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 3ofr_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEEML DATA SEQUENCE A 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.628 32.600 0.046 0.000 1.302 2 E N 5.212 125.392 120.200 -0.033 0.000 2.244 2 E HA 0.447 4.797 4.350 0.000 0.000 0.260 2 E C -1.380 175.175 176.600 -0.075 0.000 0.884 2 E CA -0.491 55.878 56.400 -0.052 0.000 0.777 2 E CB 2.387 32.068 29.700 -0.032 0.000 1.197 2 E HN 0.772 nan 8.360 nan 0.000 0.416 3 L N 2.954 124.108 121.223 -0.114 0.000 2.261 3 L HA 0.234 4.574 4.340 0.000 0.000 0.289 3 L C 0.197 177.016 176.870 -0.086 0.000 1.059 3 L CA -0.780 53.981 54.840 -0.131 0.000 0.816 3 L CB 1.149 43.074 42.059 -0.222 0.000 1.191 3 L HN 0.197 nan 8.230 nan 0.000 0.431 4 V N 6.013 125.890 119.914 -0.062 0.000 2.434 4 V HA -0.067 4.053 4.120 0.000 0.000 0.281 4 V C 0.776 176.846 176.094 -0.040 0.000 1.005 4 V CA 0.062 62.336 62.300 -0.042 0.000 1.089 4 V CB 0.599 32.404 31.823 -0.030 0.000 0.978 4 V HN 0.501 nan 8.190 nan 0.000 0.474 5 L N 7.138 128.339 121.223 -0.036 0.000 2.638 5 L HA 0.022 4.362 4.340 0.000 0.000 0.273 5 L C 1.600 178.461 176.870 -0.016 0.000 1.147 5 L CA 0.471 55.295 54.840 -0.026 0.000 0.941 5 L CB -0.151 41.895 42.059 -0.021 0.000 1.251 5 L HN 0.776 nan 8.230 nan 0.000 0.479 6 K N 2.668 123.062 120.400 -0.011 0.000 2.552 6 K HA -0.364 3.956 4.320 0.000 0.000 0.190 6 K C 1.216 177.813 176.600 -0.005 0.000 0.671 6 K CA 2.817 59.102 56.287 -0.003 0.000 0.868 6 K CB -0.224 32.282 32.500 0.009 0.000 0.308 6 K HN 0.895 nan 8.250 nan 0.000 1.037 7 D N -0.016 120.382 120.400 -0.003 0.000 2.128 7 D HA -0.075 4.565 4.640 0.000 0.000 0.213 7 D C 0.909 177.203 176.300 -0.009 0.000 0.983 7 D CA 1.155 55.152 54.000 -0.006 0.000 0.889 7 D CB -1.223 39.573 40.800 -0.007 0.000 1.018 7 D HN 0.519 nan 8.370 nan 0.000 0.448 8 A N 1.245 124.060 122.820 -0.009 0.000 3.509 8 A HA -0.114 4.206 4.320 0.000 0.000 0.283 8 A C 0.516 178.094 177.584 -0.011 0.000 2.185 8 A CA 0.465 52.496 52.037 -0.011 0.000 1.445 8 A CB -1.668 17.326 19.000 -0.011 0.000 0.794 8 A HN 0.390 nan 8.150 nan 0.000 0.560 9 Q N 1.009 120.802 119.800 -0.011 0.000 3.448 9 Q HA -0.054 4.286 4.340 0.000 0.000 0.375 9 Q C 0.517 176.509 176.000 -0.013 0.000 1.050 9 Q CA 1.463 57.259 55.803 -0.012 0.000 1.262 9 Q CB -0.180 28.552 28.738 -0.010 0.000 0.969 9 Q HN 0.672 nan 8.270 nan 0.000 0.434 10 S N 2.537 118.228 115.700 -0.016 0.000 3.640 10 S HA 0.561 5.031 4.470 0.000 0.000 0.246 10 S C -0.747 173.840 174.600 -0.021 0.000 1.133 10 S CA 0.828 59.018 58.200 -0.016 0.000 0.882 10 S CB -0.304 62.886 63.200 -0.015 0.000 1.015 10 S HN 1.891 nan 8.310 nan 0.000 0.469 11 A N 1.311 124.115 122.820 -0.027 0.000 2.435 11 A HA -0.025 4.295 4.320 0.000 0.000 0.686 11 A C 0.255 177.814 177.584 -0.041 0.000 0.138 11 A CA 0.481 52.497 52.037 -0.036 0.000 0.024 11 A CB -1.319 17.663 19.000 -0.030 0.000 3.974 11 A HN 0.720 nan 8.150 nan 0.000 0.548 12 L N 1.263 122.450 121.223 -0.060 0.000 2.467 12 L HA 0.258 4.598 4.340 0.000 0.000 0.213 12 L C 1.022 177.857 176.870 -0.058 0.000 1.053 12 L CA 2.608 57.410 54.840 -0.065 0.000 0.847 12 L CB -0.710 41.293 42.059 -0.094 0.000 1.075 12 L HN 1.638 nan 8.230 nan 0.000 0.479 13 T N 0.396 114.910 114.554 -0.067 0.000 2.058 13 T HA -0.067 4.283 4.350 0.000 0.000 0.581 13 T C -0.385 174.293 174.700 -0.036 0.000 0.892 13 T CA 0.578 62.654 62.100 -0.041 0.000 3.090 13 T CB -1.759 67.097 68.868 -0.019 0.000 1.855 13 T HN 0.343 nan 8.240 nan 0.000 0.478 14 V N -0.643 119.250 119.914 -0.035 0.000 3.074 14 V HA 0.936 5.056 4.120 0.000 0.000 0.314 14 V C 0.486 176.658 176.094 0.131 0.000 1.117 14 V CA -1.113 61.202 62.300 0.024 0.000 1.014 14 V CB 2.529 34.253 31.823 -0.164 0.000 1.057 14 V HN 0.669 nan 8.190 nan 0.000 0.438 15 S N 1.335 117.164 115.700 0.216 0.000 2.481 15 S HA 0.077 4.547 4.470 0.000 0.000 0.282 15 S C 1.095 175.813 174.600 0.196 0.000 1.243 15 S CA 0.581 58.878 58.200 0.162 0.000 1.078 15 S CB 0.220 63.487 63.200 0.112 0.000 0.916 15 S HN 1.031 nan 8.310 nan 0.000 0.495 16 E N 3.081 123.355 120.200 0.124 0.000 2.265 16 E HA -0.177 4.173 4.350 0.000 0.000 0.196 16 E C 1.889 178.535 176.600 0.076 0.000 0.996 16 E CA 1.507 57.975 56.400 0.114 0.000 0.832 16 E CB -0.056 29.686 29.700 0.070 0.000 0.756 16 E HN 0.828 nan 8.360 nan 0.000 0.491 17 T N -2.080 112.499 114.554 0.041 0.000 2.962 17 T HA -0.116 4.234 4.350 0.000 0.000 0.270 17 T C 1.867 176.537 174.700 -0.049 0.000 1.088 17 T CA 1.611 63.711 62.100 -0.000 0.000 1.127 17 T CB -0.251 68.612 68.868 -0.008 0.000 0.883 17 T HN 0.198 nan 8.240 nan 0.000 0.493 18 T N -2.435 112.066 114.554 -0.088 0.000 3.010 18 T HA 0.363 4.713 4.350 0.000 0.000 0.257 18 T C 0.693 175.092 174.700 -0.502 0.000 1.020 18 T CA -0.476 61.441 62.100 -0.305 0.000 0.938 18 T CB -0.118 68.484 68.868 -0.443 0.000 1.049 18 T HN 0.313 nan 8.240 nan 0.000 0.522 19 F N 0.207 120.159 119.950 0.004 0.000 2.880 19 F HA 0.557 5.084 4.527 0.000 0.000 0.346 19 F C 1.966 177.774 175.800 0.013 0.000 1.054 19 F CA -0.333 57.672 58.000 0.007 0.000 1.151 19 F CB 0.928 39.930 39.000 0.003 0.000 1.066 19 F HN 0.305 nan 8.300 nan 0.000 0.566 20 G N -0.141 108.756 108.800 0.160 0.000 3.274 20 G HA2 0.119 4.079 3.960 0.000 0.000 0.250 20 G HA3 0.119 4.079 3.960 0.000 0.000 0.250 20 G C 0.430 175.371 174.900 0.068 0.000 1.024 20 G CA -0.330 44.834 45.100 0.106 0.000 0.840 20 G HN 0.045 nan 8.290 nan 0.000 0.522 21 R N 1.059 121.589 120.500 0.049 0.000 2.734 21 R HA 0.111 4.451 4.340 0.000 0.000 0.266 21 R C -0.798 175.537 176.300 0.059 0.000 1.044 21 R CA -0.218 55.901 56.100 0.031 0.000 1.128 21 R CB 0.300 30.598 30.300 -0.004 0.000 1.010 21 R HN -0.040 nan 8.270 nan 0.000 0.461 22 D N 2.241 122.671 120.400 0.050 0.000 2.372 22 D HA -0.007 4.633 4.640 0.000 0.000 0.243 22 D C -0.458 175.910 176.300 0.114 0.000 1.121 22 D CA 0.105 54.153 54.000 0.079 0.000 0.898 22 D CB 0.332 41.162 40.800 0.050 0.000 1.202 22 D HN 0.285 nan 8.370 nan 0.000 0.428 23 F N 1.705 121.652 119.950 -0.006 0.000 2.495 23 F HA 0.072 4.599 4.527 0.000 0.000 0.365 23 F C 0.819 176.614 175.800 -0.009 0.000 1.090 23 F CA -0.238 57.757 58.000 -0.009 0.000 1.235 23 F CB 0.151 39.149 39.000 -0.004 0.000 1.119 23 F HN 0.194 nan 8.300 nan 0.000 0.562 24 N N 4.858 123.140 118.700 -0.697 0.000 2.936 24 N HA 0.061 4.801 4.740 0.000 0.000 0.243 24 N C 0.986 176.048 175.510 -0.746 0.000 1.149 24 N CA -0.183 52.550 53.050 -0.527 0.000 0.914 24 N CB 0.292 38.596 38.487 -0.305 0.000 1.179 24 N HN 0.872 nan 8.380 nan 0.000 0.502 25 E N 2.533 122.379 120.200 -0.591 0.000 2.097 25 E HA -0.262 4.088 4.350 0.000 0.000 0.196 25 E C 1.661 178.184 176.600 -0.129 0.000 1.000 25 E CA 1.517 57.752 56.400 -0.274 0.000 0.804 25 E CB 0.085 29.866 29.700 0.134 0.000 0.740 25 E HN 0.730 nan 8.360 nan 0.000 0.454 26 A N 1.205 123.958 122.820 -0.111 0.000 1.851 26 A HA -0.204 4.116 4.320 0.000 0.000 0.216 26 A C 2.195 179.764 177.584 -0.025 0.000 1.195 26 A CA 1.612 53.616 52.037 -0.055 0.000 0.622 26 A CB -0.924 18.041 19.000 -0.058 0.000 0.831 26 A HN 0.405 nan 8.150 nan 0.000 0.444 27 L N -0.187 120.983 121.223 -0.089 0.000 2.042 27 L HA -0.121 4.219 4.340 0.000 0.000 0.210 27 L C 2.370 179.204 176.870 -0.061 0.000 1.076 27 L CA 2.454 57.251 54.840 -0.072 0.000 0.749 27 L CB -0.529 41.463 42.059 -0.112 0.000 0.893 27 L HN 0.233 nan 8.230 nan 0.000 0.432 28 V N -0.977 118.865 119.914 -0.120 0.000 2.453 28 V HA -0.269 3.851 4.120 0.000 0.000 0.247 28 V C 2.533 178.641 176.094 0.023 0.000 1.048 28 V CA 1.968 64.222 62.300 -0.076 0.000 1.049 28 V CB -0.575 31.170 31.823 -0.130 0.000 0.672 28 V HN 0.868 nan 8.190 nan 0.000 0.457 29 H N 0.392 119.444 119.070 -0.029 0.000 2.290 29 H HA -0.276 4.280 4.556 0.000 0.000 0.298 29 H C 2.307 177.644 175.328 0.016 0.000 1.087 29 H CA 2.662 58.716 56.048 0.010 0.000 1.291 29 H CB -0.266 29.503 29.762 0.012 0.000 1.369 29 H HN 0.612 nan 8.280 nan 0.000 0.492 30 Q N 0.059 119.948 119.800 0.148 0.000 2.096 30 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 30 Q C 2.262 178.271 176.000 0.015 0.000 0.982 30 Q CA 2.273 58.128 55.803 0.088 0.000 0.850 30 Q CB -0.132 28.663 28.738 0.096 0.000 0.901 30 Q HN 0.447 nan 8.270 nan 0.000 0.422 31 V N 0.783 120.711 119.914 0.024 0.000 2.358 31 V HA -0.213 3.907 4.120 0.000 0.000 0.246 31 V C 2.445 178.579 176.094 0.067 0.000 1.047 31 V CA 1.468 63.803 62.300 0.059 0.000 1.035 31 V CB -0.372 31.483 31.823 0.054 0.000 0.658 31 V HN 0.596 nan 8.190 nan 0.000 0.452 32 V N -1.218 118.697 119.914 0.002 0.000 2.261 32 V HA -0.186 3.934 4.120 0.000 0.000 0.246 32 V C 2.233 178.327 176.094 0.001 0.000 1.047 32 V CA 2.223 64.528 62.300 0.009 0.000 1.015 32 V CB -0.933 30.870 31.823 -0.033 0.000 0.642 32 V HN 0.245 nan 8.190 nan 0.000 0.446 33 V N 1.311 121.135 119.914 -0.151 0.000 2.317 33 V HA -0.316 3.804 4.120 0.000 0.000 0.251 33 V C 3.150 179.225 176.094 -0.030 0.000 1.065 33 V CA 2.757 64.963 62.300 -0.157 0.000 1.049 33 V CB -1.522 30.125 31.823 -0.294 0.000 0.651 33 V HN 0.780 nan 8.190 nan 0.000 0.450 34 A N -1.636 121.190 122.820 0.010 0.000 1.930 34 A HA -0.240 4.080 4.320 0.000 0.000 0.217 34 A C 2.109 179.733 177.584 0.067 0.000 1.175 34 A CA 1.815 53.876 52.037 0.040 0.000 0.627 34 A CB -0.715 18.318 19.000 0.056 0.000 0.815 34 A HN 0.646 nan 8.150 nan 0.000 0.443 35 Y N 0.517 120.820 120.300 0.005 0.000 2.181 35 Y HA -0.127 4.423 4.550 0.000 0.000 0.288 35 Y C 2.572 178.477 175.900 0.008 0.000 1.146 35 Y CA 1.466 59.579 58.100 0.021 0.000 1.164 35 Y CB -0.220 38.264 38.460 0.041 0.000 0.982 35 Y HN 0.312 nan 8.280 nan 0.000 0.515 36 A N 0.390 123.296 122.820 0.143 0.000 2.016 36 A HA 0.277 4.597 4.320 0.000 0.000 0.217 36 A C 1.563 179.141 177.584 -0.009 0.000 1.162 36 A CA 0.574 52.663 52.037 0.086 0.000 0.662 36 A CB -1.209 17.836 19.000 0.075 0.000 0.812 36 A HN 0.430 nan 8.150 nan 0.000 0.450 37 A N -1.709 121.100 122.820 -0.019 0.000 2.386 37 A HA 0.444 4.764 4.320 0.000 0.000 0.246 37 A C 1.693 179.247 177.584 -0.051 0.000 1.089 37 A CA 0.371 52.391 52.037 -0.028 0.000 0.790 37 A CB -0.764 18.233 19.000 -0.004 0.000 1.042 37 A HN 1.907 nan 8.150 nan 0.000 0.497 38 G N -1.130 107.665 108.800 -0.009 0.000 2.225 38 G HA2 -0.050 3.910 3.960 0.000 0.000 0.272 38 G HA3 -0.050 3.910 3.960 0.000 0.000 0.272 38 G C 0.864 175.691 174.900 -0.121 0.000 0.996 38 G CA 1.221 46.294 45.100 -0.045 0.000 0.710 38 G HN 1.991 nan 8.290 nan 0.000 0.522 39 A N -0.770 121.981 122.820 -0.115 0.000 2.275 39 A HA 0.458 4.778 4.320 0.000 0.000 0.212 39 A C 1.461 179.026 177.584 -0.031 0.000 1.201 39 A CA 0.278 52.253 52.037 -0.102 0.000 0.843 39 A CB 0.158 19.111 19.000 -0.079 0.000 0.873 39 A HN 0.464 nan 8.150 nan 0.000 0.492 40 R N 0.830 121.329 120.500 -0.003 0.000 2.459 40 R HA 0.371 4.711 4.340 0.000 0.000 0.281 40 R C -0.446 175.891 176.300 0.062 0.000 1.050 40 R CA -0.269 55.859 56.100 0.046 0.000 1.055 40 R CB 0.648 31.016 30.300 0.113 0.000 1.045 40 R HN 0.612 nan 8.270 nan 0.000 0.495 41 Q N 0.079 119.915 119.800 0.060 0.000 2.215 41 Q HA 0.440 4.780 4.340 0.000 0.000 0.256 41 Q C 0.547 176.597 176.000 0.084 0.000 0.972 41 Q CA -0.911 54.921 55.803 0.049 0.000 0.889 41 Q CB 1.286 30.039 28.738 0.025 0.000 1.281 41 Q HN 0.678 nan 8.270 nan 0.000 0.456 42 G N 0.628 109.446 108.800 0.031 0.000 2.586 42 G HA2 0.166 4.126 3.960 0.000 0.000 0.199 42 G HA3 0.166 4.126 3.960 0.000 0.000 0.199 42 G C -0.011 174.910 174.900 0.034 0.000 1.614 42 G CA 0.507 45.619 45.100 0.021 0.000 0.921 42 G HN 1.377 nan 8.290 nan 0.000 0.428 43 T N -1.660 112.900 114.554 0.009 0.000 2.260 43 T HA -0.102 4.248 4.350 0.000 0.000 0.543 43 T C -0.360 174.353 174.700 0.022 0.000 0.855 43 T CA 1.206 63.313 62.100 0.012 0.000 2.888 43 T CB -1.321 67.555 68.868 0.013 0.000 1.762 43 T HN 1.099 nan 8.240 nan 0.000 0.477 44 R N 1.879 122.390 120.500 0.018 0.000 2.833 44 R HA 0.624 4.964 4.340 0.000 0.000 0.259 44 R C 0.251 176.564 176.300 0.020 0.000 1.047 44 R CA -0.066 56.049 56.100 0.025 0.000 0.916 44 R CB 0.815 31.138 30.300 0.039 0.000 1.259 44 R HN 0.985 nan 8.270 nan 0.000 0.482 45 A N 1.929 124.762 122.820 0.022 0.000 3.763 45 A HA 0.418 4.738 4.320 0.000 0.000 0.173 45 A C -0.762 176.834 177.584 0.020 0.000 1.783 45 A CA 0.866 52.914 52.037 0.018 0.000 1.617 45 A CB -0.252 18.759 19.000 0.018 0.000 1.579 45 A HN 0.818 nan 8.150 nan 0.000 0.614 46 Q N -1.460 118.352 119.800 0.020 0.000 3.240 46 Q HA -0.140 4.200 4.340 0.000 0.000 0.025 46 Q C -1.410 174.597 176.000 0.012 0.000 1.713 46 Q CA 0.964 56.779 55.803 0.020 0.000 0.238 46 Q CB -1.111 27.645 28.738 0.030 0.000 0.585 46 Q HN 0.654 nan 8.270 nan 0.000 0.322 47 K N 1.525 121.929 120.400 0.006 0.000 2.207 47 K HA 0.583 4.903 4.320 0.000 0.000 0.255 47 K C 0.297 176.889 176.600 -0.014 0.000 0.941 47 K CA -0.191 56.093 56.287 -0.004 0.000 0.825 47 K CB 1.930 34.428 32.500 -0.005 0.000 1.119 47 K HN 0.781 nan 8.250 nan 0.000 0.430 48 T N -1.751 112.787 114.554 -0.027 0.000 2.847 48 T HA 0.133 4.483 4.350 0.000 0.000 0.279 48 T C 1.308 175.974 174.700 -0.056 0.000 0.984 48 T CA -0.721 61.348 62.100 -0.051 0.000 0.988 48 T CB 0.970 69.802 68.868 -0.060 0.000 1.040 48 T HN 0.760 nan 8.240 nan 0.000 0.528 49 R N 0.625 121.078 120.500 -0.078 0.000 2.211 49 R HA -0.082 4.258 4.340 0.000 0.000 0.240 49 R C 2.168 178.425 176.300 -0.073 0.000 1.144 49 R CA 1.428 57.479 56.100 -0.082 0.000 0.992 49 R CB -1.151 29.081 30.300 -0.114 0.000 0.869 49 R HN 0.663 nan 8.270 nan 0.000 0.462 50 A N 2.052 124.832 122.820 -0.067 0.000 1.933 50 A HA -0.173 4.147 4.320 0.000 0.000 0.218 50 A C 1.641 179.200 177.584 -0.041 0.000 1.175 50 A CA 1.466 53.470 52.037 -0.054 0.000 0.628 50 A CB -0.218 18.753 19.000 -0.049 0.000 0.814 50 A HN 0.706 nan 8.150 nan 0.000 0.444 51 E N -0.790 119.389 120.200 -0.035 0.000 2.538 51 E HA 0.307 4.657 4.350 0.000 0.000 0.207 51 E C -0.555 176.033 176.600 -0.019 0.000 