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 2z22_1_X DATA FIRST_RESID 1 DATA SEQUENCE EASLTGAGAT FPAPVYAKWA DSYQKETGNK INYQGIGSSG GVKQIIANTV DATA SEQUENCE DFGASDAPLT DEKLATEGLF QFPTVIGGVV LAVNIPGIKS GELTLDGKTL DATA SEQUENCE GDIYLGTVKK WNDPAIVKLN PGVKLPDQNI AVVRRADGSG TSFVFTSYLA DATA SEQUENCE KVNAEWKEKV GAGSTVNWPT GLGGKGNDGI AAFVQRLPGS IGYVEYAYAK DATA SEQUENCE QNNLAYTKLI SADGKPVSPT EHSFSSAAKG VDWSKSFAQD LTNQKGDDVW DATA SEQUENCE PITSTTFILV HKEQKNAANG TEVLKFFDWG YTHGAKQANE LDYATLPAEV DATA SEQUENCE VEQVRAAWKT QIKDSSGKPI F 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.575 176.600 -0.041 0.000 1.382 1 E CA 0.000 56.366 56.400 -0.057 0.000 0.976 1 E CB 0.000 29.663 29.700 -0.061 0.000 0.812 2 A N 1.133 123.929 122.820 -0.039 0.000 2.304 2 A HA 0.613 4.934 4.320 0.002 0.000 0.271 2 A C -0.023 177.547 177.584 -0.024 0.000 1.091 2 A CA 0.613 52.640 52.037 -0.016 0.000 0.812 2 A CB 0.976 19.981 19.000 0.008 0.000 1.056 2 A HN 0.108 nan 8.150 nan 0.000 0.489 3 S N 1.196 116.891 115.700 -0.009 0.000 2.652 3 S HA 0.557 5.028 4.470 0.002 0.000 0.252 3 S C -0.903 173.702 174.600 0.008 0.000 1.219 3 S CA -0.555 57.638 58.200 -0.012 0.000 1.151 3 S CB -0.583 62.609 63.200 -0.013 0.000 1.080 3 S HN 0.560 nan 8.310 nan 0.000 0.481 4 L N 3.419 124.650 121.223 0.013 0.000 2.334 4 L HA 0.755 5.096 4.340 0.002 0.000 0.270 4 L C 0.226 177.129 176.870 0.056 0.000 1.018 4 L CA -0.924 53.953 54.840 0.061 0.000 0.811 4 L CB 2.195 44.322 42.059 0.112 0.000 1.271 4 L HN 0.643 nan 8.230 nan 0.000 0.443 5 T N -1.527 113.057 114.554 0.051 0.000 2.861 5 T HA 0.800 5.151 4.350 0.002 0.000 0.287 5 T C -0.322 174.231 174.700 -0.245 0.000 1.003 5 T CA -0.693 61.380 62.100 -0.046 0.000 0.977 5 T CB 1.910 70.744 68.868 -0.056 0.000 0.996 5 T HN 0.822 nan 8.240 nan 0.000 0.448 6 G N 0.419 108.941 108.800 -0.462 0.000 2.619 6 G HA2 0.860 4.821 3.960 0.002 0.000 0.296 6 G HA3 0.860 4.821 3.960 0.002 0.000 0.296 6 G C -1.384 173.192 174.900 -0.539 0.000 1.334 6 G CA -0.723 43.676 45.100 -1.168 0.000 0.934 6 G HN 1.228 nan 8.290 nan 0.000 0.476 7 A N -0.685 121.871 122.820 -0.440 0.000 2.594 7 A HA 1.072 5.393 4.320 0.002 0.000 0.295 7 A C 0.221 177.710 177.584 -0.158 0.000 1.071 7 A CA 0.369 52.151 52.037 -0.424 0.000 0.685 7 A CB 1.558 20.390 19.000 -0.279 0.000 1.285 7 A HN 2.574 nan 8.150 nan 0.000 0.405 8 G N -0.608 108.087 108.800 -0.175 0.000 2.384 8 G HA2 0.563 4.524 3.960 0.002 0.000 0.150 8 G HA3 0.563 4.524 3.960 0.002 0.000 0.150 8 G C 0.353 175.361 174.900 0.180 0.000 1.269 8 G CA 0.248 45.393 45.100 0.076 0.000 1.094 8 G HN 2.350 nan 8.290 nan 0.000 0.467 9 A N 0.021 123.016 122.820 0.291 0.000 2.603 9 A HA 0.436 4.757 4.320 0.002 0.000 0.235 9 A C 1.732 179.535 177.584 0.364 0.000 1.035 9 A CA 2.173 54.384 52.037 0.291 0.000 0.755 9 A CB -0.160 18.995 19.000 0.259 0.000 0.954 9 A HN 2.197 nan 8.150 nan 0.000 0.511 10 T N 0.399 115.119 114.554 0.277 0.000 3.051 10 T HA -0.033 4.318 4.350 0.002 0.000 0.255 10 T C 1.417 176.338 174.700 0.368 0.000 1.085 10 T CA 0.962 63.233 62.100 0.285 0.000 1.109 10 T CB -0.362 68.567 68.868 0.102 0.000 0.921 10 T HN 0.620 nan 8.240 nan 0.000 0.488 11 F N 4.682 124.727 119.950 0.157 0.000 2.087 11 F HA -0.042 4.486 4.527 0.002 0.000 0.299 11 F C -0.967 174.928 175.800 0.159 0.000 1.100 11 F CA 1.299 59.407 58.000 0.180 0.000 1.226 11 F CB -0.660 38.410 39.000 0.117 0.000 0.983 11 F HN 0.197 nan 8.300 nan 0.000 0.479 12 P HA 0.244 nan 4.420 nan 0.000 0.274 12 P C 0.947 177.856 177.300 -0.650 0.000 1.352 12 P CA 1.025 63.874 63.100 -0.419 0.000 0.947 12 P CB 0.243 31.428 31.700 -0.858 0.000 1.437 13 A N 2.012 124.746 122.820 -0.143 0.000 1.927 13 A HA -0.130 4.191 4.320 0.002 0.000 0.220 13 A C -0.191 177.360 177.584 -0.055 0.000 1.185 13 A CA 1.983 54.044 52.037 0.041 0.000 0.639 13 A CB -2.185 17.025 19.000 0.350 0.000 0.820 13 A HN 0.216 nan 8.150 nan 0.000 0.451 14 P HA -0.127 nan 4.420 nan 0.000 0.215 14 P C 1.767 178.960 177.300 -0.179 0.000 1.153 14 P CA 1.424 64.439 63.100 -0.141 0.000 0.853 14 P CB -0.111 31.472 31.700 -0.194 0.000 0.788 15 V N -1.836 117.828 119.914 -0.416 0.000 2.488 15 V HA -0.200 3.921 4.120 0.002 0.000 0.246 15 V C 1.905 177.689 176.094 -0.515 0.000 1.046 15 V CA 1.612 63.539 62.300 -0.621 0.000 1.053 15 V CB -1.220 29.894 31.823 -1.181 0.000 0.679 15 V HN -0.025 nan 8.190 nan 0.000 0.458 16 Y N 1.002 121.013 120.300 -0.483 0.000 2.274 16 Y HA -0.015 4.536 4.550 0.001 0.000 0.290 16 Y C 2.661 178.588 175.900 0.045 0.000 1.145 16 Y CA 0.896 58.879 58.100 -0.196 0.000 1.203 16 Y CB -1.461 36.829 38.460 -0.283 0.000 0.984 16 Y HN 0.375 nan 8.280 nan 0.000 0.533 17 A N -0.119 122.798 122.820 0.161 0.000 1.897 17 A HA -0.174 4.147 4.320 0.002 0.000 0.215 17 A C 2.275 179.952 177.584 0.155 0.000 1.181 17 A CA 1.847 53.980 52.037 0.160 0.000 0.620 17 A CB -0.427 18.642 19.000 0.116 0.000 0.821 17 A HN 0.259 nan 8.150 nan 0.000 0.443 18 K N -0.949 119.524 120.400 0.122 0.000 2.025 18 K HA -0.140 4.181 4.320 0.002 0.000 0.207 18 K C 1.642 178.455 176.600 0.356 0.000 1.049 18 K CA 1.504 57.898 56.287 0.177 0.000 0.933 18 K CB -0.474 32.102 32.500 0.127 0.000 0.714 18 K HN 0.544 nan 8.250 nan 0.000 0.438 19 W N 0.855 122.291 121.300 0.227 0.000 2.335 19 W HA -0.016 4.645 4.660 0.001 0.000 0.311 19 W C 2.352 178.999 176.519 0.213 0.000 1.213 19 W CA 1.328 58.855 57.345 0.303 0.000 1.274 19 W CB -1.287 28.348 29.460 0.292 0.000 1.148 19 W HN 0.278 nan 8.180 nan 0.000 0.498 20 A N -0.109 123.003 122.820 0.488 0.000 1.940 20 A HA -0.277 4.044 4.320 0.002 0.000 0.219 20 A C 1.783 179.410 177.584 0.073 0.000 1.176 20 A CA 2.405 54.531 52.037 0.148 0.000 0.631 20 A CB -1.082 17.924 19.000 0.011 0.000 0.814 20 A HN 0.322 nan 8.150 nan 0.000 0.446 21 D N -0.874 119.590 120.400 0.106 0.000 2.097 21 D HA -0.091 4.551 4.640 0.002 0.000 0.197 21 D C 2.123 178.436 176.300 0.022 0.000 0.984 21 D CA 1.649 55.682 54.000 0.055 0.000 0.826 21 D CB 0.004 40.851 40.800 0.077 0.000 0.973 21 D HN 0.336 nan 8.370 nan 0.000 0.460 22 S N -1.073 114.663 115.700 0.061 0.000 2.382 22 S HA -0.151 4.320 4.470 0.002 0.000 0.228 22 S C 1.655 176.124 174.600 -0.217 0.000 1.027 22 S CA 0.681 58.890 58.200 0.016 0.000 0.991 22 S CB -0.534 62.800 63.200 0.222 0.000 0.823 22 S HN 0.399 nan 8.310 nan 0.000 0.469 23 Y N 2.218 122.156 120.300 -0.602 0.000 2.200 23 Y HA -0.112 4.439 4.550 0.002 0.000 0.290 23 Y C 2.647 178.300 175.900 -0.412 0.000 1.137 23 Y CA 1.656 59.268 58.100 -0.815 0.000 1.163 23 Y CB -0.514 37.529 38.460 -0.694 0.000 0.988 23 Y HN 0.210 nan 8.280 nan 0.000 0.518 24 Q N 0.445 120.093 119.800 -0.253 0.000 2.124 24 Q HA -0.201 4.140 4.340 0.002 0.000 0.202 24 Q C 1.890 177.755 176.000 -0.226 0.000 0.977 24 Q CA 1.671 57.321 55.803 -0.255 0.000 0.850 24 Q CB -0.041 28.614 28.738 -0.137 0.000 0.901 24 Q HN 0.505 nan 8.270 nan 0.000 0.429 25 K N 0.134 120.433 120.400 -0.167 0.000 2.155 25 K HA -0.141 4.180 4.320 0.002 0.000 0.203 25 K C 1.932 178.449 176.600 -0.138 0.000 1.052 25 K CA 1.244 57.461 56.287 -0.117 0.000 0.948 25 K CB 0.026 32.491 32.500 -0.059 0.000 0.728 25 K HN 0.276 nan 8.250 nan 0.000 0.448 26 E N 0.404 120.487 120.200 -0.196 0.000 2.190 26 E HA -0.095 4.256 4.350 0.002 0.000 0.191 26 E C 1.416 177.869 176.600 -0.245 0.000 0.978 26 E CA 1.406 57.700 56.400 -0.177 0.000 0.839 26 E CB 0.404 30.028 29.700 -0.127 0.000 0.787 26 E HN 0.298 nan 8.360 nan 0.000 0.473 27 T N -4.833 109.474 114.554 -0.412 0.000 2.958 27 T HA 0.368 4.719 4.350 0.002 0.000 0.256 27 T C 1.436 175.936 174.700 -0.334 0.000 0.983 27 T CA 0.616 62.463 62.100 -0.422 0.000 0.924 27 T CB 1.006 69.440 68.868 -0.723 0.000 1.136 27 T HN 0.274 nan 8.240 nan 0.000 0.506 28 G N 2.061 110.672 108.800 -0.315 0.000 2.241 28 G HA2 -0.241 3.720 3.960 0.002 0.000 0.244 28 G HA3 -0.241 3.720 3.960 0.002 0.000 0.244 28 G C -0.007 174.764 174.900 -0.216 0.000 0.998 28 G CA -0.135 44.837 45.100 -0.213 0.000 0.621 28 G HN 0.619 nan 8.290 nan 0.000 0.519 29 N N 1.587 120.098 118.700 -0.316 0.000 2.483 29 N HA 0.318 5.059 4.740 0.002 0.000 0.264 29 N C -0.010 175.404 175.510 -0.160 0.000 1.197 29 N CA 0.583 53.503 53.050 -0.217 0.000 0.927 29 N CB 0.659 39.023 38.487 -0.205 0.000 1.065 29 N HN 0.496 nan 8.380 nan 0.000 0.461 30 K N 2.240 122.579 120.400 -0.102 0.000 2.265 30 K HA 0.449 4.771 4.320 0.002 0.000 0.267 30 K C -0.631 175.905 176.600 -0.106 0.000 0.994 30 K CA -0.585 55.646 56.287 -0.095 0.000 0.860 30 K CB 1.182 33.642 32.500 -0.067 0.000 1.099 30 K HN 0.319 nan 8.250 nan 0.000 0.448 31 I N 3.071 123.539 120.570 -0.170 0.000 2.382 31 I HA 0.172 4.343 4.170 0.002 0.000 0.286 31 I C -0.668 175.405 176.117 -0.073 0.000 1.002 31 I CA -0.602 60.572 61.300 -0.209 0.000 1.135 31 I CB 1.263 38.863 38.000 -0.666 0.000 1.288 31 I HN 0.437 nan 8.210 nan 0.000 0.448 32 N N 5.753 124.457 118.700 0.006 0.000 2.419 32 N HA 0.257 4.998 4.740 0.002 0.000 0.277 32 N C -1.306 174.274 175.510 0.117 0.000 1.006 32 N CA -0.416 52.661 53.050 0.045 0.000 0.923 32 N CB 1.552 40.043 38.487 0.006 0.000 1.140 32 N HN 0.411 nan 8.380 nan 0.000 0.488 33 Y N 1.485 121.799 120.300 0.024 0.000 2.341 33 Y HA 0.261 4.812 4.550 0.002 0.000 0.338 33 Y C -0.718 175.207 175.900 0.042 0.000 0.965 33 Y CA -0.649 57.484 58.100 0.054 0.000 1.108 33 Y CB 1.105 39.686 38.460 0.201 0.000 1.180 33 Y HN 0.284 nan 8.280 nan 0.000 0.458 34 Q N 4.678 124.112 119.800 -0.612 0.000 2.347 34 Q HA 0.371 4.712 4.340 0.002 0.000 0.262 34 Q C -0.211 175.419 176.000 -0.616 0.000 0.980 34 Q CA -0.476 55.060 55.803 -0.445 0.000 0.867 34 Q CB 1.722 30.292 28.738 -0.280 0.000 1.242 34 Q HN 1.021 nan 8.270 nan 0.000 0.453 35 G N 3.331 111.942 108.800 -0.315 0.000 2.621 35 G HA2 0.376 4.337 3.960 0.002 0.000 0.306 35 G HA3 0.376 4.337 3.960 0.002 0.000 0.306 35 G C 0.704 175.554 174.900 -0.083 0.000 0.893 35 G CA -0.268 44.748 45.100 -0.140 0.000 1.486 35 G HN 0.725 nan 8.290 nan 0.000 0.477 36 I N 0.535 121.049 120.570 -0.094 0.000 4.081 36 I HA 0.550 4.721 4.170 0.002 0.000 0.333 36 I C 0.729 176.845 176.117 -0.002 0.000 1.413 36 I CA -0.204 61.067 61.300 -0.049 0.000 1.110 36 I CB 0.093 38.053 38.000 -0.065 0.000 1.082 36 I HN 0.585 nan 8.210 nan 0.000 0.402 37 G N 1.240 110.059 108.800 0.032 0.000 2.719 37 G HA2 -0.200 3.761 3.960 0.002 0.000 0.686 37 G HA3 -0.200 3.761 3.960 0.002 0.000 0.686 37 G C 0.134 175.083 174.900 0.080 0.000 1.201 37 G CA -0.182 44.959 45.100 0.070 0.000 0.768 37 G HN 0.133 nan 8.290 nan 0.000 0.629 38 S N 0.519 116.282 115.700 0.105 0.000 2.370 38 S HA -0.156 4.315 4.470 0.002 0.000 0.226 38 S C 2.749 177.382 174.600 0.055 0.000 1.033 38 S CA 2.131 60.385 58.200 0.090 0.000 1.011 38 S CB -0.299 62.951 63.200 0.084 0.000 0.852 38 S HN 0.933 nan 8.310 nan 0.000 0.457 39 S N 1.058 116.792 115.700 0.057 0.000 2.370 39 S HA -0.083 4.388 4.470 0.002 0.000 0.226 39 S C 2.185 176.803 174.600 0.030 0.000 1.033 39 S CA 1.228 59.452 58.200 0.040 0.000 1.011 39 S CB -0.868 62.366 63.200 0.058 0.000 0.852 39 S HN 0.675 nan 8.310 nan 0.000 0.457 40 G N 0.920 109.738 108.800 0.030 0.000 2.422 40 G HA2 0.019 3.981 3.960 0.002 0.000 0.218 40 G HA3 0.019 3.981 3.960 0.002 0.000 0.218 40 G C 1.405 176.307 174.900 0.004 0.000 1.140 40 G CA 0.828 45.936 45.100 0.013 0.000 0.775 40 G HN 0.558 nan 8.290 nan 0.000 0.545 41 G N 0.613 109.421 108.800 0.013 0.000 2.418 41 G HA2 -0.153 3.808 3.960 0.002 0.000 0.217 41 G HA3 -0.153 3.808 3.960 0.002 0.000 0.217 41 G C 1.769 176.678 174.900 0.016 0.000 1.158 41 G CA 1.202 46.310 45.100 0.014 0.000 0.771 41 G HN 0.298 nan 8.290 nan 0.000 0.545 42 V N 0.835 120.759 119.914 0.017 0.000 2.295 42 V HA -0.189 3.932 4.120 0.002 0.000 0.246 42 V C 2.795 178.894 176.094 0.009 0.000 1.049 42 V CA 2.293 64.595 62.300 0.004 0.000 1.024 42 V CB -0.445 31.372 31.823 -0.010 0.000 0.648 42 V HN 0.366 nan 8.190 nan 0.000 0.447 43 K N -0.352 120.055 120.400 0.012 0.000 2.057 43 K HA -0.191 4.130 4.320 0.002 0.000 0.207 43 K C 2.271 178.885 176.600 0.024 0.000 1.049 43 K CA 1.459 57.757 56.287 0.019 0.000 0.931 43 K CB -0.218 32.292 32.500 0.016 0.000 0.714 43 K HN 0.547 nan 8.250 nan 0.000 0.440 44 Q N 0.351 120.159 119.800 0.013 0.000 2.119 44 Q HA -0.141 4.200 4.340 0.002 0.000 0.201 44 Q C 2.215 178.237 176.000 0.038 0.000 0.972 44 Q CA 0.958 56.768 55.803 0.012 0.000 0.847 44 Q CB -0.144 28.582 28.738 -0.019 0.000 0.903 44 Q HN 0.243 nan 8.270 nan 0.000 0.433 45 I N 0.852 121.443 120.570 0.036 0.000 2.252 45 I HA -0.197 3.974 4.170 0.002 0.000 0.245 45 I C 1.913 178.118 176.117 0.147 0.000 1.102 45 I CA 1.121 62.459 61.300 0.064 0.000 1.385 45 I CB -0.099 37.895 38.000 -0.009 0.000 1.064 45 I HN 0.110 nan 8.210 nan 0.000 0.414 46 I N 0.553 121.180 120.570 0.095 0.000 2.394 46 I HA -0.210 3.961 4.170 0.002 0.000 0.251 46 I C 2.171 178.379 176.117 0.152 0.000 1.136 46 I CA 1.186 62.575 61.300 0.148 0.000 1.425 46 I CB -0.490 37.558 38.000 0.080 0.000 1.079 46 I HN 0.282 nan 8.210 nan 0.000 0.425 47 A N 0.037 122.919 122.820 0.103 0.000 2.251 47 A HA 0.008 4.329 4.320 0.002 0.000 0.209 47 A C 0.768 178.396 177.584 0.073 0.000 1.187 47 A CA 0.010 52.090 52.037 0.070 0.000 0.823 47 A CB -0.341 18.684 19.000 0.043 0.000 0.846 47 A HN 0.563 nan 8.150 nan 0.000 0.486 48 N N -0.115 118.663 118.700 0.130 0.000 2.727 48 N HA -0.159 4.582 4.740 0.002 0.000 0.249 48 N C 0.806 176.355 175.510 0.064 0.000 1.048 48 N CA 1.440 54.558 53.050 0.114 0.000 0.714 48 N CB -1.718 36.786 38.487 0.028 0.000 0.959 48 N HN 0.808 nan 8.380 nan 0.000 0.544 49 T N -4.247 110.339 114.554 0.053 0.000 3.022 49 T HA 0.335 4.686 4.350 0.002 0.000 0.250 49 T C 0.915 175.619 174.700 0.006 0.000 1.060 49 T CA 0.705 62.818 62.100 0.020 0.000 1.013 49 T CB 0.439 69.310 68.868 0.005 0.000 0.982 49 T HN 0.189 nan 8.240 nan 0.000 0.508 50 V N -2.222 117.701 119.914 0.016 0.000 3.141 50 V HA 0.565 4.686 4.120 0.002 0.000 0.312 50 V C -0.125 175.998 176.094 0.049 0.000 1.157 50 V CA -0.980 61.309 62.300 -0.019 0.000 1.041 50 V CB 1.909 33.664 31.823 -0.113 0.000 1.071 50 V HN -0.099 nan 8.190 nan 0.000 0.441 51 D N 0.382 120.816 120.400 0.058 0.000 2.234 51 D HA 0.162 4.803 4.640 0.002 0.000 0.205 51 D C 0.142 176.654 176.300 0.354 0.000 0.962 51 D CA 1.921 56.047 54.000 0.210 0.000 0.855 51 D CB 0.310 41.273 40.800 0.271 0.000 0.951 51 D HN 0.653 nan 8.370 nan 0.000 0.500 52 F N -1.491 118.553 119.950 0.157 0.000 2.668 52 F HA 0.647 5.175 4.527 0.002 0.000 0.309 52 F C -0.345 175.542 175.800 0.145 0.000 1.117 52 F CA -1.410 56.684 58.000 0.157 0.000 0.951 52 F CB 1.176 40.311 39.000 0.225 0.000 1.323 52 F HN -0.214 nan 8.300 nan 0.000 0.451 53 G N 0.113 109.058 108.800 0.242 0.000 2.489 53 G HA2 0.804 4.765 3.960 0.002 0.000 0.327 53 G HA3 0.804 4.765 3.960 0.002 0.000 0.327 53 G C -1.914 173.150 174.900 0.272 0.000 1.189 53 G CA -0.767 44.419 45.100 0.144 0.000 0.962 53 G HN 1.250 nan 8.290 nan 0.000 0.486 54 A N -0.057 122.925 122.820 0.271 0.000 2.381 54 A HA 0.807 5.128 4.320 0.002 0.000 0.299 54 A C -0.480 177.235 177.584 0.218 0.000 1.049 54 A CA -0.512 51.716 52.037 0.319 0.000 0.715 54 A CB 1.874 21.235 19.000 0.603 0.000 1.222 54 A HN 1.419 nan 8.150 nan 0.000 0.428 55 S N 0.880 116.678 115.700 0.164 0.000 2.548 55 S HA 0.450 4.921 4.470 0.002 0.000 0.276 55 S C -0.457 174.233 174.600 0.150 0.000 1.129 55 S CA -0.574 57.698 58.200 0.119 0.000 0.931 55 S CB 1.223 64.449 63.200 0.043 0.000 1.068 55 S HN 0.598 nan 8.310 nan 0.000 0.480 56 D N 2.410 122.853 120.400 0.071 0.000 2.249 56 D HA 0.149 4.790 4.640 0.002 0.000 0.205 56 D C 0.856 177.243 176.300 0.144 0.000 0.962 56 D CA 0.524 54.523 54.000 -0.002 0.000 0.860 56 D CB 0.032 40.708 40.800 -0.207 0.000 0.955 56 D HN 0.578 nan 8.370 nan 0.000 0.505 57 A N 2.206 125.012 122.820 -0.022 0.000 2.320 57 A HA 0.462 4.783 4.320 0.002 0.000 0.287 57 A C -2.403 174.962 177.584 -0.364 0.000 1.181 57 A CA -1.206 50.593 52.037 -0.397 0.000 0.831 57 A CB 0.495 19.029 19.000 -0.777 0.000 1.102 57 A HN -0.133 nan 8.150 nan 0.000 0.513 58 P HA 0.289 nan 4.420 nan 0.000 0.271 58 P C -0.666 176.363 177.300 -0.453 0.000 1.218 58 P CA -0.093 62.591 63.100 -0.694 0.000 0.780 58 P CB 0.540 31.855 31.700 -0.642 0.000 0.901 59 L N 1.686 122.674 121.223 -0.391 0.000 2.334 59 L HA 0.341 4.683 4.340 0.002 0.000 0.277 59 L C 1.092 177.847 176.870 -0.192 0.000 1.075 59 L CA -0.717 53.979 54.840 -0.240 0.000 0.804 59 L CB 0.940 42.892 42.059 -0.179 0.000 1.174 59 L HN 0.424 nan 8.230 nan 0.000 0.438 60 T N -2.667 111.809 114.554 -0.129 0.000 2.903 60 T HA -0.022 4.329 4.350 0.002 0.000 0.314 60 T C 0.824 175.484 