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 2pns_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPEQIDWRKK GAVTPVKNQG KcGSCWAFST VSTVESINQI RTGNLISLSE DATA SEQUENCE QQLVDcNKKN HGcKGGAFVY AYQYIIDNGG IDTEANYPYK AVQGPcRAAK DATA SEQUENCE KVVRIDGYKG VPHcNENALK KAVASQPSVV AIDASSKQFQ HYKSGIFSGP DATA SEQUENCE cGTKLNHGVV IVGYWKDYWI VRNSWGRYWG EQGYIRMKRV GGcGLcGIAR DATA SEQUENCE LPYYPTKA 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.887 176.870 0.029 0.000 1.165 1 L CA 0.000 54.863 54.840 0.038 0.000 0.813 1 L CB 0.000 42.098 42.059 0.065 0.000 0.961 2 P HA 0.165 nan 4.420 nan 0.000 0.269 2 P C 0.249 177.555 177.300 0.010 0.000 1.209 2 P CA -0.265 62.808 63.100 -0.045 0.000 0.776 2 P CB 0.790 32.408 31.700 -0.137 0.000 0.876 3 E N 0.242 120.390 120.200 -0.085 0.000 2.208 3 E HA -0.135 4.212 4.350 -0.005 0.000 0.193 3 E C 0.329 176.847 176.600 -0.137 0.000 0.988 3 E CA 0.815 57.162 56.400 -0.089 0.000 0.828 3 E CB 0.206 29.800 29.700 -0.177 0.000 0.763 3 E HN 0.545 nan 8.360 nan 0.000 0.478 4 Q N -0.235 119.340 119.800 -0.375 0.000 2.435 4 Q HA 0.607 4.944 4.340 -0.005 0.000 0.282 4 Q C -1.225 174.343 176.000 -0.719 0.000 1.020 4 Q CA -0.643 54.735 55.803 -0.708 0.000 0.820 4 Q CB 1.726 29.753 28.738 -1.184 0.000 1.436 4 Q HN 0.070 nan 8.270 nan 0.000 0.395 5 I N 1.009 121.074 120.570 -0.843 0.000 2.842 5 I HA 0.555 4.722 4.170 -0.005 0.000 0.297 5 I C -2.071 173.760 176.117 -0.477 0.000 1.380 5 I CA -0.440 60.451 61.300 -0.682 0.000 1.018 5 I CB 2.360 39.889 38.000 -0.786 0.000 1.311 5 I HN 0.868 nan 8.210 nan 0.000 0.439 6 D N 5.372 125.534 120.400 -0.398 0.000 2.479 6 D HA 0.223 4.860 4.640 -0.005 0.000 0.246 6 D C -0.123 176.048 176.300 -0.215 0.000 1.336 6 D CA -0.250 53.647 54.000 -0.172 0.000 0.967 6 D CB 0.845 41.625 40.800 -0.034 0.000 1.275 6 D HN 0.534 nan 8.370 nan 0.000 0.577 7 W N 2.560 123.858 121.300 -0.003 0.000 2.468 7 W HA -0.007 4.651 4.660 -0.004 0.000 0.262 7 W C 2.153 178.679 176.519 0.011 0.000 1.241 7 W CA 0.120 57.467 57.345 0.004 0.000 1.232 7 W CB 0.217 29.691 29.460 0.023 0.000 1.124 7 W HN 0.303 nan 8.180 nan 0.000 0.597 8 R N 0.395 120.998 120.500 0.172 0.000 2.115 8 R HA -0.092 4.245 4.340 -0.005 0.000 0.230 8 R C 1.701 178.036 176.300 0.058 0.000 1.111 8 R CA 1.105 57.267 56.100 0.103 0.000 0.976 8 R CB -0.333 29.969 30.300 0.004 0.000 0.870 8 R HN 0.160 nan 8.270 nan 0.000 0.445 9 K N 0.443 120.849 120.400 0.010 0.000 2.487 9 K HA -0.012 4.306 4.320 -0.005 0.000 0.192 9 K C 0.991 177.581 176.600 -0.016 0.000 1.027 9 K CA 0.662 56.939 56.287 -0.016 0.000 1.054 9 K CB 0.318 32.788 32.500 -0.049 0.000 0.824 9 K HN 0.102 nan 8.250 nan 0.000 0.510 10 K N -0.361 120.051 120.400 0.020 0.000 2.373 10 K HA 0.109 4.426 4.320 -0.005 0.000 0.202 10 K C 0.584 177.262 176.600 0.129 0.000 1.025 10 K CA 0.311 56.628 56.287 0.050 0.000 1.115 10 K CB 1.202 33.713 32.500 0.018 0.000 0.858 10 K HN 0.216 nan 8.250 nan 0.000 0.525 11 G N 1.411 110.282 108.800 0.118 0.000 2.143 11 G HA2 -0.335 3.622 3.960 -0.005 0.000 0.248 11 G HA3 -0.335 3.622 3.960 -0.005 0.000 0.248 11 G C 0.659 175.636 174.900 0.128 0.000 0.991 11 G CA 0.366 45.531 45.100 0.107 0.000 0.689 11 G HN 0.404 nan 8.290 nan 0.000 0.522 12 A N -0.970 121.965 122.820 0.191 0.000 2.308 12 A HA 0.682 4.999 4.320 -0.005 0.000 0.217 12 A C 0.730 178.377 177.584 0.106 0.000 1.216 12 A CA 1.009 53.133 52.037 0.146 0.000 0.864 12 A CB 0.592 19.702 19.000 0.182 0.000 0.902 12 A HN 1.036 nan 8.150 nan 0.000 0.499 13 V N 1.273 121.266 119.914 0.132 0.000 2.531 13 V HA 0.380 4.497 4.120 -0.005 0.000 0.301 13 V C 0.452 176.613 176.094 0.111 0.000 1.034 13 V CA -0.350 62.026 62.300 0.127 0.000 0.865 13 V CB 1.559 33.495 31.823 0.188 0.000 0.995 13 V HN 0.470 nan 8.190 nan 0.000 0.424 14 T N 3.285 117.892 114.554 0.089 0.000 2.828 14 T HA 0.487 4.834 4.350 -0.005 0.000 0.290 14 T C -2.373 172.388 174.700 0.102 0.000 1.019 14 T CA -1.453 60.694 62.100 0.078 0.000 1.031 14 T CB 0.758 69.656 68.868 0.051 0.000 1.001 14 T HN 0.449 nan 8.240 nan 0.000 0.531 15 P HA 0.181 nan 4.420 nan 0.000 0.268 15 P C -0.350 177.005 177.300 0.091 0.000 1.208 15 P CA -0.512 62.648 63.100 0.100 0.000 0.777 15 P CB 0.211 31.957 31.700 0.077 0.000 0.875 16 V N 3.049 123.018 119.914 0.091 0.000 2.788 16 V HA -0.056 4.061 4.120 -0.005 0.000 0.307 16 V C 0.887 177.001 176.094 0.034 0.000 1.069 16 V CA 0.823 63.136 62.300 0.022 0.000 1.173 16 V CB -0.339 31.476 31.823 -0.013 0.000 0.925 16 V HN 0.504 nan 8.190 nan 0.000 0.492 17 K N 3.053 123.466 120.400 0.021 0.000 2.280 17 K HA 0.496 4.813 4.320 -0.005 0.000 0.234 17 K C -0.475 176.082 176.600 -0.072 0.000 1.028 17 K CA -1.013 55.306 56.287 0.055 0.000 0.882 17 K CB 1.145 33.782 32.500 0.229 0.000 1.194 17 K HN 0.568 nan 8.250 nan 0.000 0.458 18 N N 1.659 120.291 118.700 -0.114 0.000 2.461 18 N HA 0.024 4.761 4.740 -0.005 0.000 0.284 18 N C -0.026 175.241 175.510 -0.405 0.000 1.049 18 N CA -0.205 52.732 53.050 -0.188 0.000 0.889 18 N CB 1.654 40.148 38.487 0.012 0.000 1.365 18 N HN 0.661 nan 8.380 nan 0.000 0.499 19 Q N 2.463 121.846 119.800 -0.695 0.000 2.378 19 Q HA 0.186 4.523 4.340 -0.005 0.000 0.205 19 Q C 0.983 177.017 176.000 0.057 0.000 0.954 19 Q CA 0.607 56.020 55.803 -0.650 0.000 0.901 19 Q CB 0.028 28.360 28.738 -0.676 0.000 0.981 19 Q HN 0.708 nan 8.270 nan 0.000 0.483 20 G N 2.199 111.005 108.800 0.010 0.000 2.552 20 G HA2 -0.350 3.607 3.960 -0.005 0.000 0.265 20 G HA3 -0.350 3.607 3.960 -0.005 0.000 0.265 20 G C -0.470 174.421 174.900 -0.016 0.000 1.234 20 G CA 0.107 45.230 45.100 0.038 0.000 0.944 20 G HN 0.323 nan 8.290 nan 0.000 0.568 21 K N -0.010 120.386 120.400 -0.007 0.000 3.173 21 K HA 0.429 4.746 4.320 -0.005 0.000 0.255 21 K C -0.082 176.524 176.600 0.010 0.000 1.235 21 K CA 0.259 56.527 56.287 -0.032 0.000 1.250 21 K CB -0.035 32.441 32.500 -0.040 0.000 1.382 21 K HN 0.653 nan 8.250 nan 0.000 0.421 22 c N -0.546 118.089 118.600 0.059 0.000 2.481 22 c HA 0.482 5.049 4.570 -0.005 0.000 0.324 22 c C 1.012 175.187 174.090 0.142 0.000 1.170 22 c CA -0.674 55.722 56.329 0.111 0.000 1.361 22 c CB 0.477 43.087 42.510 0.168 0.000 1.977 22 c HN 0.730 nan 8.230 nan 0.000 0.459 23 G N 4.160 113.051 108.800 0.153 0.000 3.090 23 G HA2 0.285 4.242 3.960 -0.005 0.000 0.259 23 G HA3 0.285 4.242 3.960 -0.005 0.000 0.259 23 G C 0.765 175.847 174.900 0.304 0.000 0.797 23 G CA 0.473 45.693 45.100 0.200 0.000 2.032 23 G HN 1.300 nan 8.290 nan 0.000 0.614 24 S N -1.127 114.696 115.700 0.204 0.000 2.588 24 S HA -0.005 4.462 4.470 -0.005 0.000 0.245 24 S C 1.887 176.393 174.600 -0.156 0.000 1.021 24 S CA 0.072 58.250 58.200 -0.038 0.000 1.006 24 S CB -0.755 62.485 63.200 0.066 0.000 0.830 24 S HN 0.711 nan 8.310 nan 0.000 0.468 25 C N 0.360 119.706 119.300 0.077 0.000 2.419 25 C HA 0.055 4.513 4.460 -0.005 0.000 0.283 25 C C 2.566 177.597 174.990 0.069 0.000 1.373 25 C CA 0.058 59.133 59.018 0.096 0.000 1.781 25 C CB -1.984 25.894 27.740 0.230 0.000 1.886 25 C HN 0.897 nan 8.230 nan 0.000 0.520 26 W N 2.108 123.482 121.300 0.123 0.000 2.392 26 W HA 0.103 4.762 4.660 -0.002 0.000 0.279 26 W C 2.033 178.588 176.519 0.059 0.000 1.225 26 W CA 1.155 58.562 57.345 0.103 0.000 1.233 26 W CB -1.254 28.190 29.460 -0.027 0.000 1.122 26 W HN 