1.002 51 E CA -0.281 56.104 56.400 -0.024 0.000 0.952 51 E CB 0.178 29.866 29.700 -0.018 0.000 1.031 51 E HN 0.193 nan 8.360 nan 0.000 0.476 52 V N 2.359 122.259 119.914 -0.022 0.000 2.498 52 V HA 0.051 4.171 4.120 0.000 0.000 0.279 52 V C 0.468 176.554 176.094 -0.013 0.000 1.048 52 V CA -0.140 62.151 62.300 -0.014 0.000 0.967 52 V CB 1.400 33.216 31.823 -0.012 0.000 0.988 52 V HN 0.176 nan 8.190 nan 0.000 0.473 53 T N 5.419 119.969 114.554 -0.006 0.000 2.758 53 T HA 0.450 4.800 4.350 0.000 0.000 0.281 53 T C 0.542 175.239 174.700 -0.004 0.000 0.963 53 T CA 0.948 63.045 62.100 -0.005 0.000 1.201 53 T CB -0.085 68.782 68.868 -0.000 0.000 0.906 53 T HN 1.140 nan 8.240 nan 0.000 0.528 54 G N 1.871 110.665 108.800 -0.011 0.000 2.435 54 G HA2 0.546 4.506 3.960 0.000 0.000 0.296 54 G HA3 0.546 4.506 3.960 0.000 0.000 0.296 54 G C -1.204 173.684 174.900 -0.020 0.000 1.240 54 G CA -0.339 44.755 45.100 -0.011 0.000 0.872 54 G HN 0.728 nan 8.290 nan 0.000 0.480 55 S N -1.282 114.403 115.700 -0.026 0.000 2.542 55 S HA 0.589 5.059 4.470 0.000 0.000 0.293 55 S C 1.387 175.956 174.600 -0.052 0.000 1.089 55 S CA 0.740 58.920 58.200 -0.033 0.000 0.961 55 S CB 1.426 64.613 63.200 -0.023 0.000 1.062 55 S HN 1.859 nan 8.310 nan 0.000 0.483 56 G N 2.044 110.812 108.800 -0.053 0.000 2.501 56 G HA2 -0.096 3.864 3.960 0.000 0.000 0.220 56 G HA3 -0.096 3.864 3.960 0.000 0.000 0.220 56 G C 0.588 175.440 174.900 -0.079 0.000 1.114 56 G CA 0.519 45.578 45.100 -0.069 0.000 0.757 56 G HN 0.817 nan 8.290 nan 0.000 0.559 57 K N 0.931 121.294 120.400 -0.062 0.000 2.524 57 K HA 0.016 4.336 4.320 0.000 0.000 0.279 57 K C 0.420 176.959 176.600 -0.101 0.000 0.993 57 K CA -0.159 56.090 56.287 -0.063 0.000 1.030 57 K CB 0.300 32.780 32.500 -0.035 0.000 0.891 57 K HN 0.102 nan 8.250 nan 0.000 0.488 58 K N 6.139 126.471 120.400 -0.112 0.000 2.316 58 K HA 0.117 4.437 4.320 0.000 0.000 0.289 58 K C -2.006 174.486 176.600 -0.180 0.000 1.070 58 K CA -1.763 54.415 56.287 -0.183 0.000 0.928 58 K CB 0.953 33.359 32.500 -0.157 0.000 1.039 58 K HN 0.396 nan 8.250 nan 0.000 0.480 59 P HA -0.146 nan 4.420 nan 0.000 0.216 59 P C -0.946 176.387 177.300 0.055 0.000 1.154 59 P CA 1.368 64.363 63.100 -0.176 0.000 0.865 59 P CB 0.003 31.424 31.700 -0.466 0.000 0.789 60 W N -3.068 118.270 121.300 0.064 0.000 2.959 60 W HA 0.458 5.118 4.660 -0.000 0.000 0.358 60 W C -0.863 175.678 176.519 0.037 0.000 1.228 60 W CA -1.281 56.094 57.345 0.051 0.000 1.183 60 W CB 0.257 29.755 29.460 0.064 0.000 1.467 60 W HN -0.399 nan 8.180 nan 0.000 0.578 61 R N 1.169 121.893 120.500 0.373 0.000 2.905 61 R HA 0.101 4.441 4.340 0.000 0.000 0.273 61 R C 0.860 177.313 176.300 0.256 0.000 1.033 61 R CA -0.277 55.953 56.100 0.216 0.000 1.182 61 R CB 0.155 30.554 30.300 0.164 0.000 1.097 61 R HN 0.705 nan 8.270 nan 0.000 0.504 62 Q N 1.357 121.238 119.800 0.135 0.000 1.376 62 Q HA -0.066 4.274 4.340 0.000 0.000 0.623 62 Q C -0.373 175.720 176.000 0.154 0.000 0.932 62 Q CA 1.492 57.370 55.803 0.126 0.000 0.900 62 Q CB 0.003 28.779 28.738 0.063 0.000 0.934 62 Q HN 0.417 nan 8.270 nan 0.000 0.343 63 K N -0.352 120.107 120.400 0.098 0.000 2.436 63 K HA 0.284 4.605 4.320 0.000 0.000 0.275 63 K C 0.460 177.105 176.600 0.075 0.000 0.999 63 K CA 0.562 56.895 56.287 0.078 0.000 0.980 63 K CB 0.456 32.986 32.500 0.051 0.000 0.919 63 K HN 0.739 nan 8.250 nan 0.000 0.484 64 G N 1.150 109.981 108.800 0.052 0.000 2.905 64 G HA2 -0.265 3.695 3.960 0.000 0.000 0.199 64 G HA3 -0.265 3.695 3.960 0.000 0.000 0.199 64 G C 0.306 175.206 174.900 0.001 0.000 1.370 64 G CA -0.006 45.111 45.100 0.028 0.000 0.966 64 G HN 0.745 nan 8.290 nan 0.000 0.522 65 T N 1.440 115.988 114.554 -0.009 0.000 2.916 65 T HA 0.465 4.815 4.350 0.000 0.000 0.303 65 T C 1.701 176.343 174.700 -0.096 0.000 1.025 65 T CA 1.075 63.125 62.100 -0.083 0.000 1.142 65 T CB 1.046 69.809 68.868 -0.175 0.000 0.947 65 T HN 1.411 nan 8.240 nan 0.000 0.544 66 G N 4.616 113.352 108.800 -0.107 0.000 2.916 66 G HA2 -0.001 3.959 3.960 0.000 0.000 0.205 66 G HA3 -0.001 3.959 3.960 0.000 0.000 0.205 66 G C 1.129 175.967 174.900 -0.103 0.000 1.163 66 G CA -0.146 44.905 45.100 -0.081 0.000 0.821 66 G HN 0.591 nan 8.290 nan 0.000 0.515 67 R N 0.017 120.400 120.500 -0.196 0.000 2.900 67 R HA 0.586 4.926 4.340 0.000 0.000 0.198 67 R C -0.011 176.314 176.300 0.042 0.000 1.053 67 R CA 0.279 56.240 56.100 -0.231 0.000 1.132 67 R CB -0.138 29.690 30.300 -0.787 0.000 1.041 67 R HN 0.130 nan 8.270 nan 0.000 0.499 68 A N 0.175 123.164 122.820 0.281 0.000 2.398 68 A HA 0.380 4.700 4.320 0.000 0.000 0.301 68 A C 0.588 178.510 177.584 0.564 0.000 1.041 68 A CA -0.703 51.555 52.037 0.369 0.000 0.711 68 A CB 1.308 20.487 19.000 0.298 0.000 1.240 68 A HN 0.641 nan 8.150 nan 0.000 0.420 69 R N 1.794 122.499 120.500 0.341 0.000 2.335 69 R HA -0.318 4.022 4.340 0.000 0.000 0.202 69 R C 0.929 177.292 176.300 0.105 0.000 1.086 69 R CA 2.364 58.596 56.100 0.220 0.000 0.622 69 R CB -1.806 28.546 30.300 0.086 0.000 0.875 69 R HN 2.246 nan 8.270 nan 0.000 0.316 70 S N -1.446 114.215 115.700 -0.065 0.000 3.282 70 S HA -0.049 4.421 4.470 0.000 0.000 0.856 70 S C 0.312 174.584 174.600 -0.547 0.000 1.110 70 S CA 1.006 58.891 58.200 -0.524 0.000 1.106 70 S CB -0.857 61.745 63.200 -0.996 0.000 0.770 70 S HN 1.075 nan 8.310 nan 0.000 0.262 71 G N 1.242 109.673 108.800 -0.616 0.000 3.163 71 G HA2 0.455 4.415 3.960 0.000 0.000 0.152 71 G HA3 0.455 4.415 3.960 0.000 0.000 0.152 71 G C -0.048 174.616 174.900 -0.393 0.000 1.379 71 G CA 0.856 45.705 45.100 -0.418 0.000 0.789 71 G HN 1.966 nan 8.290 nan 0.000 0.960 72 S N -0.008 115.379 115.700 -0.521 0.000 2.649 72 S HA 0.356 4.826 4.470 0.000 0.000 0.274 72 S C 0.484 174.779 174.600 -0.507 0.000 1.176 72 S CA -0.588 57.367 58.200 -0.409 0.000 0.988 72 S CB 1.149 64.162 63.200 -0.312 0.000 1.071 72 S HN 0.463 nan 8.310 nan 0.000 0.478 73 I N 4.333 124.736 120.570 -0.279 0.000 3.164 73 I HA 0.005 4.175 4.170 0.000 0.000 0.278 73 I C 0.842 176.939 176.117 -0.033 0.000 1.320 73 I CA 1.136 62.389 61.300 -0.079 0.000 1.422 73 I CB -0.194 37.830 38.000 0.039 0.000 1.066 73 I HN 0.598 nan 8.210 nan 0.000 0.503 74 K N 0.001 120.303 120.400 -0.162 0.000 2.374 74 K HA 0.160 4.480 4.320 0.000 0.000 0.202 74 K C 0.761 177.285 176.600 -0.126 0.000 1.040 74 K CA -0.152 56.080 56.287 -0.092 0.000 1.085 74 K CB 0.575 33.018 32.500 -0.094 0.000 0.873 74 K HN 0.099 nan 8.250 nan 0.000 0.539 75 S N 2.557 118.093 115.700 -0.274 0.000 2.599 75 S HA -0.017 4.453 4.470 0.000 0.000 0.303 75 S C -1.673 172.902 174.600 -0.041 0.000 1.267 75 S CA -1.031 57.017 58.200 -0.254 0.000 1.055 75 S CB 0.559 63.456 63.200 -0.505 0.000 0.790 75 S HN 0.019 nan 8.310 nan 0.000 0.500 76 P HA -0.066 nan 4.420 nan 0.000 0.220 76 P C 1.295 178.642 177.300 0.078 0.000 1.148 76 P CA 0.735 63.835 63.100 -0.001 0.000 0.803 76 P CB -0.058 31.609 31.700 -0.055 0.000 0.782 77 I N -3.700 116.942 120.570 0.121 0.000 2.876 77 I HA 0.026 