174.700 -0.067 0.000 1.078 60 T CA -0.661 61.386 62.100 -0.087 0.000 1.114 60 T CB 0.836 69.670 68.868 -0.056 0.000 0.987 60 T HN 0.510 nan 8.240 nan 0.000 0.548 61 D N 0.670 121.041 120.400 -0.049 0.000 2.221 61 D HA -0.117 4.524 4.640 0.002 0.000 0.204 61 D C 1.821 178.117 176.300 -0.007 0.000 0.982 61 D CA 1.295 55.281 54.000 -0.023 0.000 0.857 61 D CB -0.003 40.789 40.800 -0.014 0.000 0.934 61 D HN 0.827 nan 8.370 nan 0.000 0.475 62 E N 1.575 121.768 120.200 -0.012 0.000 2.028 62 E HA -0.160 4.191 4.350 0.002 0.000 0.191 62 E C 1.940 178.541 176.600 0.001 0.000 0.988 62 E CA 1.251 57.650 56.400 -0.002 0.000 0.799 62 E CB -0.090 29.606 29.700 -0.006 0.000 0.755 62 E HN 0.102 nan 8.360 nan 0.000 0.447 63 K N -0.136 120.257 120.400 -0.011 0.000 2.097 63 K HA -0.095 4.226 4.320 0.002 0.000 0.206 63 K C 2.242 178.844 176.600 0.003 0.000 1.049 63 K CA 1.215 57.497 56.287 -0.008 0.000 0.933 63 K CB -0.201 32.283 32.500 -0.026 0.000 0.717 63 K HN 0.179 nan 8.250 nan 0.000 0.442 64 L N 0.491 121.711 121.223 -0.005 0.000 2.012 64 L HA -0.226 4.115 4.340 0.002 0.000 0.210 64 L C 2.648 179.551 176.870 0.055 0.000 1.073 64 L CA 1.456 56.306 54.840 0.017 0.000 0.748 64 L CB -0.643 41.421 42.059 0.009 0.000 0.891 64 L HN 0.312 nan 8.230 nan 0.000 0.431 65 A N -0.477 122.373 122.820 0.050 0.000 1.877 65 A HA -0.203 4.118 4.320 0.002 0.000 0.216 65 A C 2.358 179.977 177.584 0.059 0.000 1.186 65 A CA 2.374 54.449 52.037 0.062 0.000 0.620 65 A CB -0.979 18.050 19.000 0.048 0.000 0.822 65 A HN 0.397 nan 8.150 nan 0.000 0.443 66 T N 0.131 114.711 114.554 0.044 0.000 2.746 66 T HA -0.096 4.256 4.350 0.002 0.000 0.267 66 T C 1.512 176.245 174.700 0.057 0.000 1.039 66 T CA 1.512 63.638 62.100 0.043 0.000 1.142 66 T CB -0.191 68.695 68.868 0.030 0.000 0.866 66 T HN 0.464 nan 8.240 nan 0.000 0.444 67 E N 0.354 120.591 120.200 0.062 0.000 2.489 67 E HA 0.184 4.535 4.350 0.002 0.000 0.193 67 E C 1.364 178.043 176.600 0.132 0.000 1.057 67 E CA 0.193 56.644 56.400 0.086 0.000 0.866 67 E CB -0.196 29.542 29.700 0.064 0.000 0.916 67 E HN 0.567 nan 8.360 nan 0.000 0.500 68 G N 1.824 110.698 108.800 0.123 0.000 2.314 68 G HA2 -0.279 3.682 3.960 0.002 0.000 0.292 68 G HA3 -0.279 3.682 3.960 0.002 0.000 0.292 68 G C 0.017 175.033 174.900 0.192 0.000 1.059 68 G CA 0.418 45.614 45.100 0.160 0.000 0.982 68 G HN 0.174 nan 8.290 nan 0.000 0.505 69 L N -1.431 119.876 121.223 0.140 0.000 2.303 69 L HA 0.903 5.244 4.340 0.002 0.000 0.266 69 L C -0.195 176.810 176.870 0.226 0.000 1.011 69 L CA -1.406 53.505 54.840 0.118 0.000 0.818 69 L CB 1.952 44.016 42.059 0.009 0.000 1.326 69 L HN 0.139 nan 8.230 nan 0.000 0.435 70 F N 1.797 121.810 119.950 0.106 0.000 2.547 70 F HA 0.446 4.973 4.527 -0.000 0.000 0.316 70 F C -0.743 175.193 175.800 0.228 0.000 1.121 70 F CA -0.350 57.761 58.000 0.185 0.000 0.911 70 F CB 1.679 40.820 39.000 0.236 0.000 1.179 70 F HN 0.476 nan 8.300 nan 0.000 0.443 71 Q N 5.928 125.392 119.800 -0.560 0.000 2.375 71 Q HA 0.667 5.008 4.340 0.002 0.000 0.271 71 Q C -2.072 173.701 176.000 -0.379 0.000 1.074 71 Q CA -0.779 54.822 55.803 -0.337 0.000 0.808 71 Q CB 2.849 31.436 28.738 -0.252 0.000 1.327 71 Q HN 0.646 nan 8.270 nan 0.000 0.441 72 F N -0.721 119.078 119.950 -0.251 0.000 2.591 72 F HA 0.749 5.278 4.527 0.002 0.000 0.309 72 F C -2.996 172.724 175.800 -0.133 0.000 1.098 72 F CA -2.936 54.854 58.000 -0.351 0.000 0.937 72 F CB 1.379 40.219 39.000 -0.267 0.000 1.250 72 F HN 0.352 nan 8.300 nan 0.000 0.447 73 P HA 0.235 nan 4.420 nan 0.000 0.278 73 P C -0.180 177.049 177.300 -0.119 0.000 1.238 73 P CA -0.119 62.763 63.100 -0.363 0.000 0.794 73 P CB 2.219 33.711 31.700 -0.346 0.000 0.955 74 T N -0.064 114.415 114.554 -0.125 0.000 3.205 74 T HA 0.250 4.602 4.350 0.002 0.000 0.238 74 T C 0.974 175.774 174.700 0.167 0.000 0.974 74 T CA 0.629 62.793 62.100 0.106 0.000 1.246 74 T CB -0.518 68.416 68.868 0.109 0.000 1.007 74 T HN 0.404 nan 8.240 nan 0.000 0.414 75 V N -1.226 118.721 119.914 0.055 0.000 3.156 75 V HA 0.767 4.888 4.120 0.002 0.000 0.310 75 V C -1.458 174.700 176.094 0.107 0.000 1.234 75 V CA -1.707 60.646 62.300 0.089 0.000 1.065 75 V CB 1.910 33.738 31.823 0.008 0.000 1.088 75 V HN 0.426 nan 8.190 nan 0.000 0.451 76 I N 1.013 121.706 120.570 0.205 0.000 2.418 76 I HA 0.777 4.948 4.170 0.002 0.000 0.287 76 I C 0.516 176.803 176.117 0.284 0.000 1.008 76 I CA -0.197 61.245 61.300 0.236 0.000 1.104 76 I CB 1.610 39.740 38.000 0.217 0.000 1.264 76 I HN 1.025 nan 8.210 nan 0.000 0.438 77 G N 3.384 112.360 108.800 0.293 0.000 3.013 77 G HA2 0.833 4.794 3.960 0.002 0.000 0.278 77 G HA3 0.833 4.794 3.960 0.002 0.000 0.278 77 G C -1.002 173.537 174.900 -0.602 0.000 1.353 77 G CA -0.927 44.080 45.100 -0.154 0.000 1.043 77 G HN 0.726 nan 8.290 nan 0.000 0.523 78 G N -1.616 106.399 108.800 -1.308 0.000 2.620 78 G HA2 0.544 4.505 3.960 0.002 0.000 0.301 78 G HA3 0.544 4.505 3.960 0.002 0.000 0.301 78 G C -1.434 173.208 174.900 -0.430 0.000 1.347 78 G CA -0.386 44.026 45.100 -1.148 0.000 0.971 78 G HN 0.722 nan 8.290 nan 0.000 0.488 79 V N 1.613 121.574 119.914 0.079 0.000 2.407 79 V HA 0.602 4.723 4.120 0.002 0.000 0.278 79 V C 0.627 176.944 176.094 0.371 0.000 1.037 79 V CA -0.510 61.918 62.300 0.214 0.000 0.900 79 V CB 0.870 32.882 31.823 0.314 0.000 0.983 79 V HN 0.869 nan 8.190 nan 0.000 0.459 80 V N 4.030 124.100 119.914 0.261 0.000 3.103 80 V HA 0.658 4.779 4.120 0.002 0.000 0.318 80 V C -0.821 175.468 176.094 0.326 0.000 1.114 80 V CA -1.001 61.515 62.300 0.360 0.000 1.020 80 V CB 2.349 34.266 31.823 0.156 0.000 1.085 80 V HN 0.505 nan 8.190 nan 0.000 0.446 81 L N 2.760 124.213 121.223 0.383 0.000 2.277 81 L HA 0.688 5.029 4.340 0.002 0.000 0.284 81 L C 0.544 177.603 176.870 0.316 0.000 1.028 81 L CA -0.139 54.903 54.840 0.337 0.000 0.835 81 L CB 0.535 42.824 42.059 0.384 0.000 1.215 81 L HN 1.054 nan 8.230 nan 0.000 0.425 82 A N 4.551 127.517 122.820 0.245 0.000 2.331 82 A HA 0.661 4.982 4.320 0.002 0.000 0.283 82 A C -0.016 177.673 177.584 0.174 0.000 1.142 82 A CA -0.358 51.801 52.037 0.203 0.000 0.812 82 A CB 0.940 20.026 19.000 0.145 0.000 1.074 82 A HN 0.573 nan 8.150 nan 0.000 0.497 83 V N 0.335 120.316 119.914 0.111 0.000 3.040 83 V HA 0.735 4.856 4.120 0.002 0.000 0.312 83 V C -0.644 175.437 176.094 -0.021 0.000 1.115 83 V CA -1.055 61.279 62.300 0.057 0.000 0.998 83 V CB 2.276 34.059 31.823 -0.067 0.000 1.042 83 V HN 0.795 nan 8.190 nan 0.000 0.433 84 N N 2.396 121.078 118.700 -0.030 0.000 2.746 84 N HA 0.535 5.276 4.740 0.002 0.000 0.250 84 N C -1.364 174.072 175.510 -0.123 0.000 1.146 84 N CA -0.284 52.737 53.050 -0.047 0.000 0.828 84 N CB 0.512 39.012 38.487 0.021 0.000 1.158 84 N HN 0.854 nan 8.380 nan 0.000 0.519 85 I N 2.043 122.473 120.570 -0.234 0.000 2.545 85 I HA 0.420 4.591 4.170 0.002 0.000 0.292 85 I C -2.210 173.790 176.117 -0.194 0.000 1.040 85 I CA -2.404 58.702 61.300 -0.323 0.000 1.068 85 I CB 2.379 39.987 38.000 -0.653 0.000 1.251 85 I HN 0.143 nan 8.210 nan 0.000 0.424 86 P HA 0.057 nan 4.420 nan 0.000 0.260 86 P C 0.859 178.106 177.300 -0.088 0.000 1.185 86 P CA 0.821 63.872 63.100 -0.081 0.000 0.763 86 P CB 0.416 32.089 31.700 -0.046 0.000 0.776 87 G N 3.199 111.954 108.800 -0.075 0.000 2.184 87 G HA2 -0.222 3.739 3.960 0.002 0.000 0.264 87 G HA3 -0.222 3.739 3.960 0.002 0.000 0.264 87 G C 0.169 175.017 174.900 -0.087 0.000 0.975 87 G CA -0.453 44.606 45.100 -0.068 0.000 0.642 87 G HN 0.479 nan 8.290 nan 0.000 0.536 88 I N 1.371 121.869 120.570 -0.121 0.000 2.304 88 I HA 0.383 4.554 4.170 0.002 0.000 0.291 88 I C 0.654 176.691 176.117 -0.132 0.000 1.018 88 I CA -0.352 60.864 61.300 -0.140 0.000 1.260 88 I CB 1.030 38.902 38.000 -0.213 0.000 1.390 88 I HN 0.105 nan 8.210 nan 0.000 0.475 89 K N 3.371 123.699 120.400 -0.121 0.000 2.168 89 K HA 0.456 4.777 4.320 0.002 0.000 0.239 89 K C 0.205 176.693 176.600 -0.187 0.000 0.999 89 K CA -0.766 55.440 56.287 -0.134 0.000 0.900 89 K CB 1.153 33.590 32.500 -0.105 0.000 1.111 89 K HN 0.392 nan 8.250 nan 0.000 0.452 90 S N 0.432 115.970 115.700 -0.271 0.000 2.558 90 S HA 0.120 4.591 4.470 0.002 0.000 0.293 90 S C 1.246 175.640 174.600 -0.342 0.000 1.292 90 S CA 1.065 58.959 58.200 -0.509 0.000 1.063 90 S CB 0.213 62.946 63.200 -0.778 0.000 0.831 90 S HN 0.920 nan 8.310 nan 