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 1bqi_1_A DATA FIRST_RESID 1 DATA SEQUENCE IPEYVDWRQK GAVTPVKNQG ScGSCWAFSA VVTIEGIIKI RTGNLNQYSE DATA SEQUENCE QELLDcDRRS YGcNGGYPWS ALQLVAQYGI HYRNTYPYEG VQRYcRSREK DATA SEQUENCE GPYAAKTDGV RQVQPYNQGA LLYSIANQPV SVVLQAAGKD FQLYRGGIFV DATA SEQUENCE GPcGNKVDHA VAAVGYGPNY ILIKNSWGTG WGENGYIRIK RGTGNSYGVc DATA SEQUENCE GLYTSSFYPV KN 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.165 176.117 0.080 0.000 1.063 1 I CA 0.000 61.358 61.300 0.097 0.000 1.566 1 I CB 0.000 38.092 38.000 0.153 0.000 1.214 2 P HA 0.354 nan 4.420 nan 0.000 0.274 2 P C 0.161 177.532 177.300 0.118 0.000 1.256 2 P CA -0.143 62.988 63.100 0.050 0.000 0.795 2 P CB 1.439 33.129 31.700 -0.018 0.000 1.038 3 E N -0.624 119.624 120.200 0.080 0.000 2.028 3 E HA -0.118 4.233 4.350 0.002 0.000 0.191 3 E C -0.024 176.568 176.600 -0.014 0.000 0.988 3 E CA 1.238 57.647 56.400 0.015 0.000 0.799 3 E CB -0.096 29.596 29.700 -0.013 0.000 0.755 3 E HN 0.460 nan 8.360 nan 0.000 0.447 4 Y N -0.918 119.374 120.300 -0.014 0.000 2.487 4 Y HA 0.438 4.989 4.550 0.002 0.000 0.337 4 Y C -0.357 175.308 175.900 -0.392 0.000 1.076 4 Y CA -0.873 57.141 58.100 -0.144 0.000 1.115 4 Y CB 1.947 40.357 38.460 -0.083 0.000 1.235 4 Y HN -0.319 nan 8.280 nan 0.000 0.468 5 V N 2.171 121.842 119.914 -0.404 0.000 2.752 5 V HA 0.278 4.399 4.120 0.002 0.000 0.302 5 V C -1.639 174.203 176.094 -0.420 0.000 1.133 5 V CA -0.798 61.123 62.300 -0.632 0.000 0.919 5 V CB 1.991 33.137 31.823 -1.128 0.000 1.026 5 V HN 0.749 nan 8.190 nan 0.000 0.429 6 D N 2.812 123.003 120.400 -0.349 0.000 2.336 6 D HA 0.270 4.911 4.640 0.002 0.000 0.248 6 D C 0.391 176.641 176.300 -0.083 0.000 1.326 6 D CA -0.407 53.508 54.000 -0.143 0.000 0.973 6 D CB 0.907 41.674 40.800 -0.056 0.000 1.255 6 D HN 0.526 nan 8.370 nan 0.000 0.558 7 W N 2.177 123.467 121.300 -0.017 0.000 2.341 7 W HA -0.133 4.528 4.660 0.002 0.000 0.283 7 W C 2.130 178.654 176.519 0.008 0.000 1.215 7 W CA 0.188 57.531 57.345 -0.004 0.000 1.211 7 W CB 0.254 29.723 29.460 0.016 0.000 1.131 7 W HN 0.281 nan 8.180 nan 0.000 0.552 8 R N 0.350 120.994 120.500 0.240 0.000 2.120 8 R HA -0.204 4.138 4.340 0.002 0.000 0.234 8 R C 1.993 178.353 176.300 0.101 0.000 1.123 8 R CA 1.611 57.795 56.100 0.140 0.000 0.975 8 R CB -0.564 29.760 30.300 0.039 0.000 0.866 8 R HN 0.430 nan 8.270 nan 0.000 0.446 9 Q N 0.090 119.936 119.800 0.077 0.000 2.322 9 Q HA 0.071 4.412 4.340 0.002 0.000 0.203 9 Q C 0.724 176.771 176.000 0.079 0.000 0.923 9 Q CA 0.415 56.246 55.803 0.046 0.000 0.949 9 Q CB 0.507 29.243 28.738 -0.004 0.000 1.039 9 Q HN -0.054 nan 8.270 nan 0.000 0.496 10 K N 0.435 120.932 120.400 0.163 0.000 2.399 10 K HA 0.143 4.465 4.320 0.002 0.000 0.204 10 K C 0.524 177.218 176.600 0.156 0.000 1.023 10 K CA 0.377 56.789 56.287 0.208 0.000 1.127 10 K CB 0.874 33.647 32.500 0.455 0.000 0.856 10 K HN 0.455 nan 8.250 nan 0.000 0.514 11 G N 1.498 110.368 108.800 0.116 0.000 2.283 11 G HA2 -0.329 3.633 3.960 0.002 0.000 0.280 11 G HA3 -0.329 3.633 3.960 0.002 0.000 0.280 11 G C 0.611 175.551 174.900 0.067 0.000 1.029 11 G CA 0.609 45.756 45.100 0.078 0.000 0.840 11 G HN 0.375 nan 8.290 nan 0.000 0.505 12 A N -1.308 121.563 122.820 0.085 0.000 2.470 12 A HA 0.685 5.006 4.320 0.002 0.000 0.251 12 A C 0.705 178.296 177.584 0.012 0.000 1.245 12 A CA 0.949 52.986 52.037 -0.001 0.000 0.932 12 A CB 0.660 19.570 19.000 -0.151 0.000 1.037 12 A HN 1.892 nan 8.150 nan 0.000 0.522 13 V N 0.226 120.189 119.914 0.081 0.000 2.808 13 V HA 0.696 4.818 4.120 0.002 0.000 0.308 13 V C -0.291 175.869 176.094 0.110 0.000 1.099 13 V CA 0.218 62.581 62.300 0.106 0.000 0.920 13 V CB 1.732 33.662 31.823 0.179 0.000 1.014 13 V HN 0.500 nan 8.190 nan 0.000 0.425 14 T N 4.209 118.821 114.554 0.096 0.000 2.881 14 T HA 0.704 5.055 4.350 0.002 0.000 0.278 14 T C -2.492 172.271 174.700 0.105 0.000 0.982 14 T CA -1.722 60.425 62.100 0.079 0.000 0.989 14 T CB 1.125 70.019 68.868 0.043 0.000 1.058 14 T HN 0.671 nan 8.240 nan 0.000 0.529 15 P HA 0.094 nan 4.420 nan 0.000 0.269 15 P C -0.570 176.785 177.300 0.091 0.000 1.205 15 P CA -0.362 62.798 63.100 0.101 0.000 0.780 15 P CB 0.214 31.957 31.700 0.071 0.000 0.858 16 V N 3.679 123.651 119.914 0.096 0.000 2.521 16 V HA 0.049 4.170 4.120 0.002 0.000 0.286 16 V C 0.819 176.943 176.094 0.050 0.000 1.034 16 V CA 0.295 62.620 62.300 0.042 0.000 1.045 16 V CB -0.022 31.818 31.823 0.028 0.000 0.974 16 V HN 0.431 nan 8.190 nan 0.000 0.480 17 K N 3.606 124.038 120.400 0.054 0.000 2.132 17 K HA 0.440 4.761 4.320 0.002 0.000 0.241 17 K C -0.225 176.374 176.600 -0.002 0.000 1.000 17 K CA -0.766 55.574 56.287 0.089 0.000 0.911 17 K CB 1.006 33.657 32.500 0.252 0.000 1.093 17 K HN 0.598 nan 8.250 nan 0.000 0.460 18 N N 0.897 119.580 118.700 -0.029 0.000 2.272 18 N HA 0.077 4.818 4.740 0.002 0.000 0.305 18 N C 0.064 175.386 175.510 -0.314 0.000 1.103 18 N CA -0.237 52.743 53.050 -0.117 0.000 0.791 18 N CB 1.668 40.145 38.487 -0.016 0.000 1.356 18 N HN 0.563 nan 8.380 nan 0.000 0.486 19 Q N 1.603 121.127 119.800 -0.460 0.000 2.378 19 Q HA 0.312 4.653 4.340 0.002 0.000 0.216 19 Q C 0.905 176.900 176.000 -0.008 0.000 0.892 19 Q CA 0.063 55.522 55.803 -0.573 0.000 0.931 19 Q CB 0.163 28.342 28.738 -0.931 0.000 1.086 19 Q HN 0.734 nan 8.270 nan 0.000 0.528 20 G N 1.221 110.004 108.800 -0.028 0.000 2.804 20 G HA2 -0.343 3.618 3.960 0.002 0.000 0.230 20 G HA3 -0.343 3.618 3.960 0.002 0.000 0.230 20 G C 0.402 175.304 174.900 0.004 0.000 1.386 20 G CA -0.084 45.027 45.100 0.018 0.000 0.875 20 G HN 0.208 nan 8.290 nan 0.000 0.557 21 S N -1.214 114.490 115.700 0.007 0.000 2.423 21 S HA -0.176 4.295 4.470 0.002 0.000 0.238 21 S C 1.806 176.441 174.600 0.059 0.000 1.028 21 S CA 1.355 59.561 58.200 0.010 0.000 1.000 21 S CB -0.514 62.694 63.200 0.013 0.000 0.797 21 S HN 1.246 nan 8.310 nan 0.000 0.487 22 c N 2.988 121.652 118.600 0.106 0.000 2.642 22 c HA 0.444 5.015 4.570 0.002 0.000 0.420 22 c C 1.632 175.832 174.090 0.183 0.000 1.349 22 c CA -0.842 55.583 56.329 0.161 0.000 1.821 22 c CB -0.460 42.184 42.510 0.225 0.000 2.637 22 c HN 0.501 nan 8.230 nan 0.000 0.605 23 G N 4.365 113.304 108.800 0.231 0.000 3.401 23 G HA2 0.195 4.157 3.960 0.002 0.000 0.251 23 G HA3 0.195 4.157 3.960 0.002 0.000 0.251 23 G C 0.949 176.089 174.900 0.399 0.000 0.960 23 G CA 0.452 45.730 45.100 0.298 0.000 1.900 23 G HN 1.046 nan 8.290 nan 0.000 0.645 24 S N -0.948 114.872 115.700 0.199 0.000 2.558 24 S HA -0.130 4.341 4.470 0.002 0.000 0.217 24 S C 2.494 176.951 174.600 -0.237 0.000 0.975 24 S CA 0.496 58.640 58.200 -0.093 0.000 0.912 24 S CB -0.818 62.533 63.200 0.253 0.000 0.776 24 S HN 0.768 nan 8.310 nan 0.000 0.526 25 C N 2.375 121.670 119.300 -0.008 0.000 2.347 25 C HA -0.232 4.230 4.460 0.002 0.000 0.270 25 C C 2.740 177.715 174.990 -0.025 0.000 1.145 25 C CA 1.088 60.070 59.018 -0.061 0.000 1.802 25 C CB -2.314 25.324 27.740 -0.169 0.000 2.084 25 C HN 0.866 nan 8.230 nan 0.000 0.446 26 W N 2.883 124.183 121.300 0.001 0.000 2.305 26 W HA -0.112 4.549 4.660 0.001 0.000 0.308 26 W C 2.416 178.922 176.519 -0.021 0.000 1.226 26 W CA 1.857 59.187 57.345 -0.025 0.000 1.253 26 W CB -1.922 27.509 29.460 -0.048 0.000 1.146 26 W HN 0.571 nan 8.180 nan 0.000 0.507 27 A N 1.086 123.549 122.820 -0.595 0.000 1.858 27 A HA -0.114 4.207 4.320 0.002 0.000 