4.196 4.170 0.000 0.000 0.264 77 I C 0.776 177.114 176.117 0.368 0.000 1.204 77 I CA 0.197 61.626 61.300 0.215 0.000 1.485 77 I CB -0.132 38.005 38.000 0.227 0.000 1.103 77 I HN -0.124 nan 8.210 nan 0.000 0.446 78 W N 2.465 123.761 121.300 -0.006 0.000 2.079 78 W HA 0.083 4.743 4.660 -0.000 0.000 0.354 78 W C 1.577 178.100 176.519 0.007 0.000 1.302 78 W CA -0.853 56.494 57.345 0.004 0.000 1.281 78 W CB 0.583 30.035 29.460 -0.014 0.000 1.165 78 W HN 0.110 nan 8.180 nan 0.000 0.603 79 R N 0.928 121.507 120.500 0.131 0.000 0.882 79 R HA -0.070 4.270 4.340 0.000 0.000 0.048 79 R C 0.753 177.112 176.300 0.099 0.000 0.434 79 R CA 0.535 56.675 56.100 0.067 0.000 2.152 79 R CB -0.830 29.469 30.300 -0.001 0.000 0.480 79 R HN 0.450 nan 8.270 nan 0.000 0.799 80 S N -0.322 115.418 115.700 0.066 0.000 2.953 80 S HA 0.104 4.574 4.470 0.000 0.000 0.348 80 S C -0.028 174.621 174.600 0.083 0.000 1.215 80 S CA 0.722 58.959 58.200 0.062 0.000 1.019 80 S CB -1.053 62.176 63.200 0.049 0.000 0.726 80 S HN 1.042 nan 8.310 nan 0.000 0.503 81 G N 2.975 111.811 108.800 0.061 0.000 3.019 81 G HA2 0.469 4.429 3.960 0.000 0.000 0.686 81 G HA3 0.469 4.429 3.960 0.000 0.000 0.686 81 G C 0.332 175.263 174.900 0.052 0.000 1.056 81 G CA -0.051 45.078 45.100 0.049 0.000 0.774 81 G HN 2.380 nan 8.290 nan 0.000 0.583 82 G N -0.899 107.912 108.800 0.020 0.000 2.451 82 G HA2 0.611 4.571 3.960 0.000 0.000 0.083 82 G HA3 0.611 4.571 3.960 0.000 0.000 0.083 82 G C 0.178 175.070 174.900 -0.013 0.000 1.107 82 G CA 1.180 46.281 45.100 0.003 0.000 1.117 82 G HN 2.467 nan 8.290 nan 0.000 0.454 83 V N 0.674 120.584 119.914 -0.007 0.000 3.316 83 V HA -0.174 3.946 4.120 0.000 0.000 0.442 83 V C 1.546 177.605 176.094 -0.058 0.000 0.680 83 V CA 1.446 63.744 62.300 -0.004 0.000 1.944 83 V CB -1.522 30.307 31.823 0.011 0.000 2.411 83 V HN 1.529 nan 8.190 nan 0.000 0.490 84 T N 3.652 118.161 114.554 -0.075 0.000 2.708 84 T HA -0.034 4.316 4.350 0.000 0.000 0.266 84 T C 0.644 174.977 174.700 -0.612 0.000 1.037 84 T CA 2.482 64.385 62.100 -0.328 0.000 1.146 84 T CB -0.115 68.581 68.868 -0.287 0.000 0.865 84 T HN 0.602 nan 8.240 nan 0.000 0.435 85 F N 1.376 121.330 119.950 0.006 0.000 2.831 85 F HA 0.636 5.163 4.527 0.000 0.000 0.355 85 F C 0.744 176.548 175.800 0.006 0.000 1.341 85 F CA -1.354 56.649 58.000 0.004 0.000 1.201 85 F CB -0.388 38.615 39.000 0.006 0.000 1.058 85 F HN 0.036 nan 8.300 nan 0.000 0.514 86 A N 1.312 124.186 122.820 0.091 0.000 2.608 86 A HA 0.231 4.551 4.320 0.000 0.000 0.247 86 A C 0.856 178.486 177.584 0.076 0.000 0.972 86 A CA 0.566 52.641 52.037 0.063 0.000 0.838 86 A CB -0.333 18.679 19.000 0.021 0.000 0.856 86 A HN 0.667 nan 8.150 nan 0.000 0.478 87 A N 3.988 126.848 122.820 0.065 0.000 2.366 87 A HA 0.635 4.955 4.320 0.000 0.000 0.249 87 A C 0.746 178.351 177.584 0.035 0.000 1.084 87 A CA -0.292 51.778 52.037 0.055 0.000 0.794 87 A CB 0.260 19.292 19.000 0.053 0.000 1.034 87 A HN 0.884 nan 8.150 nan 0.000 0.491 88 R N 0.223 120.737 120.500 0.023 0.000 2.923 88 R HA 0.548 4.888 4.340 0.000 0.000 0.252 88 R C -2.856 173.441 176.300 -0.005 0.000 1.130 88 R CA -2.222 53.882 56.100 0.007 0.000 1.043 88 R CB 0.002 30.301 30.300 -0.001 0.000 1.205 88 R HN 0.557 nan 8.270 nan 0.000 0.495 89 P HA 0.062 nan 4.420 nan 0.000 0.271 89 P C -1.029 176.229 177.300 -0.070 0.000 1.216 89 P CA 0.047 63.129 63.100 -0.030 0.000 0.771 89 P CB 0.628 32.313 31.700 -0.025 0.000 0.864 90 Q N 0.527 120.245 119.800 -0.137 0.000 2.484 90 Q HA 0.522 4.862 4.340 0.000 0.000 0.285 90 Q C -1.022 174.752 176.000 -0.377 0.000 1.097 90 Q CA -1.016 54.646 55.803 -0.235 0.000 0.802 90 Q CB 1.672 30.259 28.738 -0.252 0.000 1.444 90 Q HN 0.305 nan 8.270 nan 0.000 0.429 91 D N 0.164 120.379 120.400 -0.308 0.000 2.373 91 D HA 0.172 4.812 4.640 0.000 0.000 0.227 91 D C -0.453 175.690 176.300 -0.262 0.000 1.091 91 D CA -0.330 53.522 54.000 -0.246 0.000 0.840 91 D CB 0.725 41.453 40.800 -0.119 0.000 1.060 91 D HN 0.689 nan 8.370 nan 0.000 0.502 92 H N 1.104 120.161 119.070 -0.022 0.000 2.539 92 H HA 0.173 4.729 4.556 0.000 0.000 0.269 92 H C 0.677 175.988 175.328 -0.028 0.000 0.980 92 H CA -0.260 55.775 56.048 -0.021 0.000 1.152 92 H CB 0.425 30.176 29.762 -0.019 0.000 1.407 92 H HN 0.193 nan 8.280 nan 0.000 0.564 93 S N 1.676 117.401 115.700 0.042 0.000 2.561 93 S HA -0.032 4.438 4.470 0.000 0.000 0.294 93 S C 0.409 175.016 174.600 0.012 0.000 1.294 93 S CA 0.199 58.402 58.200 0.005 0.000 1.055 93 S CB 0.531 63.716 63.200 -0.025 0.000 0.819 93 S HN 0.437 nan 8.310 nan 0.000 0.503 94 Q N 1.083 120.886 119.800 0.005 0.000 2.359 94 Q HA 0.383 4.723 4.340 0.000 0.000 0.275 94 Q C 0.969 176.970 176.000 0.001 0.000 1.082 94 Q CA -0.999 54.810 55.803 0.010 0.000 0.849 94 Q CB 1.463 30.213 28.738 0.021 0.000 1.377 94 Q HN 0.530 nan 8.270 nan 0.000 0.452 95 K N 0.186 120.589 120.400 0.005 0.000 1.979 95 K HA 0.007 4.327 4.320 0.000 0.000 0.213 95 K C -0.304 176.303 176.600 0.011 0.000 1.036 95 K CA 0.911 57.199 56.287 0.001 0.000 0.954 95 K CB -0.004 32.498 32.500 0.004 0.000 0.743 95 K HN 0.431 nan 8.250 nan 0.000 0.443 96 V N 2.105 122.036 119.914 0.027 0.000 3.457 96 V HA -0.216 3.904 4.120 0.000 0.000 0.472 96 V C -0.744 175.376 176.094 0.043 0.000 0.682 96 V CA 0.311 62.641 62.300 0.049 0.000 1.992 96 V CB -1.399 30.472 31.823 0.080 0.000 2.437 96 V HN 0.633 nan 8.190 nan 0.000 0.499 97 N N 4.963 123.688 118.700 0.042 0.000 2.265 97 N HA 0.005 4.745 4.740 0.000 0.000 0.231 97 N C 1.160 176.707 175.510 0.062 0.000 1.266 97 N CA 0.571 53.644 53.050 0.037 0.000 0.862 97 N CB 0.481 38.987 38.487 0.031 0.000 1.100 97 N HN 0.666 nan 8.380 nan 0.000 0.439 98 K N 1.867 122.297 120.400 0.050 0.000 1.985 98 K HA -0.170 4.150 4.320 0.000 0.000 0.210 98 K C 1.326 177.989 176.600 0.103 0.000 1.047 98 K CA 1.350 57.683 56.287 0.077 0.000 0.932 98 K CB -0.110 32.416 32.500 0.044 0.000 0.716 98 K HN 0.410 nan 8.250 nan 0.000 0.439 99 K N 0.409 120.843 120.400 0.056 0.000 2.360 99 K HA -0.084 4.237 4.320 0.000 0.000 0.201 99 K C 1.964 178.581 176.600 0.027 0.000 1.046 99 K CA 1.144 57.452 56.287 0.035 0.000 0.940 99 K CB -0.035 32.474 32.500 0.015 0.000 0.748 99 K HN 0.214 nan 8.250 nan 0.000 0.465 100 M N -1.250 118.379 119.600 0.048 0.000 2.394 100 M HA -0.061 4.419 4.480 0.000 0.000 0.266 100 M C 1.888 178.217 176.300 0.048 0.000 1.098 100 M CA 0.871 56.189 55.300 0.031 0.000 1.149 100 M CB -0.077 32.544 32.600 0.034 0.000 1.369 100 M HN 0.112 nan 8.290 nan 0.000 0.450 101 Y N 1.603 121.897 120.300 -0.011 0.000 2.133 101 Y HA -0.145 4.405 4.550 0.000 0.000 0.287 101 Y C 2.361 178.249 175.900 -0.021 0.000 1.134 101 Y CA 1.731 59.828 58.100 -0.006 0.000 1.133 101 Y CB -0.165 38.300 38.460 0.008 0.000 0.987 101 Y HN -0.001 nan 8.280 nan 0.000 0.502 102 R N -0.130 120.354 120.500 -0.027 0.000 2.083 102 R HA -0.141 4.199 4.340 0.000 0.000 0.237 102 R C 2.582 178.780 176.300 -0.171 0.000 1.137 102 R CA 1.255 57.276 56.100 -0.132 0.000 0.951 