0.000 0.499 91 G N 2.657 111.286 108.800 -0.285 0.000 2.245 91 G HA2 -0.313 3.648 3.960 0.002 0.000 0.264 91 G HA3 -0.313 3.648 3.960 0.002 0.000 0.264 91 G C 0.690 175.580 174.900 -0.016 0.000 0.985 91 G CA 0.636 45.708 45.100 -0.047 0.000 0.625 91 G HN 0.734 nan 8.290 nan 0.000 0.536 92 E N -0.859 119.307 120.200 -0.056 0.000 2.216 92 E HA 0.171 4.522 4.350 0.002 0.000 0.192 92 E C 1.003 177.596 176.600 -0.012 0.000 0.988 92 E CA 0.494 56.873 56.400 -0.034 0.000 0.834 92 E CB 0.276 29.942 29.700 -0.058 0.000 0.772 92 E HN 0.469 nan 8.360 nan 0.000 0.479 93 L N 0.840 122.058 121.223 -0.008 0.000 2.322 93 L HA 0.281 4.622 4.340 0.002 0.000 0.279 93 L C -0.673 176.247 176.870 0.084 0.000 1.036 93 L CA -0.025 54.829 54.840 0.024 0.000 0.807 93 L CB 2.048 44.097 42.059 -0.016 0.000 1.226 93 L HN -0.270 nan 8.230 nan 0.000 0.433 94 T N 5.567 120.180 114.554 0.098 0.000 2.861 94 T HA 0.685 5.036 4.350 0.002 0.000 0.287 94 T C -0.701 174.077 174.700 0.130 0.000 1.003 94 T CA -0.418 61.751 62.100 0.116 0.000 0.977 94 T CB 1.187 70.108 68.868 0.089 0.000 0.996 94 T HN 0.441 nan 8.240 nan 0.000 0.448 95 L N 2.753 124.058 121.223 0.137 0.000 2.371 95 L HA 0.651 4.992 4.340 0.002 0.000 0.262 95 L C -0.726 176.198 176.870 0.090 0.000 1.006 95 L CA -1.209 53.715 54.840 0.139 0.000 0.818 95 L CB 2.257 44.436 42.059 0.199 0.000 1.354 95 L HN 0.678 nan 8.230 nan 0.000 0.415 96 D N 0.183 120.629 120.400 0.076 0.000 2.449 96 D HA 0.318 4.959 4.640 0.002 0.000 0.250 96 D C 0.913 177.243 176.300 0.051 0.000 1.050 96 D CA -0.388 53.639 54.000 0.046 0.000 1.024 96 D CB 1.316 42.133 40.800 0.028 0.000 1.218 96 D HN 0.499 nan 8.370 nan 0.000 0.566 97 G N -0.108 108.712 108.800 0.033 0.000 2.491 97 G HA2 -0.366 3.595 3.960 0.002 0.000 0.218 97 G HA3 -0.366 3.595 3.960 0.002 0.000 0.218 97 G C 1.252 176.087 174.900 -0.108 0.000 1.180 97 G CA 1.345 46.416 45.100 -0.049 0.000 0.774 97 G HN 0.626 nan 8.290 nan 0.000 0.562 98 K N -0.318 120.037 120.400 -0.076 0.000 2.009 98 K HA -0.131 4.190 4.320 0.002 0.000 0.210 98 K C 2.543 179.135 176.600 -0.012 0.000 1.049 98 K CA 1.939 58.193 56.287 -0.054 0.000 0.929 98 K CB -0.469 32.012 32.500 -0.032 0.000 0.714 98 K HN 0.287 nan 8.250 nan 0.000 0.440 99 T N 1.755 116.320 114.554 0.018 0.000 2.867 99 T HA -0.110 4.241 4.350 0.002 0.000 0.268 99 T C 1.602 176.348 174.700 0.077 0.000 1.057 99 T CA 0.983 63.112 62.100 0.048 0.000 1.136 99 T CB -0.118 68.788 68.868 0.063 0.000 0.874 99 T HN 0.178 nan 8.240 nan 0.000 0.466 100 L N 1.631 122.905 121.223 0.085 0.000 2.056 100 L HA 0.168 4.510 4.340 0.002 0.000 0.207 100 L C 2.493 179.435 176.870 0.120 0.000 1.078 100 L CA 1.879 56.810 54.840 0.152 0.000 0.749 100 L CB -1.209 40.938 42.059 0.147 0.000 0.901 100 L HN 0.249 nan 8.230 nan 0.000 0.433 101 G N -1.077 107.705 108.800 -0.029 0.000 2.418 101 G HA2 -0.252 3.709 3.960 0.002 0.000 0.217 101 G HA3 -0.252 3.709 3.960 0.002 0.000 0.217 101 G C 1.250 176.232 174.900 0.136 0.000 1.158 101 G CA 0.811 45.869 45.100 -0.070 0.000 0.771 101 G HN 0.435 nan 8.290 nan 0.000 0.545 102 D N 0.518 120.980 120.400 0.104 0.000 2.178 102 D HA -0.043 4.598 4.640 0.002 0.000 0.202 102 D C 2.485 178.851 176.300 0.111 0.000 0.974 102 D CA 0.332 54.398 54.000 0.109 0.000 0.841 102 D CB -0.054 40.781 40.800 0.058 0.000 0.953 102 D HN 0.367 nan 8.370 nan 0.000 0.478 103 I N -0.225 120.411 120.570 0.110 0.000 2.252 103 I HA -0.277 3.894 4.170 0.002 0.000 0.245 103 I C 1.824 177.970 176.117 0.048 0.000 1.102 103 I CA 0.984 62.305 61.300 0.034 0.000 1.385 103 I CB -0.151 37.868 38.000 0.031 0.000 1.064 103 I HN -0.021 nan 8.210 nan 0.000 0.414 104 Y N 0.228 120.631 120.300 0.172 0.000 2.561 104 Y HA 0.011 4.562 4.550 0.002 0.000 0.291 104 Y C 2.081 178.273 175.900 0.486 0.000 1.141 104 Y CA 0.685 58.985 58.100 0.334 0.000 1.303 104 Y CB -0.040 38.599 38.460 0.298 0.000 1.015 104 Y HN 0.110 nan 8.280 nan 0.000 0.547 105 L N -1.698 119.798 121.223 0.454 0.000 2.446 105 L HA 0.146 4.487 4.340 0.002 0.000 0.219 105 L C 1.845 178.821 176.870 0.177 0.000 1.116 105 L CA 0.858 55.906 54.840 0.346 0.000 0.844 105 L CB -0.266 41.954 42.059 0.269 0.000 0.970 105 L HN 0.364 nan 8.230 nan 0.000 0.457 106 G N -0.087 108.785 108.800 0.120 0.000 2.157 106 G HA2 -0.339 3.622 3.960 0.002 0.000 0.248 106 G HA3 -0.339 3.622 3.960 0.002 0.000 0.248 106 G C 0.936 175.844 174.900 0.013 0.000 0.979 106 G CA 0.708 45.831 45.100 0.037 0.000 0.650 106 G HN 0.363 nan 8.290 nan 0.000 0.529 107 T N -2.593 111.979 114.554 0.030 0.000 3.043 107 T HA 0.422 4.773 4.350 0.002 0.000 0.263 107 T C 0.862 175.556 174.700 -0.009 0.000 1.094 107 T CA 0.918 63.025 62.100 0.013 0.000 1.127 107 T CB 0.663 69.547 68.868 0.027 0.000 0.905 107 T HN 0.692 nan 8.240 nan 0.000 0.490 108 V N 2.156 122.055 119.914 -0.024 0.000 2.313 108 V HA 0.394 4.515 4.120 0.002 0.000 0.278 108 V C 0.357 176.377 176.094 -0.123 0.000 1.017 108 V CA -0.724 61.541 62.300 -0.058 0.000 0.823 108 V CB 1.337 33.132 31.823 -0.047 0.000 1.010 108 V HN 0.371 nan 8.190 nan 0.000 0.443 109 K N 3.010 123.335 120.400 -0.125 0.000 2.355 109 K HA 0.345 4.666 4.320 0.002 0.000 0.198 109 K C 0.172 176.639 176.600 -0.222 0.000 1.039 109 K CA 0.019 56.205 56.287 -0.168 0.000 1.075 109 K CB 0.685 33.124 32.500 -0.102 0.000 0.870 109 K HN 0.415 nan 8.250 nan 0.000 0.540 110 K N -0.355 119.926 120.400 -0.199 0.000 2.371 110 K HA 0.156 4.477 4.320 0.002 0.000 0.251 110 K C -0.387 176.124 176.600 -0.148 0.000 0.934 110 K CA -0.620 55.568 56.287 -0.166 0.000 0.798 110 K CB 1.419 33.893 32.500 -0.042 0.000 1.204 110 K HN 0.004 nan 8.250 nan 0.000 0.427 111 W N 1.471 122.783 121.300 0.020 0.000 2.392 111 W HA -0.153 4.508 4.660 0.001 0.000 0.279 111 W C 1.539 178.073 176.519 0.025 0.000 1.225 111 W CA 0.726 58.087 57.345 0.026 0.000 1.233 111 W CB 0.104 29.578 29.460 0.024 0.000 1.122 111 W HN 0.600 nan 8.180 nan 0.000 0.561 112 N N 0.147 118.979 118.700 0.220 0.000 2.327 112 N HA -0.051 4.690 4.740 0.002 0.000 0.231 112 N C -0.306 175.258 175.510 0.090 0.000 1.130 112 N CA 0.245 53.381 53.050 0.142 0.000 0.845 112 N CB -0.772 37.781 38.487 0.109 0.000 1.073 112 N HN 0.052 nan 8.380 nan 0.000 0.496 113 D N 1.190 121.636 120.400 0.077 0.000 2.423 113 D HA 0.056 4.697 4.640 0.002 0.000 0.238 113 D C -1.425 174.906 176.300 0.051 0.000 1.142 113 D CA -1.363 52.662 54.000 0.041 0.000 0.884 113 D CB 1.845 42.653 40.800 0.014 0.000 1.199 113 D HN -0.017 nan 8.370 nan 0.000 0.438 114 P HA -0.151 nan 4.420 nan 0.000 0.216 114 P C 0.855 178.179 177.300 0.041 0.000 1.150 114 P CA 1.875 64.996 63.100 0.036 0.000 0.843 114 P CB 0.103 31.818 31.700 0.026 0.000 0.787 115 A N -1.113 121.731 122.820 0.040 0.000 1.969 115 A HA -0.144 4.177 4.320 0.002 0.000 0.218 115 A C 2.157 179.779 177.584 0.064 0.000 1.169 115 A CA 1.310 53.374 52.037 0.044 0.000 0.635 115 A CB -1.433 17.589 19.000 0.038 0.000 0.810 115 A HN 0.139 nan 8.150 nan 0.000 0.445 116 I N -0.794 119.826 120.570 0.083 0.000 2.406 116 I HA -0.135 4.036 4.170 0.002 0.000 0.249 116 I C 2.248 178.427 176.117 0.104 0.000 1.122 116 I CA 0.633 62.006 61.300 0.121 0.000 1.431 116 I CB -0.258 37.853 38.000 0.185 0.000 1.087 116 I HN 0.115 nan 8.210 nan 0.000 0.424 117 V N 1.278 121.244 119.914 0.086 0.000 2.343 117 V HA -0.319 3.802 4.120 0.002 0.000 0.247 117 V C 2.551 178.678 176.094 0.055 0.000 1.051 117 V CA 1.971 64.312 62.300 0.069 0.000 1.036 117 V CB -0.679 31.178 31.823 0.057 0.000 0.654 117 V HN 0.409 nan 8.190 nan 0.000 0.451 118 K N -0.228 120.202 120.400 0.050 0.000 2.103 118 K HA -0.139 4.182 4.320 0.002 0.000 0.207 118 K C 1.972 178.598 176.600 0.043 0.000 1.048 118 K CA 1.477 57.788 56.287 0.040 0.000 0.930 118 K CB -0.172 32.349 32.500 0.035 0.000 0.716 118 K HN 0.401 nan 8.250 nan 0.000 0.444 119 L N 0.725 121.981 121.223 0.055 0.000 2.478 119 L HA -0.015 4.326 4.340 0.002 0.000 0.223 119 L C 0.220 177.124 176.870 0.058 0.000 1.140 119 L CA 0.352 55.226 54.840 0.057 0.000 0.842 119 L CB 0.071 42.173 42.059 0.072 0.000 0.953 119 L HN 0.149 nan 8.230 nan 0.000 0.452 120 N N 0.341 119.076 118.700 0.057 0.000 2.733 120 N HA 0.221 4.962 4.740 0.002 0.000 0.271 120 N C -2.579 172.954 175.510 0.039 0.000 1.720 120 N CA -0.864 52.216 53.050 0.050 0.000 0.803 120 N CB 1.123 39.645 38.487 0.058 0.000 