.000 0.494 87 T N 0.026 114.612 114.554 0.053 0.000 2.887 87 T HA 0.139 4.081 4.350 -0.680 0.000 0.292 87 T C 0.889 175.632 174.700 0.071 0.000 1.087 87 T CA -0.631 61.500 62.100 0.052 0.000 1.009 87 T CB 1.906 70.798 68.868 0.039 0.000 1.203 87 T HN 0.550 nan 8.240 nan 0.000 0.518 88 S N 0.978 116.718 115.700 0.067 0.000 2.440 88 S HA -0.118 3.944 4.470 -0.680 0.000 0.238 88 S C 1.805 176.457 174.600 0.088 0.000 1.010 88 S CA 1.055 59.303 58.200 0.080 0.000 0.972 88 S CB -0.176 63.066 63.200 0.069 0.000 0.774 88 S HN 0.559 nan 8.310 nan 0.000 0.501 89 E N 1.375 121.623 120.200 0.079 0.000 2.338 89 E HA -0.077 3.865 4.350 -0.680 0.000 0.197 89 E C 0.870 177.548 176.600 0.129 0.000 1.007 89 E CA 0.639 57.091 56.400 0.087 0.000 0.849 89 E CB -0.261 29.477 29.700 0.064 0.000 0.774 89 E HN 0.550 nan 8.360 nan 0.000 0.506 90 D N 0.526 121.015 120.400 0.148 0.000 2.349 90 D HA 0.014 4.246 4.640 -0.680 0.000 0.215 90 D C 0.041 176.489 176.300 0.248 0.000 1.016 90 D CA 0.187 54.323 54.000 0.227 0.000 0.870 90 D CB 0.228 41.141 40.800 0.188 0.000 0.917 90 D HN -0.118 nan 8.370 nan 0.000 0.524 91 S N 0.709 116.509 115.700 0.166 0.000 2.498 91 S HA 0.470 4.532 4.470 -0.680 0.000 0.281 91 S C 0.306 174.962 174.600 0.092 0.000 1.265 91 S CA -0.277 58.010 58.200 0.146 0.000 1.071 91 S CB 1.063 64.337 63.200 0.122 0.000 0.894 91 S HN 0.361 nan 8.310 nan 0.000 0.491 92 A N 3.201 126.056 122.820 0.057 0.000 2.415 92 A HA 0.580 4.492 4.320 -0.680 0.000 0.294 92 A C -1.515 175.940 177.584 -0.216 0.000 1.019 92 A CA -0.735 51.221 52.037 -0.134 0.000 0.603 92 A CB 0.503 19.307 19.000 -0.326 0.000 1.382 92 A HN 0.517 nan 8.150 nan 0.000 0.483 93 V N 0.884 120.611 119.914 -0.311 0.000 2.394 93 V HA 0.558 4.269 4.120 -0.680 0.000 0.282 93 V C -1.141 174.626 176.094 -0.546 0.000 1.031 93 V CA -0.134 61.980 62.300 -0.310 0.000 0.881 93 V CB 0.750 32.422 31.823 -0.252 0.000 0.982 93 V HN 0.664 nan 8.190 nan 0.000 0.451 94 Y N 3.795 123.946 120.300 -0.249 0.000 2.409 94 Y HA 0.697 4.839 4.550 -0.681 0.000 0.339 94 Y C -0.537 175.186 175.900 -0.295 0.000 1.033 94 Y CA -0.728 57.289 58.100 -0.138 0.000 1.094 94 Y CB 1.746 40.245 38.460 0.065 0.000 1.210 94 Y HN 0.526 nan 8.280 nan 0.000 0.456 95 Y N 1.000 121.425 120.300 0.210 0.000 2.462 95 Y HA 0.578 4.810 4.550 -0.529 0.000 0.346 95 Y C -0.218 175.533 175.900 -0.248 0.000 0.976 95 Y CA -1.494 56.636 58.100 0.049 0.000 1.044 95 Y CB 1.568 40.124 38.460 0.160 0.000 1.230 95 Y HN 0.744 nan 8.280 nan 0.000 0.455 96 c N 0.010 118.429 118.600 -0.303 0.000 2.435 96 c HA 0.951 5.113 4.570 -0.680 0.000 0.333 96 c C 0.234 174.033 174.090 -0.485 0.000 1.202 96 c CA -0.668 55.171 56.329 -0.816 0.000 1.830 96 c CB 0.585 42.338 42.510 -1.262 0.000 2.326 96 c HN 0.957 nan 8.230 nan 0.000 0.507 97 T N 0.512 114.753 114.554 -0.522 0.000 2.940 97 T HA 0.781 4.723 4.350 -0.680 0.000 0.288 97 T C -0.700 173.841 174.700 -0.265 0.000 1.033 97 T CA -0.685 61.193 62.100 -0.370 0.000 1.033 97 T CB 1.119 69.695 68.868 -0.487 0.000 1.079 97 T HN 0.931 nan 8.240 nan 0.000 0.496 98 R N 0.586 120.971 120.500 -0.193 0.000 2.628 98 R HA 0.413 4.345 4.340 -0.680 0.000 0.288 98 R C 1.412 177.537 176.300 -0.292 0.000 0.980 98 R CA -1.077 54.847 56.100 -0.294 0.000 0.891 98 R CB 2.110 32.338 30.300 -0.120 0.000 1.188 98 R HN 0.889 nan 8.270 nan 0.000 0.450 99 R N 0.354 120.550 120.500 -0.507 0.000 2.189 99 R HA -0.087 3.845 4.340 -0.680 0.000 0.223 99 R C -0.141 176.000 176.300 -0.265 0.000 1.092 99 R CA 1.616 57.493 56.100 -0.371 0.000 0.989 99 R CB -0.163 29.841 30.300 -0.493 0.000 0.876 99 R HN 0.512 nan 8.270 nan 0.000 0.457 100 D N 0.367 120.641 120.400 -0.210 0.000 2.895 100 D HA 0.137 4.369 4.640 -0.680 0.000 0.258 100 D C -0.753 175.516 176.300 -0.053 0.000 1.311 100 D CA -0.515 53.428 54.000 -0.096 0.000 0.843 100 D CB 0.721 41.505 40.800 -0.027 0.000 1.055 100 D HN 0.106 nan 8.370 nan 0.000 0.486 101 S N 0.427 116.106 115.700 -0.034 0.000 2.592 101 S HA 0.171 4.233 4.470 -0.680 0.000 0.275 101 S C -0.016 174.604 174.600 0.033 0.000 1.169 101 S CA -0.682 57.534 58.200 0.026 0.000 0.958 101 S CB 1.157 64.393 63.200 0.060 0.000 1.095 101 S HN 0.149 nan 8.310 nan 0.000 0.471 102 D N 2.575 122.984 120.400 0.014 0.000 2.347 102 D HA -0.023 4.209 4.640 -0.680 0.000 0.215 102 D C -0.052 176.134 176.300 -0.191 0.000 0.976 102 D CA 0.616 54.552 54.000 -0.107 0.000 0.884 102 D CB -0.107 40.572 40.800 -0.201 0.000 0.915 102 D HN 0.528 nan 8.370 nan 0.000 0.526 103 Y N -0.329 119.966 120.300 -0.008 0.000 2.387 103 Y HA 0.303 4.394 4.550 -0.765 0.000 0.336 103 Y C 0.467 176.446 175.900 0.132 0.000 1.067 103 Y CA -1.356 56.732 58.100 -0.020 0.000 1.114 103 Y CB 0.787 39.233 38.460 -0.024 0.000 1.208 103 Y HN -0.186 nan 8.280 nan 0.000 0.458 104 W N 1.445 122.767 121.300 0.037 0.000 2.049 104 W HA 0.375 4.971 4.660 -0.107 0.000 0.356 104 W C 0.816 177.368 176.519 0.054 0.000 1.323 104 W CA -1.106 56.227 57.345 -0.019 0.000 1.336 104 W CB 0.125 29.507 29.460 -0.130 0.000 1.176 104 W HN 0.665 nan 8.180 nan 0.000 0.623 105 G N 0.642 109.601 108.800 0.266 0.000 2.664 105 G HA2 0.356 3.908 3.960 -0.680 0.000 0.242 105 G HA3 0.356 3.908 3.960 -0.680 0.000 0.242 105 G C 0.719 175.786 174.900 0.278 0.000 1.225 105 G CA 0.055 45.260 45.100 0.176 0.000 0.849 105 G HN 0.690 nan 8.290 nan 0.000 0.581 106 A N 0.446 123.370 122.820 0.173 0.000 3.069 106 A HA 0.357 4.269 4.320 -0.680 0.000 0.201 106 A C 1.343 179.098 177.584 0.285 0.000 0.834 106 A CA 2.009 54.150 52.037 0.173 0.000 1.140 106 A CB -0.915 18.135 19.000 0.085 0.000 0.712 106 A HN 2.325 nan 8.150 nan 0.000 0.519 107 G N -2.434 106.431 108.800 0.108 0.000 2.455 107 G HA2 0.542 4.094 3.960 -0.680 0.000 0.298 107 G HA3 0.542 4.094 3.960 -0.680 0.000 0.298 107 G C -0.672 174.177 174.900 -0.086 0.000 1.349 107 G CA 0.390 45.422 45.100 -0.114 0.000 1.220 107 G HN 1.356 nan 8.290 nan 0.000 0.598 108 T N -0.536 113.959 114.554 -0.099 0.000 2.770 108 T HA 0.714 4.656 4.350 -0.680 0.000 0.283 108 T C -0.081 174.660 174.700 0.068 0.000 0.988 108 T CA -0.600 61.513 62.100 0.022 0.000 0.957 108 T CB 1.722 70.646 68.868 0.093 0.000 0.930 108 T HN 0.353 nan 8.240 nan 0.000 0.443 109 T N 3.422 118.006 114.554 0.050 0.000 2.795 109 T HA 0.560 4.501 4.350 -0.680 0.000 0.282 109 T C -0.177 174.582 174.700 0.099 0.000 0.980 109 T CA -0.602 61.539 62.100 0.069 0.000 1.012 109 T CB 1.284 70.157 68.868 0.009 0.000 0.936 109 T HN 0.636 nan 8.240 nan 0.000 0.457 110 V N 3.943 123.960 119.914 0.172 0.000 2.459 110 V HA 0.602 4.314 4.120 -0.680 0.000 0.295 110 V C 0.386 176.551 176.094 0.119 0.000 1.029 110 V CA -0.885 61.504 62.300 0.148 0.000 0.874 110 V CB 1.737 33.691 31.823 0.220 0.000 0.985 110 V HN 1.091 nan 8.190 nan 0.000 0.438 111 T N 1.774 116.373 114.554 0.076 0.000 2.809 111 T HA 0.639 4.581 4.350 -0.680 0.000 0.296 111 T C -0.710 174.054 174.700 0.107 0.000 1.015 111 T CA -0.627 61.522 62.100 0.081 0.000 0.954 111 T CB 1.151 70.029 68.868 0.017 0.000 0.950 111 T HN 0.239 nan 8.240 nan 0.000 0.450 112 V N 3.685 123.676 119.914 0.129 0.000 2.348 112 V HA 0.736 4.448 4.120 -0.680 0.000 0.270 112 V C 0.306 176.490 176.094 0.150 0.000 1.037 112 V CA -0.220 62.153 62.300 0.122 0.000 0.872 112 V CB 0.582 32.469 31.823 0.106 0.000 1.002 112 V HN 1.115 nan 8.190 nan 0.000 0.464 113 S N 2.827 118.624 115.700 0.163 0.000 2.552 113 S HA 0.334 4.396 4.470 -0.680 0.000 0.272 113 S C 0.727 175.413 174.600 0.142 0.000 1.150 113 S CA 0.115 58.422 58.200 0.178 0.000 0.849 113 S CB 2.051 65.445 63.200 0.324 0.000 1.113 113 S HN 0.896 nan 8.310 nan 0.000 0.458 114 S N 2.119 117.872 115.700 0.087 0.000 2.528 114 S HA 0.409 4.471 4.470 -0.680 0.000 0.219 114 S C 0.955 175.587 174.600 0.054 0.000 0.985 114 S CA 0.355 58.591 58.200 0.060 0.000 0.914 114 S CB -0.374 62.843 63.200 0.028 0.000 0.776 114 S HN 1.268 nan 8.310 nan 0.000 0.526 115 A N 2.602 125.443 122.820 0.035 0.000 2.483 115 A HA 0.520 4.432 4.320 -0.680 0.000 0.238 115 A C 0.751 178.409 177.584 0.122 0.000 1.070 115 A CA -0.036 51.975 52.037 -0.044 0.000 0.770 115 A CB -0.042 18.702 19.000 -0.427 0.000 1.008 115 A HN 0.726 nan 8.150 nan 0.000 0.497 116 S N 1.141 116.893 115.700 0.087 0.000 2.617 116 S HA 0.502 4.563 4.470 -0.680 0.000 0.269 116 S C 0.408 175.180 174.600 0.286 0.000 1.292 116 S CA 0.009 58.302 58.200 0.155 0.000 1.010 116 S CB 0.615 63.870 63.200 0.092 0.000 0.944 116 S HN 1.345 nan 8.310 nan 0.000 0.536 117 T N -0.762 113.948 114.554 0.260 0.000 2.919 117 T HA 0.394 4.336 4.350 -0.680 0.000 0.302 117 T C -0.454 174.410 174.700 0.273 0.000 1.031 117 T CA -0.680 61.601 62.100 0.302 0.000 1.127 117 T CB 0.311 69.288 68.868 0.181 0.000 0.952 117 T HN 0.822 nan 8.240 nan 0.000 0.540 118 K N 1.696 122.304 120.400 0.346 0.000 2.535 118 K HA 0.529 4.440 4.320 -0.680 0.000 0.250 118 K C 0.144 176.904 176.600 0.267 0.000 0.948 118 K CA -0.774 55.667 56.287 0.256 0.000 0.796 118 K CB 1.626 34.252 32.500 0.210 0.000 1.216 118 K HN 0.927 nan 8.250 