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 2ajv_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVITQDELS NPVTSGESVS IScRSSKDGR TYLNWFLQRP GQSPQLLIYL DATA SEQUENCE MSTRASGVSD RFSGSGSGTD FTLEISRVKA EDVGVYYcQQ FVEYPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.292 176.300 -0.013 0.000 2.045 1 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 1 D CB 0.000 40.763 40.800 -0.062 0.000 0.688 2 I N 2.319 122.882 120.570 -0.012 0.000 2.618 2 I HA 0.154 4.322 4.170 -0.004 0.000 0.284 2 I C 0.058 176.189 176.117 0.024 0.000 1.146 2 I CA -0.165 61.144 61.300 0.014 0.000 1.425 2 I CB 1.182 39.197 38.000 0.025 0.000 1.383 2 I HN 0.044 nan 8.210 nan 0.000 0.562 3 V N 7.612 127.548 119.914 0.037 0.000 2.394 3 V HA 0.345 4.463 4.120 -0.004 0.000 0.282 3 V C 0.214 176.349 176.094 0.067 0.000 1.031 3 V CA -0.573 61.756 62.300 0.049 0.000 0.881 3 V CB 1.544 33.394 31.823 0.044 0.000 0.982 3 V HN 0.379 nan 8.190 nan 0.000 0.451 4 I N 3.873 124.489 120.570 0.077 0.000 2.404 4 I HA 0.495 4.662 4.170 -0.004 0.000 0.293 4 I C 0.313 176.491 176.117 0.101 0.000 0.992 4 I CA -0.024 61.331 61.300 0.092 0.000 1.149 4 I CB 1.833 39.879 38.000 0.076 0.000 1.315 4 I HN 0.573 nan 8.210 nan 0.000 0.446 5 T N 6.393 121.011 114.554 0.107 0.000 2.856 5 T HA 0.513 4.861 4.350 -0.004 0.000 0.283 5 T C -0.247 174.527 174.700 0.123 0.000 1.008 5 T CA -0.676 61.486 62.100 0.103 0.000 0.997 5 T CB 2.039 70.957 68.868 0.083 0.000 0.992 5 T HN 0.422 nan 8.240 nan 0.000 0.454 6 Q N 1.498 121.374 119.800 0.127 0.000 2.345 6 Q HA 0.378 4.716 4.340 -0.004 0.000 0.268 6 Q C -1.056 175.020 176.000 0.127 0.000 1.054 6 Q CA -1.075 54.821 55.803 0.154 0.000 0.835 6 Q CB 1.857 30.700 28.738 0.174 0.000 1.339 6 Q HN 0.553 nan 8.270 nan 0.000 0.447 7 D N 1.877 122.359 120.400 0.136 0.000 2.255 7 D HA 0.071 4.709 4.640 -0.004 0.000 0.249 7 D C -0.350 176.003 176.300 0.088 0.000 1.078 7 D CA -0.044 54.014 54.000 0.098 0.000 0.896 7 D CB 1.160 42.011 40.800 0.087 0.000 1.194 7 D HN 0.426 nan 8.370 nan 0.000 0.429 8 E N 1.159 121.399 120.200 0.066 0.000 2.398 8 E HA 0.137 4.484 4.350 -0.004 0.000 0.263 8 E C -0.375 176.254 176.600 0.048 0.000 1.046 8 E CA -0.416 56.017 56.400 0.056 0.000 0.908 8 E CB 0.671 30.397 29.700 0.043 0.000 0.963 8 E HN 0.293 nan 8.360 nan 0.000 0.431 9 L N 3.985 125.236 121.223 0.046 0.000 2.278 9 L HA 0.068 4.406 4.340 -0.004 0.000 0.287 9 L C 1.393 178.283 176.870 0.034 0.000 1.072 9 L CA -0.224 54.636 54.840 0.034 0.000 0.819 9 L CB 1.084 43.161 42.059 0.031 0.000 1.176 9 L HN 0.684 nan 8.230 nan 0.000 0.435 10 S N 1.866 117.581 115.700 0.026 0.000 2.453 10 S HA 0.026 4.493 4.470 -0.004 0.000 0.231 10 S C 0.744 175.361 174.600 0.028 0.000 1.005 10 S CA 0.283 58.497 58.200 0.024 0.000 0.949 10 S CB -0.041 63.170 63.200 0.018 0.000 0.774 10 S HN 0.665 nan 8.310 nan 0.000 0.510 11 N N 1.736 120.456 118.700 0.033 0.000 2.235 11 N HA 0.475 5.212 4.740 -0.004 0.000 0.293 11 N C -3.198 172.346 175.510 0.057 0.000 1.083 11 N CA -1.363 51.713 53.050 0.043 0.000 0.801 11 N CB 2.215 40.721 38.487 0.032 0.000 1.559 11 N HN 0.120 nan 8.380 nan 0.000 0.472 12 P HA 0.182 nan 4.420 nan 0.000 0.274 12 P C -0.630 176.709 177.300 0.066 0.000 1.231 12 P CA -0.259 62.906 63.100 0.108 0.000 0.790 12 P CB 0.993 32.812 31.700 0.197 0.000 0.951 13 V N 2.363 122.304 119.914 0.044 0.000 2.417 13 V HA 0.222 4.340 4.120 -0.004 0.000 0.291 13 V C 0.643 176.732 176.094 -0.009 0.000 1.024 13 V CA -0.344 61.959 62.300 0.006 0.000 0.861 13 V CB 1.360 33.174 31.823 -0.015 0.000 0.985 13 V HN 0.566 nan 8.190 nan 0.000 0.436 14 T N 3.512 118.054 114.554 -0.019 0.000 2.907 14 T HA 0.192 4.540 4.350 -0.004 0.000 0.298 14 T C 0.616 175.290 174.700 -0.045 0.000 1.017 14 T CA -0.237 61.841 62.100 -0.037 0.000 1.118 14 T CB 0.739 69.588 68.868 -0.031 0.000 0.948 14 T HN 0.958 nan 8.240 nan 0.000 0.531 15 S N 1.966 117.634 115.700 -0.054 0.000 2.563 15 S HA 0.361 4.829 4.470 -0.004 0.000 0.294 15 S C 1.540 176.110 174.600 -0.049 0.000 1.279 15 S CA -0.093 58.077 58.200 -0.051 0.000 1.069 15 S CB 0.041 63.211 63.200 -0.051 0.000 0.828 15 S HN 1.380 nan 8.310 nan 0.000 0.497 16 G N 2.088 110.856 108.800 -0.054 0.000 2.254 16 G HA2 -0.216 3.741 3.960 -0.004 0.000 0.225 16 G HA3 -0.216 3.741 3.960 -0.004 0.000 0.225 16 G C -0.102 174.762 174.900 -0.059 0.000 1.003 16 G CA 0.064 45.131 45.100 -0.054 0.000 0.622 16 G HN 0.784 nan 8.290 nan 0.000 0.507 17 E N 0.756 120.921 120.200 -0.057 0.000 2.371 17 E HA 0.570 4.918 4.350 -0.004 0.000 0.257 17 E C -0.031 176.519 176.600 -0.083 0.000 1.134 17 E CA 0.228 56.592 56.400 -0.060 0.000 0.919 17 E CB 0.828 30.499 29.700 -0.048 0.000 1.025 17 E HN 0.239 nan 8.360 nan 0.000 0.438 18 S N 0.254 115.901 115.700 -0.088 0.000 2.621 18 S HA 0.568 5.036 4.470 -0.004 0.000 0.302 18 S C -1.065 173.467 174.600 -0.113 0.000 1.093 18 S CA -0.775 57.355 58.200 -0.118 0.000 1.017 18 S CB 1.956 65.087 63.200 -0.114 0.000 1.077 18 S HN 0.274 nan 8.310 nan 0.000 0.517 19 V N 1.562 121.389 119.914 -0.145 0.000 2.932 19 V HA 0.633 4.751 4.120 -0.004 0.000 0.307 19 V C -1.248 174.746 176.094 -0.167 0.000 1.147 19 V CA -0.452 61.768 62.300 -0.134 0.000 0.951 19 V CB 2.434 34.180 31.823 -0.128 0.000 1.031 19 V HN 0.922 nan 8.190 nan 0.000 0.426 20 S N 6.657 122.279 115.700 -0.131 0.000 2.475 20 S HA 0.740 5.208 4.470 -0.004 0.000 0.298 20 S C -0.558 173.964 174.600 -0.130 0.000 1.119 20 S CA -0.473 57.643 58.200 -0.139 0.000 1.085 20 S CB 1.440 64.591 63.200 -0.081 0.000 1.028 20 S HN 0.602 nan 8.310 nan 0.000 0.489 21 I N 2.602 123.062 120.570 -0.184 0.000 2.465 21 I HA 0.419 4.587 4.170 -0.004 0.000 0.291 21 I C -0.112 176.035 176.117 0.049 0.000 1.014 21 I CA -0.384 60.849 61.300 -0.111 0.000 1.093 21 I CB 2.078 39.916 38.000 -0.271 0.000 1.267 21 I HN 0.719 nan 8.210 nan 0.000 0.431 22 S N 4.630 120.461 115.700 0.218 0.000 2.566 22 S HA 0.830 5.298 4.470 -0.004 0.000 0.298 22 S C -0.598 174.261 174.600 0.432 0.000 1.083 22 S CA -0.770 57.636 58.200 0.343 0.000 0.978 22 S CB 2.002 65.310 63.200 0.180 0.000 1.073 22 S HN 0.829 nan 8.310 nan 0.000 0.491 23 c N 0.566 119.435 118.600 0.449 0.000 3.090 23 c HA 0.900 5.467 4.570 -0.004 0.000 0.305 23 c C -0.891 173.372 174.090 0.287 0.000 1.292 23 c CA -0.840 55.673 56.329 0.307 0.000 1.482 23 c CB 0.956 43.563 42.510 0.161 0.000 1.897 23 c HN 1.083 nan 8.230 nan 0.000 0.469 24 R N 0.989 121.614 120.500 0.208 0.000 2.744 24 R HA 0.753 5.090 4.340 -0.004 0.000 0.279 24 R C -0.960 175.455 176.300 0.192 0.000 0.977 24 R CA -0.182 55.996 56.100 0.130 0.000 0.906 24 R CB 2.329 32.663 30.300 0.056 0.000 1.197 24 R HN 0.902 nan 8.270 nan 0.000 0.463 25 S N -0.194 115.632 115.700 0.210 0.000 2.503 25 S HA 0.143 4.611 4.470 -0.004 0.000 0.301 25 S C 0.930 175.596 174.600 0.110 0.000 1.087 25 S CA -0.628 57.692 58.200 0.199 0.000 1.042 25 S CB 1.456 64.849 63.200 0.320 0.000 1.043 25 S HN 0.684 nan 8.310 nan 0.000 0.489 26 S N 3.428 119.178 115.700 0.085 0.000 2.547 26 S HA -0.014 4.454 4.470 -0.004 0.000 0.235 26 S C 1.075 175.708 174.600 0.055 0.000 0.980 26 S CA 0.936 59.170 58.200 0.057 0.000 0.941 26 S CB -0.414 62.813 63.200 0.045 0.000 0.763 26 S HN 0.860 nan 8.310 nan 0.000 0.532 27 K N 0.273 120.725 120.400 0.087 0.000 2.590 27 K HA 0.098 4.415 4.320 -0.004 0.000 0.218 27 K C 0.301 176.948 176.600 0.078 