0.216 27 A C 1.958 179.328 177.584 -0.356 0.000 1.190 27 A CA 1.853 53.549 52.037 -0.568 0.000 0.617 27 A CB -1.524 16.930 19.000 -0.909 0.000 0.827 27 A HN 0.169 nan 8.150 nan 0.000 0.443 28 F N 0.359 120.094 119.950 -0.357 0.000 2.154 28 F HA -0.186 4.342 4.527 0.002 0.000 0.301 28 F C 2.974 178.673 175.800 -0.169 0.000 1.087 28 F CA 1.628 59.472 58.000 -0.260 0.000 1.274 28 F CB -0.494 38.345 39.000 -0.269 0.000 1.009 28 F HN 0.269 nan 8.300 nan 0.000 0.485 29 S N -0.204 115.512 115.700 0.026 0.000 2.338 29 S HA -0.149 4.322 4.470 0.002 0.000 0.218 29 S C 2.365 176.975 174.600 0.016 0.000 1.032 29 S CA 1.147 59.360 58.200 0.022 0.000 0.999 29 S CB -0.667 62.556 63.200 0.040 0.000 0.905 29 S HN 0.288 nan 8.310 nan 0.000 0.439 30 A N 0.710 123.529 122.820 -0.000 0.000 1.978 30 A HA -0.027 4.294 4.320 0.002 0.000 0.220 30 A C 2.296 179.844 177.584 -0.060 0.000 1.170 30 A CA 1.795 53.822 52.037 -0.017 0.000 0.636 30 A CB -0.935 18.046 19.000 -0.033 0.000 0.810 30 A HN 0.469 nan 8.150 nan 0.000 0.448 31 V N -0.412 119.444 119.914 -0.096 0.000 2.427 31 V HA -0.196 3.925 4.120 0.002 0.000 0.248 31 V C 2.546 178.625 176.094 -0.024 0.000 1.051 31 V CA 1.802 64.050 62.300 -0.087 0.000 1.048 31 V CB -0.583 31.149 31.823 -0.152 0.000 0.666 31 V HN 0.390 nan 8.190 nan 0.000 0.456 32 V N 1.056 120.963 119.914 -0.011 0.000 2.469 32 V HA -0.269 3.852 4.120 0.002 0.000 0.251 32 V C 2.774 178.870 176.094 0.004 0.000 1.064 32 V CA 2.526 64.837 62.300 0.018 0.000 1.066 32 V CB -1.332 30.511 31.823 0.035 0.000 0.667 32 V HN 0.839 nan 8.190 nan 0.000 0.461 33 T N -1.489 113.064 114.554 -0.001 0.000 2.812 33 T HA -0.061 4.290 4.350 0.002 0.000 0.264 33 T C 1.848 176.514 174.700 -0.057 0.000 1.042 33 T CA 1.390 63.483 62.100 -0.012 0.000 1.140 33 T CB -0.426 68.466 68.868 0.041 0.000 0.870 33 T HN 0.378 nan 8.240 nan 0.000 0.445 34 I N 1.561 122.081 120.570 -0.084 0.000 2.179 34 I HA -0.150 4.022 4.170 0.002 0.000 0.242 34 I C 2.904 178.937 176.117 -0.141 0.000 1.088 34 I CA 1.752 62.949 61.300 -0.172 0.000 1.357 34 I CB -0.455 37.370 38.000 -0.292 0.000 1.051 34 I HN 0.342 nan 8.210 nan 0.000 0.409 35 E N 0.792 120.995 120.200 0.005 0.000 2.085 35 E HA -0.200 4.151 4.350 0.002 0.000 0.194 35 E C 2.288 178.901 176.600 0.021 0.000 0.994 35 E CA 1.340 57.837 56.400 0.162 0.000 0.801 35 E CB -0.374 29.439 29.700 0.187 0.000 0.743 35 E HN 0.635 nan 8.360 nan 0.000 0.453 36 G N 1.301 110.059 108.800 -0.071 0.000 2.414 36 G HA2 -0.240 3.721 3.960 0.002 0.000 0.215 36 G HA3 -0.240 3.721 3.960 0.002 0.000 0.215 36 G C 1.579 176.334 174.900 -0.241 0.000 1.188 36 G CA 0.509 45.487 45.100 -0.203 0.000 0.783 36 G HN 0.159 nan 8.290 nan 0.000 0.537 37 I N 1.326 121.788 120.570 -0.181 0.000 2.163 37 I HA -0.137 4.034 4.170 0.002 0.000 0.243 37 I C 2.600 178.645 176.117 -0.120 0.000 1.085 37 I CA 0.855 62.064 61.300 -0.153 0.000 1.347 37 I CB -0.371 37.573 38.000 -0.093 0.000 1.044 37 I HN 0.226 nan 8.210 nan 0.000 0.408 38 I N 0.200 120.713 120.570 -0.095 0.000 2.226 38 I HA -0.286 3.886 4.170 0.002 0.000 0.245 38 I C 2.491 178.596 176.117 -0.020 0.000 1.100 38 I CA 1.231 62.502 61.300 -0.048 0.000 1.374 38 I CB -0.618 37.368 38.000 -0.024 0.000 1.057 38 I HN 0.182 nan 8.210 nan 0.000 0.413 39 K N 1.398 121.783 120.400 -0.026 0.000 2.057 39 K HA -0.132 4.190 4.320 0.002 0.000 0.207 39 K C 2.045 178.612 176.600 -0.055 0.000 1.049 39 K CA 1.605 57.879 56.287 -0.022 0.000 0.931 39 K CB -0.406 32.075 32.500 -0.032 0.000 0.714 39 K HN 0.285 nan 8.250 nan 0.000 0.440 40 I N 0.685 121.181 120.570 -0.125 0.000 2.286 40 I HA -0.296 3.876 4.170 0.002 0.000 0.248 40 I C 2.551 178.637 176.117 -0.052 0.000 1.115 40 I CA 1.068 62.291 61.300 -0.129 0.000 1.392 40 I CB 0.028 37.882 38.000 -0.244 0.000 1.065 40 I HN 0.106 nan 8.210 nan 0.000 0.418 41 R N -0.033 120.440 120.500 -0.044 0.000 2.046 41 R HA -0.047 4.295 4.340 0.002 0.000 0.223 41 R C 2.463 178.764 176.300 0.001 0.000 1.179 41 R CA 2.095 58.184 56.100 -0.017 0.000 0.952 41 R CB -1.371 28.916 30.300 -0.022 0.000 0.843 41 R HN 0.419 nan 8.270 nan 0.000 0.439 42 T N -2.654 111.904 114.554 0.007 0.000 2.668 42 T HA 0.016 4.367 4.350 0.002 0.000 0.262 42 T C 1.510 176.226 174.700 0.027 0.000 1.045 42 T CA 1.866 63.980 62.100 0.024 0.000 1.152 42 T CB -0.165 68.728 68.868 0.042 0.000 0.864 42 T HN 0.453 nan 8.240 nan 0.000 0.419 43 G N 0.653 109.469 108.800 0.027 0.000 2.273 43 G HA2 -0.081 3.881 3.960 0.002 0.000 0.162 43 G HA3 -0.081 3.881 3.960 0.002 0.000 0.162 43 G C -0.293 174.627 174.900 0.033 0.000 1.006 43 G CA -0.208 44.909 45.100 0.028 0.000 0.704 43 G HN 0.723 nan 8.290 nan 0.000 0.487 44 N N -0.309 118.419 118.700 0.046 0.000 2.269 44 N HA 0.719 5.460 4.740 0.002 0.000 0.304 44 N C -1.076 174.476 175.510 0.069 0.000 1.072 44 N CA -0.513 52.569 53.050 0.054 0.000 0.802 44 N CB 2.299 40.826 38.487 0.068 0.000 1.348 44 N HN 0.209 nan 8.380 nan 0.000 0.484 45 L N 2.135 123.387 121.223 0.049 0.000 2.280 45 L HA 0.563 4.904 4.340 0.002 0.000 0.287 45 L C -1.290 175.590 176.870 0.015 0.000 1.023 45 L CA -0.242 54.628 54.840 0.050 0.000 0.819 45 L CB 0.328 42.405 42.059 0.031 0.000 1.212 45 L HN 0.600 nan 8.230 nan 0.000 0.420 46 N N 2.962 121.667 118.700 0.008 0.000 2.260 46 N HA 0.427 5.168 4.740 0.002 0.000 0.293 46 N C -1.492 173.769 175.510 -0.414 0.000 1.058 46 N CA -0.807 52.135 53.050 -0.179 0.000 0.824 46 N CB 1.647 40.063 38.487 -0.118 0.000 1.551 46 N HN 0.551 nan 8.380 nan 0.000 0.475 47 Q N 1.370 120.978 119.800 -0.319 0.000 2.332 47 Q HA 0.207 4.549 4.340 0.002 0.000 0.263 47 Q C -0.867 174.856 176.000 -0.463 0.000 0.979 47 Q CA 0.305 55.950 55.803 -0.263 0.000 0.885 47 Q CB 0.658 29.319 28.738 -0.129 0.000 1.218 47 Q HN 0.527 nan 8.270 nan 0.000 0.405 48 Y N -0.317 119.990 120.300 0.012 0.000 2.631 48 Y HA 0.263 4.814 4.550 0.002 0.000 0.328 48 Y C 0.397 176.244 175.900 -0.088 0.000 1.118 48 Y CA -1.023 57.072 58.100 -0.008 0.000 1.206 48 Y CB 1.553 39.983 38.460 -0.049 0.000 1.337 48 Y HN 0.456 nan 8.280 nan 0.000 0.515 49 S N 0.542 116.286 115.700 0.072 0.000 2.416 49 S HA 0.160 4.631 4.470 0.002 0.000 0.287 49 S C 0.384 174.827 174.600 -0.260 0.000 1.139 49 S CA -0.511 57.623 58.200 -0.109 0.000 1.058 49 S CB 0.219 63.349 63.200 -0.117 0.000 0.967 49 S HN 0.675 nan 8.310 nan 0.000 0.495 50 E N 3.188 123.156 120.200 -0.387 0.000 2.107 50 E HA -0.096 4.255 4.350 0.002 0.000 0.191 50 E C 1.876 178.232 176.600 -0.407 0.000 0.982 50 E CA 0.750 56.810 56.400 -0.566 0.000 0.809 50 E CB -0.127 28.879 29.700 -1.157 0.000 0.756 50 E HN 0.704 nan 8.360 nan 0.000 0.459 51 Q N 1.055 120.698 119.800 -0.262 0.000 2.181 51 Q HA -0.234 4.107 4.340 0.002 0.000 0.205 51 Q C 1.908 177.589 176.000 -0.533 0.000 0.980 51 Q CA 1.877 57.520 55.803 -0.268 0.000 0.862 51 Q CB -0.073 28.524 28.738 -0.236 0.000 0.905 51 Q HN 0.399 nan 8.270 nan 0.000 0.429 52 E N -1.096 118.670 120.200 -0.723 0.000 2.077 52 E HA -0.177 4.174 4.350 0.002 0.000 0.193 52 E C 1.459 177.910 176.600 -0.248 0.000 0.989 52 E CA 1.154 57.183 56.400 -0.619 0.000 0.800 52 E CB -0.045 29.394 29.700 -0.436 0.000 0.746 52 E HN 0.314 nan 8.360 nan 0.000 0.452 53 L N 0.737 121.819 121.223 -0.236 0.000 1.988 53 L HA -0.131 4.210 4.340 0.002 0.000 0.207 53 L C 2.652 179.504 176.870 -0.031 0.000 1.071 53 L CA 1.174 55.941 54.840 -0.121 0.000 0.744 53 