nan 0.000 0.432 119 G N 3.923 112.844 108.800 0.202 0.000 2.503 119 G HA2 0.347 3.899 3.960 -0.680 0.000 0.257 119 G HA3 0.347 3.899 3.960 -0.680 0.000 0.257 119 G C -2.390 172.538 174.900 0.047 0.000 1.214 119 G CA -0.931 44.262 45.100 0.156 0.000 0.839 119 G HN 0.449 nan 8.290 nan 0.000 0.559 120 P HA 0.332 nan 4.420 nan 0.000 0.278 120 P C -0.603 176.649 177.300 -0.081 0.000 1.266 120 P CA -0.477 62.611 63.100 -0.021 0.000 0.807 120 P CB 1.699 33.346 31.700 -0.088 0.000 1.094 121 S N -0.272 115.346 115.700 -0.136 0.000 2.472 121 S HA 0.437 4.499 4.470 -0.680 0.000 0.303 121 S C -0.312 173.918 174.600 -0.617 0.000 1.099 121 S CA -0.598 57.385 58.200 -0.363 0.000 1.077 121 S CB 0.973 63.969 63.200 -0.340 0.000 1.031 121 S HN 0.188 nan 8.310 nan 0.000 0.487 122 V N 4.332 123.846 119.914 -0.666 0.000 2.417 122 V HA 0.583 4.295 4.120 -0.680 0.000 0.291 122 V C -1.134 174.574 176.094 -0.644 0.000 1.024 122 V CA -0.530 61.459 62.300 -0.520 0.000 0.861 122 V CB 0.704 32.374 31.823 -0.254 0.000 0.985 122 V HN 0.734 nan 8.190 nan 0.000 0.436 123 F N 5.521 125.495 119.950 0.039 0.000 2.546 123 F HA 0.664 4.783 4.527 -0.680 0.000 0.320 123 F C -2.216 173.620 175.800 0.061 0.000 1.076 123 F CA -2.859 55.168 58.000 0.045 0.000 0.928 123 F CB 2.005 41.032 39.000 0.045 0.000 1.189 123 F HN 0.276 nan 8.300 nan 0.000 0.465 124 P HA 0.289 nan 4.420 nan 0.000 0.278 124 P C -1.004 176.405 177.300 0.180 0.000 1.238 124 P CA -0.204 63.013 63.100 0.194 0.000 0.794 124 P CB 1.553 33.349 31.700 0.161 0.000 0.955 125 L N 2.176 123.505 121.223 0.177 0.000 2.356 125 L HA 0.464 4.396 4.340 -0.680 0.000 0.264 125 L C 0.665 177.604 176.870 0.116 0.000 1.029 125 L CA -0.771 54.151 54.840 0.137 0.000 0.897 125 L CB 0.943 43.092 42.059 0.150 0.000 1.256 125 L HN 0.380 nan 8.230 nan 0.000 0.444 126 A N 4.259 127.135 122.820 0.093 0.000 2.354 126 A HA 0.675 4.587 4.320 -0.680 0.000 0.269 126 A C -2.270 175.343 177.584 0.048 0.000 1.109 126 A CA -1.176 50.907 52.037 0.077 0.000 0.800 126 A CB -0.035 19.010 19.000 0.075 0.000 1.045 126 A HN 0.376 nan 8.150 nan 0.000 0.489 127 P HA 0.086 nan 4.420 nan 0.000 0.267 127 P C -0.172 177.140 177.300 0.019 0.000 1.200 127 P CA 0.091 63.199 63.100 0.013 0.000 0.772 127 P CB 0.382 32.086 31.700 0.008 0.000 0.855 128 S N 1.357 117.063 115.700 0.011 0.000 3.106 128 S HA 0.074 4.136 4.470 -0.680 0.000 0.363 128 S C 0.560 175.170 174.600 0.016 0.000 1.191 128 S CA 0.057 58.264 58.200 0.012 0.000 1.191 128 S CB -1.002 62.202 63.200 0.006 0.000 0.884 128 S HN 0.527 nan 8.310 nan 0.000 0.526 129 S N 3.221 118.932 115.700 0.018 0.000 2.554 129 S HA 0.544 4.606 4.470 -0.680 0.000 0.278 129 S C 0.620 175.230 174.600 0.015 0.000 1.242 129 S CA -0.959 57.253 58.200 0.020 0.000 1.051 129 S CB 1.119 64.333 63.200 0.023 0.000 0.986 129 S HN 0.752 nan 8.310 nan 0.000 0.502 130 K N 0.418 120.827 120.400 0.015 0.000 3.443 130 K HA -0.169 3.743 4.320 -0.680 0.000 0.323 130 K C 0.196 176.802 176.600 0.010 0.000 0.757 130 K CA 1.851 58.145 56.287 0.012 0.000 1.417 130 K CB -1.897 30.609 32.500 0.011 0.000 1.338 130 K HN 0.638 nan 8.250 nan 0.000 0.459 131 S N 0.908 116.614 115.700 0.010 0.000 2.384 131 S HA 0.117 4.179 4.470 -0.680 0.000 0.227 131 S C -0.417 174.188 174.600 0.007 0.000 1.257 131 S CA -0.274 57.931 58.200 0.007 0.000 1.249 131 S CB 1.418 64.622 63.200 0.006 0.000 1.018 131 S HN 0.327 nan 8.310 nan 0.000 0.478 132 T N 1.569 116.128 114.554 0.009 0.000 2.897 132 T HA 0.443 4.385 4.350 -0.680 0.000 0.294 132 T C 0.669 175.372 174.700 0.006 0.000 1.004 132 T CA -0.040 62.065 62.100 0.008 0.000 1.106 132 T CB 0.639 69.514 68.868 0.012 0.000 0.949 132 T HN 0.282 nan 8.240 nan 0.000 0.520 133 S N 2.322 118.024 115.700 0.003 0.000 2.598 133 S HA 0.531 4.593 4.470 -0.680 0.000 0.267 133 S C 1.493 176.095 174.600 0.003 0.000 1.189 133 S CA -0.225 57.976 58.200 0.002 0.000 1.010 133 S CB 0.579 63.779 63.200 -0.001 0.000 1.084 133 S HN 0.932 nan 8.310 nan 0.000 0.541 134 G N -1.119 107.683 108.800 0.002 0.000 2.833 134 G HA2 0.383 3.935 3.960 -0.680 0.000 0.214 134 G HA3 0.383 3.935 3.960 -0.680 0.000 0.214 134 G C 0.808 175.709 174.900 0.002 0.000 1.075 134 G CA 0.394 45.496 45.100 0.004 0.000 0.799 134 G HN 0.692 nan 8.290 nan 0.000 0.541 135 G N 0.783 109.583 108.800 -0.001 0.000 2.586 135 G HA2 0.340 3.892 3.960 -0.680 0.000 0.199 135 G HA3 0.340 3.892 3.960 -0.680 0.000 0.199 135 G C 0.642 175.537 174.900 -0.008 0.000 1.614 135 G CA 1.301 46.399 45.100 -0.003 0.000 