0.000 1.536 27 K CA 0.602 56.929 56.287 0.068 0.000 1.013 27 K CB -0.162 32.364 32.500 0.043 0.000 1.265 27 K HN 0.284 nan 8.250 nan 0.000 0.603 28 D N 1.240 121.708 120.400 0.113 0.000 2.328 28 D HA 0.117 4.755 4.640 -0.004 0.000 0.226 28 D C 1.209 177.568 176.300 0.098 0.000 1.066 28 D CA 0.813 54.879 54.000 0.110 0.000 0.861 28 D CB 0.453 41.338 40.800 0.143 0.000 0.912 28 D HN 0.465 nan 8.370 nan 0.000 0.521 29 G N 0.237 109.096 108.800 0.099 0.000 2.205 29 G HA2 -0.326 3.632 3.960 -0.004 0.000 0.261 29 G HA3 -0.326 3.632 3.960 -0.004 0.000 0.261 29 G C 0.360 175.295 174.900 0.059 0.000 0.980 29 G CA 0.066 45.209 45.100 0.071 0.000 0.632 29 G HN 0.479 nan 8.290 nan 0.000 0.533 30 R N 0.400 120.945 120.500 0.075 0.000 2.500 30 R HA 0.563 4.900 4.340 -0.004 0.000 0.277 30 R C -0.550 175.735 176.300 -0.026 0.000 1.026 30 R CA -0.007 56.056 56.100 -0.060 0.000 1.058 30 R CB 0.892 31.047 30.300 -0.241 0.000 1.078 30 R HN 0.139 nan 8.270 nan 0.000 0.509 31 T N 2.595 117.073 114.554 -0.126 0.000 2.772 31 T HA 0.236 4.583 4.350 -0.004 0.000 0.288 31 T C -0.840 173.768 174.700 -0.152 0.000 0.994 31 T CA -0.422 61.679 62.100 0.002 0.000 0.951 31 T CB 0.321 69.239 68.868 0.083 0.000 0.933 31 T HN 0.339 nan 8.240 nan 0.000 0.447 32 Y N 4.095 124.386 120.300 -0.015 0.000 2.724 32 Y HA 0.435 4.983 4.550 -0.003 0.000 0.332 32 Y C 0.082 175.905 175.900 -0.127 0.000 1.276 32 Y CA -0.839 57.251 58.100 -0.017 0.000 1.597 32 Y CB 0.251 38.761 38.460 0.083 0.000 1.584 32 Y HN 0.294 nan 8.280 nan 0.000 0.478 33 L N 3.496 124.604 121.223 -0.192 0.000 2.438 33 L HA 0.567 4.905 4.340 -0.004 0.000 0.270 33 L C -1.607 175.064 176.870 -0.332 0.000 0.972 33 L CA -0.429 54.167 54.840 -0.407 0.000 0.831 33 L CB 1.628 43.174 42.059 -0.855 0.000 1.273 33 L HN 0.410 nan 8.230 nan 0.000 0.405 34 N N 3.774 122.274 118.700 -0.334 0.000 2.417 34 N HA 0.508 5.246 4.740 -0.004 0.000 0.300 34 N C -1.553 173.740 175.510 -0.362 0.000 1.102 34 N CA -0.070 52.800 53.050 -0.299 0.000 0.886 34 N CB 1.540 39.846 38.487 -0.302 0.000 1.203 34 N HN 0.510 nan 8.380 nan 0.000 0.496 35 W N 0.925 122.098 121.300 -0.211 0.000 2.702 35 W HA 0.537 5.195 4.660 -0.003 0.000 0.331 35 W C -0.738 175.646 176.519 -0.224 0.000 1.049 35 W CA -0.533 56.788 57.345 -0.041 0.000 1.230 35 W CB 1.037 30.523 29.460 0.043 0.000 1.408 35 W HN 0.304 nan 8.180 nan 0.000 0.492 36 F N 3.089 123.306 119.950 0.445 0.000 2.561 36 F HA 0.598 5.123 4.527 -0.003 0.000 0.321 36 F C -0.487 175.440 175.800 0.212 0.000 1.065 36 F CA -1.299 56.863 58.000 0.270 0.000 0.934 36 F CB 1.468 40.621 39.000 0.256 0.000 1.215 36 F HN -0.034 nan 8.300 nan 0.000 0.471 37 L N 2.406 123.738 121.223 0.181 0.000 2.333 37 L HA 0.491 4.829 4.340 -0.004 0.000 0.280 37 L C -0.894 175.954 176.870 -0.036 0.000 1.004 37 L CA -0.354 54.369 54.840 -0.195 0.000 0.820 37 L CB 1.646 43.464 42.059 -0.401 0.000 1.247 37 L HN 0.690 nan 8.230 nan 0.000 0.416 38 Q N 5.040 124.825 119.800 -0.026 0.000 2.425 38 Q HA 0.433 4.771 4.340 -0.004 0.000 0.254 38 Q C -0.730 175.251 176.000 -0.032 0.000 1.032 38 Q CA -0.594 55.229 55.803 0.032 0.000 0.798 38 Q CB 0.803 29.641 28.738 0.167 0.000 1.210 38 Q HN 0.684 nan 8.270 nan 0.000 0.491 39 R N 3.423 123.898 120.500 -0.042 0.000 2.641 39 R HA 0.234 4.571 4.340 -0.004 0.000 0.269 39 R C -2.264 174.033 176.300 -0.005 0.000 1.074 39 R CA -1.630 54.452 56.100 -0.031 0.000 1.133 39 R CB -0.016 30.270 30.300 -0.023 0.000 1.029 39 R HN 0.474 nan 8.270 nan 0.000 0.488 40 P HA -0.064 nan 4.420 nan 0.000 0.261 40 P C 0.464 177.769 177.300 0.008 0.000 1.183 40 P CA 1.110 64.219 63.100 0.015 0.000 0.761 40 P CB 0.412 32.120 31.700 0.013 0.000 0.785 41 G N 1.894 110.702 108.800 0.012 0.000 2.184 41 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.264 41 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.264 41 G C 0.110 175.007 174.900 -0.005 0.000 0.975 41 G CA -0.111 44.992 45.100 0.005 0.000 0.642 41 G HN 0.573 nan 8.290 nan 0.000 0.536 42 Q N -0.136 119.660 119.800 -0.008 0.000 2.333 42 Q HA 0.657 4.995 4.340 -0.004 0.000 0.266 42 Q C 0.016 176.000 176.000 -0.027 0.000 1.053 42 Q CA -0.563 55.231 55.803 -0.015 0.000 0.890 42 Q CB 1.413 30.143 28.738 -0.013 0.000 1.337 42 Q HN 0.227 nan 8.270 nan 0.000 0.474 43 S N 1.845 117.525 115.700 -0.033 0.000 2.585 43 S HA 0.221 4.688 4.470 -0.004 0.000 0.273 43 S C -2.264 172.311 174.600 -0.043 0.000 1.339 43 S CA -0.898 57.269 58.200 -0.054 0.000 1.028 43 S CB 0.040 63.211 63.200 -0.047 0.000 0.906 43 S HN 0.325 nan 8.310 nan 0.000 0.528 44 P HA 0.085 nan 4.420 nan 0.000 0.266 44 P C -0.754 176.607 177.300 0.102 0.000 1.195 44 P CA -0.043 63.039 63.100 -0.029 0.000 0.768 44 P CB 0.303 31.834 31.700 -0.281 0.000 0.838 45 Q N 2.696 122.613 119.800 0.195 0.000 2.331 45 Q HA 0.393 4.731 4.340 -0.004 0.000 0.267 45 Q C -1.145 175.000 176.000 0.243 0.000 1.006 45 Q CA -1.088 54.815 55.803 0.167 0.000 0.818 45 Q CB 1.024 29.783 28.738 0.035 0.000 1.276 45 Q HN 0.266 nan 8.270 nan 0.000 0.450 46 L N 4.802 126.116 121.223 0.152 0.000 2.455 46 L HA 0.089 4.426 4.340 -0.004 0.000 0.272 46 L C -0.267 176.513 176.870 -0.151 0.000 1.174 46 L CA 0.790 55.503 54.840 -0.212 0.000 0.869 46 L CB 0.532 42.443 42.059 -0.247 0.000 1.130 46 L HN 0.934 nan 8.230 nan 0.000 0.474 47 L N 5.088 126.207 121.223 -0.174 0.000 2.349 47 L HA 0.310 4.648 4.340 -0.004 0.000 0.200 47 L C -0.085 176.767 176.870 -0.031 0.000 1.064 47 L CA 0.083 54.844 54.840 -0.131 0.000 0.821 47 L CB 0.134 42.093 42.059 -0.167 0.000 1.027 47 L HN 0.430 nan 8.230 nan 0.000 0.476 48 I N -0.422 120.156 120.570 0.013 0.000 2.656 48 I HA 0.295 4.462 4.170 -0.004 0.000 0.292 48 I C -1.174 174.981 176.117 0.064 0.000 1.144 48 I CA -0.643 60.700 61.300 0.072 0.000 1.038 48 I CB 1.942 40.054 38.000 0.187 0.000 1.244 48 I HN -0.006 nan 8.210 nan 0.000 0.420 49 Y N 3.374 123.590 120.300 -0.140 0.000 2.634 49 Y HA 0.753 5.301 4.550 -0.003 0.000 0.340 49 Y C 0.424 176.216 175.900 -0.180 0.000 1.058 49 Y CA -1.849 56.127 58.100 -0.206 0.000 1.081 49 Y CB 0.964 39.272 38.460 -0.254 0.000 1.295 49 Y HN 0.423 nan 8.280 nan 0.000 0.487 50 L N 2.293 123.383 121.223 -0.222 0.000 3.737 50 L HA -0.405 3.932 4.340 -0.004 0.000 0.418 50 L C 1.256 177.968 176.870 -0.264 0.000 1.216 50 L CA 1.078 55.701 54.840 -0.362 0.000 0.915 50 L CB -1.129 40.654 42.059 -0.461 0.000 1.834 50 L HN 1.089 nan 8.230 nan 0.000 0.943 51 M N -1.453 118.043 119.600 -0.173 0.000 2.822 51 M HA -0.436 4.042 4.480 -0.004 0.000 0.153 51 M C 1.010 177.330 176.300 0.033 0.000 0.689 51 M CA 2.534 57.806 55.300 -0.046 0.000 0.586 51 M CB -0.899 31.700 32.600 -0.002 0.000 2.147 51 M HN 0.676 nan 8.290 nan 0.000 0.262 52 S N -2.368 113.287 115.700 -0.075 0.000 2.817 52 S HA 0.284 4.752 4.470 -0.004 0.000 0.262 52 S C 0.160 174.676 174.600 -0.141 0.000 1.051 52 S CA 0.070 58.235 58.200 -0.058 0.000 1.185 52 S CB 0.874 64.052 63.200 -0.037 0.000 1.152 52 S HN 0.416 nan 8.310 nan 0.000 0.653 53 T N 3.566 117.940 114.554 -0.301 0.000 2.743 53 T HA 0.391 4.738 4.350 -0.004 0.000 0.293 53 T C -0.073 174.449 174.700 -0.297 0.000 0.945 53 T CA -0.376 61.482 62.100 -0.404 0.000 1.030 53 T CB 0.758 69.135 68.868 -0.820 0.000 0.912 53 T HN 0.254 nan 8.240 nan 0.000 0.483 54 R N 2.009 122.441 120.500 -0.113 0.000 2.489 54 R HA 0.433 4.771 4.340 -0.004 0.000 0.287 54 R C 