L CB -1.814 40.135 42.059 -0.184 0.000 0.893 53 L HN 0.365 nan 8.230 nan 0.000 0.433 54 L N 0.327 121.412 121.223 -0.231 0.000 2.103 54 L HA -0.264 4.078 4.340 0.002 0.000 0.215 54 L C 1.930 178.885 176.870 0.143 0.000 1.080 54 L CA 2.026 56.808 54.840 -0.096 0.000 0.764 54 L CB -0.830 41.114 42.059 -0.192 0.000 0.890 54 L HN 0.267 nan 8.230 nan 0.000 0.435 55 D N -1.600 118.829 120.400 0.047 0.000 2.277 55 D HA 0.025 4.667 4.640 0.002 0.000 0.209 55 D C 1.971 178.337 176.300 0.109 0.000 0.970 55 D CA 1.349 55.408 54.000 0.098 0.000 0.874 55 D CB -0.109 40.755 40.800 0.108 0.000 0.982 55 D HN 0.475 nan 8.370 nan 0.000 0.504 56 c N 0.723 119.374 118.600 0.087 0.000 2.780 56 c HA 0.131 4.702 4.570 0.002 0.000 0.267 56 c C 0.821 174.953 174.090 0.071 0.000 1.266 56 c CA -0.910 55.474 56.329 0.092 0.000 1.709 56 c CB -0.167 42.406 42.510 0.106 0.000 1.975 56 c HN 0.117 nan 8.230 nan 0.000 0.582 57 D N 1.702 122.140 120.400 0.064 0.000 2.339 57 D HA 0.051 4.692 4.640 0.002 0.000 0.256 57 D C 1.500 177.749 176.300 -0.085 0.000 1.214 57 D CA 0.014 53.997 54.000 -0.029 0.000 0.877 57 D CB 0.612 41.415 40.800 0.006 0.000 1.111 57 D HN 0.485 nan 8.370 nan 0.000 0.478 58 R N 3.432 123.867 120.500 -0.109 0.000 2.200 58 R HA 0.070 4.411 4.340 0.002 0.000 0.208 58 R C 1.108 177.286 176.300 -0.202 0.000 1.033 58 R CA 0.375 56.413 56.100 -0.102 0.000 1.000 58 R CB 0.148 30.416 30.300 -0.053 0.000 0.906 58 R HN 0.242 nan 8.270 nan 0.000 0.462 59 R N 0.788 121.076 120.500 -0.353 0.000 2.300 59 R HA 0.225 4.566 4.340 0.002 0.000 0.199 59 R C 0.218 175.928 176.300 -0.983 0.000 0.920 59 R CA 0.030 55.792 56.100 -0.563 0.000 1.046 59 R CB 0.567 30.504 30.300 -0.605 0.000 0.984 59 R HN 0.109 nan 8.270 nan 0.000 0.493 60 S N -0.557 114.593 115.700 -0.917 0.000 2.647 60 S HA 0.288 4.759 4.470 0.002 0.000 0.284 60 S C -0.471 173.475 174.600 -1.090 0.000 1.134 60 S CA -0.418 56.999 58.200 -1.306 0.000 1.027 60 S CB 0.401 62.693 63.200 -1.514 0.000 1.180 60 S HN 0.136 nan 8.310 nan 0.000 0.521 61 Y N 0.738 120.795 120.300 -0.405 0.000 2.629 61 Y HA 0.435 4.986 4.550 0.003 0.000 0.282 61 Y C 1.229 177.153 175.900 0.040 0.000 0.994 61 Y CA -0.398 57.624 58.100 -0.129 0.000 1.126 61 Y CB -0.289 38.128 38.460 -0.073 0.000 1.187 61 Y HN 0.941 nan 8.280 nan 0.000 0.600 62 G N 0.442 109.388 108.800 0.243 0.000 2.672 62 G HA2 -0.391 3.571 3.960 0.002 0.000 0.324 62 G HA3 -0.391 3.571 3.960 0.002 0.000 0.324 62 G C 1.106 176.333 174.900 0.545 0.000 1.286 62 G CA 0.577 45.944 45.100 0.445 0.000 1.004 62 G HN 0.431 nan 8.290 nan 0.000 0.548 63 c N 1.537 120.346 118.600 0.348 0.000 2.536 63 c HA 0.263 4.834 4.570 0.002 0.000 0.285 63 c C 1.200 175.468 174.090 0.296 0.000 1.371 63 c CA 0.381 56.899 56.329 0.315 0.000 1.675 63 c CB -1.749 40.881 42.510 0.200 0.000 1.689 63 c HN 0.465 nan 8.230 nan 0.000 0.589 64 N N 1.085 119.969 118.700 0.307 0.000 2.806 64 N HA 0.357 5.098 4.740 0.002 0.000 0.315 64 N C 0.512 176.191 175.510 0.281 0.000 1.738 64 N CA 0.592 53.792 53.050 0.249 0.000 0.993 64 N CB 0.323 38.920 38.487 0.183 0.000 1.324 64 N HN 0.510 nan 8.380 nan 0.000 0.493 65 G N -0.629 108.366 108.800 0.325 0.000 2.901 65 G HA2 0.145 4.107 3.960 0.002 0.000 0.654 65 G HA3 0.145 4.107 3.960 0.002 0.000 0.654 65 G C 0.025 174.660 174.900 -0.442 0.000 1.550 65 G CA -0.369 44.830 45.100 0.165 0.000 0.978 65 G HN 0.673 nan 8.290 nan 0.000 0.566 66 G N -1.316 106.889 108.800 -0.992 0.000 2.554 66 G HA2 0.673 4.634 3.960 0.002 0.000 0.306 66 G HA3 0.673 4.634 3.960 0.002 0.000 0.306 66 G C -1.808 172.754 174.900 -0.563 0.000 1.320 66 G CA -0.528 43.755 45.100 -1.361 0.000 0.800 66 G HN 1.092 nan 8.290 nan 0.000 0.481 67 Y N 0.810 120.578 120.300 -0.886 0.000 2.478 67 Y HA 0.411 4.962 4.550 0.002 0.000 0.329 67 Y C -1.618 173.879 175.900 -0.671 0.000 0.967 67 Y CA -3.186 54.483 58.100 -0.717 0.000 1.255 67 Y CB 1.674 39.402 38.460 -1.220 0.000 1.103 67 Y HN 0.230 nan 8.280 nan 0.000 0.497 68 P HA -0.183 nan 4.420 nan 0.000 0.222 68 P C 1.393 178.601 177.300 -0.154 0.000 1.142 68 P CA 1.587 64.686 63.100 -0.002 0.000 0.788 68 P CB -0.012 31.784 31.700 0.159 0.000 0.767 69 W N 0.211 121.366 121.300 -0.243 0.000 2.658 69 W HA 0.066 4.727 4.660 0.002 0.000 0.263 69 W C 1.452 177.775 176.519 -0.327 0.000 1.274 69 W CA 1.001 58.019 57.345 -0.546 0.000 1.343 69 W CB -1.746 26.910 29.460 -1.338 0.000 1.106 69 W HN 0.068 nan 8.180 nan 0.000 0.615 70 S N 1.644 116.689 115.700 -1.092 0.000 2.371 70 S HA 0.128 4.600 4.470 0.002 0.000 0.221 70 S C 2.252 176.590 174.600 -0.438 0.000 1.036 70 S CA 0.999 58.685 58.200 -0.858 0.000 0.965 70 S CB -0.954 61.497 63.200 -1.248 0.000 0.845 70 S HN 0.164 nan 8.310 nan 0.000 0.475 71 A N 2.032 124.652 122.820 -0.333 0.000 1.908 71 A HA 0.109 4.430 4.320 0.002 0.000 0.218 71 A C 2.282 179.767 177.584 -0.166 0.000 1.181 71 A CA 1.434 53.386 52.037 -0.141 0.000 0.627 71 A CB -0.989 18.037 19.000 0.042 0.000 0.818 71 A HN 0.527 nan 8.150 nan 0.000 0.445 72 L N -1.165 119.960 121.223 -0.162 0.000 2.275 72 L HA -0.176 4.166 4.340 0.002 0.000 0.215 72 L C 2.780 179.550 176.870 -0.166 0.000 1.119 72 L CA 1.180 55.937 54.840 -0.138 0.000 0.790 72 L CB -0.255 41.755 42.059 -0.082 0.000 0.919 72 L HN 0.549 nan 8.230 nan 0.000 0.443 73 Q N -0.547 119.141 119.800 -0.187 0.000 2.096 73 Q HA -0.190 4.152 4.340 0.002 0.000 0.197 73 Q C 2.161 178.001 176.000 -0.267 0.000 0.964 73 Q CA 0.872 56.564 55.803 -0.186 0.000 0.838 73 Q CB 0.053 28.703 28.738 -0.146 0.000 0.906 73 Q HN 0.324 nan 8.270 nan 0.000 0.444 74 L N 0.451 121.498 121.223 -0.293 0.000 1.978 74 L HA -0.179 4.162 4.340 0.002 0.000 0.218 74 L C 1.882 178.515 176.870 -0.395 0.000 1.075 74 L CA 1.810 56.422 54.840 -0.380 0.000 0.767 74 L CB -0.822 41.089 42.059 -0.247 0.000 0.890 74 L HN 0.063 nan 8.230 nan 0.000 0.434 75 V N 0.179 119.924 119.914 -0.281 0.000 3.488 75 V HA -0.087 4.034 4.120 0.002 0.000 0.273 75 V C 2.245 178.165 176.094 -0.290 0.000 1.209 75 V CA 0.978 63.112 62.300 -0.276 0.000 1.179 75 V CB -1.778 29.894 31.823 -0.251 0.000 0.842 75 V HN 0.611 nan 8.190 nan 0.000 0.515 76 A N -0.714 121.935 122.820 -0.286 0.000 1.993 76 A HA 0.037 4.358 4.320 0.002 0.000 0.207 76 A C 2.093 179.534 177.584 -0.239 0.000 1.224 76 A CA 0.780 52.675 52.037 -0.237 0.000 0.749 76 A CB -0.002 18.884 19.000 -0.191 0.000 0.884 76 A HN 0.465 nan 8.150 nan 0.000 0.467 77 Q N -0.969 118.625 119.800 -0.342 0.000 1.896 77 Q HA -0.137 4.204 4.340 0.002 0.000 0.205 77 Q C 1.759 177.683 176.000 -0.126 0.000 0.978 77 Q CA 1.798 57.411 55.803 -0.316 0.000 0.850 77 Q CB -0.311 28.052 28.738 -0.625 0.000 0.908 77 Q HN 0.594 nan 8.270 nan 0.000 0.431 78 Y N -0.811 119.433 120.300 -0.093 0.000 2.228 78 Y HA 0.382 4.933 4.550 0.002 0.000 0.267 78 Y C 1.363 177.074 175.900 -0.315 0.000 1.072 78 Y CA 0.669 58.727 58.100 -0.069 0.000 1.068 78 Y CB -0.981 37.461 38.460 -0.031 0.000 1.015 78 Y HN 0.437 nan 8.280 nan 0.000 0.474 79 G N -0.819 107.867 108.800 -0.190 0.000 2.344 79 G HA2 0.361 4.322 3.960 0.002 0.000 0.282 79 G HA3 0.361 4.322 3.960 0.002 0.000 0.282 79 G C -2.109 172.632 174.900 -0.265 0.000 1.281 79 G CA -0.381 44.421 45.100 -0.497 0.000 0.877 79 G HN 0.299 nan 8.290 nan 0.000 0.494 80 I N -0.666 119.748 120.570 -0.261 0.000 2.828 80 I HA 0.729 4.901 4.170 0.002 0.000 0.302 80 I C -0.494 175.644 