0.921 135 G HN 0.657 nan 8.290 nan 0.000 0.428 136 T N -1.893 112.654 114.554 -0.013 0.000 2.823 136 T HA 0.748 4.690 4.350 -0.680 0.000 0.279 136 T C -0.358 174.323 174.700 -0.031 0.000 0.998 136 T CA -0.081 62.004 62.100 -0.024 0.000 0.994 136 T CB 1.974 70.826 68.868 -0.026 0.000 0.960 136 T HN 0.744 nan 8.240 nan 0.000 0.448 137 A N 1.731 124.521 122.820 -0.051 0.000 2.313 137 A HA 1.015 4.927 4.320 -0.680 0.000 0.323 137 A C -0.230 177.296 177.584 -0.097 0.000 1.133 137 A CA -0.910 51.092 52.037 -0.058 0.000 0.847 137 A CB 1.179 20.149 19.000 -0.051 0.000 1.308 137 A HN 1.600 nan 8.150 nan 0.000 0.475 138 A N -0.054 122.714 122.820 -0.087 0.000 2.414 138 A HA 0.786 4.698 4.320 -0.680 0.000 0.306 138 A C -0.899 176.622 177.584 -0.104 0.000 1.054 138 A CA -0.398 51.573 52.037 -0.110 0.000 0.724 138 A CB 0.942 19.914 19.000 -0.047 0.000 1.267 138 A HN 2.035 nan 8.150 nan 0.000 0.418 139 L N -0.884 120.243 121.223 -0.161 0.000 2.502 139 L HA 1.104 5.036 4.340 -0.680 0.000 0.253 139 L C 0.073 176.914 176.870 -0.048 0.000 1.070 139 L CA -0.001 54.786 54.840 -0.087 0.000 0.871 139 L CB 1.295 43.282 42.059 -0.120 0.000 1.487 139 L HN 1.583 nan 8.230 nan 0.000 0.408 140 G N -1.588 107.315 108.800 0.171 0.000 2.427 140 G HA2 0.547 4.099 3.960 -0.680 0.000 0.306 140 G HA3 0.547 4.099 3.960 -0.680 0.000 0.306 140 G C -2.061 173.122 174.900 0.472 0.000 1.280 140 G CA -0.207 45.142 45.100 0.415 0.000 0.837 140 G HN 0.830 nan 8.290 nan 0.000 0.482 141 c N -0.514 118.336 118.600 0.418 0.000 2.609 141 c HA 0.706 4.867 4.570 -0.680 0.000 0.313 141 c C -0.608 173.599 174.090 0.195 0.000 1.175 141 c CA -0.566 55.897 56.329 0.224 0.000 1.434 141 c CB 0.767 43.306 42.510 0.049 0.000 2.005 141 c HN 0.824 nan 8.230 nan 0.000 0.471 142 L N 4.384 125.715 121.223 0.180 0.000 2.265 142 L HA 0.701 4.633 4.340 -0.680 0.000 0.289 142 L C -0.608 176.342 176.870 0.134 0.000 1.033 142 L CA 0.168 55.123 54.840 0.192 0.000 0.814 142 L CB 1.106 43.314 42.059 0.249 0.000 1.203 142 L HN 0.522 nan 8.230 nan 0.000 0.423 143 V N 5.829 125.819 119.914 0.126 0.000 2.304 143 V HA 0.420 4.132 4.120 -0.680 0.000 0.269 143 V C 0.147 176.366 176.094 0.208 0.000 1.036 143 V CA -0.607 61.739 62.300 0.076 0.000 0.840 143 V CB 0.645 32.482 31.823 0.023 0.000 1.036 143 V HN 0.756 nan 8.190 nan 0.000 0.466 144 K N 2.961 123.458 120.400 0.162 0.000 2.203 144 K HA 0.435 4.347 4.320 -0.680 0.000 0.251 144 K C -0.708 176.006 176.600 0.190 0.000 0.944 144 K CA -0.550 55.866 56.287 0.214 0.000 0.829 144 K CB 1.036 33.703 32.500 0.278 0.000 1.125 144 K HN 0.644 nan 8.250 nan 0.000 0.430 145 D N 2.214 122.692 120.400 0.131 0.000 2.956 145 D HA -0.222 4.010 4.640 -0.680 0.000 0.240 145 D C -1.281 175.096 176.300 0.128 0.000 1.141 145 D CA 1.260 55.308 54.000 0.079 0.000 0.820 145 D CB -1.326 39.528 40.800 0.090 0.000 0.988 145 D HN 0.506 nan 8.370 nan 0.000 0.417 146 Y N -1.272 119.063 120.300 0.057 0.000 2.605 146 Y HA 0.826 4.967 4.550 -0.682 0.000 0.343 146 Y C -1.193 174.850 175.900 0.239 0.000 1.036 146 Y CA -1.804 56.285 58.100 -0.019 0.000 1.065 146 Y CB 1.652 39.880 38.460 -0.387 0.000 1.288 146 Y HN -0.005 nan 8.280 nan 0.000 0.481 147 F N 3.103 123.217 119.950 0.275 0.000 2.669 147 F HA 0.629 4.750 4.527 -0.678 0.000 0.315 147 F C -3.065 172.995 175.800 0.432 0.000 1.109 147 F CA -1.863 56.343 58.000 0.343 0.000 1.028 147 F CB 2.300 41.421 39.000 0.201 0.000 1.287 147 F HN 0.472 nan 8.300 nan 0.000 0.452 148 P HA 0.257 nan 4.420 nan 0.000 0.310 148 P C -0.910 176.324 177.300 -0.111 0.000 1.309 148 P CA -0.236 62.293 63.100 -0.951 0.000 0.769 148 P CB 1.252 32.357 31.700 -0.993 0.000 1.327 149 E N 0.072 120.104 120.200 -0.280 0.000 2.371 149 E HA 0.252 4.194 4.350 -0.680 0.000 0.257 149 E C -1.804 174.757 176.600 -0.066 0.000 1.134 149 E CA -1.023 55.303 56.400 -0.123 0.000 0.919 149 E CB -0.057 29.434 29.700 -0.347 0.000 1.025 149 E HN 0.434 nan 8.360 nan 0.000 0.438 150 P HA 0.367 nan 4.420 nan 0.000 0.288 150 P C -1.027 176.270 177.300 -0.006 0.000 1.300 150 P CA -0.618 62.478 63.100 -0.007 0.000 0.910 150 P CB 1.594 33.272 31.700 -0.036 0.000 1.256 151 V N 0.404 120.262 119.914 -0.094 0.000 2.656 151 V HA 0.516 4.228 4.120 -0.680 0.000 0.307 151 V C 0.231 176.259 176.094 -0.109 0.000 1.051 151 V CA -0.285 61.889 62.300 -0.211 0.000 0.893 151 V CB 2.070 33.547 31.823 -0.576 0.000 0.999 151 V HN 0.865 nan 8.190 nan 0.000 0.426 152 T N 1.755 116.249 114.554 -0.099 0.000 2.912 152 T HA 0.872 4.814 4.350 -0.680 0.000 0.288 152 T C -0.938 173.711 174.700 -0.087 0.000 1.030 152 T CA -0.757 61.303 62.100 -0.067 0.000 1.020 152 T CB 1.890 70.724 68.868 -0.056 0.000 1.056 152 T HN 0.386 nan 8.240 nan 0.000 0.480 153 V N 1.351 121.225 119.914 -0.067 0.000 2.686 153 V HA 0.769 4.481 4.120 -0.680 0.000 0.306 153 V C -0.244 175.791 176.094 -0.098 0.000 1.065 153 V CA -0.760 61.469 62.300 -0.119 0.000 0.894 153 V CB 1.851 33.617 31.823 -0.095 0.000 1.004 153 V HN 1.156 nan 8.190 nan 0.000 0.424 154 S N 2.736 118.324 115.700 -0.185 0.000 2.632 154 S HA 0.824 4.886 4.470 -0.680 0.000 0.289 154 S C -2.160 172.293 174.600 -0.246 0.000 1.115 154 S CA -0.460 57.686 58.200 -0.090 0.000 0.889 154 S CB 1.496 64.666 63.200 -0.049 0.000 1.116 154 S HN 0.560 nan 8.310 nan 0.000 0.486 155 W N 1.927 123.235 121.300 0.013 0.000 2.587 155 W HA 0.522 4.772 4.660 -0.683 0.000 0.324 155 W C 0.403 176.945 176.519 0.038 0.000 1.040 155 W CA -0.346 57.022 57.345 0.037 0.000 1.222 155 W CB 0.525 30.015 29.460 0.050 0.000 1.381 155 W HN 0.947 nan 8.180 nan 0.000 0.483 156 N N 2.515 121.351 118.700 0.227 0.000 2.727 156 N HA -0.270 4.061 4.740 -0.680 0.000 0.249 156 N C 0.167 175.721 175.510 0.073 0.000 1.048 156 N CA 0.813 53.945 53.050 0.137 0.000 0.714 156 N CB -0.835 37.748 38.487 0.160 0.000 0.959 156 N HN 0.532 nan 8.380 nan 0.000 0.544 157 S N -2.303 113.417 115.700 0.033 0.000 3.521 157 S HA -0.215 3.847 4.470 -0.680 0.000 0.328 157 S C 1.362 175.977 174.600 0.024 0.000 1.165 157 S CA 1.701 59.906 58.200 0.009 0.000 0.941 157 S CB -1.496 61.704 63.200 0.001 0.000 0.951 157 S HN 1.242 nan 8.310 nan 0.000 0.539 158 G N -0.731 108.101 108.800 0.053 0.000 2.195 158 G HA2 -0.089 3.462 3.960 -0.680 0.000 0.224 158 G HA3 -0.089 3.462 3.960 -0.680 0.000 0.224 158 G C 0.813 175.747 174.900 0.058 0.000 0.990 158 G CA 0.840 45.971 45.100 0.052 0.000 0.639 158 G HN 1.601 nan 8.290 nan 0.000 0.514 159 A N -0.806 122.053 122.820 0.065 0.000 2.014 159 A HA 0.568 4.480 4.320 -0.680 0.000 0.218 159 A C 1.180 178.807 177.584 0.072 0.000 1.163 159 A CA 1.679 53.749 52.037 0.056 0.000 0.652 159 A CB 0.040 19.069 19.000 0.047 0.000 0.808 159 A HN 1.291 nan 8.150 nan 0.000 0.449 160 L N 0.851 122.146 121.223 0.119 0.000 2.276 160 L HA 0.486 4.418 4.340 -0.680 0.000 0.286 160 L C 0.873 177.801 176.870 0.097 0.000 1.024 160 L CA 0.879 55.792 54.840 0.122 0.000 0.826 160 L CB 1.406 43.588 42.059 0.205 0.000 1.211 160 L HN 0.273 nan 8.230 nan 0.000 0.422 161 T N -1.291 113.281 114.554 0.030 0.000 2.980 161 T HA 0.144 4.086 4.350 -0.680 0.000 0.252 161 T C 0.635 175.293 174.700 -0.069 0.000 0.962 161 T CA 0.467 62.565 62.100 -0.004 0.000 0.932 161 T CB -0.239 68.629 68.868 -0.000 0.000 1.188 161 T HN 0.592 nan 8.240 nan 0.000 0.500 162 S N 1.200 116.860 115.700 -0.067 0.000 2.533 162 S HA 0.478 4.540 4.470 -0.680 0.000 0.282 162 S C 1.584 176.086 174.600 -0.164 0.000 1.304 162 S CA 0.258 58.400 58.200 -0.098 0.000 1.063 162 S CB 0.094 63.258 63.200 -0.061 0.000 0.881 162 S HN 1.617 nan 8.310 nan 0.000 0.493 163 G N 1.276 109.944 108.800 -0.220 0.000 2.184 163 G HA2 -0.253 3.299 3.960 -0.680 0.000 0.264 163 G HA3 -0.253 3.299 3.960 -0.680 0.000 0.264 163 G C 0.128 174.755 174.900 -0.455 0.000 0.975 163 G CA 0.060 44.981 45.100 -0.297 0.000 0.642 163 G HN 1.601 nan 8.290 nan 0.000 0.536 164 V N 1.842 121.492 119.914 -0.440 0.000 2.583 164 V HA 0.664 4.376 4.120 -0.680 0.000 0.287 164 V C -0.217 175.564 176.094 -0.521 0.000 1.051 164 V CA -0.698 61.361 62.300 -0.403 0.000 1.010 164 V CB 1.060 32.773 31.823 -0.184 0.000 0.988 164 V HN 0.338 nan 8.190 nan 0.000 0.478 165 H N 3.823 122.802 119.070 -0.151 0.000 3.078 165 H HA 0.364 4.511 4.556 -0.682 0.000 0.319 165 H C -0.590 174.541 175.328 -0.329 0.000 0.995 165 H CA -0.436 55.432 56.048 -0.300 0.000 1.417 165 H CB 1.687 31.194 29.762 -0.425 0.000 1.598 165 H HN 0.635 nan 8.280 nan 0.000 0.515 166 T N 5.036 119.512 114.554 -0.130 0.000 2.753 166 T HA 0.287 4.229 4.350 -0.680 0.000 0.297 166 T C 0.414 175.041 174.700 -0.122 0.000 0.981 166 T CA -0.450 61.638 62.100 -0.019 0.000 0.956 166 T CB 0.011 68.922 68.868 0.071 0.000 0.936 166 T HN 0.155 nan 8.240 nan 0.000 0.463 167 F N 3.662 123.692 119.950 0.133 0.000 2.406 167 F HA 0.380 4.500 4.527 -0.679 0.000 0.327 167 F C -1.616 174.245 175.800 0.101 0.000 1.153 167 F CA -2.249 55.814 58.000 0.105 0.000 1.218 167 F CB -0.049 39.009 39.000 0.096 0.000 1.215 167 F HN 0.336 nan 8.300 nan 0.000 0.570 168 P HA 0.194 nan 4.420 