0.679 177.033 176.300 0.089 0.000 1.053 54 R CA -0.383 55.716 56.100 -0.001 0.000 1.036 54 R CB 0.475 30.791 30.300 0.027 0.000 0.966 54 R HN 0.754 nan 8.270 nan 0.000 0.432 55 A N 2.466 125.375 122.820 0.148 0.000 2.448 55 A HA 0.026 4.343 4.320 -0.004 0.000 0.239 55 A C 0.375 178.006 177.584 0.079 0.000 1.080 55 A CA -0.061 52.075 52.037 0.165 0.000 0.779 55 A CB 0.492 19.520 19.000 0.047 0.000 1.026 55 A HN 0.714 nan 8.150 nan 0.000 0.499 56 S N 0.436 116.171 115.700 0.057 0.000 2.552 56 S HA 0.392 4.860 4.470 -0.004 0.000 0.289 56 S C 1.441 176.052 174.600 0.018 0.000 1.304 56 S CA 1.002 59.222 58.200 0.033 0.000 1.063 56 S CB -0.301 62.908 63.200 0.015 0.000 0.848 56 S HN 2.536 nan 8.310 nan 0.000 0.499 57 G N 2.725 111.538 108.800 0.021 0.000 2.179 57 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.260 57 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.260 57 G C 0.165 175.079 174.900 0.024 0.000 0.977 57 G CA 0.129 45.240 45.100 0.018 0.000 0.641 57 G HN 1.084 nan 8.290 nan 0.000 0.533 58 V N 1.488 121.417 119.914 0.024 0.000 2.614 58 V HA 0.544 4.662 4.120 -0.004 0.000 0.291 58 V C 1.403 177.556 176.094 0.098 0.000 1.049 58 V CA 0.439 62.754 62.300 0.025 0.000 1.038 58 V CB 1.589 33.401 31.823 -0.017 0.000 0.980 58 V HN 0.674 nan 8.190 nan 0.000 0.481 59 S N 2.493 118.301 115.700 0.179 0.000 2.552 59 S HA -0.041 4.427 4.470 -0.004 0.000 0.289 59 S C 1.115 175.852 174.600 0.228 0.000 1.304 59 S CA -0.043 58.289 58.200 0.221 0.000 1.063 59 S CB 0.278 63.667 63.200 0.314 0.000 0.848 59 S HN 0.961 nan 8.310 nan 0.000 0.499 60 D N 3.977 124.440 120.400 0.106 0.000 2.378 60 D HA -0.078 4.560 4.640 -0.004 0.000 0.227 60 D C 1.411 177.715 176.300 0.007 0.000 1.012 60 D CA 0.613 54.650 54.000 0.060 0.000 0.905 60 D CB -0.176 40.638 40.800 0.024 0.000 0.895 60 D HN 0.605 nan 8.370 nan 0.000 0.532 61 R N -0.831 119.646 120.500 -0.039 0.000 2.237 61 R HA 0.077 4.414 4.340 -0.004 0.000 0.219 61 R C -0.084 175.971 176.300 -0.409 0.000 1.080 61 R CA 0.324 56.276 56.100 -0.245 0.000 0.995 61 R CB -0.142 29.939 30.300 -0.366 0.000 0.875 61 R HN 0.203 nan 8.270 nan 0.000 0.462 62 F N 0.574 120.494 119.950 -0.051 0.000 2.415 62 F HA 0.224 4.750 4.527 -0.003 0.000 0.348 62 F C 0.460 176.209 175.800 -0.085 0.000 1.119 62 F CA -0.616 57.337 58.000 -0.079 0.000 1.069 62 F CB 1.608 40.581 39.000 -0.045 0.000 1.124 62 F HN -0.161 nan 8.300 nan 0.000 0.472 63 S N 1.427 117.138 115.700 0.018 0.000 2.546 63 S HA 0.922 5.390 4.470 -0.004 0.000 0.274 63 S C -0.685 173.886 174.600 -0.047 0.000 1.121 63 S CA -0.884 57.309 58.200 -0.011 0.000 0.887 63 S CB 1.784 64.963 63.200 -0.035 0.000 1.094 63 S HN 0.903 nan 8.310 nan 0.000 0.474 64 G N 0.460 109.258 108.800 -0.003 0.000 2.482 64 G HA2 0.746 4.704 3.960 -0.004 0.000 0.317 64 G HA3 0.746 4.704 3.960 -0.004 0.000 0.317 64 G C -0.633 174.318 174.900 0.085 0.000 1.241 64 G CA -0.471 44.660 45.100 0.052 0.000 0.967 64 G HN 1.542 nan 8.290 nan 0.000 0.482 65 S N -0.515 115.274 115.700 0.148 0.000 2.705 65 S HA 0.979 5.447 4.470 -0.004 0.000 0.280 65 S C -0.141 174.599 174.600 0.233 0.000 1.174 65 S CA -0.097 58.186 58.200 0.139 0.000 0.823 65 S CB 1.828 65.070 63.200 0.071 0.000 1.162 65 S HN 2.393 nan 8.310 nan 0.000 0.487 66 G N 0.144 109.049 108.800 0.174 0.000 2.337 66 G HA2 0.476 4.434 3.960 -0.004 0.000 0.298 66 G HA3 0.476 4.434 3.960 -0.004 0.000 0.298 66 G C -0.350 174.601 174.900 0.085 0.000 1.335 66 G CA 0.022 45.216 45.100 0.157 0.000 0.875 66 G HN 1.636 nan 8.290 nan 0.000 0.579 67 S N -1.256 114.422 115.700 -0.036 0.000 2.666 67 S HA 0.696 5.164 4.470 -0.004 0.000 0.230 67 S C 1.777 176.402 174.600 0.042 0.000 1.146 67 S CA 0.856 59.042 58.200 -0.022 0.000 1.162 67 S CB 0.715 63.866 63.200 -0.082 0.000 1.085 67 S HN 1.949 nan 8.310 nan 0.000 0.514 68 G N -0.184 108.626 108.800 0.016 0.000 2.796 68 G HA2 0.213 4.171 3.960 -0.004 0.000 0.210 68 G HA3 0.213 4.171 3.960 -0.004 0.000 0.210 68 G C 1.090 176.057 174.900 0.113 0.000 1.146 68 G CA 0.828 46.011 45.100 0.138 0.000 0.779 68 G HN 0.890 nan 8.290 nan 0.000 0.535 69 T N -3.753 110.661 114.554 -0.232 0.000 3.016 69 T HA 0.258 4.605 4.350 -0.004 0.000 0.271 69 T C -0.178 174.058 174.700 -0.773 0.000 0.968 69 T CA -0.212 61.711 62.100 -0.295 0.000 0.891 69 T CB 0.841 69.651 68.868 -0.096 0.000 1.149 69 T HN -0.019 nan 8.240 nan 0.000 0.524 70 D N 0.917 120.685 120.400 -1.053 0.000 2.629 70 D HA 0.536 5.173 4.640 -0.004 0.000 0.250 70 D C -1.505 174.245 176.300 -0.917 0.000 1.126 70 D CA -0.268 53.263 54.000 -0.781 0.000 0.852 70 D CB 1.869 42.485 40.800 -0.306 0.000 1.335 70 D HN 0.208 nan 8.370 nan 0.000 0.518 71 F N 0.087 120.123 119.950 0.144 0.000 2.588 71 F HA 0.459 4.983 4.527 -0.004 0.000 0.314 71 F C 0.402 176.417 175.800 0.359 0.000 1.069 71 F CA -0.671 57.468 58.000 0.233 0.000 0.931 71 F CB 2.299 41.432 39.000 0.222 0.000 1.260 71 F HN -0.089 nan 8.300 nan 0.000 0.465 72 T N 2.930 117.786 114.554 0.504 0.000 2.928 72 T HA 0.485 4.833 4.350 -0.004 0.000 0.296 72 T C -1.541 173.189 174.700 0.050 0.000 1.000 72 T CA -0.425 61.834 62.100 0.265 0.000 0.989 72 T CB 1.618 70.548 68.868 0.104 0.000 1.005 72 T HN 0.496 nan 8.240 nan 0.000 0.442 73 L N 3.383 124.349 121.223 -0.429 0.000 2.264 73 L HA 0.707 5.045 4.340 -0.004 0.000 0.289 73 L C -0.169 176.447 176.870 -0.423 0.000 1.044 73 L CA -0.414 53.978 54.840 -0.748 0.000 0.807 73 L CB 1.038 42.111 42.059 -1.642 0.000 1.192 73 L HN 0.540 nan 8.230 nan 0.000 0.425 74 E N 4.909 124.944 120.200 -0.275 0.000 2.156 74 E HA 0.472 4.819 4.350 -0.004 0.000 0.279 74 E C -1.266 175.169 176.600 -0.276 0.000 0.965 74 E CA -0.158 56.105 56.400 -0.228 0.000 0.789 74 E CB 0.868 30.476 29.700 -0.153 0.000 1.098 74 E HN 0.582 nan 8.360 nan 0.000 0.397 75 I N 3.697 124.070 120.570 -0.329 0.000 2.354 75 I HA 0.256 4.424 4.170 -0.004 0.000 0.286 75 I C -0.283 175.615 176.117 -0.365 0.000 1.007 75 I CA -0.664 60.350 61.300 -0.476 0.000 1.167 75 I CB 1.589 39.307 38.000 -0.470 0.000 1.320 75 I HN 0.350 nan 8.210 nan 0.000 0.458 76 S N 5.734 121.215 115.700 -0.366 0.000 2.537 76 S HA 0.363 4.831 4.470 -0.004 0.000 0.275 76 S C 0.279 174.742 174.600 -0.229 0.000 1.272 76 S CA -0.591 57.465 58.200 -0.240 0.000 1.050 76 S CB 0.702 63.789 63.200 -0.189 0.000 0.961 76 S HN 0.619 nan 8.310 nan 0.000 0.496 77 R N 0.423 120.828 120.500 -0.158 0.000 3.127 77 R HA -0.134 4.204 4.340 -0.004 0.000 0.247 77 R C -0.540 175.681 176.300 -0.131 0.000 0.896 77 R CA -0.166 55.860 56.100 -0.123 0.000 0.624 77 R CB -2.118 28.122 30.300 -0.101 0.000 1.154 77 R HN 0.396 nan 8.270 nan 0.000 0.474 78 V N 1.582 121.416 119.914 -0.132 0.000 2.814 78 V HA -0.109 4.009 4.120 -0.004 0.000 0.307 78 V C 1.145 177.201 176.094 -0.064 0.000 1.089 78 V CA 0.920 63.155 62.300 -0.109 0.000 1.212 78 V CB 0.612 32.382 31.823 -0.087 0.000 0.912 78 V HN 0.314 nan 8.190 nan 0.000 0.497 79 K N 2.875 123.256 120.400 -0.031 0.000 2.267 79 K HA 0.649 4.967 4.320 -0.004 0.000 0.246 79 K C 1.083 177.686 176.600 0.006 0.000 0.954 79 K CA -0.232 56.048 56.287 -0.012 0.000 0.824 79 K CB 1.809 34.312 32.500 0.005 0.000 1.167 79 K HN 0.601 nan 8.250 nan 0.000 0.431 80 A N 1.550 124.364 122.820 -0.010 0.000 1.958 80 A HA -0.217 4.101 4.320 -0.004 0.000 0.221 80 A C 1.408 178.998 177.584 0.010 0.000 1.178 80 A CA 1.864 53.891 52.037 -0.016 