0.457 nan 8.180 nan 0.000 0.561 27 A N 0.619 122.882 122.820 -0.929 0.000 1.903 27 A HA 0.037 4.354 4.320 -0.005 0.000 0.213 27 A C 1.842 179.125 177.584 -0.503 0.000 1.185 27 A CA 0.860 52.339 52.037 -0.930 0.000 0.628 27 A CB -1.293 16.847 19.000 -1.432 0.000 0.830 27 A HN 0.128 nan 8.150 nan 0.000 0.446 28 F N 1.566 121.251 119.950 -0.442 0.000 2.134 28 F HA -0.200 4.324 4.527 -0.005 0.000 0.299 28 F C 3.038 178.694 175.800 -0.241 0.000 1.097 28 F CA 1.868 59.677 58.000 -0.319 0.000 1.264 28 F CB -0.315 38.507 39.000 -0.297 0.000 1.001 28 F HN 0.359 nan 8.300 nan 0.000 0.479 29 S N -1.342 114.337 115.700 -0.035 0.000 2.355 29 S HA -0.182 4.285 4.470 -0.005 0.000 0.222 29 S C 2.052 176.548 174.600 -0.174 0.000 1.031 29 S CA 1.733 59.868 58.200 -0.109 0.000 0.993 29 S CB -1.155 61.974 63.200 -0.119 0.000 0.859 29 S HN 0.316 nan 8.310 nan 0.000 0.453 30 T N 2.212 116.632 114.554 -0.224 0.000 2.708 30 T HA -0.021 4.327 4.350 -0.005 0.000 0.266 30 T C 1.899 176.501 174.700 -0.164 0.000 1.037 30 T CA 1.519 63.419 62.100 -0.334 0.000 1.146 30 T CB -0.613 67.966 68.868 -0.482 0.000 0.865 30 T HN 0.274 nan 8.240 nan 0.000 0.435 31 V N 1.140 120.945 119.914 -0.181 0.000 2.407 31 V HA -0.161 3.957 4.120 -0.005 0.000 0.248 31 V C 2.669 178.709 176.094 -0.090 0.000 1.055 31 V CA 1.855 64.070 62.300 -0.143 0.000 1.049 31 V CB -0.771 30.899 31.823 -0.254 0.000 0.662 31 V HN 0.481 nan 8.190 nan 0.000 0.455 32 S N 0.509 116.154 115.700 -0.091 0.000 2.359 32 S HA -0.241 4.226 4.470 -0.005 0.000 0.224 32 S C 2.269 176.853 174.600 -0.028 0.000 1.035 32 S CA 2.455 60.626 58.200 -0.048 0.000 1.018 32 S CB -0.464 62.715 63.200 -0.035 0.000 0.876 32 S HN 0.861 nan 8.310 nan 0.000 0.448 33 T N -0.716 113.830 114.554 -0.013 0.000 2.915 33 T HA 0.013 4.361 4.350 -0.005 0.000 0.269 33 T C 1.697 176.408 174.700 0.018 0.000 1.071 33 T CA 1.273 63.378 62.100 0.009 0.000 1.132 33 T CB -0.583 68.336 68.868 0.085 0.000 0.878 33 T HN 0.224 nan 8.240 nan 0.000 0.479 34 V N 1.680 121.623 119.914 0.047 0.000 2.488 34 V HA -0.069 4.048 4.120 -0.005 0.000 0.246 34 V C 2.700 178.791 176.094 -0.006 0.000 1.046 34 V CA 1.614 63.938 62.300 0.039 0.000 1.053 34 V CB -0.607 31.255 31.823 0.064 0.000 0.679 34 V HN 0.543 nan 8.190 nan 0.000 0.458 35 E N 0.314 120.504 120.200 -0.017 0.000 2.077 35 E HA -0.175 4.172 4.350 -0.005 0.000 0.193 35 E C 2.417 178.998 176.600 -0.032 0.000 0.989 35 E CA 1.640 58.028 56.400 -0.020 0.000 0.800 35 E CB -0.221 29.468 29.700 -0.018 0.000 0.746 35 E HN 0.492 nan 8.360 nan 0.000 0.452 36 S N 0.853 116.521 115.700 -0.054 0.000 2.355 36 S HA -0.139 4.328 4.470 -0.005 0.000 0.222 36 S C 2.025 176.531 174.600 -0.156 0.000 1.031 36 S CA 0.716 58.851 58.200 -0.109 0.000 0.993 36 S CB -0.166 62.935 63.200 -0.165 0.000 0.859 36 S HN 0.156 nan 8.310 nan 0.000 0.453 37 I N 2.922 123.409 120.570 -0.138 0.000 2.361 37 I HA -0.132 4.035 4.170 -0.005 0.000 0.251 37 I C 1.977 178.045 176.117 -0.082 0.000 1.133 37 I CA 1.091 62.310 61.300 -0.135 0.000 1.413 37 I CB -0.489 37.458 38.000 -0.088 0.000 1.073 37 I HN 0.282 nan 8.210 nan 0.000 0.424 38 N N -0.137 118.532 118.700 -0.051 0.000 2.142 38 N HA -0.243 4.494 4.740 -0.005 0.000 0.186 38 N C 1.920 177.415 175.510 -0.024 0.000 1.023 38 N CA 1.138 54.171 53.050 -0.028 0.000 0.852 38 N CB -0.141 38.337 38.487 -0.015 0.000 0.998 38 N HN 0.464 nan 8.380 nan 0.000 0.424 39 Q N 1.192 120.975 119.800 -0.027 0.000 2.119 39 Q HA -0.049 4.288 4.340 -0.005 0.000 0.201 39 Q C 2.195 178.192 176.000 -0.004 0.000 0.972 39 Q CA 0.801 56.600 55.803 -0.006 0.000 0.847 39 Q CB -0.165 28.578 28.738 0.008 0.000 0.903 39 Q HN 0.515 nan 8.270 nan 0.000 0.433 40 I N 0.445 120.987 120.570 -0.046 0.000 2.286 40 I HA -0.264 3.903 4.170 -0.005 0.000 0.248 40 I C 2.423 178.533 176.117 -0.012 0.000 1.115 40 I CA 0.945 62.222 61.300 -0.038 0.000 1.392 40 I CB -0.146 37.753 38.000 -0.169 0.000 1.065 40 I HN 0.075 nan 8.210 nan 0.000 0.418 41 R N 0.076 120.561 120.500 -0.025 0.000 2.112 41 R HA 0.001 4.339 4.340 -0.005 0.000 0.216 41 R C 2.187 178.487 176.300 -0.000 0.000 1.080 41 R CA 1.808 57.901 56.100 -0.012 0.000 0.996 41 R CB -0.586 29.703 30.300 -0.019 0.000 0.902 41 R HN 0.448 nan 8.270 nan 0.000 0.449 42 T N -4.454 110.101 114.554 0.001 0.000 2.971 42 T HA 0.219 4.566 4.350 -0.005 0.000 0.252 42 T C 1.325 176.033 174.700 0.013 0.000 1.022 42 T CA 0.746 62.850 62.100 0.006 0.000 0.980 42 T CB 0.841 69.711 68.868 0.004 0.000 1.044 42 T HN 0.321 nan 8.240 nan 0.000 0.501 43 G N 1.955 110.765 108.800 0.017 0.000 2.176 43 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.253 43 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.253 43 G C -0.223 174.691 174.900 0.024 0.000 0.979 43 G CA -0.109 45.006 45.100 0.025 0.000 0.641 43 G HN 0.628 nan 8.290 nan 0.000 0.530 44 N N 0.279 118.990 118.700 0.018 0.000 2.424 44 N HA 0.497 5.235 4.740 -0.005 0.000 0.271 44 N C -0.724 174.796 175.510 0.017 0.000 0.985 44 N CA -0.434 52.627 53.050 0.018 0.000 0.921 44 N CB 2.107 40.602 38.487 0.014 0.000 1.149 44 N HN 0.238 nan 8.380 nan 0.000 0.492 45 L N 4.133 125.370 121.223 0.023 0.000 2.260 45 L HA 0.532 4.869 4.340 -0.005 0.000 0.289 45 L C -0.772 176.111 176.870 0.021 0.000 1.057 45 L CA -0.119 54.736 54.840 0.025 0.000 0.811 45 L CB 0.083 42.163 42.059 0.035 0.000 1.184 45 L HN 0.432 nan 8.230 nan 0.000 0.429 46 I N 3.301 123.880 120.570 0.015 0.000 2.582 46 I HA 0.309 4.476 4.170 -0.005 0.000 0.292 46 I C -0.247 175.875 176.117 0.007 0.000 1.066 46 I CA -0.686 60.622 61.300 0.013 0.000 1.053 46 I CB 2.183 40.189 38.000 0.011 0.000 1.241 46 I HN 0.504 nan 8.210 nan 0.000 0.421 47 S N 6.244 121.949 115.700 0.009 0.000 2.489 47 S HA 0.625 5.092 4.470 -0.005 0.000 0.277 47 S C -0.445 174.145 174.600 -0.016 0.000 1.230 47 S CA -0.463 57.735 58.200 -0.002 0.000 1.053 47 S CB 0.195 63.401 63.200 0.009 0.000 0.955 47 S HN 0.399 nan 8.310 nan 0.000 0.488 48 L N 3.103 124.298 121.223 -0.046 0.000 2.365 48 L HA 0.549 4.886 4.340 -0.005 0.000 0.267 48 L C 0.594 177.396 176.870 -0.115 0.000 1.033 48 L CA -0.889 53.915 54.840 -0.060 0.000 0.802 48 L CB 1.417 43.441 42.059 -0.059 0.000 1.267 48 L HN 0.544 nan 8.230 nan 0.000 0.457 49 S N -0.423 115.210 115.700 -0.112 0.000 2.439 49 S HA 0.146 4.613 4.470 -0.005 0.000 0.282 49 S C 0.485 174.898 174.600 -0.311 0.000 1.170 49 S CA -0.482 57.610 58.200 -0.180 0.000 1.054 49 S CB 0.672 63.791 63.200 -0.135 0.000 0.956 49 S HN 0.598 nan 8.310 nan 0.000 0.490 50 E N 3.134 123.061 120.200 -0.455 0.000 2.122 50 E HA -0.029 4.318 4.350 -0.005 0.000 0.190 50 E C 1.850 178.200 176.600 -0.416 0.000 0.977 50 E CA 0.508 56.529 56.400 -0.631 0.000 0.820 50 E CB -0.133 28.786 29.700 -1.303 0.000 0.770 50 E HN 0.695 nan 8.360 nan 0.000 0.462 51 Q N 1.011 120.659 119.800 -0.252 0.000 2.135 51 Q HA -0.239 4.098 4.340 -0.005 0.000 0.204 51 Q C 2.074 177.742 176.000 -0.553 0.000 0.981 51 Q CA 1.848 57.526 55.803 -0.209 0.000 0.856 51 Q CB -0.133 28.558 28.738 -0.080 0.000 0.902 51 Q HN 0.394 nan 8.270 nan 0.000 0.425 52 Q N -0.654 118.632 119.800 -0.857 0.000 2.096 52 Q HA -0.172 4.165 4.340 -0.005 0.000 0.204 52 Q C 1.890 177.684 176.000 -0.344 0.000 0.982 52 Q CA 1.586 56.887 55.803 -0.838 0.000 0.850 52 Q CB -0.141 