nan 0.000 0.271 168 P C -0.955 176.479 177.300 0.223 0.000 1.218 168 P CA -0.300 62.920 63.100 0.199 0.000 0.780 168 P CB 0.542 32.342 31.700 0.168 0.000 0.901 169 A N 2.468 125.408 122.820 0.200 0.000 2.406 169 A HA 0.373 4.285 4.320 -0.680 0.000 0.243 169 A C -0.230 177.504 177.584 0.249 0.000 1.082 169 A CA -0.051 52.132 52.037 0.244 0.000 0.786 169 A CB 0.084 19.224 19.000 0.233 0.000 1.029 169 A HN 0.381 nan 8.150 nan 0.000 0.495 170 V N 2.082 122.138 119.914 0.237 0.000 2.555 170 V HA 0.346 4.057 4.120 -0.680 0.000 0.302 170 V C -0.479 175.675 176.094 0.100 0.000 1.038 170 V CA -0.587 61.808 62.300 0.158 0.000 0.887 170 V CB 1.495 33.364 31.823 0.078 0.000 0.991 170 V HN 0.806 nan 8.190 nan 0.000 0.434 171 L N 5.216 126.429 121.223 -0.015 0.000 2.278 171 L HA 0.443 4.375 4.340 -0.680 0.000 0.287 171 L C 0.249 176.991 176.870 -0.213 0.000 1.072 171 L CA 0.547 55.181 54.840 -0.344 0.000 0.819 171 L CB 0.861 42.710 42.059 -0.351 0.000 1.176 171 L HN 0.717 nan 8.230 nan 0.000 0.435 172 Q N 1.913 121.573 119.800 -0.233 0.000 2.317 172 Q HA 0.195 4.127 4.340 -0.680 0.000 0.229 172 Q C 1.277 177.193 176.000 -0.139 0.000 0.984 172 Q CA 0.347 56.066 55.803 -0.141 0.000 0.911 172 Q CB 0.982 29.652 28.738 -0.113 0.000 1.217 172 Q HN 0.838 nan 8.270 nan 0.000 0.501 173 S N -0.628 115.016 115.700 -0.094 0.000 2.469 173 S HA -0.173 3.889 4.470 -0.680 0.000 0.238 173 S C 1.723 176.267 174.600 -0.094 0.000 0.998 173 S CA 1.259 59.409 58.200 -0.083 0.000 0.957 173 S CB -0.310 62.855 63.200 -0.058 0.000 0.764 173 S HN 0.662 nan 8.310 nan 0.000 0.514 174 S N 0.603 116.243 115.700 -0.101 0.000 2.481 174 S HA 0.363 4.425 4.470 -0.680 0.000 0.231 174 S C 1.739 176.251 174.600 -0.146 0.000 0.996 174 S CA 0.654 58.793 58.200 -0.101 0.000 0.942 174 S CB -0.757 62.394 63.200 -0.080 0.000 0.768 174 S HN 1.497 nan 8.310 nan 0.000 0.520 175 G N 0.384 109.069 108.800 -0.192 0.000 2.176 175 G HA2 -0.180 3.372 3.960 -0.680 0.000 0.232 175 G HA3 -0.180 3.372 3.960 -0.680 0.000 0.232 175 G C -0.125 174.587 174.900 -0.312 0.000 0.986 175 G CA 0.126 45.067 45.100 -0.264 0.000 0.643 175 G HN 0.517 nan 8.290 nan 0.000 0.522 176 L N -0.084 120.992 121.223 -0.245 0.000 2.344 176 L HA 0.719 4.651 4.340 -0.680 0.000 0.272 176 L C 0.452 177.119 176.870 -0.338 0.000 1.035 176 L CA -1.498 53.233 54.840 -0.181 0.000 0.807 176 L CB 0.977 42.989 42.059 -0.079 0.000 1.237 176 L HN 0.071 nan 8.230 nan 0.000 0.442 177 Y N -0.076 120.018 120.300 -0.344 0.000 2.354 177 Y HA 0.436 4.579 4.550 -0.678 0.000 0.322 177 Y C 0.389 175.959 175.900 -0.551 0.000 1.253 177 Y CA -0.136 57.644 58.100 -0.534 0.000 1.272 177 Y CB 1.860 39.785 38.460 -0.892 0.000 1.255 177 Y HN 0.432 nan 8.280 nan 0.000 0.500 178 S N 1.981 117.656 115.700 -0.042 0.000 2.540 178 S HA 0.685 4.747 4.470 -0.680 0.000 0.275 178 S C -1.752 172.999 174.600 0.253 0.000 1.123 178 S CA -0.756 57.523 58.200 0.132 0.000 0.907 178 S CB 1.556 64.812 63.200 0.094 0.000 1.081 178 S HN 0.569 nan 8.310 nan 0.000 0.476 179 L N 1.743 123.164 121.223 0.330 0.000 2.445 179 L HA 0.768 4.699 4.340 -0.680 0.000 0.262 179 L C -1.230 175.787 176.870 0.245 0.000 0.974 179 L CA -0.124 54.893 54.840 0.295 0.000 0.822 179 L CB 2.091 44.349 42.059 0.333 0.000 1.339 179 L HN 0.659 nan 8.230 nan 0.000 0.409 180 S N 1.829 117.694 115.700 0.274 0.000 2.536 180 S HA 0.693 4.754 4.470 -0.680 0.000 0.298 180 S C -1.071 173.795 174.600 0.442 0.000 1.083 180 S CA -0.565 57.814 58.200 0.298 0.000 0.995 180 S CB 1.857 65.180 63.200 0.206 0.000 1.058 180 S HN 0.601 nan 8.310 nan 0.000 0.488 181 S N 1.759 117.701 115.700 0.403 0.000 2.557 181 S HA 0.768 4.830 4.470 -0.680 0.000 0.291 181 S C -0.735 174.172 174.600 0.513 0.000 1.116 181 S CA -0.595 57.876 58.200 0.451 0.000 0.992 181 S CB 0.633 64.085 63.200 0.419 0.000 1.028 181 S HN 0.809 nan 8.310 nan 0.000 0.484 182 V N 2.120 122.255 119.914 0.369 0.000 3.102 182 V HA 1.017 4.729 4.120 -0.680 0.000 0.312 182 V C -0.841 175.141 176.094 -0.187 0.000 1.135 182 V CA -0.715 61.676 62.300 0.152 0.000 1.022 182 V CB 1.540 33.495 31.823 0.221 0.000 1.056 182 V HN 0.819 nan 8.190 nan 0.000 0.436 183 V N 1.819 121.473 119.914 -0.433 0.000 2.851 183 V HA 0.775 4.487 4.120 -0.680 0.000 0.307 183 V C -0.195 175.650 176.094 -0.416 0.000 1.129 183 V CA 0.554 62.512 62.300 -0.569 0.000 0.932 183 V CB 2.528 33.718 31.823 -1.056 0.000 1.024 183 V HN 1.508 nan 8.190 nan 0.000 0.426 184 T N 3.895 118.275 114.554 -0.291 0.000 2.829 184 T HA 0.840 