0.000 0.642 80 A CB -0.442 18.536 19.000 -0.037 0.000 0.816 80 A HN 0.788 nan 8.150 nan 0.000 0.453 81 E N 0.410 120.627 120.200 0.027 0.000 2.478 81 E HA -0.033 4.315 4.350 -0.004 0.000 0.198 81 E C 0.694 177.348 176.600 0.090 0.000 1.046 81 E CA 0.679 57.105 56.400 0.043 0.000 0.870 81 E CB -0.110 29.614 29.700 0.041 0.000 0.818 81 E HN 0.551 nan 8.360 nan 0.000 0.527 82 D N -0.129 120.349 120.400 0.131 0.000 2.355 82 D HA -0.033 4.605 4.640 -0.004 0.000 0.218 82 D C 0.383 176.828 176.300 0.243 0.000 1.004 82 D CA 0.113 54.260 54.000 0.246 0.000 0.880 82 D CB 0.098 41.063 40.800 0.276 0.000 0.911 82 D HN 0.048 nan 8.370 nan 0.000 0.528 83 V N 0.113 120.109 119.914 0.136 0.000 2.788 83 V HA 0.420 4.537 4.120 -0.004 0.000 0.307 83 V C 0.758 176.903 176.094 0.084 0.000 1.069 83 V CA 1.330 63.702 62.300 0.121 0.000 1.173 83 V CB 0.593 32.445 31.823 0.049 0.000 0.925 83 V HN 0.448 nan 8.190 nan 0.000 0.492 84 G N 4.344 113.200 108.800 0.092 0.000 2.350 84 G HA2 0.257 4.214 3.960 -0.004 0.000 0.276 84 G HA3 0.257 4.214 3.960 -0.004 0.000 0.276 84 G C -1.485 173.407 174.900 -0.012 0.000 1.313 84 G CA -0.159 44.938 45.100 -0.006 0.000 0.903 84 G HN 1.031 nan 8.290 nan 0.000 0.490 85 V N 0.547 120.391 119.914 -0.117 0.000 2.459 85 V HA 0.613 4.730 4.120 -0.004 0.000 0.295 85 V C -1.065 174.843 176.094 -0.310 0.000 1.029 85 V CA -0.642 61.568 62.300 -0.150 0.000 0.874 85 V CB 1.262 32.968 31.823 -0.196 0.000 0.985 85 V HN 0.585 nan 8.190 nan 0.000 0.438 86 Y N 3.989 124.234 120.300 -0.091 0.000 2.328 86 Y HA 0.621 5.169 4.550 -0.003 0.000 0.337 86 Y C -0.414 175.538 175.900 0.086 0.000 1.008 86 Y CA -0.459 57.713 58.100 0.121 0.000 1.129 86 Y CB 1.247 39.825 38.460 0.196 0.000 1.185 86 Y HN 0.529 nan 8.280 nan 0.000 0.476 87 Y N 1.239 121.854 120.300 0.526 0.000 2.429 87 Y HA 0.544 5.091 4.550 -0.004 0.000 0.342 87 Y C -0.111 176.020 175.900 0.384 0.000 1.004 87 Y CA -0.973 57.382 58.100 0.425 0.000 1.075 87 Y CB 1.366 40.033 38.460 0.345 0.000 1.214 87 Y HN 0.528 nan 8.280 nan 0.000 0.455 88 c N 2.170 120.887 118.600 0.195 0.000 2.358 88 c HA 0.598 5.166 4.570 -0.004 0.000 0.354 88 c C -0.370 173.733 174.090 0.021 0.000 1.183 88 c CA -0.578 55.605 56.329 -0.242 0.000 2.150 88 c CB 1.316 43.453 42.510 -0.621 0.000 2.361 88 c HN 0.794 nan 8.230 nan 0.000 0.535 89 Q N 1.116 120.838 119.800 -0.130 0.000 2.315 89 Q HA 0.454 4.791 4.340 -0.004 0.000 0.273 89 Q C -1.368 174.505 176.000 -0.212 0.000 1.053 89 Q CA -0.338 55.324 55.803 -0.234 0.000 0.817 89 Q CB 1.774 30.301 28.738 -0.350 0.000 1.326 89 Q HN 0.837 nan 8.270 nan 0.000 0.423 90 Q N 1.742 121.455 119.800 -0.145 0.000 2.259 90 Q HA 0.385 4.723 4.340 -0.004 0.000 0.246 90 Q C -1.168 174.911 176.000 0.131 0.000 0.920 90 Q CA -0.156 55.628 55.803 -0.033 0.000 0.895 90 Q CB 0.942 29.682 28.738 0.004 0.000 1.220 90 Q HN 0.616 nan 8.270 nan 0.000 0.439 91 F N 2.423 122.337 119.950 -0.060 0.000 2.841 91 F HA 0.243 4.767 4.527 -0.004 0.000 0.358 91 F C 0.123 175.907 175.800 -0.027 0.000 1.261 91 F CA -0.517 57.364 58.000 -0.198 0.000 1.233 91 F CB 1.026 39.861 39.000 -0.274 0.000 1.008 91 F HN 0.600 nan 8.300 nan 0.000 0.507 92 V N -2.671 117.316 119.914 0.122 0.000 3.570 92 V HA 0.374 4.492 4.120 -0.004 0.000 0.257 92 V C 0.149 176.284 176.094 0.069 0.000 1.272 92 V CA 0.406 62.723 62.300 0.028 0.000 1.079 92 V CB 0.400 32.254 31.823 0.051 0.000 0.829 92 V HN 0.226 nan 8.190 nan 0.000 0.454 93 E N -0.513 119.761 120.200 0.125 0.000 2.321 93 E HA 0.375 4.722 4.350 -0.004 0.000 0.278 93 E C -1.953 174.486 176.600 -0.268 0.000 0.902 93 E CA -0.873 55.508 56.400 -0.031 0.000 0.758 93 E CB 2.197 31.882 29.700 -0.025 0.000 1.213 93 E HN 0.303 nan 8.360 nan 0.000 0.426 94 Y N 4.712 124.677 120.300 -0.558 0.000 2.309 94 Y HA 0.307 4.855 4.550 -0.004 0.000 0.327 94 Y C -1.934 173.722 175.900 -0.406 0.000 1.172 94 Y CA -1.526 56.098 58.100 -0.792 0.000 1.280 94 Y CB 0.823 38.894 38.460 -0.649 0.000 1.234 94 Y HN 0.407 nan 8.280 nan 0.000 0.512 95 P HA 0.067 nan 4.420 nan 0.000 0.274 95 P C -1.154 175.701 177.300 -0.741 0.000 1.231 95 P CA -0.129 62.200 63.100 -1.285 0.000 0.790 95 P CB 0.627 31.875 31.700 -0.754 0.000 0.951 96 F N 0.845 120.519 119.950 -0.459 0.000 2.619 96 F HA 0.112 4.637 4.527 -0.003 0.000 0.350 96 F C 1.523 177.144 175.800 -0.299 0.000 1.259 96 F CA -0.093 57.742 58.000 -0.276 0.000 1.204 96 F CB -1.245 37.657 39.000 -0.163 0.000 1.556 96 F HN 0.148 nan 8.300 nan 0.000 0.650 97 T N -1.131 113.383 114.554 -0.066 0.000 2.898 97 T HA 0.464 4.812 4.350 -0.004 0.000 0.301 97 T C -0.305 174.303 174.700 -0.153 0.000 1.049 97 T CA -0.402 61.671 62.100 -0.044 0.000 1.095 97 T CB 0.847 69.715 68.868 0.001 0.000 0.976 97 T HN 0.113 nan 8.240 nan 0.000 0.539 98 F N -0.022 119.949 119.950 0.034 0.000 2.470 98 F HA 0.621 5.146 4.527 -0.004 0.000 0.329 98 F C 1.231 177.081 175.800 0.083 0.000 1.072 98 F CA -0.708 57.321 58.000 0.050 0.000 0.989 98 F CB 1.391 40.380 39.000 -0.018 0.000 1.193 98 F HN 0.951 nan 8.300 nan 0.000 0.481 99 G N -0.173 108.817 108.800 0.316 0.000 2.634 99 G HA2 0.320 4.278 3.960 -0.004 0.000 0.255 99 G HA3 0.320 4.278 3.960 -0.004 0.000 0.255 99 G C 0.519 175.632 174.900 0.355 0.000 1.205 99 G CA -0.160 45.098 45.100 0.264 0.000 0.884 99 G HN 0.734 nan 8.290 nan 0.000 0.549 100 S N -1.074 114.776 115.700 0.250 0.000 2.593 100 S HA 0.450 4.918 4.470 -0.004 0.000 0.217 100 S C 1.109 175.823 174.600 0.190 0.000 0.966 100 S CA 0.505 58.853 58.200 0.247 0.000 0.914 100 S CB -0.494 62.797 63.200 0.152 0.000 0.776 100 S HN 2.333 nan 8.310 nan 0.000 0.523 101 G N -0.147 108.701 108.800 0.080 0.000 2.675 101 G HA2 0.050 4.008 3.960 -0.004 0.000 0.686 101 G HA3 0.050 4.008 3.960 -0.004 0.000 0.686 101 G C -0.724 174.129 174.900 -0.079 0.000 1.215 101 G CA -0.615 44.298 45.100 -0.312 0.000 0.777 101 G HN 0.405 nan 8.290 nan 0.000 0.638 102 T N 1.740 116.279 114.554 -0.025 0.000 2.809 102 T HA 0.519 4.866 4.350 -0.004 0.000 0.284 102 T C 0.254 175.016 174.700 0.103 0.000 0.992 102 T CA -0.572 61.577 62.100 0.082 0.000 0.957 102 T CB 1.574 70.541 68.868 0.164 0.000 0.942 102 T HN 0.711 nan 8.240 nan 0.000 0.439 103 K N 3.335 123.783 120.400 0.080 0.000 2.258 103 K HA 0.429 4.747 4.320 -0.004 0.000 0.284 103 K C -0.611 176.077 176.600 0.147 0.000 1.051 103 K CA -0.753 55.600 56.287 0.110 0.000 0.923 103 K CB 0.481 33.030 32.500 0.081 0.000 1.046 103 K HN 0.345 nan 8.250 nan 0.000 0.474 104 L N 4.143 125.494 121.223 0.214 0.000 2.265 104 L HA 0.295 4.633 4.340 -0.004 0.000 0.288 104 L C -0.607 176.356 176.870 0.155 0.000 1.058 104 L CA 0.255 55.200 54.840 0.176 0.000 0.809 104 L CB 1.184 43.395 42.059 0.252 0.000 1.179 104 L HN 0.713 nan 8.230 nan 0.000 0.429 105 E N 5.036 125.317 120.200 0.135 0.000 2.179 105 E HA 0.359 4.707 4.350 -0.004 0.000 0.275 105 E C -1.091 175.588 176.600 0.132 0.000 0.945 105 E CA -0.896 55.603 56.400 0.166 0.000 0.792 105 E CB 1.181 31.009 29.700 0.213 0.000 1.125 105 E HN 0.529 nan 8.360 nan 0.000 0.397 106 I N 3.869 124.504 120.570 0.108 0.000 2.396 106 I HA 0.194 4.362 4.170 -0.004 0.000 0.292 106 I C 0.367 176.491 176.117 0.011 0.000 0.999 106 I CA -0.287 61.033 61.300 0.032 0.000 1.310 106 I CB 1.029 39.013 38.000 -0.027 0.000 1.404 106 I HN 0.512 nan 8.210 nan 0.000 0.496 107 K N 7.385 127.770 120.400 -0.024 0.000 2.201 107 K HA 0.534 