28.304 28.738 -0.487 0.000 0.901 52 Q HN 0.507 nan 8.270 nan 0.000 0.422 53 L N -0.134 120.926 121.223 -0.272 0.000 2.056 53 L HA -0.156 4.181 4.340 -0.005 0.000 0.207 53 L C 2.476 179.314 176.870 -0.055 0.000 1.078 53 L CA 0.824 55.545 54.840 -0.199 0.000 0.749 53 L CB -0.580 41.369 42.059 -0.183 0.000 0.901 53 L HN 0.162 nan 8.230 nan 0.000 0.433 54 V N 0.132 119.990 119.914 -0.094 0.000 2.392 54 V HA -0.299 3.818 4.120 -0.005 0.000 0.249 54 V C 2.051 178.184 176.094 0.065 0.000 1.059 54 V CA 1.989 64.341 62.300 0.085 0.000 1.051 54 V CB -0.506 31.345 31.823 0.047 0.000 0.658 54 V HN 0.454 nan 8.190 nan 0.000 0.455 55 D N -1.044 119.343 120.400 -0.022 0.000 2.162 55 D HA -0.043 4.594 4.640 -0.005 0.000 0.205 55 D C 1.953 178.244 176.300 -0.014 0.000 0.964 55 D CA 1.477 55.489 54.000 0.020 0.000 0.847 55 D CB -0.174 40.689 40.800 0.105 0.000 0.988 55 D HN 0.493 nan 8.370 nan 0.000 0.480 56 c N 0.333 118.870 118.600 -0.105 0.000 2.791 56 c HA 0.176 4.743 4.570 -0.005 0.000 0.288 56 c C 1.169 175.005 174.090 -0.424 0.000 1.271 56 c CA -0.834 55.392 56.329 -0.172 0.000 1.726 56 c CB -0.899 41.578 42.510 -0.054 0.000 2.145 56 c HN 0.149 nan 8.230 nan 0.000 0.572 57 N N 2.313 120.670 118.700 -0.571 0.000 2.671 57 N HA 0.039 4.776 4.740 -0.005 0.000 0.274 57 N C 1.221 176.564 175.510 -0.278 0.000 1.188 57 N CA 0.164 52.874 53.050 -0.566 0.000 1.065 57 N CB 0.071 38.347 38.487 -0.352 0.000 1.415 57 N HN 0.551 nan 8.380 nan 0.000 0.511 58 K N 1.375 121.652 120.400 -0.205 0.000 2.152 58 K HA -0.115 4.202 4.320 -0.005 0.000 0.206 58 K C 1.160 177.623 176.600 -0.227 0.000 1.048 58 K CA 0.759 56.954 56.287 -0.154 0.000 0.933 58 K CB 0.168 32.616 32.500 -0.086 0.000 0.721 58 K HN 0.238 nan 8.250 nan 0.000 0.447 59 K N 0.688 120.909 120.400 -0.298 0.000 2.280 59 K HA 0.019 4.337 4.320 -0.005 0.000 0.202 59 K C 0.484 176.710 176.600 -0.624 0.000 1.047 59 K CA 0.592 56.592 56.287 -0.479 0.000 0.942 59 K CB -0.080 32.020 32.500 -0.666 0.000 0.739 59 K HN 0.241 nan 8.250 nan 0.000 0.457 60 N N 0.109 118.435 118.700 -0.622 0.000 2.491 60 N HA 0.092 4.829 4.740 -0.005 0.000 0.279 60 N C -0.006 174.991 175.510 -0.855 0.000 1.236 60 N CA -0.177 52.298 53.050 -0.958 0.000 0.982 60 N CB 0.662 38.377 38.487 -1.288 0.000 1.194 60 N HN 0.073 nan 8.380 nan 0.000 0.582 61 H N -0.110 118.731 119.070 -0.382 0.000 2.474 61 H HA 0.277 4.829 4.556 -0.006 0.000 0.250 61 H C 1.380 176.717 175.328 0.014 0.000 1.307 61 H CA -0.169 55.788 56.048 -0.152 0.000 1.058 61 H CB -0.309 29.374 29.762 -0.132 0.000 1.693 61 H HN 0.825 nan 8.280 nan 0.000 0.552 62 G N 0.621 109.545 108.800 0.207 0.000 2.698 62 G HA2 -0.424 3.533 3.960 -0.005 0.000 0.337 62 G HA3 -0.424 3.533 3.960 -0.005 0.000 0.337 62 G C 1.417 176.569 174.900 0.421 0.000 1.286 62 G CA 0.812 46.115 45.100 0.337 0.000 1.000 62 G HN 0.552 nan 8.290 nan 0.000 0.547 63 c N 1.167 119.923 118.600 0.260 0.000 2.539 63 c HA 0.267 4.834 4.570 -0.005 0.000 0.271 63 c C 2.361 176.575 174.090 0.208 0.000 1.412 63 c CA 1.123 57.592 56.329 0.233 0.000 1.729 63 c CB -1.152 41.441 42.510 0.137 0.000 1.739 63 c HN 0.579 nan 8.230 nan 0.000 0.570 64 K N 0.568 121.089 120.400 0.201 0.000 2.374 64 K HA 0.375 4.692 4.320 -0.005 0.000 0.196 64 K C 0.933 177.622 176.600 0.147 0.000 1.023 64 K CA 0.498 56.867 56.287 0.137 0.000 1.103 64 K CB 0.375 32.923 32.500 0.080 0.000 0.848 64 K HN 0.492 nan 8.250 nan 0.000 0.528 65 G N -0.321 108.602 108.800 0.206 0.000 2.381 65 G HA2 0.286 4.243 3.960 -0.005 0.000 0.672 65 G HA3 0.286 4.243 3.960 -0.005 0.000 0.672 65 G C -0.676 173.934 174.900 -0.484 0.000 1.324 65 G CA -0.828 44.314 45.100 0.070 0.000 0.975 65 G HN 0.327 nan 8.290 nan 0.000 0.593 66 G N -1.576 106.800 108.800 -0.708 0.000 2.441 66 G HA2 0.912 4.870 3.960 -0.005 0.000 0.294 66 G HA3 0.912 4.870 3.960 -0.005 0.000 0.294 66 G C -0.682 173.847 174.900 -0.618 0.000 1.393 66 G CA 0.848 45.283 45.100 -1.109 0.000 0.796 66 G HN 2.342 nan 8.290 nan 0.000 0.494 67 A N -0.861 121.636 122.820 -0.538 0.000 2.355 67 A HA 0.803 5.120 4.320 -0.005 0.000 0.324 67 A C 0.616 177.963 177.584 -0.396 0.000 1.117 67 A CA -0.733 50.994 52.037 -0.518 0.000 0.785 67 A CB 0.757 19.418 19.000 -0.565 0.000 1.254 67 A HN 0.741 nan 8.150 nan 0.000 0.453 68 F N 1.315 121.049 119.950 -0.360 0.000 2.065 68 F HA -0.222 4.302 4.527 -0.004 0.000 0.298 68 F C 2.349 177.753 175.800 -0.661 0.000 1.112 68 F CA 1.556 59.256 58.000 -0.499 0.000 1.212 68 F CB -0.380 38.315 39.000 -0.509 0.000 0.975 68 F HN 0.381 nan 8.300 nan 0.000 0.476 69 V N -0.533 119.028 119.914 -0.587 0.000 2.282 69 V HA -0.346 3.771 4.120 -0.005 0.000 0.249 69 V C 1.981 177.829 176.094 -0.409 0.000 1.057 69 V CA 1.942 63.824 62.300 -0.696 0.000 1.032 69 V CB -0.915 30.523 31.823 -0.642 0.000 0.645 69 V HN 0.300 nan 8.190 nan 0.000 0.447 70 Y N 0.405 120.579 120.300 -0.211 0.000 2.373 70 Y HA 0.038 4.587 4.550 -0.001 0.000 0.293 70 Y C 2.415 178.282 175.900 -0.056 0.000 1.129 70 Y CA 0.431 58.452 58.100 -0.132 0.000 1.226 70 Y CB -1.280 37.054 38.460 -0.209 0.000 1.000 70 Y HN 0.199 nan 8.280 nan 0.000 0.549 71 A N -0.618 122.225 122.820 0.039 0.000 1.855 71 A HA -0.178 4.139 4.320 -0.005 0.000 0.215 71 A C 1.995 179.640 177.584 0.100 0.000 1.191 71 A CA 1.329 53.439 52.037 0.122 0.000 0.613 71 A CB -1.289 17.777 19.000 0.111 0.000 0.829 71 A HN 0.510 nan 8.150 nan 0.000 0.442 72 Y N -0.863 119.409 120.300 -0.047 0.000 2.181 72 Y HA -0.260 4.287 4.550 -0.005 0.000 0.288 72 Y C 2.866 178.789 175.900 0.037 0.000 1.146 72 Y CA 1.360 59.412 58.100 -0.079 0.000 1.164 72 Y CB -0.084 38.157 38.460 -0.366 0.000 0.982 72 Y HN 0.369 nan 8.280 nan 0.000 0.515 73 Q N -0.148 119.779 119.800 0.211 0.000 2.084 73 Q HA -0.238 4.099 4.340 -0.005 0.000 0.202 73 Q C 1.992 178.107 176.000 0.191 0.000 0.978 73 Q CA 1.822 57.772 55.803 0.245 0.000 0.844 73 Q CB -0.751 28.143 28.738 0.260 0.000 0.898 73 Q HN 0.617 nan 8.270 nan 0.000 0.426 74 Y N 0.200 120.565 120.300 0.108 0.000 2.097 74 Y HA -0.212 4.335 4.550 -0.005 0.000 0.282 74 Y C 1.758 177.706 175.900 0.080 0.000 1.152 74 Y CA 1.921 60.068 58.100 0.080 0.000 1.136 74 Y CB -0.399 38.104 38.460 0.071 0.000 0.975 74 Y HN 0.157 nan 8.280 nan 0.000 0.498 75 I N -0.069 120.451 120.570 -0.083 0.000 2.208 75 I HA -0.361 3.807 4.170 -0.005 0.000 0.245 75 I C 2.362 178.400 176.117 -0.132 0.000 1.097 75 I CA 1.803 63.011 61.300 -0.154 0.000 1.363 75 I CB -0.469 37.573 38.000 0.069 0.000 1.051 75 I HN 0.291 nan 8.210 nan 0.000 0.413 76 I N 0.485 121.044 120.570 -0.018 0.000 2.133 76 I HA -0.281 3.886 4.170 -0.005 0.000 0.238 76 I C 2.187 178.276 176.117 -0.047 0.000 1.074 76 I CA 1.416 62.716 61.300 -0.000 0.000 1.342 76 I CB -0.557 37.486 38.000 0.073 0.000 1.053 76 I HN 0.206 nan 8.210 nan 0.000 0.404 77 D N 0.738 121.110 120.400 -0.047 0.000 2.123 77 D HA -0.229 4.408 4.640 -0.005 0.000 0.196 77 D C 1.840 178.074 176.300 -0.111 0.000 0.992 77 D CA 1.205 55.175 54.000 -0.050 0.000 0.833 77 D CB -0.691 40.104 40.800 -0.007 0.000 0.954 77 D HN 0.356 nan 8.370 nan 0.000 0.455 78 N N 0.287 118.833 118.700 -0.257 0.000 2.453 78 N HA -0.127 4.610 4.740 -0.005 0.000 0.183 78 N C 1.146 176.562 175.510 -0.157 0.000 1.041 78 N CA 1.285 54.169 53.050 -0.277 0.000 0.900 78 N CB 0.316 