4.782 4.350 -0.680 0.000 0.282 184 T C -0.388 174.170 174.700 -0.237 0.000 0.990 184 T CA -0.189 61.784 62.100 -0.212 0.000 1.028 184 T CB 1.373 70.181 68.868 -0.100 0.000 0.951 184 T HN 1.653 nan 8.240 nan 0.000 0.460 185 V N -0.996 118.783 119.914 -0.225 0.000 3.188 185 V HA 0.774 4.486 4.120 -0.680 0.000 0.305 185 V C -3.288 172.757 176.094 -0.082 0.000 1.232 185 V CA -3.259 58.939 62.300 -0.170 0.000 1.043 185 V CB 1.439 33.089 31.823 -0.288 0.000 1.068 185 V HN 0.627 nan 8.190 nan 0.000 0.439 186 P HA 0.245 nan 4.420 nan 0.000 0.264 186 P C 0.787 178.094 177.300 0.011 0.000 1.193 186 P CA 0.398 63.499 63.100 0.001 0.000 0.763 186 P CB 0.911 32.624 31.700 0.021 0.000 0.810 187 S N 1.499 117.200 115.700 0.003 0.000 2.440 187 S HA -0.146 3.916 4.470 -0.680 0.000 0.238 187 S C 1.746 176.363 174.600 0.029 0.000 1.010 187 S CA 1.698 59.904 58.200 0.010 0.000 0.972 187 S CB -0.597 62.605 63.200 0.005 0.000 0.774 187 S HN 0.653 nan 8.310 nan 0.000 0.501 188 S N 0.639 116.358 115.700 0.030 0.000 2.470 188 S HA 0.104 4.166 4.470 -0.680 0.000 0.225 188 S C 1.638 176.267 174.600 0.049 0.000 1.006 188 S CA 0.503 58.723 58.200 0.034 0.000 0.934 188 S CB -0.187 63.027 63.200 0.024 0.000 0.778 188 S HN 0.320 nan 8.310 nan 0.000 0.517 189 S N 1.819 117.563 115.700 0.075 0.000 2.527 189 S HA 0.296 4.358 4.470 -0.680 0.000 0.222 189 S C 1.512 176.199 174.600 0.145 0.000 0.985 189 S CA 0.196 58.459 58.200 0.105 0.000 0.921 189 S CB -0.448 62.849 63.200 0.161 0.000 0.772 189 S HN 0.458 nan 8.310 nan 0.000 0.529 190 L N 0.963 122.274 121.223 0.147 0.000 2.261 190 L HA -0.073 3.859 4.340 -0.680 0.000 0.216 190 L C 2.364 179.295 176.870 0.102 0.000 1.114 190 L CA 1.087 56.023 54.840 0.161 0.000 0.777 190 L CB -0.667 41.453 42.059 0.102 0.000 0.910 190 L HN 0.414 nan 8.230 nan 0.000 0.440 191 G N -1.964 106.875 108.800 0.065 0.000 2.939 191 G HA2 0.015 3.567 3.960 -0.680 0.000 0.210 191 G HA3 0.015 3.567 3.960 -0.680 0.000 0.210 191 G C 1.259 176.172 174.900 0.023 0.000 1.160 191 G CA 0.665 45.790 45.100 0.041 0.000 0.770 191 G HN 0.258 nan 8.290 nan 0.000 0.543 192 T N -0.872 113.689 114.554 0.013 0.000 3.280 192 T HA 0.136 4.078 4.350 -0.680 0.000 0.256 192 T C 0.713 175.373 174.700 -0.067 0.000 0.995 192 T CA -0.249 61.841 62.100 -0.017 0.000 1.144 192 T CB 0.110 68.970 68.868 -0.014 0.000 1.140 192 T HN 0.181 nan 8.240 nan 0.000 0.423 193 Q N 3.704 123.436 119.800 -0.112 0.000 2.361 193 Q HA 0.214 4.146 4.340 -0.680 0.000 0.276 193 Q C -0.216 175.505 176.000 -0.464 0.000 1.022 193 Q CA 0.242 55.868 55.803 -0.295 0.000 0.898 193 Q CB 0.372 28.882 28.738 -0.380 0.000 1.246 193 Q HN 0.516 nan 8.270 nan 0.000 0.410 194 T N 1.657 115.952 114.554 -0.432 0.000 2.882 194 T HA 0.536 4.478 4.350 -0.680 0.000 0.287 194 T C -0.890 173.531 174.700 -0.464 0.000 0.992 194 T CA -0.503 61.412 62.100 -0.307 0.000 1.076 194 T CB 0.484 69.279 68.868 -0.121 0.000 0.961 194 T HN 0.427 nan 8.240 nan 0.000 0.490 195 Y N 1.699 122.079 120.300 0.133 0.000 2.332 195 Y HA 0.581 4.723 4.550 -0.681 0.000 0.326 195 Y C -0.159 175.927 175.900 0.310 0.000 0.978 195 Y CA -1.444 56.802 58.100 0.244 0.000 1.205 195 Y CB 1.278 39.865 38.460 0.211 0.000 1.131 195 Y HN 0.622 nan 8.280 nan 0.000 0.462 196 I N 3.930 124.742 120.570 0.404 0.000 2.436 196 I HA 0.398 4.159 4.170 -0.680 0.000 0.289 196 I C -0.490 175.541 176.117 -0.143 0.000 1.010 196 I CA -0.953 60.430 61.300 0.139 0.000 1.098 196 I CB 1.312 39.340 38.000 0.047 0.000 1.266 196 I HN 0.661 nan 8.210 nan 0.000 0.434 197 c N 2.990 121.259 118.600 -0.552 0.000 2.330 197 c HA 0.566 4.727 4.570 -0.680 0.000 0.344 197 c C -0.169 173.604 174.090 -0.528 0.000 1.273 197 c CA -0.866 54.799 56.329 -1.107 0.000 1.879 197 c CB -0.597 41.059 42.510 -1.424 0.000 2.376 197 c HN 0.783 nan 8.230 nan 0.000 0.534 198 N N 2.224 120.657 118.700 -0.445 0.000 2.457 198 N HA 0.540 4.872 4.740 -0.680 0.000 0.250 198 N C -0.845 174.523 175.510 -0.237 0.000 0.982 198 N CA -0.424 52.475 53.050 -0.252 0.000 0.941 198 N CB 1.582 39.968 38.487 -0.168 0.000 1.120 198 N HN 0.649 nan 8.380 nan 0.000 0.505 199 V N 2.052 121.847 119.914 -0.199 0.000 2.435 199 V HA 0.449 4.160 4.120 -0.680 0.000 0.290 199 V C -0.230 175.787 176.094 -0.128 0.000 1.030 199 V CA -0.716 61.481 62.300 -0.172 0.000 0.881 199 V CB 1.378 33.095 31.823 -0.177 0.000 0.983 199 V HN 0.673 nan 8.190 nan 0.000 0.445 200 N N 1.812 120.442 118.700 -0.115 0.000 2.352 200 N HA 0.309 4.641 4.740 -0.680 0.000 0.291 200 N C -1.024 