4.852 4.320 -0.004 0.000 0.278 107 K C -0.328 176.107 176.600 -0.274 0.000 1.027 107 K CA -0.486 55.753 56.287 -0.080 0.000 0.909 107 K CB 1.194 33.718 32.500 0.039 0.000 1.062 107 K HN 0.790 nan 8.250 nan 0.000 0.465 108 R N 1.812 121.948 120.500 -0.607 0.000 2.885 108 R HA 0.627 4.965 4.340 -0.004 0.000 0.260 108 R C -1.167 174.966 176.300 -0.278 0.000 1.107 108 R CA -1.090 54.752 56.100 -0.430 0.000 0.978 108 R CB 0.609 30.625 30.300 -0.474 0.000 1.227 108 R HN 0.458 nan 8.270 nan 0.000 0.473 109 A N 1.116 123.870 122.820 -0.109 0.000 2.498 109 A HA 0.139 4.457 4.320 -0.004 0.000 0.239 109 A C -0.577 177.094 177.584 0.145 0.000 1.068 109 A CA -0.048 52.004 52.037 0.026 0.000 0.766 109 A CB -0.254 18.761 19.000 0.025 0.000 1.003 109 A HN 0.652 nan 8.150 nan 0.000 0.497 110 D N 0.559 121.101 120.400 0.236 0.000 2.472 110 D HA 0.415 5.052 4.640 -0.004 0.000 0.237 110 D C 0.162 176.631 176.300 0.282 0.000 1.141 110 D CA 1.604 55.809 54.000 0.341 0.000 0.875 110 D CB 0.793 41.740 40.800 0.245 0.000 1.192 110 D HN 0.764 nan 8.370 nan 0.000 0.450 111 A N 1.194 124.230 122.820 0.360 0.000 2.398 111 A HA 0.684 5.002 4.320 -0.004 0.000 0.301 111 A C -0.377 177.348 177.584 0.235 0.000 1.041 111 A CA -0.688 51.500 52.037 0.252 0.000 0.711 111 A CB 1.444 20.571 19.000 0.213 0.000 1.240 111 A HN 0.551 nan 8.150 nan 0.000 0.420 112 A N 3.675 126.587 122.820 0.153 0.000 2.351 112 A HA 0.728 5.045 4.320 -0.004 0.000 0.257 112 A C -2.272 175.328 177.584 0.027 0.000 1.087 112 A CA -1.308 50.762 52.037 0.056 0.000 0.798 112 A CB -0.314 18.733 19.000 0.078 0.000 1.033 112 A HN 0.601 nan 8.150 nan 0.000 0.488 113 P HA 0.170 nan 4.420 nan 0.000 0.275 113 P C -0.466 176.868 177.300 0.056 0.000 1.227 113 P CA 0.091 63.222 63.100 0.051 0.000 0.781 113 P CB 0.553 32.174 31.700 -0.132 0.000 0.906 114 T N 2.315 116.932 114.554 0.105 0.000 2.729 114 T HA 0.283 4.630 4.350 -0.004 0.000 0.296 114 T C 0.190 174.950 174.700 0.100 0.000 0.928 114 T CA -0.195 61.956 62.100 0.085 0.000 1.045 114 T CB 0.169 69.090 68.868 0.089 0.000 0.902 114 T HN 0.090 nan 8.240 nan 0.000 0.500 115 V N 3.681 123.631 119.914 0.059 0.000 2.483 115 V HA 0.612 4.730 4.120 -0.004 0.000 0.295 115 V C 0.007 176.130 176.094 0.048 0.000 1.035 115 V CA -0.650 61.680 62.300 0.050 0.000 0.896 115 V CB 1.915 33.723 31.823 -0.024 0.000 0.986 115 V HN 0.925 nan 8.190 nan 0.000 0.447 116 S N 4.721 120.475 115.700 0.089 0.000 2.547 116 S HA 0.681 5.149 4.470 -0.004 0.000 0.281 116 S C -0.726 173.791 174.600 -0.139 0.000 1.118 116 S CA -0.408 57.782 58.200 -0.017 0.000 0.947 116 S CB 1.957 65.269 63.200 0.186 0.000 1.053 116 S HN 0.681 nan 8.310 nan 0.000 0.482 117 I N 2.619 122.971 120.570 -0.363 0.000 2.530 117 I HA 0.673 4.840 4.170 -0.004 0.000 0.297 117 I C -1.891 173.872 176.117 -0.589 0.000 1.011 117 I CA -1.091 60.075 61.300 -0.224 0.000 1.107 117 I CB 1.001 39.033 38.000 0.054 0.000 1.285 117 I HN 0.574 nan 8.210 nan 0.000 0.436 118 F N 6.716 126.704 119.950 0.063 0.000 2.539 118 F HA 0.537 5.062 4.527 -0.004 0.000 0.318 118 F C -2.311 173.354 175.800 -0.225 0.000 1.135 118 F CA -2.181 55.766 58.000 -0.089 0.000 0.915 118 F CB 1.398 40.347 39.000 -0.085 0.000 1.176 118 F HN 0.254 nan 8.300 nan 0.000 0.440 119 P HA 0.191 nan 4.420 nan 0.000 0.272 119 P C -2.558 174.559 177.300 -0.305 0.000 1.240 119 P CA -1.127 61.585 63.100 -0.647 0.000 0.791 119 P CB -0.013 31.188 31.700 -0.832 0.000 0.978 120 P HA 0.011 nan 4.420 nan 0.000 0.267 120 P C -0.129 177.033 177.300 -0.230 0.000 1.200 120 P CA 0.210 63.097 63.100 -0.355 0.000 0.772 120 P CB 0.083 31.415 31.700 -0.613 0.000 0.855 121 S N 0.513 116.117 115.700 -0.160 0.000 2.592 121 S HA 0.126 4.594 4.470 -0.004 0.000 0.271 121 S C 1.442 175.988 174.600 -0.091 0.000 1.326 121 S CA 0.124 58.261 58.200 -0.104 0.000 1.024 121 S CB 0.552 63.703 63.200 -0.082 0.000 0.921 121 S HN 0.487 nan 8.310 nan 0.000 0.527 122 S N 1.351 117.017 115.700 -0.058 0.000 2.399 122 S HA -0.181 4.286 4.470 -0.004 0.000 0.231 122 S C 1.321 175.898 174.600 -0.038 0.000 1.022 122 S CA 1.189 59.366 58.200 -0.038 0.000 0.983 122 S CB -0.792 62.396 63.200 -0.019 0.000 0.803 122 S HN 0.813 nan 8.310 nan 0.000 0.480 123 E N 1.481 121.656 120.200 -0.042 0.000 2.085 123 E HA -0.176 4.172 4.350 -0.004 0.000 0.194 123 E C 2.275 178.848 176.600 -0.046 0.000 0.994 123 E CA 1.517 57.895 56.400 -0.038 0.000 0.801 123 E CB -0.332 29.346 29.700 -0.037 0.000 0.743 123 E HN 0.749 nan 8.360 nan 0.000 0.453 124 Q N 0.226 119.987 119.800 -0.065 0.000 2.119 124 Q HA -0.123 4.215 4.340 -0.004 0.000 0.201 124 Q C 2.125 178.083 176.000 -0.071 0.000 0.972 124 Q CA 0.875 56.633 55.803 -0.075 0.000 0.847 124 Q CB -0.009 28.667 28.738 -0.104 0.000 0.903 124 Q HN 0.302 nan 8.270 nan 0.000 0.433 125 L N 0.490 121.668 121.223 -0.075 0.000 2.079 125 L HA -0.190 4.147 4.340 -0.004 0.000 0.210 125 L C 2.735 179.591 176.870 -0.022 0.000 1.081 125 L CA 1.735 56.545 54.840 -0.050 0.000 0.752 125 L CB -0.826 41.213 42.059 -0.033 0.000 0.896 125 L HN 0.434 nan 8.230 nan 0.000 0.433 126 T N -3.640 110.902 114.554 -0.021 0.000 2.881 126 T HA -0.163 4.185 4.350 -0.004 0.000 0.270 126 T C 1.879 176.571 174.700 -0.013 0.000 1.068 126 T CA 1.237 63.330 62.100 -0.012 0.000 1.131 126 T CB -0.456 68.405 68.868 -0.012 0.000 0.871 126 T HN 0.430 nan 8.240 nan 0.000 0.479 127 S N 0.441 116.128 115.700 -0.021 0.000 2.603 127 S HA 0.400 4.868 4.470 -0.004 0.000 0.220 127 S C 1.885 176.475 174.600 -0.018 0.000 0.967 127 S CA 0.477 58.665 58.200 -0.020 0.000 0.920 127 S CB -0.753 62.432 63.200 -0.027 0.000 0.773 127 S HN 1.363 nan 8.310 nan 0.000 0.529 128 G N -0.261 108.529 108.800 -0.016 0.000 2.157 128 G HA2 -0.060 3.898 3.960 -0.004 0.000 0.239 128 G HA3 -0.060 3.898 3.960 -0.004 0.000 0.239 128 G C 0.300 175.190 174.900 -0.017 0.000 0.982 128 G CA -0.216 44.880 45.100 -0.008 0.000 0.650 128 G HN 1.135 nan 8.290 nan 0.000 0.527 129 G N -0.875 107.901 108.800 -0.040 0.000 2.441 129 G HA2 0.867 4.824 3.960 -0.004 0.000 0.334 129 G HA3 0.867 4.824 3.960 -0.004 0.000 0.334 129 G C -0.322 174.512 174.900 -0.111 0.000 1.161 129 G CA -0.085 44.978 45.100 -0.061 0.000 0.935 129 G HN 1.662 nan 8.290 nan 0.000 0.488 130 A N 0.724 123.456 122.820 -0.148 0.000 2.599 130 A HA 0.676 4.994 4.320 -0.004 0.000 0.281 130 A C -0.288 177.127 177.584 -0.283 0.000 1.137 130 A CA -0.451 51.407 52.037 -0.298 0.000 0.767 130 A CB 1.061 19.797 19.000 -0.440 0.000 1.266 130 A HN 0.666 nan 8.150 nan 0.000 0.420 131 S N 0.980 116.521 115.700 -0.264 0.000 2.442 131 S HA 0.579 5.046 4.470 -0.004 0.000 0.297 131 S C -0.051 174.407 174.600 -0.237 0.000 1.131 131 S CA -0.472 57.592 58.200 -0.226 0.000 1.092 131 S CB 1.408 64.510 63.200 -0.163 0.000 0.998 131 S HN 0.623 nan 8.310 nan 0.000 0.478 132 V N 4.037 123.810 119.914 -0.235 0.000 2.398 132 V HA 0.489 4.607 4.120 -0.004 0.000 0.286 132 V C -0.216 175.892 176.094 0.024 0.000 1.026 132 V CA -0.644 61.603 62.300 -0.087 0.000 0.868 132 V CB 1.423 33.212 31.823 -0.057 0.000 0.982 132 V HN 0.646 nan 8.190 nan 0.000 0.443 133 V N 3.779 123.794 119.914 0.168 0.000 2.555 133 V HA 0.458 4.575 4.120 -0.004 0.000 0.302 133 V C -0.278 175.935 176.094 0.199 0.000 1.038 133 V CA -0.482 61.873 62.300 0.092 0.000 0.887 133 V CB 1.871 33.573 31.823 -0.201 0.000 0.991 133 V HN 1.008 nan 8.190 nan 0.000 0.434 