102 R CB -1.146 29.157 30.300 0.005 0.000 0.851 102 R HN 0.552 nan 8.270 nan 0.000 0.434 103 G N 0.978 109.715 108.800 -0.105 0.000 2.442 103 G HA2 -0.299 3.661 3.960 0.000 0.000 0.219 103 G HA3 -0.299 3.661 3.960 0.000 0.000 0.219 103 G C 1.564 176.373 174.900 -0.151 0.000 1.141 103 G CA 0.968 46.003 45.100 -0.109 0.000 0.763 103 G HN 0.431 nan 8.290 nan 0.000 0.554 104 A N 0.623 123.338 122.820 -0.176 0.000 1.858 104 A HA 0.091 4.411 4.320 0.000 0.000 0.216 104 A C 2.458 179.914 177.584 -0.213 0.000 1.190 104 A CA 1.347 53.272 52.037 -0.187 0.000 0.617 104 A CB -0.564 18.336 19.000 -0.167 0.000 0.827 104 A HN 0.338 nan 8.150 nan 0.000 0.443 105 L N -0.771 120.261 121.223 -0.318 0.000 1.997 105 L HA -0.306 4.034 4.340 0.000 0.000 0.216 105 L C 2.672 179.418 176.870 -0.208 0.000 1.074 105 L CA 2.218 56.885 54.840 -0.289 0.000 0.763 105 L CB -0.526 41.300 42.059 -0.388 0.000 0.890 105 L HN 0.364 nan 8.230 nan 0.000 0.434 106 K N -0.641 119.628 120.400 -0.219 0.000 2.034 106 K HA -0.239 4.081 4.320 0.000 0.000 0.214 106 K C 2.352 178.871 176.600 -0.134 0.000 1.051 106 K CA 1.961 58.121 56.287 -0.212 0.000 0.931 106 K CB -0.411 31.979 32.500 -0.183 0.000 0.715 106 K HN 0.082 nan 8.250 nan 0.000 0.446 107 S N 0.435 116.071 115.700 -0.107 0.000 2.400 107 S HA -0.109 4.361 4.470 0.000 0.000 0.232 107 S C 1.689 176.364 174.600 0.125 0.000 1.025 107 S CA 1.265 59.440 58.200 -0.043 0.000 0.993 107 S CB -0.219 62.863 63.200 -0.197 0.000 0.808 107 S HN 0.385 nan 8.310 nan 0.000 0.478 108 I N -0.084 120.526 120.570 0.066 0.000 2.703 108 I HA -0.010 4.160 4.170 0.000 0.000 0.259 108 I C 1.519 177.680 176.117 0.073 0.000 1.151 108 I CA 0.838 62.226 61.300 0.148 0.000 1.470 108 I CB -0.593 37.468 38.000 0.103 0.000 1.112 108 I HN 0.207 nan 8.210 nan 0.000 0.437 109 L N 1.412 122.633 121.223 -0.005 0.000 1.956 109 L HA -0.193 4.147 4.340 0.000 0.000 0.216 109 L C 2.850 179.777 176.870 0.095 0.000 1.073 109 L CA 1.930 56.780 54.840 0.017 0.000 0.762 109 L CB -1.900 40.063 42.059 -0.160 0.000 0.889 109 L HN 0.215 nan 8.230 nan 0.000 0.433 110 S N -0.880 114.855 115.700 0.059 0.000 2.400 110 S HA -0.230 4.240 4.470 0.000 0.000 0.234 110 S C 1.884 176.549 174.600 0.109 0.000 1.049 110 S CA 1.408 59.677 58.200 0.116 0.000 1.039 110 S CB -0.110 63.142 63.200 0.088 0.000 0.856 110 S HN 0.423 nan 8.310 nan 0.000 0.465 111 E N 0.534 120.793 120.200 0.098 0.000 2.112 111 E HA 0.040 4.390 4.350 0.000 0.000 0.190 111 E C 2.170 178.759 176.600 -0.018 0.000 0.979 111 E CA 0.345 56.740 56.400 -0.008 0.000 0.814 111 E CB -0.270 29.331 29.700 -0.166 0.000 0.762 111 E HN 0.455 nan 8.360 nan 0.000 0.460 112 L N 0.356 121.593 121.223 0.023 0.000 1.990 112 L HA -0.220 4.121 4.340 0.000 0.000 0.213 112 L C 2.642 179.534 176.870 0.036 0.000 1.072 112 L CA 1.121 55.978 54.840 0.028 0.000 0.755 112 L CB -0.661 41.430 42.059 0.054 0.000 0.889 112 L HN 0.044 nan 8.230 nan 0.000 0.432 113 V N 0.166 120.126 119.914 0.077 0.000 2.392 113 V HA -0.306 3.814 4.120 0.000 0.000 0.249 113 V C 2.735 178.849 176.094 0.033 0.000 1.059 113 V CA 2.135 64.476 62.300 0.067 0.000 1.051 113 V CB -0.473 31.427 31.823 0.127 0.000 0.658 113 V HN 0.482 nan 8.190 nan 0.000 0.455 114 R N -0.808 119.708 120.500 0.027 0.000 2.235 114 R HA -0.072 4.268 4.340 0.000 0.000 0.213 114 R C 1.527 177.818 176.300 -0.015 0.000 1.059 114 R CA 0.970 57.073 56.100 0.005 0.000 0.997 114 R CB 0.046 30.346 30.300 -0.001 0.000 0.884 114 R HN 0.442 nan 8.270 nan 0.000 0.462 115 Q N 1.216 121.003 119.800 -0.021 0.000 2.204 115 Q HA 0.037 4.378 4.340 0.000 0.000 0.209 115 Q C -0.964 175.028 176.000 -0.013 0.000 0.861 115 Q CA 0.232 56.019 55.803 -0.027 0.000 0.971 115 Q CB 0.404 29.116 28.738 -0.045 0.000 1.095 115 Q HN 0.430 nan 8.270 nan 0.000 0.486 116 D N 0.520 120.917 120.400 -0.005 0.000 2.982 116 D HA -0.242 4.398 4.640 0.000 0.000 0.207 116 D C 0.440 176.741 176.300 0.001 0.000 1.258 116 D CA 0.479 54.478 54.000 -0.002 0.000 0.758 116 D CB -0.618 40.180 40.800 -0.004 0.000 0.886 116 D HN 0.228 nan 8.370 nan 0.000 0.389 117 R N -0.076 120.427 120.500 0.006 0.000 2.344 117 R HA 0.247 4.587 4.340 0.000 0.000 0.209 117 R C 0.537 176.845 176.300 0.014 0.000 0.886 117 R CA -0.528 55.579 56.100 0.011 0.000 1.040 117 R CB 0.702 31.009 30.300 0.011 0.000 1.114 117 R HN 0.369 nan 8.270 nan 0.000 0.547 118 L N 3.728 124.961 121.223 0.017 0.000 2.283 118 L HA 0.272 4.612 4.340 0.000 0.000 0.287 118 L C -0.804 176.065 176.870 -0.002 0.000 1.073 118 L CA -0.344 54.506 54.840 0.017 0.000 0.822 118 L CB 0.850 42.932 42.059 0.040 0.000 1.186 118 L HN 0.105 nan 8.230 nan 0.000 0.436 119 I N 5.587 126.155 120.570 -0.003 0.000 2.495 119 I HA 0.239 4.409 4.170 0.000 0.000 0.277 119 I C -0.589 175.528 176.117 -0.000 0.000 1.045 119 I CA -0.713 60.586 61.300 -0.002 0.000 1.135 119 I CB 0.835 38.843 38.000 0.012 0.000 1.241 119 I HN 0.226 nan 8.210 nan 0.000 0.469 120 V N 7.571 127.473 119.914 -0.020 0.000 2.649 120 V HA 0.745 4.865 4.120 0.000 0.000 0.292 120 V C -0.123 175.974 176.094 0.004 0.000 1.055 120 V CA 0.146 62.435 62.300 -0.018 0.000 1.023 120 V CB 1.645 33.433 31.823 -0.058 0.000 0.992 120 V HN 0.812 nan 8.190 nan 0.000 0.480 121 V N 4.406 124.338 119.914 0.029 0.000 3.078 121 V HA 0.694 4.814 4.120 0.000 0.000 0.311 121 V C -0.630 175.487 176.094 0.038 0.000 1.138 121 V CA -0.792 61.533 62.300 0.041 0.000 1.007 121 V CB 2.353 34.227 31.823 0.085 0.000 1.045 121 V HN 0.895 nan 8.190 nan 0.000 0.432 122 E N 2.305 122.520 120.200 0.025 0.000 2.105 122 E HA 0.394 4.744 4.350 0.000 0.000 0.285 122 E C -0.977 175.643 176.600 0.033 0.000 1.055 122 E CA -0.563 55.851 56.400 0.022 0.000 0.843 122 E CB 0.978 30.682 29.700 0.007 0.000 1.067 122 E HN 0.692 nan 8.360 nan 0.000 0.398 123 K N 2.025 122.457 120.400 0.053 0.000 6.568 123 K HA -0.184 4.136 4.320 0.000 0.000 0.743 123 K C -1.816 174.842 176.600 0.097 0.000 1.943 123 K CA 0.200 56.524 56.287 0.063 0.000 1.677 123 K CB -0.994 31.520 32.500 0.023 0.000 1.940 123 K HN 0.511 nan 8.250 nan 0.000 0.318 124 F N 3.112 123.058 119.950 -0.005 0.000 2.426 124 F HA 0.754 5.281 4.527 0.000 0.000 0.348 124 F C 0.060 175.860 175.800 -0.000 0.000 1.124 124 F CA -0.099 57.898 58.000 -0.005 0.000 1.008 124 F CB 1.739 40.734 39.000 -0.009 0.000 1.139 124 F HN 0.324 nan 8.300 nan 0.000 0.452 125 S N 3.641 119.365 115.700 0.040 0.000 2.643 125 S HA 0.707 5.177 4.470 0.000 0.000 0.266 125 S C -2.035 172.544 174.600 -0.035 0.000 1.130 125 S CA -0.495 57.787 58.200 0.137 0.000 0.817 125 S CB 1.116 64.375 63.200 0.098 0.000 1.107 125 S HN 0.773 nan 8.310 nan 0.000 0.471 126 V N 1.708 121.644 119.914 0.037 0.000 3.141 126 V HA 0.637 4.757 4.120 0.000 0.000 0.312 126 V C 0.019 176.120 176.094 0.012 0.000 1.157 126 V CA -0.484 61.818 62.300 0.002 0.000 1.041 126 V CB 2.031 33.879 31.823 0.041 0.000 1.071 126 V HN 1.054 nan 8.190 nan 0.000 0.441 127 E N 2.432 122.632 120.200 -0.001 0.000 2.400 127 E HA 0.414 4.764 