1.208 120 N HN -0.039 nan 8.380 nan 0.000 0.498 121 P HA 0.090 nan 4.420 nan 0.000 0.267 121 P C 0.959 178.272 177.300 0.022 0.000 1.205 121 P CA 0.857 63.973 63.100 0.027 0.000 0.765 121 P CB 0.971 32.685 31.700 0.024 0.000 0.828 122 G N 1.693 110.505 108.800 0.019 0.000 2.205 122 G HA2 -0.211 3.750 3.960 0.002 0.000 0.261 122 G HA3 -0.211 3.750 3.960 0.002 0.000 0.261 122 G C -0.018 174.889 174.900 0.011 0.000 0.980 122 G CA 0.015 45.123 45.100 0.014 0.000 0.632 122 G HN 0.548 nan 8.290 nan 0.000 0.533 123 V N 1.397 121.320 119.914 0.015 0.000 2.465 123 V HA 0.362 4.483 4.120 0.002 0.000 0.279 123 V C 0.709 176.810 176.094 0.011 0.000 1.045 123 V CA -0.445 61.861 62.300 0.009 0.000 0.938 123 V CB 1.565 33.395 31.823 0.011 0.000 0.986 123 V HN 0.285 nan 8.190 nan 0.000 0.467 124 K N 5.899 126.300 120.400 0.001 0.000 2.262 124 K HA 0.409 4.730 4.320 0.002 0.000 0.288 124 K C -0.840 175.762 176.600 0.004 0.000 1.090 124 K CA -0.029 56.261 56.287 0.005 0.000 0.918 124 K CB 0.289 32.788 32.500 -0.002 0.000 1.139 124 K HN 0.514 nan 8.250 nan 0.000 0.462 125 L N 5.975 127.215 121.223 0.029 0.000 2.275 125 L HA 0.351 4.692 4.340 0.002 0.000 0.288 125 L C -1.597 175.314 176.870 0.068 0.000 1.046 125 L CA -2.129 52.742 54.840 0.052 0.000 0.805 125 L CB 0.724 42.846 42.059 0.105 0.000 1.193 125 L HN 0.430 nan 8.230 nan 0.000 0.426 126 P HA 0.014 nan 4.420 nan 0.000 0.274 126 P C -0.854 176.520 177.300 0.124 0.000 1.237 126 P CA -0.384 62.764 63.100 0.079 0.000 0.793 126 P CB 1.005 32.740 31.700 0.058 0.000 0.977 127 D N 1.130 121.585 120.400 0.090 0.000 2.713 127 D HA 0.066 4.707 4.640 0.002 0.000 0.229 127 D C -0.164 176.190 176.300 0.091 0.000 1.136 127 D CA -0.073 53.977 54.000 0.083 0.000 1.010 127 D CB -0.424 40.407 40.800 0.053 0.000 1.084 127 D HN 0.398 nan 8.370 nan 0.000 0.495 128 Q N 0.663 120.549 119.800 0.143 0.000 2.389 128 Q HA 0.371 4.712 4.340 0.002 0.000 0.277 128 Q C -0.830 175.242 176.000 0.120 0.000 1.082 128 Q CA -1.059 54.828 55.803 0.140 0.000 0.810 128 Q CB 1.159 30.003 28.738 0.176 0.000 1.374 128 Q HN -0.076 nan 8.270 nan 0.000 0.422 129 N N 1.915 120.640 118.700 0.042 0.000 2.453 129 N HA 0.200 4.941 4.740 0.002 0.000 0.253 129 N C -0.390 175.054 175.510 -0.109 0.000 1.252 129 N CA 0.289 53.306 53.050 -0.055 0.000 0.917 129 N CB 0.630 39.091 38.487 -0.044 0.000 1.117 129 N HN 0.537 nan 8.380 nan 0.000 0.442 130 I N 1.181 121.559 120.570 -0.321 0.000 2.342 130 I HA 0.174 4.345 4.170 0.002 0.000 0.291 130 I C 0.459 176.464 176.117 -0.187 0.000 1.010 130 I CA -0.567 60.468 61.300 -0.441 0.000 1.308 130 I CB 1.075 38.577 38.000 -0.829 0.000 1.400 130 I HN 0.389 nan 8.210 nan 0.000 0.488 131 A N 7.446 130.237 122.820 -0.048 0.000 2.366 131 A HA 0.516 4.837 4.320 0.002 0.000 0.322 131 A C -0.199 177.337 177.584 -0.080 0.000 1.397 131 A CA -0.457 51.546 52.037 -0.057 0.000 0.984 131 A CB 0.093 19.085 19.000 -0.013 0.000 1.149 131 A HN 0.491 nan 8.150 nan 0.000 0.540 132 V N 3.174 122.994 119.914 -0.158 0.000 2.555 132 V HA 0.258 4.379 4.120 0.002 0.000 0.286 132 V C 0.201 176.198 176.094 -0.162 0.000 1.044 132 V CA -0.022 62.140 62.300 -0.230 0.000 1.026 132 V CB 1.127 32.728 31.823 -0.370 0.000 0.981 132 V HN 0.552 nan 8.190 nan 0.000 0.480 133 V N 6.036 125.889 119.914 -0.101 0.000 2.588 133 V HA 0.767 4.888 4.120 0.002 0.000 0.304 133 V C -0.138 175.906 176.094 -0.083 0.000 1.042 133 V CA -0.810 61.439 62.300 -0.085 0.000 0.877 133 V CB 1.877 33.686 31.823 -0.024 0.000 0.996 133 V HN 1.099 nan 8.190 nan 0.000 0.425 134 R N 3.402 123.758 120.500 -0.240 0.000 2.885 134 R HA 0.729 5.070 4.340 0.002 0.000 0.260 134 R C -0.770 175.255 176.300 -0.458 0.000 1.107 134 R CA -1.057 54.764 56.100 -0.464 0.000 0.978 134 R CB 0.729 30.406 30.300 -1.039 0.000 1.227 134 R HN 0.356 nan 8.270 nan 0.000 0.473 135 R N -0.119 120.156 120.500 -0.374 0.000 2.357 135 R HA 0.428 4.769 4.340 0.002 0.000 0.296 135 R C 0.275 176.554 176.300 -0.035 0.000 1.052 135 R CA 0.195 56.218 56.100 -0.129 0.000 0.988 135 R CB 1.379 31.723 30.300 0.072 0.000 1.025 135 R HN 0.914 nan 8.270 nan 0.000 0.469 136 A N 2.629 125.452 122.820 0.004 0.000 2.030 136 A HA -0.036 4.285 4.320 0.002 0.000 0.215 136 A C 0.484 178.132 177.584 0.107 0.000 1.164 136 A CA 0.618 52.690 52.037 0.058 0.000 0.697 136 A CB -0.010 19.019 19.000 0.049 0.000 0.827 136 A HN 0.765 nan 8.150 nan 0.000 0.457 137 D N -0.310 120.145 120.400 0.093 0.000 2.340 137 D HA 0.386 5.027 4.640 0.002 0.000 0.251 137 D C 0.465 176.854 176.300 0.149 0.000 1.080 137 D CA -0.115 53.945 54.000 0.101 0.000 0.971 137 D CB 0.731 41.567 40.800 0.060 0.000 1.137 137 D HN 0.054 nan 8.370 nan 0.000 0.475 138 G N -0.410 108.469 108.800 0.132 0.000 2.248 138 G HA2 0.336 4.297 3.960 0.002 0.000 0.260 138 G HA3 0.336 4.297 3.960 0.002 0.000 0.260 138 G C -0.132 174.862 174.900 0.157 0.000 1.214 138 G CA -0.133 45.056 45.100 0.149 0.000 0.979 138 G HN 0.427 nan 8.290 nan 0.000 0.454 139 S N 1.278 117.108 115.700 0.217 0.000 2.538 139 S HA 0.614 5.085 4.470 0.002 0.000 0.288 139 S C 1.308 176.068 174.600 0.267 0.000 1.108 139 S CA 0.059 58.397 58.200 0.231 0.000 0.971 139 S CB 1.712 65.072 63.200 0.266 0.000 1.041 139 S HN 0.749 nan 8.310 nan 0.000 0.483 140 G N 2.216 111.148 108.800 0.221 0.000 2.421 140 G HA2 -0.048 3.913 3.960 0.002 0.000 0.217 140 G HA3 -0.048 3.913 3.960 0.002 0.000 0.217 140 G C 1.083 176.162 174.900 0.299 0.000 1.143 140 G CA 1.171 46.403 45.100 0.219 0.000 0.784 140 G HN 0.720 nan 8.290 nan 0.000 0.541 141 T N 1.063 115.817 114.554 0.333 0.000 2.821 141 T HA -0.075 4.276 4.350 0.002 0.000 0.267 141 T C 2.795 177.761 174.700 0.443 0.000 1.046 141 T CA 1.422 63.775 62.100 0.423 0.000 1.139 141 T CB -0.168 68.969 68.868 0.447 0.000 0.871 141 T HN 0.235 nan 8.240 nan 0.000 0.454 142 S N 0.980 116.978 115.700 0.497 0.000 2.368 142 S HA -0.023 4.448 4.470 0.002 0.000 0.224 142 S C 1.611 176.433 174.600 0.370 0.000 1.029 142 S CA 0.749 59.258 58.200 0.515 0.000 0.988 142 S CB -0.455 63.136 63.200 0.652 0.000 0.838 142 S HN 0.528 nan 8.310 nan 0.000 0.462 143 F N 2.539 122.618 119.950 0.215 0.000 2.095 143 F HA -0.152 4.376 4.527 0.001 0.000 0.298 143 F C 2.075 177.942 175.800 0.112 0.000 1.104 143 F CA 1.177 59.258 58.000 0.135 0.000 1.232 143 F CB -0.588 38.474 39.000 0.103 0.000 0.987 143 F HN -0.031 nan 8.300 nan 0.000 0.475 144 V N 0.011 119.999 119.914 0.123 0.000 2.307 144 V HA -0.285 3.836 4.120 0.002 0.000 0.245 144 V C 2.219 178.311 176.094 -0.005 0.000 1.045 144 V CA 2.057 64.367 62.300 0.016 0.000 1.024 144 V CB -1.062 30.862 31.823 0.168 0.000 0.651 144 V HN 0.437 nan 8.190 nan 0.000 0.449 145 F N 2.099 121.978 119.950 -0.118 0.000 2.095 145 F HA -0.244 4.284 4.527 0.002 0.000 0.298 145 F C 2.725 178.352 175.800 -0.288 0.000 1.104 145 F CA 2.307 60.153 58.000 -0.256 0.000 1.232 145 F CB -0.777 37.854 39.000 -0.615 0.000 0.987 145 F HN 0.322 nan 8.300 nan 0.000 0.475 146 T N -3.145 111.258 114.554 -0.252 0.000 2.904 146 T HA -0.101 4.250 4.350 0.002 0.000 0.267 146 T C 2.174 176.702 174.700 -0.286 0.000 1.059 146 T CA 1.312 63.235 62.100 -0.296 0.000 1.137 146 T CB -0.756 68.124 68.868 0.020 0.000 0.879 146 T HN 0.211 nan 8.240 nan 0.000 0.467 147 S N 0.681 116.176 115.700 -0.340 0.000 2.382 147 S HA -0.018 4.453 4.470 0.002 0.000 0.228 147 S C 1.565 176.007 174.600 -0.264 0.000 1.027 147 S CA 1.057 59.044 58.200 -0.355 0.000 0.991 147 S CB -0.580 62.291 63.200 -0.548 0.000 0.823 147 S HN 0.695 nan 8.310 nan 0.000 0.469 148 Y N 2.303 122.376 120.300 -0.379 0.000 2.163 148 Y HA 0.003 4.553 4.550 0.001 0.000 0.288 148 Y C 1.833 177.471 175.900 -0.437 0.000 1.136 148 Y CA 1.149 59.031 58.100 -0.363 0.000 1.147 148 Y CB -0.554 37.687 38.460 -0.364 0.000 0.987 148 Y HN 0.117 nan 8.280 nan 0.000 0.509 149 L N 0.016 120.740 121.223 -0.832 0.000 2.079 149 L HA -0.239 4.103 4.340 0.002 0.000 0.210 149 L C 2.712 179.216 176.870 -0.611 0.000 1.081 149 L CA 1.254 55.484 54.840 -1.017 0.000 0.752 149 L CB -1.026 40.059 42.059 -1.623 0.000 0.896 149 L HN 0.389 nan 8.230 nan 0.000 0.433 150 A N -0.231 122.393 122.820 -0.327 0.000 2.067 150 A HA -0.175 4.146 4.320 0.002 0.000 0.219 150 A C 2.281 179.761 177.584 -0.174 0.000 1.158 150 A CA 1.349 53.345 52.037 -0.068 0.000 0.661 150 A CB -0.227 18.763 