134 c N 6.016 124.686 118.600 0.117 0.000 2.369 134 c HA 0.754 5.322 4.570 -0.004 0.000 0.322 134 c C -0.729 173.280 174.090 -0.135 0.000 1.258 134 c CA -0.683 55.633 56.329 -0.021 0.000 1.487 134 c CB -0.057 42.363 42.510 -0.150 0.000 2.165 134 c HN 0.680 nan 8.230 nan 0.000 0.483 135 F N 5.671 125.748 119.950 0.211 0.000 2.421 135 F HA 0.681 5.206 4.527 -0.004 0.000 0.337 135 F C -0.068 175.797 175.800 0.109 0.000 1.105 135 F CA -0.912 57.183 58.000 0.157 0.000 1.049 135 F CB 1.228 40.345 39.000 0.195 0.000 1.139 135 F HN 0.235 nan 8.300 nan 0.000 0.479 136 L N 3.853 125.265 121.223 0.316 0.000 2.353 136 L HA 0.377 4.715 4.340 -0.004 0.000 0.270 136 L C -0.659 176.455 176.870 0.408 0.000 1.003 136 L CA -0.296 54.687 54.840 0.238 0.000 0.862 136 L CB 0.899 43.006 42.059 0.081 0.000 1.221 136 L HN 0.534 nan 8.230 nan 0.000 0.430 137 N N 2.857 121.748 118.700 0.319 0.000 2.361 137 N HA 0.421 5.159 4.740 -0.004 0.000 0.302 137 N C -0.552 175.086 175.510 0.213 0.000 1.074 137 N CA -0.789 52.404 53.050 0.237 0.000 0.850 137 N CB 1.047 39.606 38.487 0.121 0.000 1.228 137 N HN 0.488 nan 8.380 nan 0.000 0.491 138 N N 1.322 120.065 118.700 0.072 0.000 2.746 138 N HA -0.174 4.564 4.740 -0.004 0.000 0.250 138 N C -1.341 174.230 175.510 0.102 0.000 1.055 138 N CA 0.804 53.865 53.050 0.018 0.000 0.699 138 N CB -1.168 37.339 38.487 0.033 0.000 0.919 138 N HN 0.405 nan 8.380 nan 0.000 0.548 139 F N -0.970 119.038 119.950 0.096 0.000 2.541 139 F HA 0.825 5.350 4.527 -0.004 0.000 0.331 139 F C -0.427 175.542 175.800 0.281 0.000 1.057 139 F CA -1.287 56.743 58.000 0.051 0.000 0.975 139 F CB 1.160 40.020 39.000 -0.233 0.000 1.246 139 F HN 0.028 nan 8.300 nan 0.000 0.484 140 Y N 2.100 122.658 120.300 0.431 0.000 2.436 140 Y HA 0.474 5.022 4.550 -0.004 0.000 0.327 140 Y C -3.014 173.202 175.900 0.525 0.000 1.138 140 Y CA -2.127 56.243 58.100 0.450 0.000 1.042 140 Y CB 2.339 40.957 38.460 0.263 0.000 1.302 140 Y HN 0.521 nan 8.280 nan 0.000 0.439 141 P HA 0.171 nan 4.420 nan 0.000 0.293 141 P C -0.371 176.860 177.300 -0.114 0.000 1.304 141 P CA -0.267 62.326 63.100 -0.844 0.000 0.767 141 P CB 1.156 32.482 31.700 -0.624 0.000 1.247 142 K N -0.803 119.340 120.400 -0.427 0.000 2.362 142 K HA -0.010 4.308 4.320 -0.004 0.000 0.200 142 K C -0.096 176.523 176.600 0.031 0.000 1.046 142 K CA 0.848 56.874 56.287 -0.434 0.000 0.952 142 K CB -0.469 31.312 32.500 -1.197 0.000 0.753 142 K HN 0.297 nan 8.250 nan 0.000 0.466 143 D N 1.823 122.201 120.400 -0.036 0.000 2.371 143 D HA 0.216 4.853 4.640 -0.004 0.000 0.256 143 D C -0.346 175.985 176.300 0.051 0.000 1.193 143 D CA 0.312 54.292 54.000 -0.033 0.000 0.881 143 D CB 1.237 41.973 40.800 -0.107 0.000 1.143 143 D HN 0.214 nan 8.370 nan 0.000 0.473 144 I N 1.590 122.187 120.570 0.044 0.000 2.842 144 I HA 0.167 4.334 4.170 -0.004 0.000 0.297 144 I C -1.690 174.446 176.117 0.032 0.000 1.380 144 I CA -0.700 60.597 61.300 -0.005 0.000 1.018 144 I CB 2.591 40.432 38.000 -0.265 0.000 1.311 144 I HN 0.205 nan 8.210 nan 0.000 0.439 145 N N 5.603 124.300 118.700 -0.006 0.000 2.314 145 N HA 0.519 5.257 4.740 -0.004 0.000 0.294 145 N C -2.136 173.359 175.510 -0.025 0.000 1.029 145 N CA -0.308 52.752 53.050 0.016 0.000 0.845 145 N CB 2.771 41.257 38.487 -0.001 0.000 1.321 145 N HN 0.407 nan 8.380 nan 0.000 0.481 146 V N 3.043 122.953 119.914 -0.006 0.000 2.555 146 V HA 0.516 4.634 4.120 -0.004 0.000 0.302 146 V C -0.839 175.216 176.094 -0.066 0.000 1.038 146 V CA -0.626 61.619 62.300 -0.092 0.000 0.887 146 V CB 1.622 33.369 31.823 -0.127 0.000 0.991 146 V HN 0.707 nan 8.190 nan 0.000 0.434 147 K N 5.411 125.726 120.400 -0.142 0.000 2.345 147 K HA 0.460 4.778 4.320 -0.004 0.000 0.255 147 K C -1.809 174.692 176.600 -0.165 0.000 0.934 147 K CA -0.642 55.607 56.287 -0.064 0.000 0.801 147 K CB 1.488 33.963 32.500 -0.042 0.000 1.137 147 K HN 0.702 nan 8.250 nan 0.000 0.424 148 W N 3.337 124.630 121.300 -0.012 0.000 2.417 148 W HA 0.403 5.061 4.660 -0.004 0.000 0.317 148 W C -0.179 176.312 176.519 -0.046 0.000 1.121 148 W CA -0.457 56.879 57.345 -0.015 0.000 1.208 148 W CB 1.391 30.856 29.460 0.007 0.000 1.253 148 W HN 0.258 nan 8.180 nan 0.000 0.533 149 K N 3.923 124.426 120.400 0.172 0.000 2.378 149 K HA 0.619 4.937 4.320 -0.004 0.000 0.252 149 K C -1.039 175.527 176.600 -0.057 0.000 0.931 149 K CA -0.890 55.414 56.287 0.027 0.000 0.794 149 K CB 2.290 34.768 32.500 -0.037 0.000 1.181 149 K HN 0.342 nan 8.250 nan 0.000 0.425 150 I N 2.418 122.872 120.570 -0.193 0.000 2.418 150 I HA 0.110 4.277 4.170 -0.004 0.000 0.287 150 I C -0.590 175.291 176.117 -0.392 0.000 1.008 150 I CA -0.558 60.470 61.300 -0.455 0.000 1.104 150 I CB 1.692 39.337 38.000 -0.593 0.000 1.264 150 I HN 0.667 nan 8.210 nan 0.000 0.438 151 D N 5.448 125.630 120.400 -0.363 0.000 2.701 151 D HA -0.203 4.435 4.640 -0.004 0.000 0.235 151 D C 1.197 177.410 176.300 -0.146 0.000 1.155 151 D CA 1.730 55.606 54.000 -0.207 0.000 0.649 151 D CB -0.789 39.928 40.800 -0.138 0.000 1.050 151 D HN 1.155 nan 8.370 nan 0.000 0.425 152 G N -1.488 107.229 108.800 -0.139 0.000 2.184 152 G HA2 -0.318 3.639 3.960 -0.004 0.000 0.264 152 G HA3 -0.318 3.639 3.960 -0.004 0.000 0.264 152 G C 0.371 175.222 174.900 -0.082 0.000 0.975 152 G CA 0.554 45.597 45.100 -0.094 0.000 0.642 152 G HN 0.600 nan 8.290 nan 0.000 0.536 153 S N 0.317 115.954 115.700 -0.104 0.000 2.462 153 S HA 0.511 4.979 4.470 -0.004 0.000 0.294 153 S C 0.061 174.622 174.600 -0.065 0.000 1.144 153 S CA -0.512 57.639 58.200 -0.081 0.000 1.088 153 S CB 2.108 65.251 63.200 -0.095 0.000 1.009 153 S HN 0.504 nan 8.310 nan 0.000 0.484 154 E N 1.630 121.811 120.200 -0.031 0.000 2.465 154 E HA 0.034 4.382 4.350 -0.004 0.000 0.260 154 E C -0.084 176.520 176.600 0.007 0.000 0.980 154 E CA -0.040 56.362 56.400 0.003 0.000 0.927 154 E CB 0.450 30.156 29.700 0.011 0.000 0.934 154 E HN 0.371 nan 8.360 nan 0.000 0.459 155 R N 3.358 123.890 120.500 0.052 0.000 2.393 155 R HA 0.150 4.487 4.340 -0.004 0.000 0.315 155 R C -0.062 176.282 176.300 0.075 0.000 0.952 155 R CA -0.054 56.069 56.100 0.038 0.000 0.842 155 R CB 1.036 31.350 30.300 0.023 0.000 1.163 155 R HN 0.643 nan 8.270 nan 0.000 0.450 156 Q N 1.783 121.608 119.800 0.043 0.000 2.423 156 Q HA 0.239 4.577 4.340 -0.004 0.000 0.231 156 Q C -0.374 175.643 176.000 0.029 0.000 0.894 156 Q CA 0.244 56.080 55.803 0.055 0.000 0.938 156 Q CB 0.597 29.364 28.738 0.048 0.000 1.079 156 Q HN 0.642 nan 8.270 nan 0.000 0.552 157 N N -0.437 118.266 118.700 0.005 0.000 2.530 157 N HA 0.341 5.078 4.740 -0.004 0.000 0.277 157 N C 0.274 175.759 175.510 -0.041 0.000 1.168 157 N CA 0.497 53.543 53.050 -0.008 0.000 0.979 157 N CB 1.149 39.635 38.487 -0.002 0.000 1.141 157 N HN 0.245 nan 8.380 nan 0.000 0.459 158 G N -0.215 108.560 108.800 -0.042 0.000 2.157 158 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.248 158 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.248 158 G C -0.253 174.574 174.900 -0.122 0.000 0.979 158 G CA -0.232 44.823 45.100 -0.075 0.000 0.650 158 G HN 0.426 nan 8.290 nan 0.000 0.529 159 V N 1.382 121.242 119.914 -0.091 0.000 2.394 159 V HA 0.717 4.835 4.120 -0.004 0.000 0.282 159 V C 0.504 176.590 176.094 -0.014 0.000 1.031 159 V CA -0.469 61.779 62.300 -0.086 0.000 0.881 159 V CB 1.667 33.495 31.823 0.009 0.000 0.982 159 V HN 0.299 nan 8.190 nan 0.000 0.451 