4.350 0.000 0.000 0.195 127 E C 0.299 176.905 176.600 0.010 0.000 1.012 127 E CA 0.904 57.304 56.400 0.001 0.000 0.875 127 E CB 0.750 30.445 29.700 -0.009 0.000 0.859 127 E HN 1.007 nan 8.360 nan 0.000 0.498 128 A N 1.073 123.902 122.820 0.015 0.000 2.586 128 A HA 0.495 4.815 4.320 0.000 0.000 0.291 128 A C -2.885 174.711 177.584 0.020 0.000 1.062 128 A CA -1.335 50.712 52.037 0.017 0.000 0.666 128 A CB 1.072 20.078 19.000 0.010 0.000 1.281 128 A HN -0.128 nan 8.150 nan 0.000 0.421 129 P HA 0.265 nan 4.420 nan 0.000 0.241 129 P C -0.989 176.313 177.300 0.003 0.000 1.760 129 P CA 0.427 63.535 63.100 0.013 0.000 1.081 129 P CB -0.126 31.580 31.700 0.011 0.000 1.975 130 K N 1.154 121.558 120.400 0.007 0.000 2.604 130 K HA 0.177 4.497 4.320 0.000 0.000 0.247 130 K C 1.312 177.916 176.600 0.007 0.000 0.956 130 K CA -0.179 56.110 56.287 0.003 0.000 0.896 130 K CB 1.186 33.688 32.500 0.004 0.000 1.131 130 K HN 0.174 nan 8.250 nan 0.000 0.440 131 T N -0.502 114.052 114.554 0.001 0.000 2.685 131 T HA -0.265 4.085 4.350 0.000 0.000 0.268 131 T C 1.744 176.454 174.700 0.017 0.000 1.034 131 T CA 1.344 63.448 62.100 0.008 0.000 1.149 131 T CB 0.042 68.910 68.868 -0.000 0.000 0.860 131 T HN 0.528 nan 8.240 nan 0.000 0.449 132 K N 0.668 121.075 120.400 0.011 0.000 2.089 132 K HA -0.084 4.236 4.320 0.000 0.000 0.210 132 K C 2.391 178.999 176.600 0.013 0.000 1.048 132 K CA 1.543 57.837 56.287 0.012 0.000 0.926 132 K CB -0.449 32.055 32.500 0.007 0.000 0.714 132 K HN 0.416 nan 8.250 nan 0.000 0.448 133 L N 0.474 121.704 121.223 0.012 0.000 1.970 133 L HA -0.250 4.090 4.340 0.000 0.000 0.212 133 L C 2.491 179.370 176.870 0.015 0.000 1.071 133 L CA 0.949 55.793 54.840 0.008 0.000 0.751 133 L CB -0.626 41.437 42.059 0.006 0.000 0.889 133 L HN 0.307 nan 8.230 nan 0.000 0.432 134 L N 0.460 121.705 121.223 0.036 0.000 1.971 134 L HA -0.234 4.106 4.340 0.000 0.000 0.215 134 L C 2.657 179.567 176.870 0.066 0.000 1.072 134 L CA 2.293 57.176 54.840 0.071 0.000 0.758 134 L CB -1.162 40.955 42.059 0.097 0.000 0.889 134 L HN 0.207 nan 8.230 nan 0.000 0.433 135 A N -1.062 121.789 122.820 0.052 0.000 1.940 135 A HA -0.340 3.980 4.320 0.000 0.000 0.221 135 A C 2.237 179.843 177.584 0.037 0.000 1.190 135 A CA 2.175 54.239 52.037 0.047 0.000 0.647 135 A CB -0.803 18.218 19.000 0.035 0.000 0.821 135 A HN 0.712 nan 8.150 nan 0.000 0.457 136 Q N -0.397 119.417 119.800 0.023 0.000 1.948 136 Q HA -0.215 4.125 4.340 0.000 0.000 0.205 136 Q C 2.198 178.200 176.000 0.004 0.000 0.992 136 Q CA 2.110 57.919 55.803 0.009 0.000 0.849 136 Q CB -0.568 28.169 28.738 -0.002 0.000 0.918 136 Q HN 0.795 nan 8.270 nan 0.000 0.421 137 K N 0.282 120.676 120.400 -0.010 0.000 2.059 137 K HA -0.198 4.122 4.320 0.000 0.000 0.212 137 K C 2.317 178.923 176.600 0.009 0.000 1.050 137 K CA 1.539 57.801 56.287 -0.042 0.000 0.927 137 K CB -0.317 32.107 32.500 -0.128 0.000 0.714 137 K HN 0.148 nan 8.250 nan 0.000 0.447 138 L N 0.865 122.128 121.223 0.067 0.000 1.971 138 L HA -0.258 4.082 4.340 0.000 0.000 0.215 138 L C 2.803 179.706 176.870 0.054 0.000 1.072 138 L CA 1.889 56.785 54.840 0.093 0.000 0.758 138 L CB -0.635 41.486 42.059 0.103 0.000 0.889 138 L HN 0.294 nan 8.230 nan 0.000 0.433 139 K N 0.038 120.461 120.400 0.038 0.000 2.059 139 K HA -0.254 4.066 4.320 0.000 0.000 0.212 139 K C 1.768 178.379 176.600 0.018 0.000 1.050 139 K CA 2.136 58.438 56.287 0.026 0.000 0.927 139 K CB -0.105 32.407 32.500 0.019 0.000 0.714 139 K HN 0.283 nan 8.250 nan 0.000 0.447 140 D N 0.328 120.734 120.400 0.009 0.000 2.123 140 D HA -0.180 4.460 4.640 0.000 0.000 0.196 140 D C 1.710 178.012 176.300 0.004 0.000 0.992 140 D CA 1.463 55.462 54.000 -0.002 0.000 0.833 140 D CB -0.080 40.709 40.800 -0.020 0.000 0.954 140 D HN 0.392 nan 8.370 nan 0.000 0.455 141 M N -0.633 118.977 119.600 0.016 0.000 2.561 141 M HA 0.312 4.792 4.480 0.000 0.000 0.238 141 M C 0.655 176.975 176.300 0.034 0.000 1.131 141 M CA 0.306 55.622 55.300 0.027 0.000 1.046 141 M CB 0.367 32.999 32.600 0.053 0.000 1.532 141 M HN -0.031 nan 8.290 nan 0.000 0.497 142 A N 1.497 124.335 122.820 0.031 0.000 3.002 142 A HA -0.120 4.200 4.320 0.000 0.000 0.272 142 A C -0.262 177.345 177.584 0.039 0.000 1.421 142 A CA 0.396 52.450 52.037 0.029 0.000 0.766 142 A CB -2.201 16.812 19.000 0.022 0.000 1.034 142 A HN 0.529 nan 8.150 nan 0.000 0.541 143 L N -1.358 119.896 121.223 0.051 0.000 2.354 143 L HA 0.696 5.036 4.340 0.000 0.000 0.269 143 L C 1.095 177.999 176.870 0.057 0.000 1.005 143 L CA -0.035 54.840 54.840 0.060 0.000 0.819 143 L CB 1.771 43.881 42.059 0.085 0.000 1.311 143 L HN 0.695 nan 8.230 nan 0.000 0.423 144 E N -0.394 119.840 120.200 0.056 0.000 3.001 144 E HA 0.080 4.430 4.350 0.000 0.000 0.211 144 E C -0.575 176.069 176.600 0.073 0.000 1.026 144 E CA -0.436 55.999 56.400 0.058 0.000 1.614 144 E CB 0.587 30.314 29.700 0.045 0.000 1.672 144 E HN 0.486 nan 8.360 nan 0.000 0.869 145 D N 1.839 122.289 120.400 0.082 0.000 2.359 145 D HA 0.363 5.003 4.640 0.000 0.000 0.230 145 D C -1.028 175.381 176.300 0.182 0.000 1.118 145 D CA -0.236 53.855 54.000 0.151 0.000 0.844 145 D CB 1.434 42.295 40.800 0.102 0.000 1.059 145 D HN 0.072 nan 8.370 nan 0.000 0.493 146 V N 1.979 121.998 119.914 0.174 0.000 3.188 146 V HA 0.299 4.419 4.120 0.000 0.000 0.305 146 V C 0.144 175.978 176.094 -0.434 0.000 1.232 146 V CA -0.983 61.288 62.300 -0.050 0.000 1.043 146 V CB 1.785 33.562 31.823 -0.076 0.000 1.068 146 V HN 0.355 nan 8.190 nan 0.000 0.439 147 L N 1.114 122.084 121.223 -0.422 0.000 2.262 147 L HA 0.460 4.800 4.340 0.000 0.000 0.197 147 L C 1.015 177.638 176.870 -0.412 0.000 1.073 147 L CA 1.027 55.534 54.840 -0.555 0.000 0.800 147 L CB -0.056 41.781 42.059 -0.371 0.000 0.987 147 L HN 0.825 nan 8.230 nan 0.000 0.470 148 I N 1.711 122.069 120.570 -0.354 0.000 7.179 148 I HA -0.262 3.908 4.170 0.000 0.000 0.126 148 I C 0.131 176.058 176.117 -0.317 0.000 1.827 148 I CA 0.455 61.483 61.300 -0.454 0.000 2.067 148 I CB -1.708 35.873 38.000 -0.699 0.000 3.592 148 I HN 0.265 nan 8.210 nan 0.000 0.178 149 I N 2.984 123.430 120.570 -0.207 0.000 2.312 149 I HA 0.353 4.524 4.170 0.000 0.000 0.291 149 I C 0.706 176.766 176.117 -0.094 0.000 1.031 149 I CA 0.250 61.468 61.300 -0.136 0.000 1.293 149 I CB 1.494 39.438 38.000 -0.093 0.000 1.403 149 I HN 0.402 nan 8.210 nan 0.000 0.484 150 T N 4.228 118.735 114.554 -0.078 0.000 2.912 150 T HA 0.462 4.812 4.350 0.000 0.000 0.280 150 T C 1.128 175.822 174.700 -0.010 0.000 0.989 150 T CA 0.185 62.267 62.100 -0.029 0.000 0.995 150 T CB 1.492 70.357 68.868 -0.006 0.000 1.077 150 T HN 0.826 nan 8.240 nan 0.000 0.531 151 G N 0.738 109.544 108.800 0.009 0.000 2.505 151 G HA2 -0.085 3.875 3.960 0.000 0.000 0.214 151 G HA3 -0.085 3.875 3.960 0.000 0.000 0.214 151 G C 1.050 175.953 174.900 0.005 0.000 1.237 151 G CA 0.753 45.859 45.100 0.011 0.000 0.802 151 G HN 0.637 nan 8.290 nan 0.000 0.549 152 E N -0.526 119.679 120.200 0.008 0.000 2.538 152 E HA 0.287 4.637 