19.000 -0.017 0.000 0.801 150 A HN 0.348 nan 8.150 nan 0.000 0.452 151 K N -0.523 119.696 120.400 -0.302 0.000 2.186 151 K HA 0.011 4.332 4.320 0.002 0.000 0.202 151 K C 1.477 177.895 176.600 -0.304 0.000 1.052 151 K CA 1.331 57.457 56.287 -0.269 0.000 0.965 151 K CB 0.078 32.420 32.500 -0.264 0.000 0.746 151 K HN 0.502 nan 8.250 nan 0.000 0.457 152 V N -2.073 117.564 119.914 -0.462 0.000 3.578 152 V HA 0.209 4.330 4.120 0.002 0.000 0.290 152 V C 0.081 176.019 176.094 -0.260 0.000 1.376 152 V CA -0.341 61.725 62.300 -0.391 0.000 1.083 152 V CB -0.044 31.430 31.823 -0.581 0.000 0.911 152 V HN 0.124 nan 8.190 nan 0.000 0.433 153 N N 0.632 119.203 118.700 -0.215 0.000 2.549 153 N HA 0.513 5.254 4.740 0.002 0.000 0.281 153 N C 0.804 176.305 175.510 -0.014 0.000 1.084 153 N CA 0.570 53.566 53.050 -0.089 0.000 0.862 153 N CB 2.243 40.693 38.487 -0.061 0.000 1.333 153 N HN 0.173 nan 8.380 nan 0.000 0.523 154 A N 2.941 125.746 122.820 -0.025 0.000 1.908 154 A HA -0.175 4.146 4.320 0.002 0.000 0.218 154 A C 1.775 179.360 177.584 0.001 0.000 1.181 154 A CA 1.720 53.745 52.037 -0.019 0.000 0.627 154 A CB -0.393 18.590 19.000 -0.028 0.000 0.818 154 A HN 0.823 nan 8.150 nan 0.000 0.445 155 E N -1.262 118.950 120.200 0.020 0.000 2.110 155 E HA -0.212 4.139 4.350 0.002 0.000 0.193 155 E C 1.872 178.486 176.600 0.023 0.000 0.988 155 E CA 1.157 57.566 56.400 0.016 0.000 0.804 155 E CB -0.260 29.459 29.700 0.032 0.000 0.745 155 E HN 0.824 nan 8.360 nan 0.000 0.458 156 W N 1.918 123.163 121.300 -0.093 0.000 2.381 156 W HA -0.141 4.520 4.660 0.001 0.000 0.301 156 W C 1.947 178.387 176.519 -0.131 0.000 1.205 156 W CA 1.387 58.665 57.345 -0.111 0.000 1.285 156 W CB -0.227 29.146 29.460 -0.145 0.000 1.133 156 W HN -0.002 nan 8.180 nan 0.000 0.521 157 K N 0.721 121.168 120.400 0.078 0.000 2.097 157 K HA -0.259 4.062 4.320 0.002 0.000 0.206 157 K C 2.112 178.642 176.600 -0.117 0.000 1.049 157 K CA 1.956 58.233 56.287 -0.016 0.000 0.933 157 K CB -0.378 32.116 32.500 -0.009 0.000 0.717 157 K HN 0.185 nan 8.250 nan 0.000 0.442 158 E N 0.474 120.608 120.200 -0.110 0.000 2.051 158 E HA -0.189 4.162 4.350 0.002 0.000 0.189 158 E C 1.991 178.491 176.600 -0.166 0.000 0.979 158 E CA 1.043 57.374 56.400 -0.115 0.000 0.803 158 E CB 0.109 29.760 29.700 -0.081 0.000 0.761 158 E HN 0.172 nan 8.360 nan 0.000 0.451 159 K N -0.210 120.057 120.400 -0.221 0.000 2.098 159 K HA -0.029 4.292 4.320 0.002 0.000 0.203 159 K C 1.801 178.163 176.600 -0.397 0.000 1.051 159 K CA 1.111 57.239 56.287 -0.264 0.000 0.957 159 K CB 0.445 32.802 32.500 -0.238 0.000 0.738 159 K HN 0.061 nan 8.250 nan 0.000 0.447 160 V N -0.223 119.294 119.914 -0.662 0.000 2.908 160 V HA 0.242 4.363 4.120 0.002 0.000 0.240 160 V C 1.141 176.878 176.094 -0.595 0.000 1.117 160 V CA 0.553 62.349 62.300 -0.839 0.000 1.133 160 V CB -0.008 30.786 31.823 -1.714 0.000 0.857 160 V HN 0.681 nan 8.190 nan 0.000 0.478 161 G N 0.352 108.840 108.800 -0.520 0.000 2.593 161 G HA2 0.184 4.145 3.960 0.002 0.000 0.237 161 G HA3 0.184 4.145 3.960 0.002 0.000 0.237 161 G C -0.191 174.677 174.900 -0.054 0.000 1.312 161 G CA 0.050 45.027 45.100 -0.204 0.000 0.896 161 G HN 1.472 nan 8.290 nan 0.000 0.574 162 A N -1.233 121.568 122.820 -0.033 0.000 2.469 162 A HA 1.246 5.567 4.320 0.002 0.000 0.299 162 A C 0.498 178.107 177.584 0.042 0.000 1.098 162 A CA 0.697 52.729 52.037 -0.009 0.000 0.737 162 A CB 1.626 20.561 19.000 -0.108 0.000 1.312 162 A HN 2.905 nan 8.150 nan 0.000 0.414 163 G N -1.133 107.745 108.800 0.129 0.000 2.321 163 G HA2 0.426 4.387 3.960 0.002 0.000 0.298 163 G HA3 0.426 4.387 3.960 0.002 0.000 0.298 163 G C 0.244 175.349 174.900 0.341 0.000 1.385 163 G CA 0.277 45.546 45.100 0.281 0.000 0.856 163 G HN 0.938 nan 8.290 nan 0.000 0.584 164 S N -0.660 115.229 115.700 0.317 0.000 2.481 164 S HA 0.223 4.694 4.470 0.002 0.000 0.231 164 S C 1.087 175.857 174.600 0.284 0.000 0.996 164 S CA 1.481 59.858 58.200 0.294 0.000 0.942 164 S CB -0.174 63.130 63.200 0.174 0.000 0.768 164 S HN 1.494 nan 8.310 nan 0.000 0.520 165 T N -0.551 114.135 114.554 0.221 0.000 2.993 165 T HA 0.688 5.039 4.350 0.002 0.000 0.312 165 T C -0.703 174.040 174.700 0.073 0.000 1.115 165 T CA -0.835 61.398 62.100 0.221 0.000 1.027 165 T CB 1.748 70.722 68.868 0.177 0.000 1.116 165 T HN 0.080 nan 8.240 nan 0.000 0.464 166 V N -0.321 119.554 119.914 -0.064 0.000 3.182 166 V HA 0.715 4.837 4.120 0.002 0.000 0.308 166 V C -1.149 174.736 176.094 -0.349 0.000 1.240 166 V CA -1.414 60.699 62.300 -0.312 0.000 1.063 166 V CB 2.167 33.644 31.823 -0.576 0.000 1.076 166 V HN 0.868 nan 8.190 nan 0.000 0.446 167 N N 1.629 120.147 118.700 -0.303 0.000 2.521 167 N HA 0.286 5.027 4.740 0.002 0.000 0.236 167 N C -1.066 174.331 175.510 -0.190 0.000 1.067 167 N CA 0.073 53.035 53.050 -0.146 0.000 0.939 167 N CB 0.448 38.870 38.487 -0.108 0.000 1.201 167 N HN 0.791 nan 8.380 nan 0.000 0.511 168 W N 2.667 124.013 121.300 0.077 0.000 2.308 168 W HA 0.196 4.857 4.660 0.002 0.000 0.324 168 W C -0.935 175.633 176.519 0.081 0.000 1.387 168 W CA -1.384 56.044 57.345 0.139 0.000 1.250 168 W CB 0.007 29.608 29.460 0.234 0.000 1.257 168 W HN 0.483 nan 8.180 nan 0.000 0.554 169 P HA -0.096 nan 4.420 nan 0.000 0.220 169 P C 0.354 177.763 177.300 0.182 0.000 1.148 169 P CA 1.443 64.635 63.100 0.154 0.000 0.803 169 P CB 0.392 32.169 31.700 0.130 0.000 0.782 170 T N -3.119 111.594 114.554 0.265 0.000 2.700 170 T HA 0.547 4.898 4.350 0.002 0.000 0.307 170 T C -1.343 173.436 174.700 0.131 0.000 1.580 170 T CA 0.085 62.276 62.100 0.151 0.000 0.992 170 T CB 0.965 69.876 68.868 0.072 0.000 1.577 170 T HN 0.219 nan 8.240 nan 0.000 0.496 171 G N 0.753 109.562 108.800 0.016 0.000 2.539 171 G HA2 0.298 4.259 3.960 0.002 0.000 0.686 171 G HA3 0.298 4.259 3.960 0.002 0.000 0.686 171 G C -1.643 173.202 174.900 -0.092 0.000 1.258 171 G CA -0.385 44.678 45.100 -0.061 0.000 0.846 171 G HN 1.157 nan 8.290 nan 0.000 0.647 172 L N 1.098 122.227 121.223 -0.158 0.000 2.350 172 L HA 0.779 5.120 4.340 0.002 0.000 0.275 172 L C 1.044 177.816 176.870 -0.164 0.000 1.099 172 L CA 0.584 55.299 54.840 -0.208 0.000 0.808 172 L CB 1.342 43.163 42.059 -0.397 0.000 1.149 172 L HN 1.372 nan 8.230 nan 0.000 0.442 173 G N 2.836 111.582 108.800 -0.090 0.000 2.322 173 G HA2 0.574 4.535 3.960 0.002 0.000 0.309 173 G HA3 0.574 4.535 3.960 0.002 0.000 0.309 173 G C -0.448 174.554 174.900 0.171 0.000 1.121 173 G CA -0.137 44.948 45.100 -0.026 0.000 0.886 173 G HN 0.967 nan 8.290 nan 0.000 0.447 174 G N 1.034 109.921 108.800 0.145 0.000 2.448 174 G HA2 0.535 4.496 3.960 0.002 0.000 0.324 174 G HA3 0.535 4.496 3.960 0.002 0.000 0.324 174 G C -0.537 174.341 174.900 -0.036 0.000 1.203 174 G CA -0.820 44.370 45.100 0.150 0.000 0.954 174 G HN 0.633 nan 8.290 nan 0.000 0.480 175 K N 1.575 121.923 120.400 -0.087 0.000 2.285 175 K HA 0.520 4.841 4.320 0.002 0.000 0.286 175 K C 0.719 177.246 176.600 -0.122 0.000 1.072 175 K CA 0.586 56.826 56.287 -0.079 0.000 0.913 175 K CB 0.118 32.581 32.500 -0.061 0.000 1.067 175 K HN 1.313 nan 8.250 nan 0.000 0.479 176 G N 3.399 112.137 108.800 -0.104 0.000 2.860 176 G HA2 -0.266 3.695 3.960 0.002 0.000 0.553 176 G HA3 -0.266 3.695 3.960 0.002 0.000 0.553 176 G C 0.310 175.055 174.900 -0.258 0.000 1.439 176 G CA -0.318 44.699 45.100 -0.140 0.000 0.879 176 G HN 0.768 nan 8.290 nan 0.000 0.545 177 N N 0.009 118.467 118.700 -0.403 0.000 2.223 177 N HA -0.103 4.638 4.740 0.002 0.000 0.185 177 N C 1.638 176.789 175.510 -0.599 0.000 1.016 177 N CA 1.567 54.197 53.050 -0.700 0.000 0.863 177 N CB -0.123 37.465 38.487 -1.498 0.000 0.983 177 N HN 0.580 nan 8.380 nan 0.000 0.429 178 D N 0.155 120.310 120.400 -0.407 0.000 2.117 178 D HA -0.064 4.577 4.640 0.002 0.000 0.198 178 D C 1.891 178.069 176.300 -0.203 0.000 0.982 178 D CA 0.862 54.768 54.000 -0.157 0.000 0.828 178 D CB -0.416 40.361 40.800 -0.039 0.000 0.967 178 D HN 0.292 nan 8.370 nan 0.000 0.464 179 G N 0.948 109.595 108.800 -0.256 0.000 2.418 179 G HA2 -0.193 3.768 3.960 0.002 0.000 0.217 179 G HA3 -0.193 3.768 3.960 0.002 0.000 0.217 179 G C 1.814 176.472 174.900 -0.402 0.000 1.158 179 G CA 0.204 45.081 45.100 -0.372 0.000 0.771 179 G HN 0.252 nan 8.290 nan 0.000 0.545 180 I N 1.199 121.614 120.570 -0.258 0.000 2.252 180 I HA -0.126 4.045 4.170 0.002 