176.117 0.035 0.000 1.101 80 I CA -0.834 60.385 61.300 -0.135 0.000 1.031 80 I CB 2.235 40.123 38.000 -0.186 0.000 1.231 80 I HN 0.709 nan 8.210 nan 0.000 0.427 81 H N 4.076 123.206 119.070 0.099 0.000 2.502 81 H HA 0.397 4.954 4.556 0.002 0.000 0.338 81 H C -0.987 174.434 175.328 0.154 0.000 1.155 81 H CA -0.763 55.351 56.048 0.109 0.000 1.237 81 H CB 1.099 30.974 29.762 0.187 0.000 1.534 81 H HN 0.422 nan 8.280 nan 0.000 0.523 82 Y N 0.812 121.266 120.300 0.257 0.000 2.469 82 Y HA -0.125 4.426 4.550 0.002 0.000 0.353 82 Y C 2.008 177.912 175.900 0.007 0.000 1.269 82 Y CA 0.333 58.431 58.100 -0.003 0.000 1.504 82 Y CB 0.313 38.736 38.460 -0.063 0.000 1.369 82 Y HN 0.585 nan 8.280 nan 0.000 0.654 83 R N 0.475 121.037 120.500 0.103 0.000 2.073 83 R HA -0.132 4.209 4.340 0.002 0.000 0.229 83 R C 1.555 177.899 176.300 0.074 0.000 1.120 83 R CA 1.594 57.724 56.100 0.049 0.000 0.967 83 R CB -0.177 30.108 30.300 -0.026 0.000 0.862 83 R HN 0.808 nan 8.270 nan 0.000 0.436 84 N N -0.905 117.822 118.700 0.045 0.000 2.120 84 N HA -0.120 4.621 4.740 0.002 0.000 0.188 84 N C 1.470 177.018 175.510 0.064 0.000 1.024 84 N CA 1.854 54.923 53.050 0.032 0.000 0.852 84 N CB -0.085 38.389 38.487 -0.022 0.000 1.003 84 N HN 0.107 nan 8.380 nan 0.000 0.424 85 T N -0.542 114.068 114.554 0.093 0.000 2.684 85 T HA -0.200 4.152 4.350 0.002 0.000 0.267 85 T C 0.320 175.097 174.700 0.130 0.000 1.036 85 T CA 1.319 63.455 62.100 0.060 0.000 1.148 85 T CB -0.191 68.680 68.868 0.005 0.000 0.863 85 T HN 0.258 nan 8.240 nan 0.000 0.436 86 Y N 2.824 123.148 120.300 0.040 0.000 2.511 86 Y HA 0.324 4.875 4.550 0.002 0.000 0.356 86 Y C -2.590 173.338 175.900 0.047 0.000 1.002 86 Y CA -4.056 54.075 58.100 0.051 0.000 1.127 86 Y CB 0.348 38.881 38.460 0.122 0.000 1.137 86 Y HN 0.056 nan 8.280 nan 0.000 0.652 87 P HA -0.141 nan 4.420 nan 0.000 0.269 87 P C -0.675 176.724 177.300 0.165 0.000 1.205 87 P CA 0.304 63.501 63.100 0.161 0.000 0.780 87 P CB 1.028 32.800 31.700 0.119 0.000 0.858 88 Y N 0.886 121.189 120.300 0.005 0.000 2.404 88 Y HA 0.119 4.670 4.550 0.003 0.000 0.344 88 Y C 1.384 177.307 175.900 0.038 0.000 0.995 88 Y CA 0.244 58.337 58.100 -0.013 0.000 1.201 88 Y CB 0.559 39.003 38.460 -0.027 0.000 1.151 88 Y HN 0.382 nan 8.280 nan 0.000 0.517 89 E N 3.387 123.351 120.200 -0.393 0.000 2.276 89 E HA 0.174 4.526 4.350 0.002 0.000 0.193 89 E C 1.405 177.695 176.600 -0.518 0.000 0.983 89 E CA 0.699 56.916 56.400 -0.304 0.000 0.861 89 E CB 0.273 29.892 29.700 -0.134 0.000 0.817 89 E HN 1.031 nan 8.360 nan 0.000 0.485 90 G N 0.583 108.771 108.800 -1.020 0.000 2.137 90 G HA2 -0.226 3.735 3.960 0.002 0.000 0.237 90 G HA3 -0.226 3.735 3.960 0.002 0.000 0.237 90 G C -0.094 174.659 174.900 -0.246 0.000 1.002 90 G CA 0.291 44.917 45.100 -0.790 0.000 0.702 90 G HN 0.150 nan 8.290 nan 0.000 0.515 91 V N -0.556 119.246 119.914 -0.186 0.000 3.049 91 V HA 0.598 4.719 4.120 0.002 0.000 0.309 91 V C 0.045 176.134 176.094 -0.008 0.000 1.148 91 V CA -0.921 61.352 62.300 -0.045 0.000 0.990 91 V CB 2.080 33.888 31.823 -0.025 0.000 1.039 91 V HN 0.408 nan 8.190 nan 0.000 0.430 92 Q N 3.289 123.122 119.800 0.054 0.000 2.274 92 Q HA 0.532 4.873 4.340 0.002 0.000 0.256 92 Q C -1.064 174.996 176.000 0.099 0.000 0.927 92 Q CA -0.604 55.251 55.803 0.088 0.000 0.939 92 Q CB 1.001 29.818 28.738 0.131 0.000 1.201 92 Q HN 0.624 nan 8.270 nan 0.000 0.426 93 R N 2.844 123.415 120.500 0.117 0.000 2.795 93 R HA 0.194 4.536 4.340 0.002 0.000 0.275 93 R C -0.777 175.643 176.300 0.200 0.000 0.981 93 R CA -0.828 55.371 56.100 0.166 0.000 0.917 93 R CB 0.948 31.332 30.300 0.141 0.000 1.202 93 R HN 0.655 nan 8.270 nan 0.000 0.469 94 Y N -0.708 119.635 120.300 0.073 0.000 2.709 94 Y HA -0.076 4.476 4.550 0.002 0.000 0.348 94 Y C 0.812 176.776 175.900 0.107 0.000 1.267 94 Y CA -0.866 57.278 58.100 0.074 0.000 1.486 94 Y CB 0.153 38.638 38.460 0.042 0.000 1.356 94 Y HN 0.589 nan 8.280 nan 0.000 0.639 95 c N 6.083 124.714 118.600 0.052 0.000 2.996 95 c HA 0.163 4.735 4.570 0.002 0.000 0.419 95 c C 1.068 175.042 174.090 -0.194 0.000 1.081 95 c CA -0.494 55.829 56.329 -0.010 0.000 1.160 95 c CB -2.546 40.011 42.510 0.079 0.000 1.687 95 c HN 0.874 nan 8.230 nan 0.000 0.575 96 R N 2.845 123.116 120.500 -0.383 0.000 3.385 96 R HA 0.021 4.362 4.340 0.002 0.000 0.236 96 R C 1.744 177.895 176.300 -0.249 0.000 1.663 96 R CA -0.093 55.700 56.100 -0.512 0.000 1.444 96 R CB 0.008 29.818 30.300 -0.817 0.000 1.218 96 R HN 0.722 nan 8.270 nan 0.000 0.575 97 S N 1.343 117.026 115.700 -0.030 0.000 2.406 97 S HA -0.156 4.315 4.470 0.002 0.000 0.211 97 S C 1.731 176.352 174.600 0.036 0.000 1.045 97 S CA 0.861 59.085 58.200 0.040 0.000 1.058 97 S CB -0.123 63.078 63.200 0.001 0.000 1.044 97 S HN 0.429 nan 8.310 nan 0.000 0.413 98 R N 1.296 121.785 120.500 -0.018 0.000 2.133 98 R HA -0.170 4.172 4.340 0.002 0.000 0.247 98 R C 2.292 178.596 176.300 0.007 0.000 1.151 98 R CA 1.520 57.614 56.100 -0.011 0.000 0.971 98 R CB -0.395 29.877 30.300 -0.046 0.000 0.866 98 R HN 0.608 nan 8.270 nan 0.000 0.447 99 E N 0.909 121.097 120.200 -0.020 0.000 2.510 99 E HA -0.152 4.199 4.350 0.002 0.000 0.202 99 E C 0.630 177.202 176.600 -0.047 0.000 1.072 99 E CA 0.788 57.165 56.400 -0.037 0.000 0.883 99 E CB 0.278 29.938 29.700 -0.066 0.000 0.818 99 E HN 0.111 nan 8.360 nan 0.000 0.548 100 K N -0.189 120.220 120.400 0.015 0.000 2.402 100 K HA 0.217 4.538 4.320 0.002 0.000 0.204 100 K C 0.628 177.217 176.600 -0.018 0.000 1.056 100 K CA 0.586 56.863 56.287 -0.016 0.000 1.069 100 K CB 1.437 33.959 32.500 0.037 0.000 0.888 100 K HN 0.241 nan 8.250 nan 0.000 0.546 101 G N 2.928 111.762 108.800 0.057 0.000 2.512 101 G HA2 -0.173 3.788 3.960 0.002 0.000 0.210 101 G HA3 -0.173 3.788 3.960 0.002 0.000 0.210 101 G C -2.819 172.147 174.900 0.110 0.000 1.295 101 G CA -0.907 44.213 45.100 0.033 0.000 0.934 101 G HN 0.012 nan 8.290 nan 0.000 0.554 102 P HA 0.466 nan 4.420 nan 0.000 0.287 102 P C -0.183 177.173 177.300 0.093 0.000 1.281 102 P CA -0.329 62.723 63.100 -0.079 0.000 0.781 102 P CB 0.348 31.951 31.700 -0.162 0.000 0.903 103 Y N 1.453 121.854 120.300 0.168 0.000 2.788 103 Y HA 0.208 4.759 4.550 0.002 0.000 0.341 103 Y C 1.508 177.448 175.900 0.068 0.000 1.258 103 Y CA -0.680 57.499 58.100 0.131 0.000 1.503 103 Y CB -0.858 37.565 38.460 -0.062 0.000 1.325 103 Y HN 0.506 nan 8.280 nan 0.000 0.614 104 A N 2.807 125.787 122.820 0.266 0.000 1.929 104 A HA 0.435 4.756 4.320 0.002 0.000 0.216 104 A C 1.097 178.691 177.584 0.016 0.000 1.176 104 A CA 1.345 53.295 52.037 -0.145 0.000 0.628 104 A CB -0.688 17.884 19.000 -0.714 0.000 0.816 104 A HN 1.532 nan 8.150 nan 0.000 0.444 105 A N -1.622 121.189 122.820 -0.016 0.000 2.601 105 A HA 0.642 4.963 4.320 0.002 0.000 0.291 105 A C -0.802 176.512 177.584 -0.450 0.000 1.075 105 A CA -0.399 51.539 52.037 -0.164 0.000 0.671 105 A CB 0.981 19.848 19.000 -0.222 0.000 1.277 105 A HN 0.257 nan 8.150 nan 0.000 0.417 106 K N 0.509 120.645 120.400 -0.441 0.000 2.502 106 K HA 0.701 5.023 4.320 0.002 0.000 0.257 106 K C -1.209 175.215 176.600 -0.294 0.000 0.938 106 K CA -0.159 55.828 56.287 -0.501 0.000 0.819 106 K CB 2.149 34.236 32.500 -0.688 0.000 1.333 106 K HN 0.937 nan 8.250 nan 0.000 0.434 107 T N 0.352 114.752 114.554 -0.258 0.000 2.918 107 T HA 0.249 4.600 4.350 0.002 0.000 0.286 107 T C 0.350 174.965 