4.350 0.000 0.000 0.207 152 E C 0.106 176.705 176.600 -0.002 0.000 1.002 152 E CA -0.631 55.770 56.400 0.003 0.000 0.952 152 E CB -0.255 29.450 29.700 0.008 0.000 1.031 152 E HN 0.547 nan 8.360 nan 0.000 0.476 153 L N 0.274 121.497 121.223 0.001 0.000 2.277 153 L HA -0.176 4.164 4.340 0.000 0.000 0.461 153 L C -0.675 176.209 176.870 0.023 0.000 1.003 153 L CA 0.328 55.169 54.840 0.002 0.000 1.248 153 L CB -1.422 40.616 42.059 -0.036 0.000 1.025 153 L HN 0.083 nan 8.230 nan 0.000 0.523 154 D N 2.099 122.530 120.400 0.052 0.000 2.466 154 D HA 0.513 5.153 4.640 0.000 0.000 0.262 154 D C 0.570 176.927 176.300 0.094 0.000 1.177 154 D CA 0.422 54.461 54.000 0.065 0.000 1.035 154 D CB 0.992 41.837 40.800 0.075 0.000 1.105 154 D HN 0.815 nan 8.370 nan 0.000 0.551 155 E N -0.836 119.426 120.200 0.103 0.000 2.206 155 E HA -0.011 4.339 4.350 0.000 0.000 0.195 155 E C 1.336 178.035 176.600 0.166 0.000 0.935 155 E CA 0.506 56.997 56.400 0.153 0.000 0.875 155 E CB -0.197 29.572 29.700 0.114 0.000 0.841 155 E HN 0.401 nan 8.360 nan 0.000 0.477 156 N N 0.885 119.649 118.700 0.107 0.000 2.069 156 N HA -0.185 4.555 4.740 0.000 0.000 0.191 156 N C 1.743 177.306 175.510 0.087 0.000 1.031 156 N CA 1.275 54.372 53.050 0.079 0.000 0.852 156 N CB -0.571 37.952 38.487 0.060 0.000 1.018 156 N HN 0.212 nan 8.380 nan 0.000 0.423 157 L N 0.035 121.330 121.223 0.120 0.000 2.265 157 L HA 0.016 4.356 4.340 0.000 0.000 0.215 157 L C 1.895 178.852 176.870 0.144 0.000 1.117 157 L CA 1.085 56.006 54.840 0.134 0.000 0.782 157 L CB -0.427 41.732 42.059 0.166 0.000 0.914 157 L HN 0.150 nan 8.230 nan 0.000 0.441 158 F N -1.808 118.155 119.950 0.022 0.000 2.187 158 F HA -0.128 4.399 4.527 0.000 0.000 0.295 158 F C 1.913 177.725 175.800 0.020 0.000 1.091 158 F CA 0.801 58.807 58.000 0.011 0.000 1.308 158 F CB 0.064 39.069 39.000 0.009 0.000 1.030 158 F HN 0.016 nan 8.300 nan 0.000 0.487 159 L N 1.143 122.265 121.223 -0.168 0.000 2.017 159 L HA 0.029 4.369 4.340 0.000 0.000 0.208 159 L C 1.909 178.667 176.870 -0.187 0.000 1.073 159 L CA 1.362 56.046 54.840 -0.260 0.000 0.745 159 L CB -1.890 40.122 42.059 -0.078 0.000 0.894 159 L HN 0.198 nan 8.230 nan 0.000 0.432 160 A N -2.051 120.723 122.820 -0.076 0.000 2.387 160 A HA 0.381 4.701 4.320 0.000 0.000 0.251 160 A C 1.545 179.090 177.584 -0.065 0.000 1.113 160 A CA 0.839 52.851 52.037 -0.041 0.000 0.794 160 A CB -0.243 18.769 19.000 0.019 0.000 1.069 160 A HN 0.874 nan 8.150 nan 0.000 0.506 161 A N -1.088 121.717 122.820 -0.024 0.000 4.219 161 A HA -0.307 4.013 4.320 0.000 0.000 0.252 161 A C 1.886 179.446 177.584 -0.041 0.000 0.737 161 A CA 2.340 54.368 52.037 -0.015 0.000 1.245 161 A CB -1.923 17.074 19.000 -0.005 0.000 1.105 161 A HN 1.078 nan 8.150 nan 0.000 0.713 162 R N -0.014 120.407 120.500 -0.131 0.000 2.082 162 R HA -0.120 4.220 4.340 0.000 0.000 0.234 162 R C 2.077 178.355 176.300 -0.037 0.000 1.136 162 R CA 2.074 58.085 56.100 -0.148 0.000 0.935 162 R CB -0.390 29.740 30.300 -0.284 0.000 0.842 162 R HN 0.794 nan 8.270 nan 0.000 0.430 163 N N -0.158 118.524 118.700 -0.030 0.000 2.396 163 N HA -0.089 4.651 4.740 0.000 0.000 0.180 163 N C -0.432 175.111 175.510 0.056 0.000 1.028 163 N CA 0.194 53.251 53.050 0.011 0.000 0.893 163 N CB 0.102 38.588 38.487 -0.002 0.000 0.967 163 N HN 0.008 nan 8.380 nan 0.000 0.440 164 L N 1.362 122.616 121.223 0.051 0.000 2.500 164 L HA -0.042 4.298 4.340 0.000 0.000 0.272 164 L C 1.551 178.499 176.870 0.130 0.000 1.149 164 L CA 0.676 55.565 54.840 0.082 0.000 0.897 164 L CB 0.191 42.285 42.059 0.059 0.000 1.178 164 L HN 0.185 nan 8.230 nan 0.000 0.473 165 H N 3.972 123.072 119.070 0.050 0.000 2.399 165 H HA 0.067 4.623 4.556 0.000 0.000 0.300 165 H C 0.701 176.086 175.328 0.096 0.000 1.048 165 H CA 0.698 56.782 56.048 0.060 0.000 1.370 165 H CB 0.718 30.500 29.762 0.033 0.000 1.428 165 H HN 0.591 nan 8.280 nan 0.000 0.534 166 K N 1.343 121.674 120.400 -0.114 0.000 2.591 166 K HA 0.153 4.473 4.320 0.000 0.000 0.197 166 K C -0.237 176.452 176.600 0.148 0.000 1.026 166 K CA -0.004 56.210 56.287 -0.120 0.000 1.127 166 K CB 0.755 33.229 32.500 -0.043 0.000 0.871 166 K HN -0.020 nan 8.250 nan 0.000 0.507 167 V N 0.858 120.874 119.914 0.170 0.000 3.049 167 V HA 0.349 4.469 4.120 0.000 0.000 0.309 167 V C -1.979 174.155 176.094 0.066 0.000 1.148 167 V CA -0.841 61.544 62.300 0.142 0.000 0.990 167 V CB 2.680 34.529 31.823 0.043 0.000 1.039 167 V HN 0.213 nan 8.190 nan 0.000 0.430 168 D N 2.030 122.327 120.400 -0.171 0.000 2.871 168 D HA 0.413 5.053 4.640 0.000 0.000 0.209 168 D C -1.245 174.905 176.300 -0.251 0.000 1.292 168 D CA -0.048 53.856 54.000 -0.160 0.000 0.869 168 D CB 2.141 42.871 40.800 -0.117 0.000 1.663 168 D HN 0.681 nan 8.370 nan 0.000 0.557 169 V N 1.705 121.562 119.914 -0.095 0.000 2.547 169 V HA 0.948 5.068 4.120 0.000 0.000 0.299 169 V C -0.560 175.500 176.094 -0.056 0.000 1.040 169 V CA -0.378 61.856 62.300 -0.109 0.000 0.913 169 V CB 1.652 33.453 31.823 -0.036 0.000 0.992 169 V HN 0.523 nan 8.190 nan 0.000 0.449 170 R N 2.326 122.766 120.500 -0.100 0.000 2.808 170 R HA 0.561 4.901 4.340 0.000 0.000 0.272 170 R C -1.126 175.131 176.300 -0.071 0.000 0.995 170 R CA -0.336 55.717 56.100 -0.079 0.000 0.917 170 R CB 1.697 31.950 30.300 -0.077 0.000 1.217 170 R HN 1.110 nan 8.270 nan 0.000 0.471 171 D N 0.553 120.915 120.400 -0.063 0.000 2.312 171 D HA 0.344 4.984 4.640 0.000 0.000 0.248 171 D C 0.679 176.960 176.300 -0.031 0.000 1.086 171 D CA -0.234 53.739 54.000 -0.044 0.000 0.948 171 D CB 1.476 42.248 40.800 -0.047 0.000 1.162 171 D HN 0.458 nan 8.370 nan 0.000 0.446 172 A N 1.707 124.517 122.820 -0.017 0.000 1.873 172 A HA -0.198 4.122 4.320 0.000 0.000 0.218 172 A C 2.149 179.736 177.584 0.004 0.000 1.193 172 A CA 2.615 54.650 52.037 -0.004 0.000 0.629 172 A CB -1.751 17.255 19.000 0.009 0.000 0.826 172 A HN 0.841 nan 8.150 nan 0.000 0.447 173 T N -2.676 111.881 114.554 0.005 0.000 3.155 173 T HA 0.204 4.554 4.350 0.000 0.000 0.264 173 T C 1.439 176.150 174.700 0.018 0.000 1.160 173 T CA 1.484 63.593 62.100 0.015 0.000 1.075 173 T CB -0.282 68.590 68.868 0.008 0.000 0.921 173 T HN 0.421 nan 8.240 nan 0.000 0.533 174 G N 1.155 109.958 108.800 0.005 0.000 2.564 174 G HA2 0.242 4.202 3.960 0.000 0.000 0.212 174 G HA3 0.242 4.202 3.960 0.000 0.000 0.212 174 G C 0.562 175.478 174.900 0.026 0.000 1.199 174 G CA -0.108 44.996 45.100 0.007 0.000 0.832 174 G HN 0.700 nan 8.290 nan 0.000 0.565 175 I N 2.295 122.867 120.570 0.003 0.000 2.735 175 I HA -0.242 3.928 4.170 0.000 0.000 0.129 175 I C -0.602 175.531 176.117 0.026 0.000 0.883 175 I CA 0.824 62.123 61.300 -0.002 0.000 2.782 175 I CB -0.110 37.888 38.000 -0.003 0.000 0.556 175 I HN 0.563 nan 8.210 nan 0.000 0.352 176 D N 7.437 127.825 120.400 -0.020 0.000 2.450 176 D HA 0.608 5.248 4.640 0.000 0.000 0.238 176 D C -2.425 173.784 176.300 -0.152 0.000 1.020 176 D CA -1.597 52.364 54.000 -0.064 0.000 1.010 176 D CB 1.377 42.061 40.800 -0.193 0.000 