174.450 175.510 -0.061 0.000 1.040 200 N CA -0.529 52.472 53.050 -0.081 0.000 0.864 200 N CB 1.392 39.833 38.487 -0.076 0.000 1.440 200 N HN 0.823 nan 8.380 nan 0.000 0.483 201 H N 3.196 122.167 119.070 -0.164 0.000 2.530 201 H HA 0.171 4.319 4.556 -0.681 0.000 0.246 201 H C 0.420 175.683 175.328 -0.107 0.000 1.346 201 H CA -0.427 55.512 56.048 -0.183 0.000 1.424 201 H CB 0.895 30.535 29.762 -0.204 0.000 1.445 201 H HN 0.493 nan 8.280 nan 0.000 0.511 202 K N 3.791 124.050 120.400 -0.235 0.000 2.089 202 K HA -0.086 3.826 4.320 -0.680 0.000 0.210 202 K C -1.117 175.301 176.600 -0.304 0.000 1.048 202 K CA 1.536 57.694 56.287 -0.216 0.000 0.926 202 K CB -0.776 31.634 32.500 -0.149 0.000 0.714 202 K HN 0.455 nan 8.250 nan 0.000 0.448 203 P HA -0.152 nan 4.420 nan 0.000 0.216 203 P C 0.719 177.846 177.300 -0.288 0.000 1.150 203 P CA 1.883 64.736 63.100 -0.412 0.000 0.843 203 P CB -0.024 31.367 31.700 -0.515 0.000 0.787 204 S N -3.138 112.358 115.700 -0.339 0.000 2.554 204 S HA 0.147 4.209 4.470 -0.680 0.000 0.226 204 S C 0.453 175.037 174.600 -0.026 0.000 0.980 204 S CA -0.301 57.874 58.200 -0.042 0.000 0.939 204 S CB -1.271 62.044 63.200 0.192 0.000 0.832 204 S HN 0.128 nan 8.310 nan 0.000 0.486 205 N N 0.791 119.443 118.700 -0.081 0.000 2.735 205 N HA -0.125 4.207 4.740 -0.680 0.000 0.248 205 N C -1.151 174.347 175.510 -0.020 0.000 1.083 205 N CA 0.823 53.844 53.050 -0.049 0.000 0.703 205 N CB -1.526 36.943 38.487 -0.031 0.000 1.005 205 N HN 0.398 nan 8.380 nan 0.000 0.550 206 T N 1.051 115.604 114.554 -0.002 0.000 2.758 206 T HA 0.368 4.310 4.350 -0.680 0.000 0.285 206 T C 0.026 174.717 174.700 -0.015 0.000 0.981 206 T CA -0.309 61.799 62.100 0.013 0.000 0.965 206 T CB 1.541 70.446 68.868 0.063 0.000 0.927 206 T HN 0.043 nan 8.240 nan 0.000 0.448 207 K N 2.421 122.801 120.400 -0.033 0.000 2.378 207 K HA 0.749 4.660 4.320 -0.680 0.000 0.252 207 K C -1.358 175.207 176.600 -0.060 0.000 0.931 207 K CA -0.851 55.405 56.287 -0.051 0.000 0.794 207 K CB 2.595 35.066 32.500 -0.048 0.000 1.181 207 K HN 0.281 nan 8.250 nan 0.000 0.425 208 V N 2.279 122.144 119.914 -0.082 0.000 2.808 208 V HA 0.268 3.980 4.120 -0.680 0.000 0.308 208 V C -1.329 174.702 176.094 -0.106 0.000 1.099 208 V CA -0.967 61.280 62.300 -0.088 0.000 0.920 208 V CB 2.304 34.064 31.823 -0.105 0.000 1.014 208 V HN 0.719 nan 8.190 nan 0.000 0.425 209 D N 3.679 124.026 120.400 -0.088 0.000 2.408 209 D HA 0.414 4.646 4.640 -0.680 0.000 0.243 209 D C -0.545 175.707 176.300 -0.079 0.000 1.075 209 D CA -0.320 53.622 54.000 -0.096 0.000 0.832 209 D CB 2.406 43.166 40.800 -0.066 0.000 1.162 209 D HN 0.470 nan 8.370 nan 0.000 0.515 210 K N 2.130 122.471 120.400 -0.098 0.000 2.413 210 K HA 0.260 4.172 4.320 -0.680 0.000 0.257 210 K C -0.607 175.992 176.600 -0.003 0.000 0.946 210 K CA -0.773 55.485 56.287 -0.048 0.000 0.823 210 K CB 1.854 34.322 32.500 -0.054 0.000 1.109 210 K HN 0.141 nan 8.250 nan 0.000 0.427 211 K N 5.701 126.126 120.400 0.041 0.000 2.276 211 K HA 0.216 4.128 4.320 -0.680 0.000 0.283 211 K C -0.571 176.112 176.600 0.137 0.000 1.044 211 K CA -0.536 55.809 56.287 0.096 0.000 0.944 211 K CB 0.579 33.122 32.500 0.071 0.000 1.012 211 K HN 0.480 nan 8.250 nan 0.000 0.472 212 I N 6.241 126.945 120.570 0.224 0.000 2.362 212 I HA 0.252 4.014 4.170 -0.680 0.000 0.289 212 I C -0.105 176.144 176.117 0.220 0.000 0.994 212 I CA -0.774 60.664 61.300 0.230 0.000 1.158 212 I CB 0.914 39.105 38.000 0.317 0.000 1.315 212 I HN 0.454 nan 8.210 nan 0.000 0.451 213 V N 4.538 124.547 119.914 0.157 0.000 3.130 213 V HA 0.716 4.428 4.120 -0.680 0.000 0.310 213 V C -2.839 173.315 176.094 0.100 0.000 1.158 213 V CA -2.448 59.934 62.300 0.137 0.000 1.029 213 V CB 1.826 33.715 31.823 0.110 0.000 1.057 213 V HN 0.441 nan 8.190 nan 0.000 0.436 214 P HA 0.250 nan 4.420 nan 0.000 0.265 214 P C -0.938 176.395 177.300 0.056 0.000 1.193 214 P CA 0.038 63.175 63.100 0.062 0.000 0.765 214 P CB 0.228 31.959 31.700 0.053 0.000 0.823 215 K N 1.690 122.120 120.400 0.049 0.000 2.237 215 K HA 0.401 4.313 4.320 -0.680 0.000 0.270 215 K C 0.163 176.783 176.600 0.035 0.000 1.015 215 K CA -0.348 55.965 56.287 0.044 0.000 0.949 215 K CB 0.231 32.755 32.500 0.040 0.000 0.976 215 K HN 0.421 nan 8.250 nan 0.000 0.472 216 S N 0.000 115.719 115.700 0.032 0.000 2.498 216 S HA 0.000 4.062 4.470 -0.680 0.000 0.327 216 S CA 0.000 58.216 58.200 0.026 0.000 1.107 216 S CB 0.000 63.215 63.200 0.025 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517