174.700 -0.143 0.000 1.026 107 T CA -0.715 61.278 62.100 -0.180 0.000 1.031 107 T CB 1.433 70.198 68.868 -0.171 0.000 1.046 107 T HN 0.508 nan 8.240 nan 0.000 0.479 108 D N 0.818 121.157 120.400 -0.101 0.000 2.219 108 D HA 0.308 4.949 4.640 0.002 0.000 0.205 108 D C 1.143 177.394 176.300 -0.082 0.000 0.970 108 D CA 1.298 55.252 54.000 -0.077 0.000 0.851 108 D CB 0.022 40.792 40.800 -0.050 0.000 0.943 108 D HN 0.886 nan 8.370 nan 0.000 0.488 109 G N -1.353 107.390 108.800 -0.094 0.000 2.495 109 G HA2 0.442 4.403 3.960 0.002 0.000 0.294 109 G HA3 0.442 4.403 3.960 0.002 0.000 0.294 109 G C -2.024 172.801 174.900 -0.125 0.000 1.397 109 G CA -0.543 44.496 45.100 -0.102 0.000 0.790 109 G HN 0.051 nan 8.290 nan 0.000 0.486 110 V N -0.626 119.209 119.914 -0.132 0.000 3.046 110 V HA 1.002 5.123 4.120 0.002 0.000 0.316 110 V C -0.415 175.561 176.094 -0.197 0.000 1.104 110 V CA -0.854 61.358 62.300 -0.146 0.000 1.006 110 V CB 2.111 33.875 31.823 -0.098 0.000 1.058 110 V HN 0.968 nan 8.190 nan 0.000 0.440 111 R N 1.804 122.152 120.500 -0.254 0.000 2.692 111 R HA 0.431 4.773 4.340 0.002 0.000 0.269 111 R C -1.773 174.541 176.300 0.023 0.000 1.030 111 R CA -0.669 55.258 56.100 -0.288 0.000 0.882 111 R CB 2.200 32.040 30.300 -0.766 0.000 1.250 111 R HN 0.792 nan 8.270 nan 0.000 0.465 112 Q N 1.825 121.681 119.800 0.093 0.000 2.333 112 Q HA 0.449 4.790 4.340 0.002 0.000 0.267 112 Q C -1.272 174.740 176.000 0.019 0.000 1.012 112 Q CA -0.729 55.099 55.803 0.042 0.000 0.824 112 Q CB 2.179 30.955 28.738 0.063 0.000 1.290 112 Q HN 0.357 nan 8.270 nan 0.000 0.449 113 V N 3.938 123.824 119.914 -0.047 0.000 2.546 113 V HA 0.095 4.216 4.120 0.002 0.000 0.284 113 V C 0.212 176.239 176.094 -0.111 0.000 1.050 113 V CA -0.425 61.876 62.300 0.002 0.000 0.981 113 V CB 1.370 33.177 31.823 -0.027 0.000 0.990 113 V HN 0.825 nan 8.190 nan 0.000 0.474 114 Q N 6.735 126.496 119.800 -0.066 0.000 2.262 114 Q HA 0.047 4.388 4.340 0.002 0.000 0.298 114 Q C -2.106 173.808 176.000 -0.142 0.000 1.083 114 Q CA -0.971 54.781 55.803 -0.085 0.000 0.962 114 Q CB 0.788 29.499 28.738 -0.046 0.000 1.104 114 Q HN 0.515 nan 8.270 nan 0.000 0.376 115 P HA -0.058 nan 4.420 nan 0.000 0.274 115 P C -1.027 176.146 177.300 -0.212 0.000 1.246 115 P CA -0.031 62.838 63.100 -0.384 0.000 0.795 115 P CB 0.325 31.629 31.700 -0.660 0.000 1.006 116 Y N -2.194 118.123 120.300 0.028 0.000 3.305 116 Y HA -0.200 4.351 4.550 0.002 0.000 0.212 116 Y C 0.396 176.346 175.900 0.082 0.000 1.248 116 Y CA 0.603 58.769 58.100 0.110 0.000 1.359 116 Y CB -2.874 35.611 38.460 0.042 0.000 1.407 116 Y HN 0.436 nan 8.280 nan 0.000 0.572 117 N N 0.519 119.242 118.700 0.038 0.000 2.621 117 N HA 0.125 4.866 4.740 0.002 0.000 0.271 117 N C 0.619 175.932 175.510 -0.328 0.000 1.181 117 N CA -0.137 52.871 53.050 -0.070 0.000 0.805 117 N CB 0.898 39.353 38.487 -0.053 0.000 1.351 117 N HN 0.532 nan 8.380 nan 0.000 0.539 118 Q N 1.764 121.296 119.800 -0.446 0.000 2.443 118 Q HA -0.058 4.283 4.340 0.002 0.000 0.213 118 Q C 1.010 176.798 176.000 -0.352 0.000 0.982 118 Q CA 2.010 57.411 55.803 -0.670 0.000 0.894 118 Q CB 0.098 28.641 28.738 -0.326 0.000 0.947 118 Q HN 0.704 nan 8.270 nan 0.000 0.480 119 G N -0.011 108.656 108.800 -0.223 0.000 2.411 119 G HA2 -0.070 3.891 3.960 0.002 0.000 0.213 119 G HA3 -0.070 3.891 3.960 0.002 0.000 0.213 119 G C 1.404 176.232 174.900 -0.119 0.000 1.166 119 G CA 0.498 45.503 45.100 -0.158 0.000 0.802 119 G HN 0.442 nan 8.290 nan 0.000 0.533 120 A N 0.747 123.498 122.820 -0.114 0.000 1.877 120 A HA 0.035 4.356 4.320 0.002 0.000 0.216 120 A C 2.303 179.857 177.584 -0.049 0.000 1.186 120 A CA 1.574 53.580 52.037 -0.052 0.000 0.620 120 A CB -0.574 18.389 19.000 -0.062 0.000 0.822 120 A HN 0.411 nan 8.150 nan 0.000 0.443 121 L N -0.478 120.657 121.223 -0.148 0.000 2.261 121 L HA -0.106 4.236 4.340 0.002 0.000 0.216 121 L C 2.019 178.841 176.870 -0.079 0.000 1.114 121 L CA 1.465 56.219 54.840 -0.142 0.000 0.777 121 L CB -0.303 41.596 42.059 -0.266 0.000 0.910 121 L HN 0.426 nan 8.230 nan 0.000 0.440 122 L N -3.203 117.964 121.223 -0.095 0.000 2.253 122 L HA -0.101 4.240 4.340 0.002 0.000 0.205 122 L C 2.249 179.167 176.870 0.081 0.000 1.078 122 L CA 0.354 55.151 54.840 -0.071 0.000 0.805 122 L CB -0.627 41.228 42.059 -0.339 0.000 0.963 122 L HN 0.199 nan 8.230 nan 0.000 0.459 123 Y N 1.154 121.415 120.300 -0.066 0.000 2.128 123 Y HA -0.276 4.275 4.550 0.002 0.000 0.284 123 Y C 2.766 178.645 175.900 -0.036 0.000 1.154 123 Y CA 1.633 59.711 58.100 -0.036 0.000 1.149 123 Y CB -0.251 38.175 38.460 -0.055 0.000 0.976 123 Y HN 0.072 nan 8.280 nan 0.000 0.505 124 S N 0.388 116.045 115.700 -0.072 0.000 2.348 124 S HA -0.187 4.285 4.470 0.002 0.000 0.221 124 S C 2.149 176.656 174.600 -0.155 0.000 1.033 124 S CA 1.631 59.677 58.200 -0.256 0.000 1.010 124 S CB -0.620 62.404 63.200 -0.293 0.000 0.891 124 S HN 0.476 nan 8.310 nan 0.000 0.442 125 I N 1.930 122.498 120.570 -0.003 0.000 2.248 125 I HA -0.234 3.937 4.170 0.002 0.000 0.248 125 I C 2.311 178.499 176.117 0.119 0.000 1.107 125 I CA 1.073 62.447 61.300 0.124 0.000 1.373 125 I CB -0.396 37.727 38.000 0.203 0.000 1.055 125 I HN 0.262 nan 8.210 nan 0.000 0.418 126 A N 0.143 122.975 122.820 0.019 0.000 2.255 126 A HA -0.078 4.244 4.320 0.002 0.000 0.206 126 A C 1.687 179.257 177.584 -0.024 0.000 1.193 126 A CA 1.028 53.009 52.037 -0.094 0.000 0.794 126 A CB -0.474 18.490 19.000 -0.061 0.000 0.794 126 A HN 0.435 nan 8.150 nan 0.000 0.481 127 N N -0.953 117.798 118.700 0.085 0.000 2.612 127 N HA 0.066 4.807 4.740 0.002 0.000 0.224 127 N C 0.424 176.127 175.510 0.322 0.000 1.051 127 N CA 0.882 54.004 53.050 0.121 0.000 0.889 127 N CB 0.324 38.739 38.487 -0.120 0.000 1.449 127 N HN 0.735 nan 8.380 nan 0.000 0.442 128 Q N -0.110 119.825 119.800 0.224 0.000 2.633 128 Q HA 0.459 4.800 4.340 0.002 0.000 0.289 128 Q C -3.360 172.669 176.000 0.048 0.000 0.940 128 Q CA -1.535 54.216 55.803 -0.088 0.000 0.785 128 Q CB 1.779 30.402 28.738 -0.192 0.000 1.467 128 Q HN -0.183 nan 8.270 nan 0.000 0.401 129 P HA 0.256 nan 4.420 nan 0.000 0.270 129 P C -0.801 176.546 177.300 0.079 0.000 1.223 129 P CA -0.096 63.049 63.100 0.075 0.000 0.785 129 P CB 0.651 32.353 31.700 0.004 0.000 0.923 130 V N 0.230 120.216 119.914 0.121 0.000 3.049 130 V HA 0.354 4.476 4.120 0.002 0.000 0.309 130 V C -0.114 176.067 176.094 0.145 0.000 1.148 130 V CA -0.711 61.673 62.300 0.141 0.000 0.990 130 V CB 2.135 34.021 31.823 0.106 0.000 1.039 130 V HN 0.429 nan 8.190 nan 0.000 0.430 131 S N 1.496 117.304 115.700 0.180 0.000 2.523 131 S HA 0.674 5.145 4.470 0.002 0.000 0.275 131 S C -0.663 174.026 174.600 0.148 0.000 1.281 131 S CA -0.179 58.124 58.200 0.172 0.000 1.050 131 S CB 0.608 63.951 63.200 0.238 0.000 0.937 131 S HN 0.551 nan 8.310 nan 0.000 0.492 132 V N 5.089 125.072 119.914 0.114 0.000 3.049 132 V HA 0.635 4.757 4.120 0.002 0.000 0.309 132 V C -0.371 175.765 176.094 0.071 0.000 1.148 132 V CA -0.676 61.677 62.300 0.089 0.000 0.990 132 V CB 2.346 34.232 31.823 0.104 0.000 1.039 132 V HN 0.836 nan 8.190 nan 0.000 0.430 133 V N 2.969 122.917 119.914 0.056 0.000 3.019 133 V HA 0.983 5.104 4.120 0.002 0.000 0.317 133 V C -0.817 175.289 176.094 0.020 0.000 1.094 133 V CA -0.545 61.775 62.300 0.033 0.000 1.000 133 V CB 1.655 33.499 31.823 0.035 0.000 1.060 133 V HN 1.067 nan 8.190 