1.342 176 D HN 0.132 nan 8.370 nan 0.000 0.530 177 P HA -0.163 nan 4.420 nan 0.000 0.210 177 P C 1.734 178.926 177.300 -0.181 0.000 1.189 177 P CA 1.376 64.361 63.100 -0.192 0.000 0.920 177 P CB -0.056 31.546 31.700 -0.163 0.000 0.782 178 V N 0.305 120.049 119.914 -0.284 0.000 2.255 178 V HA -0.273 3.847 4.120 0.000 0.000 0.247 178 V C 2.198 178.264 176.094 -0.046 0.000 1.051 178 V CA 3.149 65.362 62.300 -0.146 0.000 1.018 178 V CB -1.736 30.008 31.823 -0.130 0.000 0.641 178 V HN 0.239 nan 8.190 nan 0.000 0.445 179 S N 0.304 115.983 115.700 -0.034 0.000 2.419 179 S HA -0.195 4.275 4.470 0.000 0.000 0.235 179 S C 2.024 176.714 174.600 0.150 0.000 1.019 179 S CA 2.018 60.305 58.200 0.145 0.000 0.982 179 S CB -0.990 62.293 63.200 0.139 0.000 0.789 179 S HN 0.629 nan 8.310 nan 0.000 0.490 180 L N 0.182 121.421 121.223 0.027 0.000 2.127 180 L HA -0.051 4.289 4.340 0.000 0.000 0.211 180 L C 2.342 179.250 176.870 0.064 0.000 1.089 180 L CA 1.453 56.307 54.840 0.023 0.000 0.757 180 L CB -0.420 41.627 42.059 -0.020 0.000 0.899 180 L HN 0.367 nan 8.230 nan 0.000 0.434 181 I N -1.136 119.467 120.570 0.055 0.000 2.867 181 I HA -0.057 4.113 4.170 0.000 0.000 0.265 181 I C 2.551 178.700 176.117 0.052 0.000 1.162 181 I CA 0.605 61.933 61.300 0.046 0.000 1.471 181 I CB -0.185 37.830 38.000 0.024 0.000 1.123 181 I HN 0.064 nan 8.210 nan 0.000 0.440 182 A N 0.781 123.645 122.820 0.073 0.000 2.070 182 A HA -0.032 4.288 4.320 0.000 0.000 0.220 182 A C 0.729 178.182 177.584 -0.219 0.000 1.159 182 A CA 1.102 53.092 52.037 -0.078 0.000 0.656 182 A CB -0.515 18.395 19.000 -0.150 0.000 0.800 182 A HN 0.251 nan 8.150 nan 0.000 0.453 183 F N -1.057 118.867 119.950 -0.042 0.000 2.483 183 F HA 0.341 4.868 4.527 0.000 0.000 0.329 183 F C 1.049 176.826 175.800 -0.037 0.000 1.064 183 F CA -1.097 56.876 58.000 -0.045 0.000 0.986 183 F CB 0.822 39.791 39.000 -0.051 0.000 1.218 183 F HN -0.030 nan 8.300 nan 0.000 0.484 184 D N 0.322 120.808 120.400 0.144 0.000 2.097 184 D HA -0.078 4.562 4.640 0.000 0.000 0.195 184 D C 0.384 176.725 176.300 0.069 0.000 0.989 184 D CA 1.671 55.712 54.000 0.069 0.000 0.827 184 D CB 0.238 41.068 40.800 0.049 0.000 0.966 184 D HN 0.214 nan 8.370 nan 0.000 0.456 185 K N -0.062 120.389 120.400 0.085 0.000 2.435 185 K HA 0.479 4.799 4.320 0.000 0.000 0.251 185 K C -0.851 175.765 176.600 0.027 0.000 0.954 185 K CA -0.875 55.439 56.287 0.046 0.000 0.820 185 K CB 3.167 35.685 32.500 0.030 0.000 1.292 185 K HN -0.098 nan 8.250 nan 0.000 0.436 186 V N 1.498 121.409 119.914 -0.004 0.000 2.540 186 V HA 0.322 4.442 4.120 0.000 0.000 0.302 186 V C 0.334 176.394 176.094 -0.058 0.000 1.035 186 V CA -0.494 61.769 62.300 -0.062 0.000 0.873 186 V CB 1.677 33.472 31.823 -0.047 0.000 0.992 186 V HN 0.554 nan 8.190 nan 0.000 0.428 187 V N 5.890 125.741 119.914 -0.105 0.000 2.300 187 V HA 0.263 4.383 4.120 0.000 0.000 0.233 187 V C 1.136 177.201 176.094 -0.048 0.000 1.052 187 V CA 1.415 63.671 62.300 -0.072 0.000 1.026 187 V CB -0.420 31.339 31.823 -0.108 0.000 0.661 187 V HN 1.128 nan 8.190 nan 0.000 0.470 188 M N 0.515 120.071 119.600 -0.074 0.000 4.047 188 M HA -0.138 4.342 4.480 0.000 0.000 0.157 188 M C -0.134 176.167 176.300 0.001 0.000 1.532 188 M CA 0.535 55.816 55.300 -0.031 0.000 1.097 188 M CB -0.488 32.109 32.600 -0.005 0.000 1.346 188 M HN 0.659 nan 8.290 nan 0.000 0.190 189 T N 2.275 116.837 114.554 0.014 0.000 2.934 189 T HA 0.827 5.177 4.350 0.000 0.000 0.283 189 T C 1.110 175.820 174.700 0.016 0.000 1.005 189 T CA -0.240 61.880 62.100 0.033 0.000 1.041 189 T CB 1.749 70.650 68.868 0.055 0.000 1.042 189 T HN 1.063 nan 8.240 nan 0.000 0.505 190 A N 1.462 124.288 122.820 0.010 0.000 1.892 190 A HA -0.150 4.170 4.320 0.000 0.000 0.218 190 A C 2.026 179.616 177.584 0.010 0.000 1.188 190 A CA 2.385 54.421 52.037 -0.001 0.000 0.631 190 A CB -1.534 17.464 19.000 -0.003 0.000 0.822 190 A HN 1.058 nan 8.150 nan 0.000 0.447 191 D N -0.167 120.243 120.400 0.017 0.000 2.248 191 D HA -0.215 4.425 4.640 0.000 0.000 0.191 191 D C 1.804 178.117 176.300 0.022 0.000 1.013 191 D CA 2.420 56.432 54.000 0.020 0.000 0.883 191 D CB -0.257 40.559 40.800 0.026 0.000 0.915 191 D HN 0.416 nan 8.370 nan 0.000 0.448 192 A N -0.753 122.081 122.820 0.023 0.000 1.956 192 A HA 0.125 4.445 4.320 0.000 0.000 0.212 192 A C 2.586 180.198 177.584 0.046 0.000 1.188 192 A CA 0.794 52.847 52.037 0.027 0.000 0.675 192 A CB -0.420 18.590 19.000 0.017 0.000 0.845 192 A HN 0.169 nan 8.150 nan 0.000 0.455 193 V N 0.778 120.722 119.914 0.050 0.000 2.282 193 V HA -0.323 3.797 4.120 0.000 0.000 0.249 193 V C 2.553 178.705 176.094 0.097 0.000 1.057 193 V CA 2.518 64.873 62.300 0.091 0.000 1.032 193 V CB -0.579 31.257 31.823 0.022 0.000 0.645 193 V HN 0.670 nan 8.190 nan 0.000 0.447 194 K N -0.740 119.693 120.400 0.055 0.000 2.089 194 K HA -0.283 4.038 4.320 0.000 0.000 0.210 194 K C 2.224 178.856 176.600 0.053 0.000 1.048 194 K CA 2.025 58.342 56.287 0.050 0.000 0.926 194 K CB -0.116 32.403 32.500 0.030 0.000 0.714 194 K HN 0.565 nan 8.250 nan 0.000 0.448 195 Q N -0.179 119.649 119.800 0.047 0.000 2.020 195 Q HA -0.108 4.232 4.340 0.000 0.000 0.198 195 Q C 2.168 178.196 176.000 0.046 0.000 0.974 195 Q CA 1.425 57.252 55.803 0.039 0.000 0.829 195 Q CB -0.056 28.699 28.738 0.029 0.000 0.894 195 Q HN 0.162 nan 8.270 nan 0.000 0.433 196 V N 1.393 121.344 119.914 0.062 0.000 2.568 196 V HA -0.252 3.868 4.120 0.000 0.000 0.253 196 V C 1.989 178.111 176.094 0.046 0.000 1.072 196 V CA 1.667 63.998 62.300 0.053 0.000 1.084 196 V CB -0.496 31.372 31.823 0.074 0.000 0.676 196 V HN 0.312 nan 8.190 nan 0.000 0.469 197 E N 0.508 120.764 120.200 0.093 0.000 1.992 197 E HA -0.249 4.101 4.350 0.000 0.000 0.202 197 E C 2.072 178.695 176.600 0.038 0.000 1.007 197 E CA 1.849 58.302 56.400 0.088 0.000 0.857 197 E CB -0.369 29.397 29.700 0.110 0.000 0.796 197 E HN 0.564 nan 8.360 nan 0.000 0.486 198 E N 0.008 120.231 120.200 0.038 0.000 2.164 198 E HA -0.358 3.992 4.350 0.000 0.000 0.233 198 E C 2.060 178.670 176.600 0.017 0.000 1.073 198 E CA 2.446 58.861 56.400 0.025 0.000 0.941 198 E CB -0.385 29.329 29.700 0.025 0.000 0.820 198 E HN 0.283 nan 8.360 nan 0.000 0.486 199 M N -0.872 118.739 119.600 0.019 0.000 2.609 199 M HA -0.297 4.183 4.480 0.000 0.000 0.261 199 M C 1.798 178.102 176.300 0.007 0.000 1.061 199 M CA 1.905 57.217 55.300 0.019 0.000 1.068 199 M CB -0.314 32.299 32.600 0.022 0.000 1.258 199 M HN 0.210 nan 8.290 nan 0.000 0.471 200 L N -0.353 120.858 121.223 -0.020 0.000 2.217 200 L HA 0.122 4.462 4.340 0.000 0.000 0.211 200 L C 1.335 178.184 176.870 -0.034 0.000 1.107 200 L CA 1.287 56.098 54.840 -0.049 0.000 0.783 200 L CB -2.283 39.705 42.059 -0.119 0.000 0.919 200 L HN 0.611 nan 8.230 nan 0.000 0.442 201 A N 0.000 122.809 122.820 -0.018 0.000 2.254 201 A HA 0.000 4.320 4.320 0.000 0.000 0.244 201 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 201 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486