38.422 38.487 -0.636 0.000 0.961 78 N HN 0.238 nan 8.380 nan 0.000 0.443 79 G N -0.681 108.043 108.800 -0.126 0.000 2.143 79 G HA2 -0.112 3.845 3.960 -0.005 0.000 0.249 79 G HA3 -0.112 3.845 3.960 -0.005 0.000 0.249 79 G C 0.333 175.197 174.900 -0.060 0.000 0.981 79 G CA 0.354 45.413 45.100 -0.069 0.000 0.665 79 G HN 0.882 nan 8.290 nan 0.000 0.528 80 G N -1.393 107.354 108.800 -0.088 0.000 2.359 80 G HA2 0.472 4.430 3.960 -0.005 0.000 0.314 80 G HA3 0.472 4.430 3.960 -0.005 0.000 0.314 80 G C -1.088 173.784 174.900 -0.047 0.000 1.364 80 G CA -0.130 44.940 45.100 -0.050 0.000 0.978 80 G HN 1.365 nan 8.290 nan 0.000 0.615 81 I N -0.068 120.498 120.570 -0.006 0.000 2.785 81 I HA 0.569 4.736 4.170 -0.005 0.000 0.302 81 I C -0.808 175.331 176.117 0.036 0.000 1.069 81 I CA -0.993 60.321 61.300 0.023 0.000 1.045 81 I CB 2.013 40.025 38.000 0.020 0.000 1.236 81 I HN 0.630 nan 8.210 nan 0.000 0.429 82 D N 2.758 123.198 120.400 0.066 0.000 2.423 82 D HA 0.279 4.916 4.640 -0.005 0.000 0.255 82 D C -0.441 175.892 176.300 0.055 0.000 1.174 82 D CA 0.056 54.106 54.000 0.083 0.000 1.008 82 D CB 1.610 42.510 40.800 0.167 0.000 1.101 82 D HN 0.619 nan 8.370 nan 0.000 0.516 83 T N -1.556 113.035 114.554 0.062 0.000 2.874 83 T HA 0.182 4.529 4.350 -0.005 0.000 0.281 83 T C 1.104 175.837 174.700 0.056 0.000 0.994 83 T CA -0.458 61.667 62.100 0.042 0.000 1.015 83 T CB 1.353 70.245 68.868 0.040 0.000 1.028 83 T HN 0.320 nan 8.240 nan 0.000 0.523 84 E N 1.048 121.266 120.200 0.029 0.000 2.110 84 E HA -0.066 4.281 4.350 -0.005 0.000 0.193 84 E C 2.257 178.904 176.600 0.078 0.000 0.988 84 E CA 1.690 58.113 56.400 0.038 0.000 0.804 84 E CB -0.861 28.849 29.700 0.017 0.000 0.745 84 E HN 0.807 nan 8.360 nan 0.000 0.458 85 A N 0.694 123.552 122.820 0.065 0.000 1.902 85 A HA -0.193 4.124 4.320 -0.005 0.000 0.217 85 A C 1.944 179.572 177.584 0.072 0.000 1.181 85 A CA 1.761 53.836 52.037 0.064 0.000 0.623 85 A CB -0.597 18.432 19.000 0.047 0.000 0.818 85 A HN 0.272 nan 8.150 nan 0.000 0.443 86 N N -2.318 116.431 118.700 0.081 0.000 2.354 86 N HA -0.017 4.720 4.740 -0.005 0.000 0.179 86 N C -0.149 175.430 175.510 0.114 0.000 1.021 86 N CA 0.791 53.886 53.050 0.076 0.000 0.887 86 N CB -0.039 38.491 38.487 0.070 0.000 0.974 86 N HN 0.673 nan 8.380 nan 0.000 0.437 87 Y N 1.722 122.035 120.300 0.022 0.000 2.535 87 Y HA 0.238 4.784 4.550 -0.006 0.000 0.351 87 Y C -2.470 173.451 175.900 0.035 0.000 1.050 87 Y CA -2.216 55.899 58.100 0.025 0.000 1.168 87 Y CB 1.356 39.831 38.460 0.025 0.000 1.116 87 Y HN -0.074 nan 8.280 nan 0.000 0.654 88 P HA -0.119 nan 4.420 nan 0.000 0.268 88 P C -0.896 176.544 177.300 0.232 0.000 1.208 88 P CA 0.291 63.513 63.100 0.202 0.000 0.777 88 P CB 1.131 32.915 31.700 0.140 0.000 0.875 89 Y N 2.718 123.058 120.300 0.067 0.000 2.359 89 Y HA 0.089 4.636 4.550 -0.005 0.000 0.330 89 Y C 1.403 177.353 175.900 0.082 0.000 1.143 89 Y CA 0.397 58.532 58.100 0.060 0.000 1.318 89 Y CB 0.775 39.289 38.460 0.091 0.000 1.234 89 Y HN 0.261 nan 8.280 nan 0.000 0.522 90 K N 4.213 124.313 120.400 -0.500 0.000 2.412 90 K HA 0.330 4.647 4.320 -0.005 0.000 0.202 90 K C 0.704 176.984 176.600 -0.534 0.000 1.102 90 K CA 0.497 56.567 56.287 -0.361 0.000 1.027 90 K CB 0.562 32.962 32.500 -0.167 0.000 0.931 90 K HN 0.775 nan 8.250 nan 0.000 0.557 91 A N 1.214 123.342 122.820 -1.153 0.000 2.887 91 A HA -0.157 4.161 4.320 -0.005 0.000 0.257 91 A C 0.093 177.530 177.584 -0.244 0.000 1.372 91 A CA 1.061 52.707 52.037 -0.652 0.000 0.879 91 A CB -1.933 16.921 19.000 -0.244 0.000 1.082 91 A HN 0.186 nan 8.150 nan 0.000 0.703 92 V N -0.760 119.019 119.914 -0.224 0.000 2.969 92 V HA 0.559 4.676 4.120 -0.005 0.000 0.304 92 V C -0.203 175.863 176.094 -0.047 0.000 1.192 92 V CA 0.124 62.374 62.300 -0.084 0.000 0.962 92 V CB 1.857 33.641 31.823 -0.066 0.000 1.045 92 V HN 0.813 nan 8.190 nan 0.000 0.428 93 Q N 2.880 122.685 119.800 0.007 0.000 2.314 93 Q HA 0.623 4.960 4.340 -0.005 0.000 0.258 93 Q C -0.008 176.008 176.000 0.027 0.000 0.954 93 Q CA 0.601 56.424 55.803 0.032 0.000 0.890 93 Q CB 1.387 30.160 28.738 0.058 0.000 1.210 93 Q HN 1.084 nan 8.270 nan 0.000 0.410 94 G N 3.364 112.191 108.800 0.045 0.000 2.949 94 G HA2 0.529 4.486 3.960 -0.005 0.000 0.285 94 G HA3 0.529 4.486 3.960 -0.005 0.000 0.285 94 G C -2.856 172.081 174.900 0.063 0.000 1.395 94 G CA -1.384 43.743 45.100 0.047 0.000 0.901 94 G HN 0.506 nan 8.290 nan 0.000 0.519 95 P HA 0.171 nan 4.420 nan 0.000 0.265 95 P C 0.241 177.594 177.300 0.089 0.000 1.193 95 P CA -0.217 62.914 63.100 0.051 0.000 0.765 95 P CB 0.561 32.279 31.700 0.029 0.000 0.823 96 c N 6.206 124.862 118.600 0.093 0.000 2.657 96 c HA 0.153 4.720 4.570 -0.005 0.000 0.404 96 c C 0.773 174.937 174.090 0.123 0.000 1.369 96 c CA -0.209 56.208 56.329 0.146 0.000 1.665 96 c CB -1.452 41.123 42.510 0.110 0.000 2.453 96 c HN 0.526 nan 8.230 nan 0.000 0.599 97 R N 4.074 124.661 120.500 0.144 0.000 2.549 97 R HA 0.614 4.951 4.340 -0.005 0.000 0.267 97 R C 0.253 176.580 176.300 0.045 0.000 1.045 97 R CA -0.323 55.760 56.100 -0.028 0.000 1.115 97 R CB 0.895 30.975 30.300 -0.366 0.000 1.121 97 R HN 0.867 nan 8.270 nan 0.000 0.543 98 A N 0.961 123.779 122.820 -0.004 0.000 2.401 98 A HA 0.567 4.884 4.320 -0.005 0.000 0.259 98 A C -0.495 177.109 177.584 0.032 0.000 1.103 98 A CA -0.090 51.967 52.037 0.033 0.000 0.789 98 A CB 0.523 19.529 19.000 0.010 0.000 1.035 98 A HN 0.722 nan 8.150 nan 0.000 0.491 99 A N 2.583 125.459 122.820 0.094 0.000 2.515 99 A HA 0.683 5.001 4.320 -0.005 0.000 0.296 99 A C -0.299 177.335 177.584 0.084 0.000 1.094 99 A CA -0.838 51.269 52.037 0.117 0.000 0.718 99 A CB 0.994 20.154 19.000 0.268 0.000 1.307 99 A HN 0.788 nan 8.150 nan 0.000 0.408 100 K N 0.778 121.221 120.400 0.072 0.000 2.237 100 K HA 0.288 4.606 4.320 -0.005 0.000 0.270 100 K C -0.646 175.983 176.600 0.048 0.000 1.015 100 K CA -0.077 56.239 56.287 0.048 0.000 0.949 100 K CB 0.822 33.346 32.500 0.039 0.000 0.976 100 K HN 0.518 nan 8.250 nan 0.000 0.472 101 K N 2.361 122.778 120.400 0.029 0.000 2.291 101 K HA 0.101 4.419 4.320 -0.005 0.000 0.242 101 K C 0.606 177.214 176.600 0.014 0.000 1.098 101 K CA -0.265 56.032 56.287 0.017 0.000 1.036 101 K CB 0.633 33.135 32.500 0.003 0.000 1.655 101 K HN 0.297 nan 8.250 nan 0.000 0.432 102 V N 0.886 120.812 119.914 0.020 0.000 2.283 102 V HA -0.078 4.039 4.120 -0.005 0.000 0.243 102 V C 0.907 177.007 176.094 0.010 0.000 1.039 102 V CA 0.923 63.233 62.300 0.017 0.000 1.016 102 V CB 0.138 31.974 31.823 0.022 0.000 0.650 102 V HN 0.302 nan 8.190 nan 0.000 0.449 103 V N 0.724 120.642 119.914 0.008 0.000 2.628 103 V HA 0.554 4.671 4.120 -0.005 0.000 0.306 103 V C -0.390 175.705 176.094 0.001 0.000 1.045 103 V CA -0.743 61.559 62.300 0.004 0.000 0.905 103 V CB 1.863 33.689 31.823 0.004 0.000 0.997 103 V HN 0.430 nan 8.190 nan 0.000 0.436 104 R N 4.123 124.623 120.500 0.000 0.000 2.795 104 R HA 0.815 5.153 4.340 -0.005 0.000 0.275 104 R C -1.107 175.195 176.300 0.003 0.000 0.981 104 R CA -0.794 55.305 56.100 -0.002 0.000 0.917 104 R CB 2.515 32.811 30.300 -0.007 0.000 1.202 104 R HN 0.784 nan 8.270 nan 0.000 0.469 105 I N -2.406 118.169 120.570 0.008 0.000 3.002 105 I HA 0.502 4.669 4.170 -0.005 0.000 0.310 105 I C -0.448 175.671 176.117 