160 L N 5.100 126.308 121.223 -0.025 0.000 2.385 160 L HA 0.608 4.946 4.340 -0.004 0.000 0.273 160 L C -0.553 176.280 176.870 -0.061 0.000 0.990 160 L CA -0.537 54.293 54.840 -0.017 0.000 0.821 160 L CB 2.197 44.241 42.059 -0.024 0.000 1.279 160 L HN 0.562 nan 8.230 nan 0.000 0.412 161 N N 1.145 119.760 118.700 -0.143 0.000 2.384 161 N HA 0.576 5.314 4.740 -0.004 0.000 0.301 161 N C -1.100 173.996 175.510 -0.689 0.000 1.133 161 N CA -0.430 52.342 53.050 -0.464 0.000 0.853 161 N CB 2.291 40.383 38.487 -0.658 0.000 1.241 161 N HN 0.422 nan 8.380 nan 0.000 0.502 162 S N 0.341 115.557 115.700 -0.807 0.000 2.540 162 S HA 0.635 5.103 4.470 -0.004 0.000 0.275 162 S C -1.855 172.468 174.600 -0.463 0.000 1.123 162 S CA -0.724 57.187 58.200 -0.481 0.000 0.907 162 S CB 0.701 63.829 63.200 -0.119 0.000 1.081 162 S HN 0.398 nan 8.310 nan 0.000 0.476 163 W N 3.166 124.548 121.300 0.137 0.000 2.702 163 W HA 0.340 4.998 4.660 -0.004 0.000 0.331 163 W C 0.419 177.020 176.519 0.138 0.000 1.049 163 W CA -0.800 56.641 57.345 0.160 0.000 1.230 163 W CB 1.533 31.082 29.460 0.149 0.000 1.408 163 W HN 0.777 nan 8.180 nan 0.000 0.492 164 T N -1.134 113.608 114.554 0.314 0.000 2.828 164 T HA 0.153 4.501 4.350 -0.004 0.000 0.290 164 T C 0.234 175.087 174.700 0.255 0.000 1.019 164 T CA -0.544 61.683 62.100 0.211 0.000 1.031 164 T CB 1.410 70.344 68.868 0.111 0.000 1.001 164 T HN 0.196 nan 8.240 nan 0.000 0.531 165 D N 0.576 121.075 120.400 0.165 0.000 2.363 165 D HA 0.080 4.717 4.640 -0.004 0.000 0.240 165 D C 0.391 176.701 176.300 0.016 0.000 1.236 165 D CA -0.157 53.932 54.000 0.147 0.000 0.927 165 D CB 0.420 41.271 40.800 0.085 0.000 1.150 165 D HN 0.683 nan 8.370 nan 0.000 0.458 166 Q N 0.642 120.376 119.800 -0.110 0.000 2.311 166 Q HA -0.005 4.333 4.340 -0.004 0.000 0.272 166 Q C -0.717 175.123 176.000 -0.266 0.000 1.012 166 Q CA -0.119 55.373 55.803 -0.518 0.000 0.891 166 Q CB 0.565 29.027 28.738 -0.459 0.000 1.201 166 Q HN 0.269 nan 8.270 nan 0.000 0.391 167 D N 1.258 121.485 120.400 -0.289 0.000 2.425 167 D HA -0.002 4.635 4.640 -0.004 0.000 0.247 167 D C 0.213 176.442 176.300 -0.118 0.000 1.147 167 D CA 0.300 54.204 54.000 -0.160 0.000 0.879 167 D CB 0.871 41.580 40.800 -0.152 0.000 1.179 167 D HN 0.498 nan 8.370 nan 0.000 0.456 168 S N 2.417 118.075 115.700 -0.071 0.000 2.515 168 S HA -0.044 4.424 4.470 -0.004 0.000 0.231 168 S C 1.316 175.892 174.600 -0.040 0.000 0.987 168 S CA 0.584 58.758 58.200 -0.043 0.000 0.936 168 S CB 0.107 63.294 63.200 -0.022 0.000 0.766 168 S HN 0.471 nan 8.310 nan 0.000 0.528 169 K N 0.907 121.276 120.400 -0.051 0.000 2.240 169 K HA 0.039 4.357 4.320 -0.004 0.000 0.202 169 K C 1.012 177.579 176.600 -0.055 0.000 1.053 169 K CA 1.144 57.405 56.287 -0.044 0.000 0.973 169 K CB 0.068 32.546 32.500 -0.037 0.000 0.924 169 K HN 0.276 nan 8.250 nan 0.000 0.477 170 D N -0.795 119.562 120.400 -0.071 0.000 2.433 170 D HA 0.063 4.701 4.640 -0.004 0.000 0.211 170 D C -0.166 176.068 176.300 -0.110 0.000 1.114 170 D CA 0.017 53.972 54.000 -0.076 0.000 0.837 170 D CB 0.589 41.355 40.800 -0.057 0.000 0.984 170 D HN -0.080 nan 8.370 nan 0.000 0.505 171 S N -0.852 114.765 115.700 -0.139 0.000 3.476 171 S HA -0.188 4.280 4.470 -0.004 0.000 0.309 171 S C 0.647 175.121 174.600 -0.210 0.000 1.222 171 S CA 1.136 59.222 58.200 -0.190 0.000 0.922 171 S CB -2.687 60.395 63.200 -0.197 0.000 1.023 171 S HN 0.854 nan 8.310 nan 0.000 0.591 172 T N -1.435 113.002 114.554 -0.195 0.000 2.884 172 T HA 0.760 5.108 4.350 -0.004 0.000 0.277 172 T C -0.257 174.176 174.700 -0.444 0.000 0.976 172 T CA -0.605 61.405 62.100 -0.149 0.000 0.956 172 T CB 0.957 69.783 68.868 -0.070 0.000 1.113 172 T HN 0.180 nan 8.240 nan 0.000 0.554 173 Y N -1.005 119.085 120.300 -0.351 0.000 2.598 173 Y HA 0.689 5.237 4.550 -0.004 0.000 0.340 173 Y C 0.419 175.831 175.900 -0.814 0.000 1.038 173 Y CA -0.877 56.911 58.100 -0.519 0.000 1.100 173 Y CB 2.619 40.717 38.460 -0.603 0.000 1.281 173 Y HN 0.807 nan 8.280 nan 0.000 0.488 174 S N 1.909 117.489 115.700 -0.200 0.000 2.627 174 S HA 0.728 5.196 4.470 -0.004 0.000 0.283 174 S C -1.448 173.322 174.600 0.284 0.000 1.127 174 S CA -0.925 57.293 58.200 0.030 0.000 0.863 174 S CB 2.213 65.446 63.200 0.054 0.000 1.121 174 S HN 0.638 nan 8.310 nan 0.000 0.479 175 M N 2.271 122.102 119.600 0.384 0.000 2.470 175 M HA 0.528 5.006 4.480 -0.004 0.000 0.285 175 M C -1.652 174.745 176.300 0.162 0.000 1.213 175 M CA -0.396 55.023 55.300 0.198 0.000 0.901 175 M CB 2.029 34.770 32.600 0.235 0.000 1.718 175 M HN 0.789 nan 8.290 nan 0.000 0.469 176 S N 2.060 117.778 115.700 0.030 0.000 2.503 176 S HA 0.767 5.235 4.470 -0.004 0.000 0.301 176 S C -0.977 173.583 174.600 -0.067 0.000 1.087 176 S CA -0.619 57.633 58.200 0.087 0.000 1.042 176 S CB 1.965 65.271 63.200 0.177 0.000 1.043 176 S HN 0.685 nan 8.310 nan 0.000 0.489 177 S N 1.433 117.141 115.700 0.013 0.000 2.532 177 S HA 0.716 5.184 4.470 -0.004 0.000 0.299 177 S C -1.095 173.652 174.600 0.244 0.000 1.105 177 S CA -0.422 57.854 58.200 0.126 0.000 1.018 177 S CB 1.310 64.654 63.200 0.239 0.000 1.021 177 S HN 0.832 nan 8.310 nan 0.000 0.483 178 T N 4.758 119.376 114.554 0.106 0.000 2.841 178 T HA 0.455 4.803 4.350 -0.004 0.000 0.285 178 T C -1.081 173.476 174.700 -0.239 0.000 0.991 178 T CA -0.412 61.666 62.100 -0.037 0.000 0.966 178 T CB 1.113 69.936 68.868 -0.075 0.000 0.962 178 T HN 0.537 nan 8.240 nan 0.000 0.438 179 L N 3.943 124.822 121.223 -0.572 0.000 2.272 179 L HA 0.630 4.968 4.340 -0.004 0.000 0.289 179 L C -0.323 176.313 176.870 -0.389 0.000 1.032 179 L CA 0.230 54.651 54.840 -0.699 0.000 0.810 179 L CB 1.005 42.255 42.059 -1.349 0.000 1.205 179 L HN 0.554 nan 8.230 nan 0.000 0.422 180 T N 6.392 120.800 114.554 -0.243 0.000 2.779 180 T HA 0.726 5.074 4.350 -0.004 0.000 0.280 180 T C -0.476 174.161 174.700 -0.104 0.000 0.987 180 T CA -0.236 61.767 62.100 -0.161 0.000 0.966 180 T CB 0.979 69.776 68.868 -0.118 0.000 0.933 180 T HN 0.390 nan 8.240 nan 0.000 0.442 181 L N 1.937 123.117 121.223 -0.072 0.000 2.257 181 L HA 0.671 5.009 4.340 -0.004 0.000 0.257 181 L C 0.936 177.808 176.870 0.004 0.000 1.033 181 L CA -1.083 53.758 54.840 0.002 0.000 0.835 181 L CB 1.125 43.242 42.059 0.095 0.000 1.398 181 L HN 0.669 nan 8.230 nan 0.000 0.429 182 T N -3.314 111.263 114.554 0.038 0.000 2.828 182 T HA 0.193 4.541 4.350 -0.004 0.000 0.290 182 T C 0.913 175.658 174.700 0.074 0.000 1.019 182 T CA -0.484 61.637 62.100 0.035 0.000 1.031 182 T CB 0.860 69.751 68.868 0.037 0.000 1.001 182 T HN 0.661 nan 8.240 nan 0.000 0.531 183 K N 0.264 120.698 120.400 0.058 0.000 2.063 183 K HA -0.189 4.129 4.320 -0.004 0.000 0.208 183 K C 1.383 178.070 176.600 0.147 0.000 1.048 183 K CA 1.881 58.231 56.287 0.104 0.000 0.928 183 K CB -0.306 32.229 32.500 0.059 0.000 0.713 183 K HN 0.607 nan 8.250 nan 0.000 0.442 184 D N 0.456 120.910 120.400 0.089 0.000 2.144 184 D HA -0.147 4.491 4.640 -0.004 0.000 0.200 184 D C 1.841 178.186 176.300 0.077 0.000 0.978 184 D CA 0.980 55.021 54.000 0.068 0.000 0.833 184 D CB -0.053 40.769 40.800 0.038 0.000 0.961 184 D HN 0.297 nan 8.370 nan 0.000 0.470 185 E N -0.029 120.236 120.200 0.108 0.000 2.077 185 E HA -0.198 4.150 4.350 -0.004 0.000 0.193 185 E C 1.970 178.714 176.600 0.239 0.000 0.989 185 E CA 0.747 57.233 56.400 0.143 0.000 0.800 185 E CB -0.436 29.356 29.700 0.153 