nan 0.000 0.443 134 L N -0.366 120.850 121.223 -0.013 0.000 2.816 134 L HA 0.656 4.997 4.340 0.002 0.000 0.262 134 L C -0.768 176.035 176.870 -0.112 0.000 1.106 134 L CA -0.766 54.040 54.840 -0.056 0.000 0.973 134 L CB 1.521 43.529 42.059 -0.084 0.000 1.570 134 L HN 0.886 nan 8.230 nan 0.000 0.379 135 Q N -0.058 119.634 119.800 -0.180 0.000 2.333 135 Q HA 0.784 5.126 4.340 0.002 0.000 0.268 135 Q C -0.646 175.092 176.000 -0.436 0.000 1.007 135 Q CA 0.051 55.745 55.803 -0.182 0.000 0.810 135 Q CB 1.980 30.690 28.738 -0.048 0.000 1.264 135 Q HN 0.980 nan 8.270 nan 0.000 0.452 136 A N 3.022 125.589 122.820 -0.422 0.000 2.551 136 A HA 0.356 4.677 4.320 0.002 0.000 0.252 136 A C 1.386 178.970 177.584 0.000 0.000 1.199 136 A CA 0.670 52.402 52.037 -0.508 0.000 0.972 136 A CB 0.281 18.822 19.000 -0.766 0.000 1.153 136 A HN 0.787 nan 8.150 nan 0.000 0.559 137 A N 0.362 123.188 122.820 0.011 0.000 2.084 137 A HA 0.238 4.560 4.320 0.002 0.000 0.221 137 A C 1.496 179.148 177.584 0.113 0.000 1.161 137 A CA 1.340 53.420 52.037 0.072 0.000 0.653 137 A CB -0.835 18.197 19.000 0.054 0.000 0.802 137 A HN 0.834 nan 8.150 nan 0.000 0.457 138 G N -1.589 107.298 108.800 0.146 0.000 2.476 138 G HA2 0.404 4.365 3.960 0.002 0.000 0.269 138 G HA3 0.404 4.365 3.960 0.002 0.000 0.269 138 G C 0.661 175.712 174.900 0.250 0.000 1.195 138 G CA -0.451 44.762 45.100 0.189 0.000 0.843 138 G HN 0.236 nan 8.290 nan 0.000 0.545 139 K N 0.446 120.969 120.400 0.205 0.000 2.097 139 K HA -0.096 4.225 4.320 0.002 0.000 0.206 139 K C 1.557 178.314 176.600 0.262 0.000 1.049 139 K CA 1.329 57.738 56.287 0.203 0.000 0.933 139 K CB 0.015 32.602 32.500 0.144 0.000 0.717 139 K HN 0.558 nan 8.250 nan 0.000 0.442 140 D N 0.455 121.038 120.400 0.304 0.000 2.097 140 D HA -0.161 4.481 4.640 0.002 0.000 0.195 140 D C 1.879 178.471 176.300 0.487 0.000 0.989 140 D CA 1.034 55.269 54.000 0.392 0.000 0.827 140 D CB -0.226 40.819 40.800 0.409 0.000 0.966 140 D HN 0.086 nan 8.370 nan 0.000 0.456 141 F N 1.947 122.085 119.950 0.313 0.000 2.102 141 F HA -0.170 4.358 4.527 0.002 0.000 0.298 141 F C 2.638 178.677 175.800 0.398 0.000 1.105 141 F CA 1.409 59.466 58.000 0.095 0.000 1.239 141 F CB -0.111 38.906 39.000 0.028 0.000 0.991 141 F HN -0.129 nan 8.300 nan 0.000 0.474 142 Q N -0.030 120.148 119.800 0.630 0.000 2.096 142 Q HA -0.190 4.151 4.340 0.002 0.000 0.204 142 Q C 2.003 178.301 176.000 0.496 0.000 0.982 142 Q CA 1.726 57.903 55.803 0.622 0.000 0.850 142 Q CB -0.295 28.662 28.738 0.364 0.000 0.901 142 Q HN 0.466 nan 8.270 nan 0.000 0.422 143 L N -0.078 121.332 121.223 0.312 0.000 2.592 143 L HA 0.101 4.442 4.340 0.002 0.000 0.227 143 L C 0.698 177.601 176.870 0.054 0.000 1.127 143 L CA -0.562 54.381 54.840 0.172 0.000 0.884 143 L CB -0.276 41.866 42.059 0.138 0.000 1.065 143 L HN 0.214 nan 8.230 nan 0.000 0.457 144 Y N 1.995 122.222 120.300 -0.122 0.000 2.741 144 Y HA -0.160 4.391 4.550 0.002 0.000 0.351 144 Y C 1.145 176.748 175.900 -0.495 0.000 1.274 144 Y CA 0.539 58.434 58.100 -0.341 0.000 1.482 144 Y CB 0.281 38.316 38.460 -0.707 0.000 1.357 144 Y HN 0.038 nan 8.280 nan 0.000 0.657 145 R N 1.566 121.182 120.500 -1.473 0.000 2.476 145 R HA 0.333 4.674 4.340 0.002 0.000 0.299 145 R C -0.856 174.867 176.300 -0.962 0.000 0.699 145 R CA 0.518 55.974 56.100 -1.074 0.000 0.932 145 R CB -0.301 29.703 30.300 -0.494 0.000 1.512 145 R HN 1.247 nan 8.270 nan 0.000 0.557 146 G N -0.364 107.584 108.800 -1.420 0.000 2.402 146 G HA2 0.363 4.324 3.960 0.002 0.000 0.666 146 G HA3 0.363 4.324 3.960 0.002 0.000 0.666 146 G C -0.077 174.747 174.900 -0.127 0.000 1.402 146 G CA -0.314 44.464 45.100 -0.536 0.000 0.920 146 G HN 0.793 nan 8.290 nan 0.000 0.651 147 G N -0.870 107.947 108.800 0.028 0.000 2.757 147 G HA2 0.199 4.160 3.960 0.002 0.000 0.638 147 G HA3 0.199 4.160 3.960 0.002 0.000 0.638 147 G C -0.064 174.951 174.900 0.191 0.000 1.344 147 G CA -0.235 44.916 45.100 0.086 0.000 0.855 147 G HN 1.578 nan 8.290 nan 0.000 0.537 148 I N 0.710 121.358 120.570 0.129 0.000 2.379 148 I HA 0.300 4.471 4.170 0.002 0.000 0.290 148 I C 0.582 176.801 176.117 0.169 0.000 1.063 148 I CA -0.288 61.093 61.300 0.135 0.000 1.351 148 I CB 0.592 38.659 38.000 0.111 0.000 1.410 148 I HN 0.443 nan 8.210 nan 0.000 0.505 149 F N 7.925 127.858 119.950 -0.028 0.000 2.456 149 F HA 0.222 4.750 4.527 0.002 0.000 0.358 149 F C 0.887 176.685 175.800 -0.002 0.000 1.095 149 F CA -0.106 57.851 58.000 -0.073 0.000 1.216 149 F CB 1.020 39.815 39.000 -0.342 0.000 1.125 149 F HN 0.296 nan 8.300 nan 0.000 0.549 150 V N 2.594 122.157 119.914 -0.585 0.000 3.539 150 V HA 0.775 4.896 4.120 0.002 0.000 0.262 150 V C 0.653 176.370 176.094 -0.628 0.000 1.381 150 V CA 0.653 62.705 62.300 -0.413 0.000 1.060 150 V CB -0.097 31.605 31.823 -0.202 0.000 0.842 150 V HN 1.279 nan 8.190 nan 0.000 0.445 151 G N 1.137 109.262 108.800 -1.124 0.000 2.302 151 G HA2 0.211 4.173 3.960 0.002 0.000 0.264 151 G HA3 0.211 4.173 3.960 0.002 0.000 0.264 151 G C -3.124 171.557 174.900 -0.365 0.000 1.335 151 G CA -0.124 44.553 45.100 -0.706 0.000 0.982 151 G HN 0.413 nan 8.290 nan 0.000 0.473 152 P HA 0.570 nan 4.420 nan 0.000 0.277 152 P C -0.144 177.202 177.300 0.076 0.000 1.240 152 P CA 0.320 63.400 63.100 -0.034 0.000 0.798 152 P CB 1.132 32.834 31.700 0.005 0.000 0.979 153 c N -1.099 117.547 118.600 0.077 0.000 3.283 153 c HA 0.739 5.310 4.570 0.002 0.000 0.359 153 c C 0.647 174.787 174.090 0.083 0.000 1.160 153 c CA -0.404 56.007 56.329 0.135 0.000 1.232 153 c CB 1.252 43.914 42.510 0.253 0.000 1.571 153 c HN 0.721 nan 8.230 nan 0.000 0.522 154 G N 1.204 110.050 108.800 0.077 0.000 2.514 154 G HA2 0.466 4.427 3.960 0.002 0.000 0.245 154 G HA3 0.466 4.427 3.960 0.002 0.000 0.245 154 G C 0.459 175.404 174.900 0.075 0.000 1.488 154 G CA 0.443 45.581 45.100 0.064 0.000 1.063 154 G HN 1.382 nan 8.290 nan 0.000 0.557 155 N N -1.085 117.671 118.700 0.092 0.000 2.305 155 N HA 0.045 4.787 4.740 0.002 0.000 0.248 155 N C -0.465 175.098 175.510 0.089 0.000 1.290 155 N CA -0.263 52.861 53.050 0.122 0.000 0.873 155 N CB 0.719 39.360 38.487 0.256 0.000 1.261 155 N HN 0.303 nan 8.380 nan 0.000 0.504 156 K N 1.901 122.339 120.400 0.063 0.000 2.180 156 K HA 0.172 4.494 4.320 0.002 0.000 0.250 156 K C 0.431 177.049 176.600 0.030 0.000 1.135 156 K CA -0.454 55.862 56.287 0.048 0.000 1.037 156 K CB 1.248 33.775 32.500 0.046 0.000 1.624 156 K HN 0.140 nan 8.250 nan 0.000 0.382 157 V N 0.245 120.175 119.914 0.026 0.000 2.585 157 V HA 0.011 4.132 4.120 0.002 0.000 0.296 157 V C 0.365 176.471 176.094 0.020 0.000 1.035 157 V CA 0.149 62.457 62.300 0.012 0.000 1.084 157 V CB 0.644 32.474 31.823 0.012 0.000 0.953 157 V HN 0.695 nan 8.190 nan 0.000 0.483 158 D N 2.230 122.646 120.400 0.026 0.000 3.118 158 D HA 0.104 4.746 4.640 0.002 0.000 0.222 158 D C 0.705 177.063 176.300 0.096 0.000 1.470 158 D CA 0.374 54.410 54.000 0.059 0.000 1.347 158 D CB -0.578 40.264 40.800 0.070 0.000 1.221 158 D HN 0.714 nan 8.370 nan 0.000 0.326 159 H N 1.045 120.099 119.070 -0.027 0.000 2.948 159 H HA 0.511 5.068 4.556 0.002 0.000 0.351 159 H C -0.659 174.651 175.328 -0.030 0.000 1.079 159 H CA 0.585 56.616 56.048 -0.029 0.000 1.407 159 H CB 0.634 30.303 29.762 -0.154 0.000 1.373 159 H HN 0.383 nan 8.280 nan 0.000 0.605 160 A N 4.152 126.766 122.820 -0.343 0.000 2.350 160 A HA 0.690 5.012 