0.003 0.000 1.087 105 I CA -0.932 60.372 61.300 0.007 0.000 1.017 105 I CB 2.389 40.400 38.000 0.019 0.000 1.226 105 I HN 0.423 nan 8.210 nan 0.000 0.443 106 D N 1.702 122.098 120.400 -0.006 0.000 2.338 106 D HA 0.317 4.954 4.640 -0.005 0.000 0.208 106 D C 0.731 177.017 176.300 -0.023 0.000 0.997 106 D CA 0.851 54.843 54.000 -0.014 0.000 0.880 106 D CB 1.222 42.011 40.800 -0.019 0.000 0.980 106 D HN 0.874 nan 8.370 nan 0.000 0.509 107 G N -0.489 108.292 108.800 -0.031 0.000 2.435 107 G HA2 0.434 4.391 3.960 -0.005 0.000 0.296 107 G HA3 0.434 4.391 3.960 -0.005 0.000 0.296 107 G C -2.073 172.784 174.900 -0.073 0.000 1.240 107 G CA -0.612 44.446 45.100 -0.071 0.000 0.872 107 G HN 0.102 nan 8.290 nan 0.000 0.480 108 Y N -1.340 118.832 120.300 -0.213 0.000 2.592 108 Y HA 0.850 5.397 4.550 -0.005 0.000 0.334 108 Y C -1.112 174.619 175.900 -0.280 0.000 1.136 108 Y CA -1.444 56.436 58.100 -0.366 0.000 1.042 108 Y CB 1.410 39.527 38.460 -0.572 0.000 1.325 108 Y HN 0.560 nan 8.280 nan 0.000 0.457 109 K N 1.441 121.649 120.400 -0.320 0.000 2.422 109 K HA 0.677 4.994 4.320 -0.005 0.000 0.251 109 K C -0.621 175.771 176.600 -0.346 0.000 0.933 109 K CA -1.043 55.008 56.287 -0.393 0.000 0.798 109 K CB 2.660 34.819 32.500 -0.568 0.000 1.238 109 K HN 1.060 nan 8.250 nan 0.000 0.428 110 G N 0.927 109.618 108.800 -0.182 0.000 2.400 110 G HA2 0.455 4.412 3.960 -0.005 0.000 0.301 110 G HA3 0.455 4.412 3.960 -0.005 0.000 0.301 110 G C -0.558 174.182 174.900 -0.267 0.000 1.154 110 G CA -0.432 44.416 45.100 -0.419 0.000 0.852 110 G HN 0.266 nan 8.290 nan 0.000 0.511 111 V N 2.762 122.549 119.914 -0.211 0.000 2.617 111 V HA 0.278 4.395 4.120 -0.005 0.000 0.298 111 V C -1.823 174.264 176.094 -0.011 0.000 1.048 111 V CA -1.427 60.857 62.300 -0.027 0.000 0.964 111 V CB 1.785 33.636 31.823 0.047 0.000 1.004 111 V HN 0.576 nan 8.190 nan 0.000 0.466 112 P HA 0.057 nan 4.420 nan 0.000 0.262 112 P C -0.304 177.052 177.300 0.092 0.000 1.182 112 P CA 0.298 63.386 63.100 -0.020 0.000 0.761 112 P CB 0.029 31.725 31.700 -0.007 0.000 0.795 113 H N 1.357 120.402 119.070 -0.041 0.000 2.815 113 H HA 0.040 4.593 4.556 -0.005 0.000 0.350 113 H C 0.501 175.828 175.328 -0.002 0.000 1.080 113 H CA -0.706 55.326 56.048 -0.027 0.000 1.433 113 H CB 0.111 29.860 29.762 -0.022 0.000 1.432 113 H HN 0.531 nan 8.280 nan 0.000 0.592 114 c N 3.033 121.706 118.600 0.122 0.000 3.899 114 c HA -0.186 4.382 4.570 -0.005 0.000 0.297 114 c C 0.540 174.681 174.090 0.084 0.000 1.371 114 c CA 0.409 56.790 56.329 0.086 0.000 2.088 114 c CB -2.404 40.153 42.510 0.079 0.000 1.346 114 c HN 0.802 nan 8.230 nan 0.000 0.658 115 N N -0.015 118.737 118.700 0.086 0.000 2.675 115 N HA 0.156 4.893 4.740 -0.005 0.000 0.254 115 N C 0.797 176.371 175.510 0.107 0.000 1.224 115 N CA -0.399 52.700 53.050 0.081 0.000 0.777 115 N CB 0.798 39.323 38.487 0.062 0.000 1.256 115 N HN 0.597 nan 8.380 nan 0.000 0.531 116 E N 0.474 120.764 120.200 0.150 0.000 2.265 116 E HA -0.177 4.170 4.350 -0.005 0.000 0.196 116 E C 1.223 177.952 176.600 0.216 0.000 0.996 116 E CA 0.618 57.178 56.400 0.267 0.000 0.832 116 E CB 0.297 30.212 29.700 0.357 0.000 0.756 116 E HN 0.518 nan 8.360 nan 0.000 0.491 117 N N 1.622 120.385 118.700 0.106 0.000 2.142 117 N HA -0.134 4.604 4.740 -0.005 0.000 0.186 117 N C 1.678 177.226 175.510 0.063 0.000 1.023 117 N CA 1.681 54.763 53.050 0.053 0.000 0.852 117 N CB -0.134 38.368 38.487 0.026 0.000 0.998 117 N HN 0.088 nan 8.380 nan 0.000 0.424 118 A N 0.569 123.432 122.820 0.071 0.000 1.929 118 A HA 0.027 4.344 4.320 -0.005 0.000 0.216 118 A C 2.214 179.848 177.584 0.082 0.000 1.176 118 A CA 0.973 53.050 52.037 0.066 0.000 0.628 118 A CB -0.722 18.312 19.000 0.058 0.000 0.816 118 A HN 0.351 nan 8.150 nan 0.000 0.444 119 L N 0.182 121.462 121.223 0.094 0.000 2.046 119 L HA -0.107 4.231 4.340 -0.005 0.000 0.208 119 L C 2.250 179.196 176.870 0.127 0.000 1.077 119 L CA 2.536 57.408 54.840 0.053 0.000 0.747 119 L CB -0.557 41.470 42.059 -0.054 0.000 0.896 119 L HN 0.458 nan 8.230 nan 0.000 0.432 120 K N -0.285 120.261 120.400 0.244 0.000 2.063 120 K HA -0.275 4.042 4.320 -0.005 0.000 0.208 120 K C 2.327 179.006 176.600 0.132 0.000 1.048 120 K CA 1.859 58.237 56.287 0.152 0.000 0.928 120 K CB -0.180 32.235 32.500 -0.142 0.000 0.713 120 K HN 0.338 nan 8.250 nan 0.000 0.442 121 K N 0.044 120.498 120.400 0.090 0.000 2.057 121 K HA -0.146 4.171 4.320 -0.005 0.000 0.207 121 K C 1.957 178.603 176.600 0.075 0.000 1.049 121 K CA 1.304 57.641 56.287 0.084 0.000 0.931 121 K CB -0.178 32.354 32.500 0.053 0.000 0.714 121 K HN 0.243 nan 8.250 nan 0.000 0.440 122 A N 0.559 123.407 122.820 0.047 0.000 1.873 122 A HA -0.091 4.227 4.320 -0.005 0.000 0.215 122 A C 2.214 179.784 177.584 -0.022 0.000 1.186 122 A CA 1.530 53.518 52.037 -0.081 0.000 0.616 122 A CB -0.621 18.362 19.000 -0.028 0.000 0.823 122 A HN 0.170 nan 8.150 nan 0.000 0.442 123 V N 0.030 120.034 119.914 0.150 0.000 2.490 123 V HA -0.245 3.873 4.120 -0.005 0.000 0.250 123 V C 2.960 179.338 176.094 0.473 0.000 1.061 123 V CA 1.754 64.238 62.300 0.308 0.000 1.064 123 V CB -1.147 30.961 31.823 0.475 0.000 0.670 123 V HN 0.608 nan 8.190 nan 0.000 0.461 124 A N -0.801 122.279 122.820 0.433 0.000 2.070 124 A HA -0.160 4.157 4.320 -0.005 0.000 0.220 124 A C 2.441 180.254 177.584 0.382 0.000 1.159 124 A CA 2.095 54.357 52.037 0.374 0.000 0.656 124 A CB -0.356 18.821 19.000 0.294 0.000 0.800 124 A HN 0.517 nan 8.150 nan 0.000 0.453 125 S N -1.168 114.676 115.700 0.238 0.000 2.441 125 S HA 0.077 4.544 4.470 -0.005 0.000 0.224 125 S C 0.642 175.242 174.600 -0.001 0.000 1.043 125 S CA 0.769 59.047 58.200 0.130 0.000 0.948 125 S CB 0.083 63.234 63.200 -0.082 0.000 0.810 125 S HN 0.851 nan 8.310 nan 0.000 0.504 126 Q N -0.370 119.334 119.800 -0.160 0.000 2.721 126 Q HA 0.326 4.663 4.340 -0.005 0.000 0.282 126 Q C -3.698 172.069 176.000 -0.389 0.000 0.932 126 Q CA -1.925 53.519 55.803 -0.598 0.000 0.816 126 Q CB 0.362 28.802 28.738 -0.497 0.000 1.506 126 Q HN -0.120 nan 8.270 nan 0.000 0.399 127 P HA 0.177 nan 4.420 nan 0.000 0.266 127 P C -0.830 176.431 177.300 -0.065 0.000 1.195 127 P CA 0.552 63.559 63.100 -0.154 0.000 0.768 127 P CB 0.613 32.227 31.700 -0.144 0.000 0.838 128 S N 1.049 116.749 115.700 -0.000 0.000 2.542 128 S HA 0.418 4.885 4.470 -0.005 0.000 0.293 128 S C -0.585 173.991 174.600 -0.041 0.000 1.089 128 S CA -0.767 57.456 58.200 0.037 0.000 0.961 128 S CB 1.628 64.876 63.200 0.079 0.000 1.062 128 S HN 0.220 nan 8.310 nan 0.000 0.483 129 V N 3.119 122.980 119.914 -0.088 0.000 2.686 129 V HA 0.760 4.877 4.120 -0.005 0.000 0.295 129 V C -0.522 175.403 176.094 -0.281 0.000 1.057 129 V CA -0.046 62.064 62.300 -0.317 0.000 1.012 129 V CB 1.327 32.710 31.823 -0.734 0.000 1.006 129 V HN 0.784 nan 8.190 nan 0.000 0.477 130 V N 3.153 122.928 119.914 -0.232 0.000 3.147 130 V HA 0.995 5.112 4.120 -0.005 0.000 0.306 130 V C -0.452 175.723 176.094 0.134 0.000 1.209 130 V CA -0.589 61.692 62.300 -0.032 0.000 1.023 130 V CB 1.431 33.191 31.823 -0.105 0.000 1.059 130 V HN 1.240 nan 8.190 nan 0.000 0.435 131 A N 3.345 126.292 122.820 0.211 0.000 2.325 131 A HA 1.014 5.331 4.320 -0.005 0.000 0.333 131 A C -0.388 177.201 177.584 0.008 0.000 1.155 131 A CA -0.570 51.553 52.037 