0.000 0.746 185 E HN 0.338 nan 8.360 nan 0.000 0.452 186 Y N 1.484 121.867 120.300 0.138 0.000 2.181 186 Y HA -0.133 4.415 4.550 -0.004 0.000 0.288 186 Y C 1.644 177.671 175.900 0.211 0.000 1.146 186 Y CA 1.928 60.147 58.100 0.198 0.000 1.164 186 Y CB 0.043 38.536 38.460 0.055 0.000 0.982 186 Y HN 0.060 nan 8.280 nan 0.000 0.515 187 E N 0.204 120.423 120.200 0.031 0.000 2.478 187 E HA -0.085 4.263 4.350 -0.004 0.000 0.198 187 E C 1.731 178.261 176.600 -0.116 0.000 1.046 187 E CA 0.460 56.816 56.400 -0.074 0.000 0.870 187 E CB -0.118 29.593 29.700 0.019 0.000 0.818 187 E HN 0.600 nan 8.360 nan 0.000 0.527 188 R N 0.154 120.556 120.500 -0.164 0.000 2.310 188 R HA 0.073 4.411 4.340 -0.004 0.000 0.202 188 R C 0.434 176.351 176.300 -0.639 0.000 0.933 188 R CA 0.428 56.299 56.100 -0.381 0.000 1.054 188 R CB 0.314 30.332 30.300 -0.470 0.000 0.985 188 R HN 0.154 nan 8.270 nan 0.000 0.489 189 H N -1.875 117.154 119.070 -0.069 0.000 2.946 189 H HA 0.146 4.699 4.556 -0.004 0.000 0.365 189 H C -0.092 175.167 175.328 -0.115 0.000 1.197 189 H CA -0.736 55.233 56.048 -0.132 0.000 1.131 189 H CB 1.924 31.538 29.762 -0.247 0.000 1.849 189 H HN -0.159 nan 8.280 nan 0.000 0.555 190 N N 0.239 118.927 118.700 -0.019 0.000 2.607 190 N HA -0.081 4.657 4.740 -0.004 0.000 0.207 190 N C -0.048 175.450 175.510 -0.019 0.000 1.040 190 N CA 0.528 53.580 53.050 0.003 0.000 0.947 190 N CB 0.501 38.983 38.487 -0.009 0.000 1.293 190 N HN 0.453 nan 8.380 nan 0.000 0.446 191 S N -0.369 115.215 115.700 -0.193 0.000 2.457 191 S HA 0.433 4.900 4.470 -0.004 0.000 0.289 191 S C -1.278 173.030 174.600 -0.487 0.000 1.163 191 S CA -0.623 57.439 58.200 -0.231 0.000 1.078 191 S CB 0.436 63.539 63.200 -0.161 0.000 0.987 191 S HN 0.208 nan 8.310 nan 0.000 0.482 192 Y N 1.448 121.446 120.300 -0.503 0.000 2.376 192 Y HA 0.543 5.091 4.550 -0.004 0.000 0.340 192 Y C 0.435 176.146 175.900 -0.315 0.000 0.965 192 Y CA -0.579 57.276 58.100 -0.408 0.000 1.078 192 Y CB 2.608 40.701 38.460 -0.613 0.000 1.193 192 Y HN 0.708 nan 8.280 nan 0.000 0.452 193 T N 2.488 117.061 114.554 0.031 0.000 2.886 193 T HA 0.330 4.678 4.350 -0.004 0.000 0.292 193 T C -1.350 173.249 174.700 -0.169 0.000 1.012 193 T CA -0.564 61.500 62.100 -0.060 0.000 0.982 193 T CB 1.173 69.987 68.868 -0.090 0.000 1.018 193 T HN 0.736 nan 8.240 nan 0.000 0.451 194 c N 3.776 122.147 118.600 -0.382 0.000 2.322 194 c HA 0.620 5.188 4.570 -0.004 0.000 0.324 194 c C -0.408 173.442 174.090 -0.400 0.000 1.284 194 c CA -0.393 55.497 56.329 -0.731 0.000 1.606 194 c CB -0.473 41.547 42.510 -0.816 0.000 2.251 194 c HN 0.914 nan 8.230 nan 0.000 0.502 195 E N 3.912 123.897 120.200 -0.358 0.000 2.191 195 E HA 0.563 4.910 4.350 -0.004 0.000 0.263 195 E C -0.790 175.694 176.600 -0.193 0.000 0.881 195 E CA -0.263 56.010 56.400 -0.211 0.000 0.757 195 E CB 1.906 31.519 29.700 -0.146 0.000 1.147 195 E HN 0.823 nan 8.360 nan 0.000 0.414 196 A N 2.815 125.541 122.820 -0.155 0.000 2.288 196 A HA 0.530 4.848 4.320 -0.004 0.000 0.320 196 A C -0.283 177.248 177.584 -0.089 0.000 1.217 196 A CA -0.456 51.498 52.037 -0.140 0.000 0.840 196 A CB 0.972 19.877 19.000 -0.159 0.000 1.179 196 A HN 0.455 nan 8.150 nan 0.000 0.504 197 T N 3.259 117.772 114.554 -0.069 0.000 2.779 197 T HA 0.552 4.900 4.350 -0.004 0.000 0.280 197 T C -0.674 174.030 174.700 0.006 0.000 0.987 197 T CA -0.117 61.965 62.100 -0.031 0.000 0.966 197 T CB 0.377 69.224 68.868 -0.035 0.000 0.933 197 T HN 0.740 nan 8.240 nan 0.000 0.442 198 H N 1.903 120.911 119.070 -0.104 0.000 3.016 198 H HA 0.255 4.808 4.556 -0.004 0.000 0.362 198 H C 0.690 175.985 175.328 -0.054 0.000 1.233 198 H CA -0.734 55.249 56.048 -0.108 0.000 1.124 198 H CB 1.887 31.560 29.762 -0.149 0.000 1.850 198 H HN 0.631 nan 8.280 nan 0.000 0.549 199 K N 0.415 120.455 120.400 -0.600 0.000 2.360 199 K HA -0.095 4.222 4.320 -0.004 0.000 0.201 199 K C 1.003 177.527 176.600 -0.128 0.000 1.046 199 K CA 2.074 58.173 56.287 -0.313 0.000 0.940 199 K CB -0.116 32.186 32.500 -0.329 0.000 0.748 199 K HN 0.479 nan 8.250 nan 0.000 0.465 200 T N -2.405 112.145 114.554 -0.007 0.000 3.118 200 T HA 0.017 4.365 4.350 -0.004 0.000 0.260 200 T C 0.665 175.412 174.700 0.078 0.000 1.139 200 T CA 0.178 62.349 62.100 0.118 0.000 1.085 200 T CB 0.082 69.115 68.868 0.276 0.000 0.934 200 T HN 0.190 nan 8.240 nan 0.000 0.518 201 S N 0.067 115.797 115.700 0.050 0.000 2.537 201 S HA 0.437 4.905 4.470 -0.004 0.000 0.271 201 S C 0.966 175.568 174.600 0.004 0.000 1.148 201 S CA -0.056 58.160 58.200 0.026 0.000 0.868 201 S CB 1.517 64.735 63.200 0.030 0.000 1.115 201 S HN 0.330 nan 8.310 nan 0.000 0.461 202 T N 0.321 114.874 114.554 -0.002 0.000 2.951 202 T HA 0.121 4.469 4.350 -0.004 0.000 0.268 202 T C 0.909 175.602 174.700 -0.011 0.000 1.073 202 T CA 0.970 63.063 62.100 -0.010 0.000 1.134 202 T CB -0.516 68.347 68.868 -0.009 0.000 0.884 202 T HN 0.876 nan 8.240 nan 0.000 0.479 203 S N 2.090 117.786 115.700 -0.008 0.000 2.489 203 S HA 0.636 5.104 4.470 -0.004 0.000 0.291 203 S C -3.025 171.566 174.600 -0.015 0.000 1.151 203 S CA -1.667 56.526 58.200 -0.013 0.000 1.082 203 S CB 1.207 64.400 63.200 -0.011 0.000 1.019 203 S HN 0.079 nan 8.310 nan 0.000 0.492 204 P HA 0.278 nan 4.420 nan 0.000 0.272 204 P C -0.643 176.633 177.300 -0.040 0.000 1.223 204 P CA -0.425 62.653 63.100 -0.037 0.000 0.784 204 P CB 0.294 31.964 31.700 -0.051 0.000 0.923 205 I N 1.745 122.286 120.570 -0.048 0.000 2.396 205 I HA 0.138 4.306 4.170 -0.004 0.000 0.289 205 I C -0.163 175.909 176.117 -0.075 0.000 1.056 205 I CA -0.374 60.896 61.300 -0.050 0.000 1.365 205 I CB 0.632 38.604 38.000 -0.047 0.000 1.407 205 I HN -0.038 nan 8.210 nan 0.000 0.509 206 V N 7.426 127.300 119.914 -0.067 0.000 2.409 206 V HA 0.417 4.535 4.120 -0.004 0.000 0.291 206 V C -0.050 175.999 176.094 -0.075 0.000 1.020 206 V CA -0.780 61.470 62.300 -0.083 0.000 0.848 206 V CB 1.518 33.301 31.823 -0.067 0.000 0.990 206 V HN 0.555 nan 8.190 nan 0.000 0.430 207 K N 3.191 123.533 120.400 -0.097 0.000 2.324 207 K HA 0.779 5.097 4.320 -0.004 0.000 0.253 207 K C -0.364 176.201 176.600 -0.058 0.000 0.932 207 K CA -0.333 55.913 56.287 -0.068 0.000 0.799 207 K CB 2.290 34.745 32.500 -0.075 0.000 1.154 207 K HN 0.852 nan 8.250 nan 0.000 0.425 208 S N 1.443 117.136 115.700 -0.011 0.000 2.618 208 S HA 0.847 5.315 4.470 -0.004 0.000 0.277 208 S C -0.894 173.767 174.600 0.102 0.000 1.138 208 S CA -0.830 57.361 58.200 -0.016 0.000 0.844 208 S CB 1.202 64.365 63.200 -0.061 0.000 1.127 208 S HN 0.467 nan 8.310 nan 0.000 0.474 209 F N -0.629 119.381 119.950 0.100 0.000 2.643 209 F HA 0.745 5.270 4.527 -0.004 0.000 0.314 209 F C -1.178 174.710 175.800 0.147 0.000 1.096 209 F CA -1.099 56.959 58.000 0.097 0.000 0.953 209 F CB 1.027 40.080 39.000 0.088 0.000 1.345 209 F HN 0.497 nan 8.300 nan 0.000 0.468 210 N N 2.012 120.908 118.700 0.326 0.000 2.392 210 N HA 0.332 5.069 4.740 -0.004 0.000 0.283 210 N C -0.572 175.185 175.510 0.413 0.000 1.003 210 N CA -0.688 52.510 53.050 0.247 0.000 0.892 210 N CB 2.316 40.880 38.487 0.129 0.000 1.193 210 N HN 0.752 nan 8.380 nan 0.000 0.487 211 R N 0.000 120.739 120.500 0.399 0.000 2.786 211 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 211 R CA 0.000 56.292 56.100 0.320 0.000 0.921 211 R CB 0.000 30.377 30.300 0.129 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535