4.320 0.002 0.000 0.324 160 A C -0.842 176.552 177.584 -0.317 0.000 1.118 160 A CA 0.077 52.006 52.037 -0.180 0.000 0.783 160 A CB 0.862 19.852 19.000 -0.018 0.000 1.236 160 A HN 0.808 nan 8.150 nan 0.000 0.457 161 V N -2.549 117.293 119.914 -0.120 0.000 3.130 161 V HA 0.985 5.107 4.120 0.002 0.000 0.308 161 V C -0.245 175.857 176.094 0.013 0.000 1.413 161 V CA -0.488 61.761 62.300 -0.085 0.000 1.053 161 V CB 1.011 32.803 31.823 -0.052 0.000 1.075 161 V HN 2.064 nan 8.190 nan 0.000 0.465 162 A N 0.005 122.846 122.820 0.035 0.000 2.374 162 A HA 1.014 5.335 4.320 0.002 0.000 0.317 162 A C -0.098 177.564 177.584 0.130 0.000 1.094 162 A CA -0.347 51.740 52.037 0.084 0.000 0.765 162 A CB 1.553 20.599 19.000 0.076 0.000 1.268 162 A HN 2.440 nan 8.150 nan 0.000 0.438 163 A N 1.247 124.161 122.820 0.157 0.000 2.256 163 A HA 0.536 4.857 4.320 0.002 0.000 0.317 163 A C 0.451 178.181 177.584 0.244 0.000 1.318 163 A CA 0.060 52.217 52.037 0.200 0.000 0.894 163 A CB 0.167 19.278 19.000 0.186 0.000 1.165 163 A HN 1.946 nan 8.150 nan 0.000 0.525 164 V N 0.538 120.627 119.914 0.291 0.000 3.214 164 V HA 0.678 4.799 4.120 0.002 0.000 0.330 164 V C 0.488 176.766 176.094 0.305 0.000 1.403 164 V CA 0.443 62.971 62.300 0.382 0.000 1.143 164 V CB -0.698 31.354 31.823 0.382 0.000 1.098 164 V HN 1.653 nan 8.190 nan 0.000 0.463 165 G N -0.010 108.904 108.800 0.190 0.000 2.320 165 G HA2 0.511 4.472 3.960 0.002 0.000 0.297 165 G HA3 0.511 4.472 3.960 0.002 0.000 0.297 165 G C -1.566 173.396 174.900 0.103 0.000 1.344 165 G CA -0.024 45.075 45.100 -0.002 0.000 0.851 165 G HN 1.266 nan 8.290 nan 0.000 0.567 166 Y N -2.296 117.987 120.300 -0.029 0.000 2.750 166 Y HA 0.891 5.443 4.550 0.002 0.000 0.335 166 Y C 0.066 175.680 175.900 -0.476 0.000 1.252 166 Y CA -1.025 56.936 58.100 -0.232 0.000 1.064 166 Y CB 0.928 39.269 38.460 -0.199 0.000 1.321 166 Y HN 1.761 nan 8.280 nan 0.000 0.451 167 G N -0.525 107.910 108.800 -0.608 0.000 2.721 167 G HA2 0.542 4.503 3.960 0.002 0.000 0.296 167 G HA3 0.542 4.503 3.960 0.002 0.000 0.296 167 G C -2.648 171.877 174.900 -0.625 0.000 1.383 167 G CA -1.340 43.307 45.100 -0.756 0.000 0.788 167 G HN 0.467 nan 8.290 nan 0.000 0.500 168 P HA -0.168 nan 4.420 nan 0.000 0.216 168 P C 0.611 177.796 177.300 -0.193 0.000 1.167 168 P CA 1.947 64.856 63.100 -0.318 0.000 0.914 168 P CB 0.050 31.619 31.700 -0.219 0.000 0.793 169 N N -1.910 116.735 118.700 -0.093 0.000 2.416 169 N HA 0.064 4.806 4.740 0.002 0.000 0.267 169 N C -0.415 175.176 175.510 0.135 0.000 1.294 169 N CA -0.751 52.309 53.050 0.017 0.000 0.891 169 N CB -0.166 38.366 38.487 0.074 0.000 1.238 169 N HN 0.300 nan 8.380 nan 0.000 0.508 170 Y N -2.259 118.079 120.300 0.063 0.000 2.624 170 Y HA 0.636 5.187 4.550 0.002 0.000 0.334 170 Y C -1.888 174.098 175.900 0.143 0.000 1.155 170 Y CA -1.470 56.693 58.100 0.105 0.000 1.046 170 Y CB 0.972 39.502 38.460 0.115 0.000 1.316 170 Y HN -0.136 nan 8.280 nan 0.000 0.457 171 I N 3.618 124.390 120.570 0.338 0.000 2.410 171 I HA 0.262 4.434 4.170 0.002 0.000 0.286 171 I C -1.169 175.201 176.117 0.421 0.000 1.009 171 I CA -1.035 60.447 61.300 0.304 0.000 1.111 171 I CB 1.713 39.860 38.000 0.245 0.000 1.262 171 I HN 0.674 nan 8.210 nan 0.000 0.443 172 L N 8.773 130.270 121.223 0.457 0.000 2.418 172 L HA 0.319 4.660 4.340 0.002 0.000 0.274 172 L C -0.642 176.430 176.870 0.336 0.000 1.135 172 L CA 0.620 55.704 54.840 0.406 0.000 0.870 172 L CB 0.060 42.346 42.059 0.379 0.000 1.154 172 L HN 0.284 nan 8.230 nan 0.000 0.462 173 I N 5.297 126.061 120.570 0.324 0.000 2.465 173 I HA 0.329 4.500 4.170 0.002 0.000 0.291 173 I C -0.108 176.147 176.117 0.231 0.000 1.014 173 I CA -0.671 60.784 61.300 0.258 0.000 1.093 173 I CB 1.614 39.734 38.000 0.201 0.000 1.267 173 I HN 0.604 nan 8.210 nan 0.000 0.431 174 K N 5.126 125.583 120.400 0.095 0.000 2.263 174 K HA 0.339 4.661 4.320 0.002 0.000 0.272 174 K C -0.636 175.857 176.600 -0.177 0.000 1.033 174 K CA -0.315 55.831 56.287 -0.234 0.000 0.884 174 K CB 0.861 33.281 32.500 -0.133 0.000 1.107 174 K HN 0.588 nan 8.250 nan 0.000 0.460 175 N N 1.297 119.852 118.700 -0.243 0.000 2.404 175 N HA 0.199 4.941 4.740 0.002 0.000 0.297 175 N C -1.047 174.280 175.510 -0.306 0.000 1.163 175 N CA -0.718 52.154 53.050 -0.297 0.000 0.864 175 N CB 1.729 39.917 38.487 -0.498 0.000 1.247 175 N HN 0.451 nan 8.380 nan 0.000 0.510 176 S N 1.009 116.513 115.700 -0.326 0.000 2.694 176 S HA 0.277 4.748 4.470 0.002 0.000 0.211 176 S C -0.637 173.965 174.600 0.002 0.000 1.328 176 S CA -0.693 57.366 58.200 -0.235 0.000 1.236 176 S CB -0.629 62.302 63.200 -0.448 0.000 1.121 176 S HN 0.579 nan 8.310 nan 0.000 0.517 177 W N 1.640 122.736 121.300 -0.340 0.000 2.599 177 W HA 0.571 5.233 4.660 0.004 0.000 0.396 177 W C 1.048 177.468 176.519 -0.164 0.000 0.944 177 W CA -0.505 56.632 57.345 -0.347 0.000 2.042 177 W CB -0.197 28.862 29.460 -0.669 0.000 1.184 177 W HN 0.850 nan 8.180 nan 0.000 0.604 178 G N 0.576 109.434 108.800 0.095 0.000 2.685 178 G HA2 -0.225 3.736 3.960 0.002 0.000 0.387 178 G HA3 -0.225 3.736 3.960 0.002 0.000 0.387 178 G C 0.658 175.650 174.900 0.154 0.000 1.324 178 G CA 0.037 45.199 45.100 0.102 0.000 0.878 178 G HN 0.198 nan 8.290 nan 0.000 0.527 179 T N -2.689 111.950 114.554 0.143 0.000 3.069 179 T HA 0.462 4.813 4.350 0.002 0.000 0.252 179 T C 1.640 176.438 174.700 0.162 0.000 1.053 179 T CA 1.313 63.509 62.100 0.160 0.000 0.964 179 T CB 0.763 69.706 68.868 0.125 0.000 1.005 179 T HN 1.868 nan 8.240 nan 0.000 0.532 180 G N 0.864 109.768 108.800 0.173 0.000 3.814 180 G HA2 0.436 4.397 3.960 0.002 0.000 0.293 180 G HA3 0.436 4.397 3.960 0.002 0.000 0.293 180 G C -0.839 174.196 174.900 0.225 0.000 1.243 180 G CA -0.862 44.325 45.100 0.144 0.000 1.053 180 G HN 0.555 nan 8.290 nan 0.000 0.562 181 W N 0.161 121.482 121.300 0.034 0.000 3.274 181 W HA 0.499 5.160 4.660 0.002 0.000 0.327 181 W C 0.663 177.186 176.519 0.006 0.000 1.172 181 W CA 0.244 57.611 57.345 0.036 0.000 1.217 181 W CB 1.180 30.724 29.460 0.139 0.000 1.376 181 W HN 0.713 nan 8.180 nan 0.000 0.507 182 G N 3.336 111.591 108.800 -0.908 0.000 2.575 182 G HA2 -0.314 3.647 3.960 0.002 0.000 0.267 182 G HA3 -0.314 3.647 3.960 0.002 0.000 0.267 182 G C -0.305 174.380 174.900 -0.358 0.000 1.264 182 G CA 0.212 44.734 45.100 -0.964 0.000 0.935 182 G HN 0.743 nan 8.290 nan 0.000 0.568 183 E N 1.906 122.038 120.200 -0.112 0.000 1.802 183 E HA 0.333 4.684 4.350 0.002 0.000 0.265 183 E C 0.405 177.105 176.600 0.166 0.000 1.168 183 E CA 0.354 56.758 56.400 0.006 0.000 1.033 183 E CB -0.746 28.977 29.700 0.038 0.000 1.095 183 E HN 0.551 nan 8.360 nan 0.000 0.436 184 N N 1.675 120.451 118.700 0.127 0.000 2.740 184 N HA -0.264 4.477 4.740 0.002 0.000 0.248 184 N C 0.697 176.396 175.510 0.315 0.000 1.062 184 N CA 0.111 53.278 53.050 0.196 0.000 0.704 184 N CB -0.757 37.835 38.487 0.175 0.000 0.968 184 N HN 0.793 nan 8.380 nan 0.000 0.547 185 G N -2.425 106.569 108.800 0.324 0.000 2.195 185 G HA2 -0.347 3.615 3.960 0.002 0.000 0.246 185 G HA3 -0.347 3.615 3.960 0.002 0.000 0.246 185 G C -0.161 174.891 174.900 0.253 0.000 0.984 185 G CA 0.345 45.646 45.100 0.334 0.000 0.633 185 G HN 0.441 nan 8.290 nan 0.000 0.525 186 Y N -0.395 120.069 120.300 0.274 0.000 2.453 186 Y HA 0.798 5.349 4.550 0.003 0.000 0.326 186 Y C 0.524 176.561 175.900 0.230 0.000 1.186 186 Y CA -0.865 57.379 58.100 0.239 0.000 1.200 186 Y CB 1.622 40.166 38.460 0.140 0.000 1.247 186 Y HN 0.237 nan 8.280 nan 0.000 0.482 187 I N 1.666 122.432 120.570 0.328 0.000 2.607 187 I HA 0.449 4.620 4.170 0.002 0.000 0.290 187 I C -1.218 174.948 176.117 0.081 0.000 1.129 187 I CA -0.851 60.492 61.300 0.072 0.000 1.042 187 I CB 1.285 39.142 38.000 -0.238 0.000 1.242 187 I HN 0.586 nan 8.210 nan 0.000 0.421 188 R N 7.659 128.177 120.500 0.031 0.000 2.280 188 R HA 0.517 4.858 4.340 0.002 0.000 0.326 188 R C -0.872 175.512 176.300 0.140 0.000 1.080 188 R CA -0.519 55.639 56.100 0.097 0.000 1.002 188 R CB 0.799 31.040 30.300 -0.099 0.000 1.136 188 R HN 0.537 nan 8.270 nan 0.000 0.509 189 I N 2.775 123.467 120.570 0.204 0.000 2.395 189 I HA 0.086 4.258 4.170 0.002 0.000 0.289 189 I C 0.756 177.022 176.117 0.249 0.000 1.023 189 I CA -0.185 61.261 61.300 0.243 0.000 1.350 189 I CB 0.957 39.110 38.000 0.254 0.000 1.409 189 I HN 0.287 nan 8.210 nan 0.000 0.507 190 K N 7.240 127.758 120.400 0.197 0.000 2.382 190 K HA 0.244 4.566 4.320 0.002 0.000 0.275 190 K C -0.219 176.460 176.600 0.132 0.000 1.009 190 K CA -0.222 56.160 56.287 0.159 0.000 0.970 190 K CB 0.737 33.294 32.500 0.094 0.000 0.934 190 K HN 0.694 nan 8.250 nan 0.000 0.479 191 R N 0.677 121.246 120.500 0.114 0.000 2.950 191 R HA 0.557 4.899 4.340 0.002 0.000 0.253 191 R C 0.125 176.463 176.300 0.063 0.000 1.168 191 R CA -0.326 55.843 56.100 0.116 0.000 1.014 191 R CB 0.753 31.116 30.300 0.104 0.000 1.228 191 R HN 0.644 nan 8.270 nan 0.000 0.487 192 G N -0.163 108.677 108.800 0.067 0.000 2.198 192 G HA2 -0.290 3.671 3.960 0.002 0.000 0.257 192 G HA3 -0.290 3.671 3.960 0.002 0.000 0.257 192 G C 0.398 175.313 174.900 0.025 0.000 1.042 192 G CA 0.586 45.702 45.100 0.027 0.000 0.791 192 G HN 0.901 nan 8.290 nan 0.000 0.502 193 T N -2.993 111.583 114.554 0.037 0.000 3.105 193 T HA 0.476 4.828 4.350 0.002 0.000 0.253 193 T C 2.326 177.036 174.700 0.016 0.000 1.047 193 T CA 1.326 63.436 62.100 0.016 0.000 0.944 193 T CB 0.647 69.517 68.868 0.004 0.000 1.016 193 T HN 2.078 nan 8.240 nan 0.000 0.544 194 G N 2.165 110.987 108.800 0.036 0.000 2.377 194 G HA2 -0.358 3.603 3.960 0.002 0.000 0.250 194 G HA3 -0.358 3.603 3.960 0.002 0.000 0.250 194 G C 0.259 175.189 174.900 0.049 0.000 1.039 194 G CA 0.122 45.243 45.100 0.036 0.000 0.625 194 G HN 0.768 nan 8.290 nan 0.000 0.526 195 N N 1.628 120.346 118.700 0.030 0.000 2.386 195 N HA 0.189 4.931 4.740 0.002 0.000 0.273 195 N C 1.817 177.399 175.510 0.120 0.000 1.331 195 N CA 1.039 54.095 53.050 0.011 0.000 0.891 195 N CB 0.747 39.212 38.487 -0.037 0.000 1.139 195 N HN 0.685 nan 8.380 nan 0.000 0.487 196 S N 3.841 119.635 115.700 0.157 0.000 2.442 196 S HA -0.131 4.340 4.470 0.002 0.000 0.236 196 S C 1.348 176.279 174.600 0.552 0.000 1.007 196 S CA 0.696 59.094 58.200 0.330 0.000 0.965 196 S CB -0.312 63.048 63.200 0.267 0.000 0.773 196 S HN 0.609 nan 8.310 nan 0.000 0.504 197 Y N 2.491 122.845 120.300 0.091 0.000 2.475 197 Y HA 0.388 4.939 4.550 0.002 0.000 0.289 197 Y C 1.773 177.521 175.900 -0.254 0.000 1.121 197 Y CA -0.566 57.583 58.100 0.082 0.000 1.257 197 Y CB -0.947 37.521 38.460 0.012 0.000 1.026 197 Y HN 0.502 nan 8.280 nan 0.000 0.555 198 G N 0.023 108.583 108.800 -0.400 0.000 2.722 198 G HA2 -0.156 3.806 3.960 0.002 0.000 0.686 198 G HA3 -0.156 3.806 3.960 0.002 0.000 0.686 198 G C -0.649 174.015 174.900 -0.393 0.000 1.282 198 G CA -0.632 43.791 45.100 -1.128 0.000 0.817 198 G HN 0.056 nan 8.290 nan 0.000 0.605 199 V N 2.139 121.906 119.914 -0.245 0.000 2.694 199 V HA 0.210 4.331 4.120 0.002 0.000 0.306 199 V C 2.143 178.242 176.094 0.009 0.000 1.054 199 V CA 0.848 63.114 62.300 -0.055 0.000 1.161 199 V CB 0.390 32.226 31.823 0.020 0.000 0.916 199 V HN 2.129 nan 8.190 nan 0.000 0.490 200 c N 2.754 121.394 118.600 0.067 0.000 4.498 200 c HA -0.224 4.347 4.570 0.002 0.000 0.286 200 c C 1.727 175.842 174.090 0.041 0.000 1.663 200 c CA 1.167 57.554 56.329 0.097 0.000 1.923 200 c CB -2.113 40.511 42.510 0.189 0.000 1.883 200 c HN 2.011 nan 8.230 nan 0.000 0.696 201 G N -1.642 107.165 108.800 0.012 0.000 2.184 201 G HA2 -0.181 3.780 3.960 0.002 0.000 0.206 201 G HA3 -0.181 3.780 3.960 0.002 0.000 0.206 201 G C 0.371 175.258 174.900 -0.022 0.000 0.995 201 G CA 0.364 45.475 45.100 0.019 0.000 0.651 201 G HN 0.930 nan 8.290 nan 0.000 0.511 202 L N 0.051 121.234 121.223 -0.067 0.000 2.468 202 L HA -0.029 4.313 4.340 0.002 0.000 0.225 202 L C 1.634 178.651 176.870 0.245 0.000 1.139 202 L CA 1.874 56.729 54.840 0.025 0.000 0.792 202 L CB -0.365 41.704 42.059 0.018 0.000 0.916 202 L HN 0.488 nan 8.230 nan 0.000 0.446 203 Y N -2.820 117.487 120.300 0.012 0.000 2.641 203 Y HA 0.277 4.828 4.550 0.002 0.000 0.248 203 Y C 2.070 177.805 175.900 -0.274 0.000 1.170 203 Y CA -0.216 57.838 58.100 -0.077 0.000 1.201 203 Y CB -1.340 37.120 38.460 -0.000 0.000 1.232 203 Y HN 0.004 nan 8.280 nan 0.000 0.537 204 T N -0.224 114.270 114.554 -0.101 0.000 2.951 204 T HA -0.011 4.340 4.350 0.002 0.000 0.268 204 T C 0.584 175.073 174.700 -0.350 0.000 1.073 204 T CA 1.337 63.259 62.100 -0.297 0.000 1.134 204 T CB -0.169 68.652 68.868 -0.079 0.000 0.884 204 T HN 0.287 nan 8.240 nan 0.000 0.479 205 S N 0.278 115.837 115.700 -0.235 0.000 2.616 205 S HA 0.580 5.051 4.470 0.002 0.000 0.276 205 S C -1.113 173.289 174.600 -0.329 0.000 1.159 205 S CA -0.949 57.074 58.200 -0.295 0.000 1.000 205 S CB 1.808 64.969 63.200 -0.066 0.000 1.117 205 S HN 0.026 nan 8.310 nan 0.000 0.464 206 S N 2.397 117.722 115.700 -0.625 0.000 2.614 206 S HA 0.835 5.307 4.470 0.002 0.000 0.288 206 S C -1.351 172.886 174.600 -0.606 0.000 1.137 206 S CA -0.589 57.371 58.200 -0.401 0.000 0.992 206 S CB 0.533 63.627 63.200 -0.176 0.000 1.026 206 S HN 0.614 nan 8.310 nan 0.000 0.486 207 F N 1.958 122.004 119.950 0.159 0.000 2.603 207 F HA 0.745 5.273 4.527 0.002 0.000 0.317 207 F C -0.603 175.341 175.800 0.241 0.000 1.066 207 F CA -0.998 57.096 58.000 0.158 0.000 0.941 207 F CB 1.520 40.592 39.000 0.120 0.000 1.291 207 F HN 0.655 nan 8.300 nan 0.000 0.472 208 Y N -0.541 119.898 120.300 0.231 0.000 2.581 208 Y HA 0.746 5.297 4.550 0.002 0.000 0.337 208 Y C -3.458 172.483 175.900 0.069 0.000 1.108 208 Y CA -3.394 54.775 58.100 0.114 0.000 1.033 208 Y CB 1.179 39.680 38.460 0.069 0.000 1.318 208 Y HN 0.251 nan 8.280 nan 0.000 0.459 209 P HA 0.245 nan 4.420 nan 0.000 0.285 209 P C -0.765 176.542 177.300 0.011 0.000 1.259 209 P CA -0.218 62.864 63.100 -0.029 0.000 0.794 209 P CB 2.314 33.987 31.700 -0.045 0.000 0.940 210 V N 4.009 123.891 119.914 -0.053 0.000 2.509 210 V HA 0.377 4.498 4.120 0.002 0.000 0.284 210 V C 0.505 176.583 176.094 -0.026 0.000 1.047 210 V CA 0.070 62.364 62.300 -0.010 0.000 0.952 210 V CB 0.840 32.638 31.823 -0.041 0.000 0.988 210 V HN 0.550 nan 8.190 nan 0.000 0.469 211 K N 3.753 124.148 120.400 -0.008 0.000 2.761 211 K HA 0.391 4.712 4.320 0.002 0.000 0.257 211 K C -0.396 176.197 176.600 -0.012 0.000 1.053 211 K CA -0.250 56.020 56.287 -0.028 0.000 1.035 211 K CB 0.462 32.934 32.500 -0.047 0.000 1.267 211 K HN 0.695 nan 8.250 nan 0.000 0.505 212 N N 0.000 118.695 118.700 -0.009 0.000 1.763 212 N HA 0.000 4.741 4.740 0.002 0.000 0.220 212 N CA 0.000 53.051 53.050 0.001 0.000 0.885 212 N CB 0.000 38.488 38.487 0.001 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667