0.000 0.245 180 I C 3.288 179.347 176.117 -0.097 0.000 1.102 180 I CA 0.858 62.065 61.300 -0.155 0.000 1.385 180 I CB -0.247 37.592 38.000 -0.267 0.000 1.064 180 I HN 0.252 nan 8.210 nan 0.000 0.414 181 A N 0.914 123.660 122.820 -0.122 0.000 1.940 181 A HA -0.190 4.131 4.320 0.002 0.000 0.219 181 A C 2.536 180.097 177.584 -0.037 0.000 1.176 181 A CA 1.932 53.944 52.037 -0.043 0.000 0.631 181 A CB -0.713 18.289 19.000 0.003 0.000 0.814 181 A HN 0.444 nan 8.150 nan 0.000 0.446 182 A N -1.095 121.655 122.820 -0.116 0.000 1.898 182 A HA 0.052 4.373 4.320 0.002 0.000 0.216 182 A C 1.915 179.484 177.584 -0.026 0.000 1.181 182 A CA 1.525 53.486 52.037 -0.126 0.000 0.620 182 A CB -0.681 18.163 19.000 -0.259 0.000 0.819 182 A HN 0.419 nan 8.150 nan 0.000 0.442 183 F N 0.046 119.973 119.950 -0.039 0.000 2.102 183 F HA -0.118 4.410 4.527 0.002 0.000 0.298 183 F C 2.550 178.340 175.800 -0.018 0.000 1.105 183 F CA 0.934 58.914 58.000 -0.034 0.000 1.239 183 F CB -1.036 37.932 39.000 -0.054 0.000 0.991 183 F HN 0.019 nan 8.300 nan 0.000 0.474 184 V N -0.328 119.695 119.914 0.181 0.000 2.332 184 V HA -0.329 3.792 4.120 0.002 0.000 0.248 184 V C 2.405 178.549 176.094 0.084 0.000 1.055 184 V CA 2.091 64.459 62.300 0.114 0.000 1.038 184 V CB -0.770 31.104 31.823 0.086 0.000 0.651 184 V HN 0.347 nan 8.190 nan 0.000 0.450 185 Q N -0.382 119.458 119.800 0.067 0.000 2.170 185 Q HA -0.222 4.119 4.340 0.002 0.000 0.203 185 Q C 2.411 178.441 176.000 0.050 0.000 0.976 185 Q CA 1.748 57.577 55.803 0.043 0.000 0.858 185 Q CB -0.012 28.741 28.738 0.025 0.000 0.907 185 Q HN 0.595 nan 8.270 nan 0.000 0.433 186 R N -0.747 119.802 120.500 0.081 0.000 2.265 186 R HA 0.159 4.500 4.340 0.002 0.000 0.194 186 R C -0.245 176.099 176.300 0.074 0.000 0.931 186 R CA -0.017 56.132 56.100 0.081 0.000 1.032 186 R CB 0.448 30.816 30.300 0.112 0.000 0.980 186 R HN 0.116 nan 8.270 nan 0.000 0.497 187 L N 3.259 124.530 121.223 0.081 0.000 2.276 187 L HA 0.487 4.828 4.340 0.002 0.000 0.286 187 L C -2.330 174.575 176.870 0.059 0.000 1.024 187 L CA -2.460 52.412 54.840 0.053 0.000 0.826 187 L CB 1.770 43.845 42.059 0.027 0.000 1.211 187 L HN -0.096 nan 8.230 nan 0.000 0.422 188 P HA 0.075 nan 4.420 nan 0.000 0.268 188 P C 0.825 178.191 177.300 0.110 0.000 1.204 188 P CA 0.500 63.635 63.100 0.059 0.000 0.768 188 P CB 0.906 32.632 31.700 0.043 0.000 0.842 189 G N 1.694 110.587 108.800 0.155 0.000 2.148 189 G HA2 -0.233 3.728 3.960 0.002 0.000 0.254 189 G HA3 -0.233 3.728 3.960 0.002 0.000 0.254 189 G C 0.333 175.529 174.900 0.493 0.000 0.981 189 G CA 0.322 45.659 45.100 0.394 0.000 0.670 189 G HN 0.751 nan 8.290 nan 0.000 0.528 190 S N -0.699 115.167 115.700 0.277 0.000 2.632 190 S HA 0.792 5.263 4.470 0.002 0.000 0.271 190 S C 0.030 174.826 174.600 0.327 0.000 1.260 190 S CA -0.182 58.158 58.200 0.234 0.000 1.010 190 S CB 2.672 65.944 63.200 0.121 0.000 0.965 190 S HN 1.337 nan 8.310 nan 0.000 0.534 191 I N 0.276 121.006 120.570 0.267 0.000 2.656 191 I HA 0.720 4.891 4.170 0.002 0.000 0.292 191 I C -0.556 175.692 176.117 0.219 0.000 1.144 191 I CA -0.328 61.161 61.300 0.314 0.000 1.038 191 I CB 1.699 39.960 38.000 0.435 0.000 1.244 191 I HN 0.984 nan 8.210 nan 0.000 0.420 192 G N 5.547 114.472 108.800 0.208 0.000 2.746 192 G HA2 0.473 4.434 3.960 0.002 0.000 0.297 192 G HA3 0.473 4.434 3.960 0.002 0.000 0.297 192 G C -1.962 172.961 174.900 0.038 0.000 1.426 192 G CA -0.585 44.571 45.100 0.093 0.000 0.989 192 G HN 0.662 nan 8.290 nan 0.000 0.520 193 Y N 0.458 120.661 120.300 -0.162 0.000 2.313 193 Y HA 0.756 5.308 4.550 0.002 0.000 0.332 193 Y C 0.075 175.873 175.900 -0.170 0.000 1.071 193 Y CA -1.553 56.368 58.100 -0.298 0.000 1.169 193 Y CB 1.525 39.408 38.460 -0.961 0.000 1.192 193 Y HN 0.690 nan 8.280 nan 0.000 0.487 194 V N 0.034 119.956 119.914 0.014 0.000 3.147 194 V HA 0.463 4.584 4.120 0.002 0.000 0.306 194 V C -0.557 175.562 176.094 0.042 0.000 1.209 194 V CA -1.250 61.032 62.300 -0.031 0.000 1.023 194 V CB 1.918 33.706 31.823 -0.058 0.000 1.059 194 V HN 0.862 nan 8.190 nan 0.000 0.435 195 E N 1.278 121.476 120.200 -0.004 0.000 2.413 195 E HA 0.036 4.387 4.350 0.002 0.000 0.263 195 E C 0.422 176.976 176.600 -0.076 0.000 1.015 195 E CA 0.152 56.445 56.400 -0.179 0.000 0.916 195 E CB 0.675 30.104 29.700 -0.452 0.000 0.947 195 E HN 0.889 nan 8.360 nan 0.000 0.440 196 Y N 4.382 124.464 120.300 -0.363 0.000 2.096 196 Y HA -0.367 4.184 4.550 0.002 0.000 0.278 196 Y C 2.003 177.741 175.900 -0.269 0.000 1.192 196 Y CA 2.581 60.491 58.100 -0.316 0.000 1.143 196 Y CB -0.684 37.587 38.460 -0.315 0.000 0.963 196 Y HN 0.641 nan 8.280 nan 0.000 0.505 197 A N -0.942 121.606 122.820 -0.452 0.000 1.948 197 A HA -0.259 4.062 4.320 0.002 0.000 0.220 197 A C 2.053 179.368 177.584 -0.447 0.000 1.177 197 A CA 1.947 53.667 52.037 -0.527 0.000 0.636 197 A CB -1.454 17.244 19.000 -0.503 0.000 0.815 197 A HN 0.647 nan 8.150 nan 0.000 0.449 198 Y N -0.395 119.766 120.300 -0.232 0.000 2.293 198 Y HA -0.019 4.532 4.550 0.001 0.000 0.291 198 Y C 2.793 178.613 175.900 -0.134 0.000 1.137 198 Y CA 0.853 58.862 58.100 -0.152 0.000 1.202 198 Y CB -0.320 38.069 38.460 -0.117 0.000 0.990 198 Y HN 0.346 nan 8.280 nan 0.000 0.537 199 A N -0.123 122.685 122.820 -0.019 0.000 1.898 199 A HA -0.135 4.186 4.320 0.002 0.000 0.214 199 A C 2.166 179.705 177.584 -0.074 0.000 1.183 199 A CA 1.516 53.559 52.037 0.010 0.000 0.622 199 A CB -0.457 18.610 19.000 0.111 0.000 0.824 199 A HN 0.351 nan 8.150 nan 0.000 0.444 200 K N 0.089 120.320 120.400 -0.282 0.000 2.001 200 K HA -0.214 4.107 4.320 0.002 0.000 0.208 200 K C 2.364 178.854 176.600 -0.183 0.000 1.048 200 K CA 1.683 57.797 56.287 -0.287 0.000 0.932 200 K CB -0.241 31.926 32.500 -0.555 0.000 0.715 200 K HN 0.727 nan 8.250 nan 0.000 0.437 201 Q N -0.321 119.356 119.800 -0.204 0.000 2.364 201 Q HA -0.123 4.218 4.340 0.002 0.000 0.209 201 Q C 0.356 176.304 176.000 -0.088 0.000 0.977 201 Q CA 1.677 57.391 55.803 -0.148 0.000 0.885 201 Q CB -0.122 28.503 28.738 -0.188 0.000 0.941 201 Q HN 0.271 nan 8.270 nan 0.000 0.464 202 N N 0.453 119.115 118.700 -0.064 0.000 2.203 202 N HA 0.155 4.896 4.740 0.002 0.000 0.207 202 N C -1.030 174.468 175.510 -0.021 0.000 1.130 202 N CA 0.003 53.036 53.050 -0.028 0.000 0.861 202 N CB 0.562 39.050 38.487 0.001 0.000 1.005 202 N HN 0.308 nan 8.380 nan 0.000 0.507 203 N N 0.254 118.935 118.700 -0.032 0.000 2.735 203 N HA -0.176 4.565 4.740 0.002 0.000 0.248 203 N C -1.216 174.287 175.510 -0.011 0.000 1.083 203 N CA 0.159 53.194 53.050 -0.023 0.000 0.703 203 N CB -1.020 37.452 38.487 -0.026 0.000 1.005 203 N HN 0.294 nan 8.380 nan 0.000 0.550 204 L N 0.445 121.676 121.223 0.013 0.000 2.350 204 L HA 0.592 4.933 4.340 0.002 0.000 0.275 204 L C 0.909 177.797 176.870 0.030 0.000 1.099 204 L CA -0.725 54.132 54.840 0.029 0.000 0.808 204 L CB 1.046 43.142 42.059 0.061 0.000 1.149 204 L HN 0.148 nan 8.230 nan 0.000 0.442 205 A N 3.303 126.106 122.820 -0.029 0.000 2.409 205 A HA 0.469 4.790 4.320 0.002 0.000 0.262 205 A C -0.817 176.739 177.584 -0.047 0.000 1.113 205 A CA -0.172 51.784 52.037 -0.135 0.000 0.790 205 A CB -0.009 18.904 19.000 -0.145 0.000 1.046 205 A HN 0.588 nan 8.150 nan 0.000 0.496 206 Y N 0.251 120.591 120.300 0.068 0.000 2.621 206 Y HA 0.804 5.355 4.550 0.002 0.000 0.334 206 Y C 0.440 176.414 175.900 0.123 0.000 1.074 206 Y CA -0.755 57.416 58.100 0.118 0.000 1.149 206 Y CB 0.532 39.092 38.460 0.166 0.000 1.302 206 Y HN 0.672 nan 8.280 nan 0.000 0.501 207 T N -1.291 113.514 114.554 0.418 0.000 2.936 207 T HA 0.529 4.880 4.350 0.002 0.000 0.282 207 T C -0.551 174.434 174.700 0.475 0.000 1.003 207 T CA -1.067 61.229 62.100 0.328 0.000 1.005 207 T CB 1.462 70.495 68.868 0.274 0.000 1.097 207 T HN 0.694 nan 8.240 nan 0.000 0.532 208 K N 0.300 120.906 120.400 0.342 0.000 2.109 208 K HA 0.684 5.005 4.320 0.002 0.000 0.243 208 K C -0.632 176.122 176.600 0.257 0.000 1.006 208 K CA -0.796 55.716 56.287 0.374 0.000 0.917 208 K CB 0.926 33.568 32.500 0.237 0.000 1.081 208 K HN 0.498 nan 8.250 nan 0.000 0.468 209 L N 1.310 122.601 121.223 0.114 0.000 2.327 209 L HA 0.456 4.797 4.340 0.002 0.000 0.258 209 L C -0.763 176.043 176.870 -0.106 0.000 1.024 209 L CA -1.291 53.479 54.840 -0.117 0.000 0.825 209 L CB 1.644 43.372 42.059 -0.551 0.000 1.386 209 