0.143 0.000 0.814 131 A CB 1.094 20.151 19.000 0.096 0.000 1.206 131 A HN 1.904 nan 8.150 nan 0.000 0.482 132 I N -1.839 118.705 120.570 -0.043 0.000 3.264 132 I HA 0.589 4.757 4.170 -0.005 0.000 0.315 132 I C -1.314 174.744 176.117 -0.098 0.000 1.154 132 I CA -0.966 60.287 61.300 -0.080 0.000 0.962 132 I CB 2.238 40.154 38.000 -0.141 0.000 1.265 132 I HN 0.433 nan 8.210 nan 0.000 0.463 133 D N 2.429 122.759 120.400 -0.117 0.000 2.396 133 D HA 0.529 5.166 4.640 -0.005 0.000 0.225 133 D C 0.138 176.285 176.300 -0.255 0.000 1.121 133 D CA -0.249 53.686 54.000 -0.108 0.000 0.853 133 D CB 1.756 42.533 40.800 -0.039 0.000 1.043 133 D HN 0.734 nan 8.370 nan 0.000 0.500 134 A N 2.836 125.481 122.820 -0.292 0.000 2.500 134 A HA 0.095 4.412 4.320 -0.005 0.000 0.267 134 A C 1.662 179.183 177.584 -0.104 0.000 1.290 134 A CA 0.117 51.847 52.037 -0.512 0.000 0.928 134 A CB -0.155 18.537 19.000 -0.514 0.000 1.066 134 A HN 0.479 nan 8.150 nan 0.000 0.516 135 S N 0.265 115.943 115.700 -0.035 0.000 2.453 135 S HA -0.034 4.433 4.470 -0.005 0.000 0.231 135 S C 1.260 175.916 174.600 0.094 0.000 1.005 135 S CA 0.588 58.808 58.200 0.033 0.000 0.949 135 S CB -0.754 62.460 63.200 0.022 0.000 0.774 135 S HN 0.892 nan 8.310 nan 0.000 0.510 136 S N 0.900 116.686 115.700 0.143 0.000 2.572 136 S HA 0.373 4.841 4.470 -0.005 0.000 0.279 136 S C 0.657 175.412 174.600 0.258 0.000 1.341 136 S CA -0.642 57.683 58.200 0.210 0.000 1.043 136 S CB 0.971 64.340 63.200 0.281 0.000 0.887 136 S HN 0.148 nan 8.310 nan 0.000 0.516 137 K N 1.517 122.063 120.400 0.242 0.000 2.148 137 K HA -0.019 4.298 4.320 -0.005 0.000 0.204 137 K C 2.299 179.115 176.600 0.361 0.000 1.050 137 K CA 1.407 57.862 56.287 0.279 0.000 0.942 137 K CB -0.458 32.214 32.500 0.288 0.000 0.724 137 K HN 0.683 nan 8.250 nan 0.000 0.446 138 Q N -0.922 119.108 119.800 0.383 0.000 2.124 138 Q HA -0.093 4.245 4.340 -0.005 0.000 0.202 138 Q C 1.805 178.080 176.000 0.458 0.000 0.977 138 Q CA 1.400 57.480 55.803 0.462 0.000 0.850 138 Q CB -0.344 28.718 28.738 0.541 0.000 0.901 138 Q HN 0.336 nan 8.270 nan 0.000 0.429 139 F N 0.921 121.010 119.950 0.230 0.000 2.149 139 F HA -0.103 4.421 4.527 -0.004 0.000 0.294 139 F C 1.912 177.895 175.800 0.305 0.000 1.095 139 F CA 1.236 59.210 58.000 -0.042 0.000 1.276 139 F CB -0.023 38.935 39.000 -0.071 0.000 1.023 139 F HN 0.012 nan 8.300 nan 0.000 0.480 140 Q N -1.027 119.059 119.800 0.477 0.000 2.226 140 Q HA -0.185 4.152 4.340 -0.005 0.000 0.204 140 Q C 0.842 176.952 176.000 0.183 0.000 0.975 140 Q CA 1.265 57.262 55.803 0.323 0.000 0.866 140 Q CB -0.254 28.458 28.738 -0.044 0.000 0.915 140 Q HN 0.538 nan 8.270 nan 0.000 0.440 141 H N -1.465 117.812 119.070 0.345 0.000 2.528 141 H HA 0.062 4.616 4.556 -0.004 0.000 0.282 141 H C -0.595 174.769 175.328 0.061 0.000 1.097 141 H CA -0.462 55.709 56.048 0.204 0.000 1.121 141 H CB -0.156 29.687 29.762 0.135 0.000 1.590 141 H HN 0.200 nan 8.280 nan 0.000 0.553 142 Y N 2.531 122.789 120.300 -0.070 0.000 2.712 142 Y HA -0.055 4.492 4.550 -0.005 0.000 0.333 142 Y C 0.826 176.412 175.900 -0.523 0.000 1.225 142 Y CA 0.716 58.613 58.100 -0.338 0.000 1.499 142 Y CB 0.699 38.760 38.460 -0.664 0.000 1.288 142 Y HN -0.061 nan 8.280 nan 0.000 0.575 143 K N 2.623 122.354 120.400 -1.114 0.000 2.485 143 K HA 0.204 4.521 4.320 -0.005 0.000 0.200 143 K C -0.450 175.494 176.600 -1.092 0.000 1.352 143 K CA 0.698 56.431 56.287 -0.924 0.000 0.953 143 K CB 0.597 32.835 32.500 -0.437 0.000 1.387 143 K HN 0.667 nan 8.250 nan 0.000 0.512 144 S N -0.829 114.225 115.700 -1.077 0.000 2.611 144 S HA 0.676 5.143 4.470 -0.005 0.000 0.268 144 S C -0.169 174.252 174.600 -0.298 0.000 1.156 144 S CA -0.241 57.578 58.200 -0.636 0.000 0.817 144 S CB 1.809 64.807 63.200 -0.336 0.000 1.122 144 S HN 0.470 nan 8.310 nan 0.000 0.466 145 G N 0.259 109.001 108.800 -0.097 0.000 2.685 145 G HA2 -0.003 3.955 3.960 -0.005 0.000 0.387 145 G HA3 -0.003 3.955 3.960 -0.005 0.000 0.387 145 G C -0.933 174.020 174.900 0.088 0.000 1.324 145 G CA -0.500 44.594 45.100 -0.010 0.000 0.878 145 G HN 1.308 nan 8.290 nan 0.000 0.527 146 I N 0.829 121.410 120.570 0.018 0.000 2.291 146 I HA 0.311 4.478 4.170 -0.005 0.000 0.292 146 I C 0.533 176.733 176.117 0.138 0.000 1.064 146 I CA -0.383 60.918 61.300 0.001 0.000 1.269 146 I CB 0.603 38.579 38.000 -0.041 0.000 1.418 146 I HN 0.448 nan 8.210 nan 0.000 0.485 147 F N 6.606 126.565 119.950 0.015 0.000 2.538 147 F HA 0.076 4.601 4.527 -0.005 0.000 0.371 147 F C 1.181 177.023 175.800 0.070 0.000 1.087 147 F CA -0.016 58.005 58.000 0.035 0.000 1.250 147 F CB 0.826 39.741 39.000 -0.142 0.000 1.110 147 F HN 0.508 nan 8.300 nan 0.000 0.570 148 S N 3.578 118.932 115.700 -0.578 0.000 2.941 148 S HA 0.608 5.076 4.470 -0.005 0.000 0.251 148 S C 0.296 174.560 174.600 -0.561 0.000 1.029 148 S CA -0.109 57.857 58.200 -0.391 0.000 1.062 148 S CB -0.407 62.693 63.200 -0.166 0.000 0.977 148 S HN 1.625 nan 8.310 nan 0.000 0.552 149 G N 2.281 110.310 108.800 -1.285 0.000 2.549 149 G HA2 0.018 3.975 3.960 -0.005 0.000 0.404 149 G HA3 0.018 3.975 3.960 -0.005 0.000 0.404 149 G C -3.223 171.444 174.900 -0.389 0.000 1.292 149 G CA -0.543 44.161 45.100 -0.661 0.000 0.935 149 G HN 0.413 nan 8.290 nan 0.000 0.512 150 P HA 0.620 nan 4.420 nan 0.000 0.276 150 P C 0.096 177.516 177.300 0.199 0.000 1.252 150 P CA 0.496 63.630 63.100 0.056 0.000 0.802 150 P CB 1.216 32.959 31.700 0.072 0.000 1.035 151 c N -2.080 116.616 118.600 0.159 0.000 3.249 151 c HA 0.734 5.302 4.570 -0.005 0.000 0.358 151 c C 0.371 174.525 174.090 0.106 0.000 1.187 151 c CA -0.503 55.933 56.329 0.178 0.000 1.170 151 c CB 1.136 43.809 42.510 0.271 0.000 1.478 151 c HN 0.736 nan 8.230 nan 0.000 0.508 152 G N 0.592 109.438 108.800 0.076 0.000 2.543 152 G HA2 0.643 4.601 3.960 -0.005 0.000 0.267 152 G HA3 0.643 4.601 3.960 -0.005 0.000 0.267 152 G C 0.599 175.523 174.900 0.040 0.000 1.406 152 G CA 0.326 45.457 45.100 0.052 0.000 1.048 152 G HN 1.788 nan 8.290 nan 0.000 0.548 153 T N -2.441 112.129 114.554 0.027 0.000 3.182 153 T HA 0.341 4.688 4.350 -0.005 0.000 0.277 153 T C 0.354 175.055 174.700 0.002 0.000 1.013 153 T CA -0.308 61.802 62.100 0.017 0.000 0.900 153 T CB -0.000 68.880 68.868 0.021 0.000 1.098 153 T HN 0.238 nan 8.240 nan 0.000 0.543 154 K N 2.324 122.725 120.400 0.001 0.000 2.310 154 K HA 0.347 4.664 4.320 -0.005 0.000 0.290 154 K C -0.247 176.342 176.600 -0.018 0.000 1.077 154 K CA -0.322 55.962 56.287 -0.006 0.000 0.922 154 K CB 0.617 33.117 32.500 -0.001 0.000 1.057 154 K HN 0.419 nan 8.250 nan 0.000 0.479 155 L N 4.179 125.386 121.223 -0.026 0.000 2.418 155 L HA 0.017 4.354 4.340 -0.005 0.000 0.274 155 L C 0.755 177.606 176.870 -0.031 0.000 1.135 155 L CA 0.095 54.914 54.840 -0.035 0.000 0.870 155 L CB -0.077 41.951 42.059 -0.051 0.000 1.154 155 L HN 0.786 nan 8.230 nan 0.000 0.462 156 N N 0.202 118.895 118.700 -0.013 0.000 1.938 156 N HA 0.059 4.796 4.740 -0.005 0.000 0.225 156 N C -0.288 175.279 175.510 0.095 0.000 1.400 156 N CA -0.467 52.592 53.050 0.015 0.000 0.772 156 N CB 0.283 38.775 38.487 0.007 0.000 1.124 156 N HN 0.642 nan 8.380 nan 0.000 0.513 157 H N -0.892 118.143 119.070 -0.057 0.000 2.974 157 H HA 0.600 5.153 4.556 -0.005 0.000 0.366 157 H C -1.370 173.955 175.328 -0.005 0.000 1.155 157 H CA -1.034 54.989 56.048 -0.040 0.000 1.186 157 H CB 2.208 31.903 29.762 -0.112 0.000 1.799 157 H HN 0.202 nan 8.280 nan 0.000 0.541 158 G N 2.916 111.591 108.800 -0.208 0.000 2.416 158 G HA2 0.525 4.482 3.960 -0.005 0.000 0.324 158 G HA3 0.525 4.482 3.960 -0.005 0.000 0.324 158 G C -0.494 174.166 174.900 -0.401 0.000 1.194 158 G CA -0.131 44.941 45.100 -0.047 0.000 0.922 158 G HN 0.546 nan 8.290 nan 0.000 0.467 159 V N -0.389 119.353 119.914 -0.287 0.000 3.105 159 V HA 0.872 4.989 4.120 -0.005 0.000 0.311 159 V C -0.759 175.220 176.094 -0.191 0.000 1.287 159 V CA -1.093 61.024 62.300 -0.305 0.000 1.066 159 V CB 1.562 33.197 31.823 -0.315 0.000 1.105 159 V HN 0.590 nan 8.190 nan 0.000 0.462 160 V N 1.044 120.879 119.914 -0.131 0.000 2.656 160 V HA 0.535 4.652 4.120 -0.005 0.000 0.307 160 V C -0.424 175.677 176.094 0.012 0.000 1.051 160 V CA -0.391 61.864 62.300 -0.074 0.000 0.893 160 V CB 1.719 33.514 31.823 -0.047 0.000 0.999 160 V HN 0.754 nan 8.190 nan 0.000 0.426 161 I N 4.774 125.352 120.570 0.014 0.000 2.312 161 I HA 0.217 4.385 4.170 -0.005 0.000 0.291 161 I C 0.844 177.080 176.117 0.197 0.000 1.031 161 I CA -0.209 61.153 61.300 0.103 0.000 1.293 161 I CB 1.631 39.620 38.000 -0.018 0.000 1.403 161 I HN 0.614 nan 8.210 nan 0.000 0.484 162 V N 2.636 122.726 119.914 0.294 0.000 3.483 162 V HA 0.681 4.798 4.120 -0.005 0.000 0.301 162 V C 0.544 176.897 176.094 0.432 0.000 1.389 162 V CA 0.252 62.768 62.300 0.360 0.000 1.101 162 V CB -0.329 31.701 31.823 0.346 0.000 0.971 162 V HN 0.876 nan 8.190 nan 0.000 0.434 163 G N -0.087 108.959 108.800 0.410 0.000 2.320 163 G HA2 0.538 4.495 3.960 -0.005 0.000 0.296 163 G HA3 0.538 4.495 3.960 -0.005 0.000 0.296 163 G C -1.597 173.588 174.900 0.475 0.000 1.306 163 G CA -0.077 45.200 45.100 0.295 0.000 0.836 163 G HN 1.089 nan 8.290 nan 0.000 0.517 164 Y N -3.436 117.054 120.300 0.317 0.000 2.713 164 Y HA 0.859 5.406 4.550 -0.005 0.000 0.335 164 Y C -1.872 174.075 175.900 0.078 0.000 1.222 164 Y CA -2.300 55.953 58.100 0.256 0.000 1.061 164 Y CB 0.827 39.394 38.460 0.177 0.000 1.314 164 Y HN 0.769 nan 8.280 nan 0.000 0.453 165 W N 0.889 122.103 121.300 -0.142 0.000 3.060 165 W HA 0.567 5.224 4.660 -0.005 0.000 0.346 165 W C 1.246 177.584 176.519 -0.301 0.000 1.194 165 W CA -1.017 56.098 57.345 -0.384 0.000 1.105 165 W CB 2.002 30.806 29.460 -1.093 0.000 1.487 165 W HN 0.761 nan 8.180 nan 0.000 0.592 166 K N -0.014 120.335 120.400 -0.086 0.000 2.097 166 K HA -0.158 4.159 4.320 -0.005 0.000 0.206 166 K C 0.307 176.815 176.600 -0.154 0.000 1.049 166 K CA 2.107 58.322 56.287 -0.119 0.000 0.933 166 K CB -0.026 32.432 32.500 -0.071 0.000 0.717 166 K HN 0.359 nan 8.250 nan 0.000 0.442 167 D N -1.097 119.230 120.400 -0.122 0.000 2.398 167 D HA 0.057 4.695 4.640 -0.005 0.000 0.210 167 D C -0.364 175.933 176.300 -0.005 0.000 1.094 167 D CA 0.059 54.024 54.000 -0.059 0.000 0.839 167 D CB 0.412 41.251 40.800 0.065 0.000 0.963 167 D HN 0.269 nan 8.370 nan 0.000 0.506 168 Y N -2.606 117.664 120.300 -0.050 0.000 2.656 168 Y HA 0.560 5.107 4.550 -0.005 0.000 0.334 168 Y C -1.797 174.096 175.900 -0.011 0.000 1.179 168 Y CA -2.294 55.767 58.100 -0.065 0.000 1.050 168 Y CB 0.107 38.594 38.460 0.044 0.000 1.308 168 Y HN -0.261 nan 8.280 nan 0.000 0.456 169 W N 2.439 124.024 121.300 0.475 0.000 2.438 169 W HA 0.738 5.396 4.660 -0.004 0.000 0.324 169 W C -0.729 176.051 176.519 0.436 0.000 1.119 169 W CA -0.858 56.729 57.345 0.403 0.000 1.221 169 W CB 1.591 31.217 29.460 0.276 0.000 1.253 169 W HN 0.369 nan 8.180 nan 0.000 0.555 170 I N 3.865 124.836 120.570 0.668 0.000 2.297 170 I HA 0.212 4.379 4.170 -0.005 0.000 0.291 170 I C -0.438 175.931 176.117 0.420 0.000 1.033 170 I CA -0.752 60.830 61.300 0.471 0.000 1.253 170 I CB 0.369 38.602 38.000 0.387 0.000 1.396 170 I HN -0.007 nan 8.210 nan 0.000 0.476 171 V N 7.033 127.168 119.914 0.368 0.000 2.459 171 V HA 0.389 4.507 4.120 -0.005 0.000 0.295 171 V C 0.242 176.498 176.094 0.270 0.000 1.029 171 V CA -0.776 61.690 62.300 0.277 0.000 0.874 171 V CB 1.818 33.759 31.823 0.197 0.000 0.985 171 V HN 0.681 nan 8.190 nan 0.000 0.438 172 R N 3.880 124.464 120.500 0.140 0.000 2.202 172 R HA 0.337 4.675 4.340 -0.005 0.000 0.334 172 R C -0.320 175.836 176.300 -0.240 0.000 1.036 172 R CA -0.329 55.667 56.100 -0.173 0.000 0.878 172 R CB 0.577 30.843 30.300 -0.057 0.000 1.067 172 R HN 0.783 nan 8.270 nan 0.000 0.457 173 N N 0.800 119.307 118.700 -0.322 0.000 2.502 173 N HA 0.172 4.909 4.740 -0.005 0.000 0.280 173 N C -0.678 174.590 175.510 -0.404 0.000 1.223 173 N CA -0.460 52.330 53.050 -0.433 0.000 0.966 173 N CB 1.681 39.781 38.487 -0.645 0.000 1.203 173 N HN 0.603 nan 8.380 nan 0.000 0.565 174 S N -0.187 115.219 115.700 -0.489 0.000 2.592 174 S HA 0.287 4.754 4.470 -0.005 0.000 0.243 174 S C -0.539 173.945 174.600 -0.193 0.000 1.160 174 S CA -0.688 57.289 58.200 -0.373 0.000 1.145 174 S CB -0.524 62.388 63.200 -0.480 0.000 0.909 174 S HN 0.525 nan 8.310 nan 0.000 0.487 175 W N 2.083 123.216 121.300 -0.277 0.000 2.862 175 W HA 0.608 5.265 4.660 -0.005 0.000 0.426 175 W C 1.084 177.566 176.519 -0.062 0.000 0.950 175 W CA -0.566 56.638 57.345 -0.235 0.000 2.150 175 W CB -0.423 28.803 29.460 -0.389 0.000 1.161 175 W HN 0.755 nan 8.180 nan 0.000 0.696 176 G N 0.780 109.659 108.800 0.132 0.000 2.795 176 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.664 176 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.664 176 G C 0.718 175.716 174.900 0.163 0.000 1.381 176 G CA -0.290 44.901 45.100 0.152 0.000 0.853 176 G HN 0.213 nan 8.290 nan 0.000 0.545 177 R N -0.902 119.644 120.500 0.078 0.000 2.189 177 R HA 0.055 4.392 4.340 -0.005 0.000 0.218 177 R C 1.744 177.950 176.300 -0.156 0.000 1.074 177 R CA 1.558 57.605 56.100 -0.089 0.000 0.991 177 R CB -0.163 29.964 30.300 -0.287 0.000 0.883 177 R HN 0.597 nan 8.270 nan 0.000 0.457 178 Y N -2.150 118.234 120.300 0.141 0.000 2.502 178 Y HA 0.000 4.547 4.550 -0.005 0.000 0.295 178 Y C 0.122 176.129 175.900 0.178 0.000 1.193 178 Y CA -0.292 57.881 58.100 0.122 0.000 1.295 178 Y CB -0.058 38.458 38.460 0.093 0.000 1.059 178 Y HN 0.130 nan 8.280 nan 0.000 0.514 179 W N 0.846 122.235 121.300 0.148 0.000 2.573 179 W HA 0.545 5.202 4.660 -0.004 0.000 0.326 179 W C 0.588 177.160 176.519 0.088 0.000 1.049 179 W CA -0.168 57.263 57.345 0.143 0.000 1.220 179 W CB 0.876 30.485 29.460 0.247 0.000 1.373 179 W HN 0.264 nan 8.180 nan 0.000 0.507 180 G N 3.591 111.819 108.800 -0.953 0.000 2.578 180 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.275 180 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.275 180 G C -0.372 174.306 174.900 -0.370 0.000 1.271 180 G CA 0.114 44.681 45.100 -0.888 0.000 0.941 180 G HN 0.707 nan 8.290 nan 0.000 0.564 181 E N 1.321 121.429 120.200 -0.154 0.000 1.856 181 E HA 0.315 4.662 4.350 -0.005 0.000 0.263 181 E C 0.304 176.954 176.600 0.083 0.000 1.137 181 E CA -0.074 56.294 56.400 -0.054 0.000 1.007 181 E CB 0.288 29.980 29.700 -0.013 0.000 1.117 181 E HN 0.419 nan 8.360 nan 0.000 0.438 182 Q N 0.807 120.625 119.800 0.029 0.000 2.475 182 Q HA -0.263 4.074 4.340 -0.005 0.000 0.280 182 Q C 0.796 176.901 176.000 0.175 0.000 1.234 182 Q CA 1.196 57.041 55.803 0.069 0.000 0.873 182 Q CB -1.868 26.916 28.738 0.077 0.000 1.256 182 Q HN 1.060 nan 8.270 nan 0.000 0.475 183 G N -2.294 106.607 108.800 0.168 0.000 2.194 183 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.236 183 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.236 183 G C -0.253 174.654 174.900 0.010 0.000 0.987 183 G CA 0.211 45.389 45.100 0.130 0.000 0.635 183 G HN 0.291 nan 8.290 nan 0.000 0.520 184 Y N -0.444 119.968 120.300 0.187 0.000 2.567 184 Y HA 0.825 5.372 4.550 -0.004 0.000 0.333 184 Y C 0.414 176.397 175.900 0.139 0.000 1.106 184 Y CA -0.983 57.220 58.100 0.172 0.000 1.157 184 Y CB 1.774 40.295 38.460 0.102 0.000 1.277 184 Y HN 0.251 nan 8.280 nan 0.000 0.490 185 I N 1.199 121.919 120.570 0.251 0.000 2.656 185 I HA 0.473 4.640 4.170 -0.005 0.000 0.292 185 I C -1.369 174.748 176.117 0.000 0.000 1.144 185 I CA -0.859 60.399 61.300 -0.070 0.000 1.038 185 I CB 1.460 39.194 38.000 -0.445 0.000 1.244 185 I HN 0.609 nan 8.210 nan 0.000 0.420 186 R N 7.738 128.193 120.500 -0.077 0.000 2.207 186 R HA 0.568 4.906 4.340 -0.005 0.000 0.334 186 R C -1.073 175.245 176.300 0.030 0.000 1.013 186 R CA -0.456 55.597 56.100 -0.078 0.000 0.858 186 R CB 1.411 31.409 30.300 -0.504 0.000 1.094 186 R HN 0.570 nan 8.270 nan 0.000 0.457 187 M N 2.556 122.302 119.600 0.243 0.000 2.205 187 M HA 0.292 4.769 4.480 -0.005 0.000 0.344 187 M C -0.083 176.424 176.300 0.346 0.000 1.085 187 M CA -0.657 54.847 55.300 0.340 0.000 1.001 187 M CB 1.992 34.849 32.600 0.429 0.000 1.626 187 M HN 0.256 nan 8.290 nan 0.000 0.442 188 K N 2.426 122.973 120.400 0.246 0.000 2.489 188 K HA 0.084 4.401 4.320 -0.005 0.000 0.278 188 K C -0.476 176.206 176.600 0.137 0.000 1.000 188 K CA 0.414 56.802 56.287 0.168 0.000 1.012 188 K CB 0.627 33.185 32.500 0.097 0.000 0.903 188 K HN 0.567 nan 8.250 nan 0.000 0.485 189 R N 3.104 123.598 120.500 -0.010 0.000 2.196 189 R HA 0.078 4.416 4.340 -0.005 0.000 0.340 189 R C 0.615 176.919 176.300 0.007 0.000 1.043 189 R CA -0.290 55.755 56.100 -0.091 0.000 0.883 189 R CB 0.695 30.747 30.300 -0.413 0.000 1.078 189 R HN 0.519 nan 8.270 nan 0.000 0.462 190 V N 0.139 120.103 119.914 0.083 0.000 3.528 190 V HA 0.414 4.531 4.120 -0.005 0.000 0.294 190 V C 0.806 176.940 176.094 0.067 0.000 1.404 190 V CA 0.297 62.635 62.300 0.063 0.000 1.065 190 V CB -0.216 31.649 31.823 0.070 0.000 0.904 190 V HN 0.924 nan 8.190 nan 0.000 0.435 191 G N 0.066 108.921 108.800 0.092 0.000 2.741 191 G HA2 0.300 4.257 3.960 -0.005 0.000 0.222 191 G HA3 0.300 4.257 3.960 -0.005 0.000 0.222 191 G C 0.767 175.721 174.900 0.090 0.000 1.364 191 G CA -0.073 45.079 45.100 0.086 0.000 0.866 191 G HN 2.274 nan 8.290 nan 0.000 0.555 192 G N -1.993 106.851 108.800 0.073 0.000 2.574 192 G HA2 -0.125 3.832 3.960 -0.005 0.000 0.286 192 G HA3 -0.125 3.832 3.960 -0.005 0.000 0.286 192 G C 1.362 176.309 174.900 0.078 0.000 1.212 192 G CA 1.377 46.517 45.100 0.066 0.000 0.979 192 G HN 2.175 nan 8.290 nan 0.000 0.557 193 c N 2.970 121.612 118.600 0.070 0.000 2.613 193 c HA 0.582 5.149 4.570 -0.005 0.000 0.273 193 c C 1.633 175.771 174.090 0.081 0.000 1.304 193 c CA 0.878 57.246 56.329 0.065 0.000 1.702 193 c CB -1.724 40.812 42.510 0.044 0.000 1.792 193 c HN 2.376 nan 8.230 nan 0.000 0.588 194 G N 0.775 109.645 108.800 0.116 0.000 2.733 194 G HA2 -0.079 3.878 3.960 -0.005 0.000 0.686 194 G HA3 -0.079 3.878 3.960 -0.005 0.000 0.686 194 G C -0.681 174.309 174.900 0.150 0.000 1.373 194 G CA -0.699 44.502 45.100 0.168 0.000 0.838 194 G HN 0.337 nan 8.290 nan 0.000 0.588 195 L N 1.100 122.442 121.223 0.198 0.000 2.499 195 L HA 0.404 4.741 4.340 -0.005 0.000 0.273 195 L C 1.746 178.723 176.870 0.177 0.000 1.195 195 L CA 1.242 56.193 54.840 0.186 0.000 0.882 195 L CB -0.118 42.084 42.059 0.238 0.000 1.133 195 L HN 1.715 nan 8.230 nan 0.000 0.483 196 c N 3.217 121.906 118.600 0.147 0.000 4.297 196 c HA -0.140 4.427 4.570 -0.005 0.000 0.290 196 c C 1.458 175.578 174.090 0.050 0.000 1.444 196 c CA 0.497 56.888 56.329 0.103 0.000 1.982 196 c CB -2.904 39.670 42.510 0.106 0.000 1.276 196 c HN 1.789 nan 8.230 nan 0.000 0.797 197 G N -0.387 108.449 108.800 0.060 0.000 2.176 197 G HA2 -0.347 3.611 3.960 -0.005 0.000 0.252 197 G HA3 -0.347 3.611 3.960 -0.005 0.000 0.252 197 G C 0.553 175.462 174.900 0.015 0.000 1.024 197 G CA 0.467 45.586 45.100 0.032 0.000 0.755 197 G HN 1.051 nan 8.290 nan 0.000 0.507 198 I N -0.389 120.201 120.570 0.034 0.000 2.530 198 I HA 0.037 4.204 4.170 -0.005 0.000 0.257 198 I C 2.393 178.470 176.117 -0.067 0.000 1.179 198 I CA 1.953 63.243 61.300 -0.018 0.000 1.440 198 I CB 0.002 37.998 38.000 -0.006 0.000 1.087 198 I HN 0.406 nan 8.210 nan 0.000 0.440 199 A N 0.042 122.851 122.820 -0.019 0.000 2.345 199 A HA 0.121 4.438 4.320 -0.005 0.000 0.225 199 A C 2.051 179.610 177.584 -0.042 0.000 1.243 199 A CA -0.162 51.858 52.037 -0.029 0.000 0.875 199 A CB -0.363 18.669 19.000 0.052 0.000 0.929 199 A HN 0.338 nan 8.150 nan 0.000 0.502 200 R N -1.475 118.983 120.500 -0.069 0.000 2.090 200 R HA 0.070 4.407 4.340 -0.005 0.000 0.228 200 R C -0.242 175.831 176.300 -0.378 0.000 1.110 200 R CA 0.940 56.946 56.100 -0.156 0.000 0.973 200 R CB -0.027 30.206 30.300 -0.112 0.000 0.869 200 R HN 0.373 nan 8.270 nan 0.000 0.440 201 L N 0.876 121.968 121.223 -0.219 0.000 2.448 201 L HA 0.375 4.712 4.340 -0.005 0.000 0.257 201 L C -2.891 173.986 176.870 0.011 0.000 1.504 201 L CA -1.893 52.828 54.840 -0.198 0.000 0.852 201 L CB 1.820 43.858 42.059 -0.035 0.000 1.051 201 L HN -0.186 nan 8.230 nan 0.000 0.518 202 P HA 0.556 nan 4.420 nan 0.000 0.290 202 P C -1.644 175.532 177.300 -0.206 0.000 1.275 202 P CA -0.295 62.764 63.100 -0.067 0.000 0.841 202 P CB 1.182 32.842 31.700 -0.068 0.000 1.042 203 Y N 0.947 121.259 120.300 0.020 0.000 2.597 203 Y HA 0.595 5.143 4.550 -0.004 0.000 0.340 203 Y C -0.500 175.421 175.900 0.036 0.000 1.097 203 Y CA -0.472 57.628 58.100 -0.000 0.000 1.037 203 Y CB 1.971 40.492 38.460 0.102 0.000 1.305 203 Y HN 0.398 nan 8.280 nan 0.000 0.463 204 Y N -0.404 119.968 120.300 0.120 0.000 2.544 204 Y HA 0.797 5.345 4.550 -0.004 0.000 0.342 204 Y C -3.487 172.289 175.900 -0.206 0.000 1.062 204 Y CA -3.243 54.835 58.100 -0.037 0.000 1.023 204 Y CB 1.372 39.808 38.460 -0.040 0.000 1.308 204 Y HN 0.214 nan 8.280 nan 0.000 0.457 205 P HA 0.294 nan 4.420 nan 0.000 0.279 205 P C -0.684 176.622 177.300 0.010 0.000 1.252 205 P CA -0.174 62.773 63.100 -0.255 0.000 0.811 205 P CB 1.955 33.523 31.700 -0.219 0.000 1.035 206 T N -1.664 112.874 114.554 -0.027 0.000 2.908 206 T HA 0.644 4.992 4.350 -0.005 0.000 0.290 206 T C -0.721 173.974 174.700 -0.007 0.000 1.034 206 T CA -0.861 61.252 62.100 0.022 0.000 1.010 206 T CB 1.868 70.742 68.868 0.011 0.000 1.068 206 T HN 0.485 nan 8.240 nan 0.000 0.481 207 K N 1.247 121.645 120.400 -0.003 0.000 2.616 207 K HA 0.588 4.905 4.320 -0.005 0.000 0.255 207 K C -0.157 176.438 176.600 -0.008 0.000 0.995 207 K CA -0.692 55.589 56.287 -0.010 0.000 0.860 207 K CB 1.646 34.137 32.500 -0.014 0.000 1.264 207 K HN 0.989 nan 8.250 nan 0.000 0.451 208 A N 0.000 122.816 122.820 -0.007 0.000 2.254 208 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 208 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 208 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486