L HN 0.397 nan 8.230 nan 0.000 0.417 210 I N 1.219 121.736 120.570 -0.088 0.000 2.325 210 I HA 0.154 4.325 4.170 0.002 0.000 0.291 210 I C 0.754 176.816 176.117 -0.090 0.000 1.019 210 I CA 0.041 61.310 61.300 -0.051 0.000 1.302 210 I CB 1.163 39.157 38.000 -0.011 0.000 1.401 210 I HN 0.683 nan 8.210 nan 0.000 0.485 211 S N 5.373 121.027 115.700 -0.077 0.000 2.606 211 S HA 0.293 4.764 4.470 0.002 0.000 0.257 211 S C 1.387 175.964 174.600 -0.037 0.000 1.327 211 S CA 0.064 58.216 58.200 -0.079 0.000 0.984 211 S CB 0.857 64.035 63.200 -0.036 0.000 0.941 211 S HN 0.689 nan 8.310 nan 0.000 0.576 212 A N 0.207 123.011 122.820 -0.026 0.000 2.015 212 A HA -0.025 4.296 4.320 0.002 0.000 0.219 212 A C 1.502 179.079 177.584 -0.012 0.000 1.163 212 A CA 1.451 53.481 52.037 -0.012 0.000 0.646 212 A CB -0.897 18.098 19.000 -0.008 0.000 0.806 212 A HN 0.816 nan 8.150 nan 0.000 0.448 213 D N -1.082 119.313 120.400 -0.008 0.000 2.349 213 D HA 0.245 4.886 4.640 0.002 0.000 0.224 213 D C 1.341 177.639 176.300 -0.002 0.000 1.029 213 D CA 1.103 55.101 54.000 -0.003 0.000 0.879 213 D CB -0.058 40.745 40.800 0.004 0.000 0.906 213 D HN 0.578 nan 8.370 nan 0.000 0.528 214 G N 0.823 109.620 108.800 -0.006 0.000 2.137 214 G HA2 -0.297 3.664 3.960 0.002 0.000 0.237 214 G HA3 -0.297 3.664 3.960 0.002 0.000 0.237 214 G C 0.161 175.063 174.900 0.004 0.000 1.002 214 G CA -0.067 45.031 45.100 -0.003 0.000 0.702 214 G HN 0.326 nan 8.290 nan 0.000 0.515 215 K N 1.005 121.408 120.400 0.006 0.000 2.203 215 K HA 0.544 4.865 4.320 0.002 0.000 0.251 215 K C -2.493 174.119 176.600 0.020 0.000 0.944 215 K CA -2.175 54.121 56.287 0.016 0.000 0.829 215 K CB 2.627 35.140 32.500 0.022 0.000 1.125 215 K HN 0.026 nan 8.250 nan 0.000 0.430 216 P HA 0.013 nan 4.420 nan 0.000 0.271 216 P C -0.654 176.690 177.300 0.073 0.000 1.220 216 P CA -0.246 62.883 63.100 0.049 0.000 0.768 216 P CB 0.829 32.562 31.700 0.055 0.000 0.848 217 V N 0.127 120.105 119.914 0.107 0.000 3.078 217 V HA 0.712 4.833 4.120 0.002 0.000 0.311 217 V C -0.343 175.947 176.094 0.326 0.000 1.138 217 V CA -0.885 61.521 62.300 0.176 0.000 1.007 217 V CB 1.967 33.895 31.823 0.175 0.000 1.045 217 V HN 0.438 nan 8.190 nan 0.000 0.432 218 S N 2.829 118.679 115.700 0.249 0.000 2.578 218 S HA 0.708 5.179 4.470 0.002 0.000 0.301 218 S C -2.822 171.654 174.600 -0.206 0.000 1.091 218 S CA -1.136 57.154 58.200 0.149 0.000 1.032 218 S CB 1.956 65.192 63.200 0.060 0.000 1.064 218 S HN 0.902 nan 8.310 nan 0.000 0.508 219 P HA 0.253 nan 4.420 nan 0.000 0.287 219 P C -0.677 175.681 177.300 -1.570 0.000 1.294 219 P CA -0.106 61.957 63.100 -1.728 0.000 0.776 219 P CB 0.548 30.876 31.700 -2.287 0.000 0.889 220 T N -1.048 112.536 114.554 -1.616 0.000 2.792 220 T HA 0.185 4.536 4.350 0.002 0.000 0.303 220 T C 0.891 174.863 174.700 -1.214 0.000 1.310 220 T CA -0.618 60.832 62.100 -1.084 0.000 1.007 220 T CB 1.487 70.071 68.868 -0.473 0.000 1.335 220 T HN 0.252 nan 8.240 nan 0.000 0.504 221 E N 0.140 120.022 120.200 -0.531 0.000 2.160 221 E HA -0.244 4.107 4.350 0.002 0.000 0.195 221 E C 1.481 177.998 176.600 -0.137 0.000 0.991 221 E CA 1.908 58.182 56.400 -0.208 0.000 0.810 221 E CB -0.296 29.394 29.700 -0.017 0.000 0.742 221 E HN 0.846 nan 8.360 nan 0.000 0.466 222 H N 0.215 119.146 119.070 -0.231 0.000 2.363 222 H HA -0.005 4.552 4.556 0.002 0.000 0.301 222 H C 2.246 177.509 175.328 -0.108 0.000 1.074 222 H CA 2.421 58.397 56.048 -0.121 0.000 1.354 222 H CB -0.169 29.534 29.762 -0.098 0.000 1.397 222 H HN 0.171 nan 8.280 nan 0.000 0.516 223 S N -0.423 115.112 115.700 -0.275 0.000 2.423 223 S HA -0.104 4.367 4.470 0.002 0.000 0.231 223 S C 1.756 176.370 174.600 0.022 0.000 1.014 223 S CA 0.813 58.913 58.200 -0.166 0.000 0.965 223 S CB -0.530 62.618 63.200 -0.086 0.000 0.785 223 S HN 0.251 nan 8.310 nan 0.000 0.495 224 F N 2.145 122.059 119.950 -0.060 0.000 2.118 224 F HA 0.202 4.730 4.527 0.001 0.000 0.293 224 F C 3.097 178.908 175.800 0.019 0.000 1.102 224 F CA 0.088 58.088 58.000 0.001 0.000 1.247 224 F CB -1.496 37.473 39.000 -0.052 0.000 1.017 224 F HN 0.318 nan 8.300 nan 0.000 0.475 225 S N -0.315 115.480 115.700 0.159 0.000 2.383 225 S HA -0.183 4.288 4.470 0.002 0.000 0.229 225 S C 2.297 176.914 174.600 0.027 0.000 1.030 225 S CA 1.710 59.966 58.200 0.093 0.000 1.002 225 S CB -0.503 62.725 63.200 0.047 0.000 0.829 225 S HN 0.301 nan 8.310 nan 0.000 0.467 226 S N 1.205 116.841 115.700 -0.106 0.000 2.419 226 S HA 0.001 4.472 4.470 0.002 0.000 0.233 226 S C 2.097 176.704 174.600 0.012 0.000 1.016 226 S CA 0.930 59.062 58.200 -0.113 0.000 0.974 226 S CB -0.551 62.505 63.200 -0.240 0.000 0.786 226 S HN 0.707 nan 8.310 nan 0.000 0.492 227 A N 1.047 123.912 122.820 0.074 0.000 2.019 227 A HA 0.197 4.518 4.320 0.002 0.000 0.219 227 A C 2.086 179.725 177.584 0.093 0.000 1.164 227 A CA 1.448 53.540 52.037 0.092 0.000 0.644 227 A CB -0.572 18.512 19.000 0.140 0.000 0.805 227 A HN 0.511 nan 8.150 nan 0.000 0.449 228 A N -0.848 122.055 122.820 0.138 0.000 2.275 228 A HA 0.219 4.540 4.320 0.002 0.000 0.212 228 A C 1.065 178.748 177.584 0.165 0.000 1.201 228 A CA 0.125 52.279 52.037 0.195 0.000 0.843 228 A CB -0.302 18.913 19.000 0.358 0.000 0.873 228 A HN 0.427 nan 8.150 nan 0.000 0.492 229 K N 0.361 120.821 120.400 0.101 0.000 2.447 229 K HA 0.269 4.590 4.320 0.002 0.000 0.281 229 K C 1.138 177.779 176.600 0.069 0.000 1.031 229 K CA 0.903 57.239 56.287 0.081 0.000 1.019 229 K CB -0.189 32.339 32.500 0.047 0.000 0.918 229 K HN 0.690 nan 8.250 nan 0.000 0.476 230 G N 2.274 111.122 108.800 0.079 0.000 2.184 230 G HA2 -0.252 3.709 3.960 0.002 0.000 0.264 230 G HA3 -0.252 3.709 3.960 0.002 0.000 0.264 230 G C 0.064 174.989 174.900 0.042 0.000 0.975 230 G CA 0.175 45.308 45.100 0.056 0.000 0.642 230 G HN 0.532 nan 8.290 nan 0.000 0.536 231 V N 1.229 121.175 119.914 0.054 0.000 2.637 231 V HA 0.420 4.541 4.120 0.002 0.000 0.296 231 V C 0.427 176.504 176.094 -0.028 0.000 1.046 231 V CA 0.221 62.483 62.300 -0.063 0.000 1.066 231 V CB 1.684 33.385 31.823 -0.203 0.000 0.968 231 V HN 0.385 nan 8.190 nan 0.000 0.483 232 D N 3.412 123.744 120.400 -0.114 0.000 2.329 232 D HA 0.259 4.900 4.640 0.002 0.000 0.232 232 D C -0.068 176.187 176.300 -0.075 0.000 1.088 232 D CA -0.388 53.605 54.000 -0.011 0.000 0.835 232 D CB 0.859 41.648 40.800 -0.017 0.000 1.078 232 D HN 0.480 nan 8.370 nan 0.000 0.495 233 W N 2.079 123.394 121.300 0.024 0.000 3.220 233 W HA 0.092 4.751 4.660 -0.002 0.000 0.328 233 W C 2.323 178.803 176.519 -0.064 0.000 1.205 233 W CA 0.111 57.476 57.345 0.034 0.000 1.773 233 W CB -0.339 29.200 29.460 0.132 0.000 1.086 233 W HN 0.482 nan 8.180 nan 0.000 0.622 234 S N 0.543 116.323 115.700 0.133 0.000 2.419 234 S HA -0.203 4.268 4.470 0.002 0.000 0.235 234 S C 1.531 176.089 174.600 -0.070 0.000 1.019 234 S CA 1.313 59.523 58.200 0.018 0.000 0.982 234 S CB -0.233 62.981 63.200 0.023 0.000 0.789 234 S HN 0.362 nan 8.310 nan 0.000 0.490 235 K N 0.204 120.564 120.400 -0.068 0.000 2.308 235 K HA 0.288 4.609 4.320 0.002 0.000 0.197 235 K C 0.370 176.889 176.600 -0.136 0.000 1.049 235 K CA 0.475 56.707 56.287 -0.092 0.000 0.991 235 K CB 0.448 32.912 32.500 -0.060 0.000 0.836 235 K HN 0.303 nan 8.250 nan 0.000 0.500 236 S N -0.611 115.005 115.700 -0.141 0.000 2.563 236 S HA 0.248 4.720 4.470 0.002 0.000 0.279 236 S C -0.446 174.161 174.600 0.011 0.000 1.155 236 S CA -0.722 57.399 58.200 -0.130 0.000 0.928 236 S CB 0.334 63.498 63.200 -0.060 0.000 1.107 236 S HN 0.053 nan 8.310 nan 0.000 0.462 237 F N 2.687 122.760 119.950 0.206 0.000 2.502 237 F HA 0.263 4.792 4.527 0.004 0.000 0.298 237 F C 2.083 178.165 175.800 0.470 0.000 1.111 237 F CA 0.774 59.027 58.000 0.422 0.000 1.445 237 F CB -0.325 38.892 39.000 0.362 0.000 1.081 237 F HN 0.722 nan 8.300 nan 0.000 0.558 238 A N 1.025 124.051 122.820 0.344 0.000 3.051 238 A HA 0.143 4.464 4.320 0.002 0.000 0.257 238 A C 0.355 178.024 177.584 0.142 0.000 1.785 238 A CA -0.237 51.930 52.037 0.216 0.000 1.420 238 A CB -0.927 18.058 19.000 -0.025 0.000 1.063 238 A HN 0.017 nan 8.150 nan 0.000 0.630 239 Q N 0.931 120.788 119.800 0.096 0.000 2.267 239 Q HA 0.180 4.521 4.340 0.002 0.000 0.255 239 Q C -0.755 175.214 176.000 -0.053 0.000 0.923 239 Q CA -0.189 55.500 55.803 -0.190 0.000 0.925 239 Q CB 1.568 29.813 28.738 -0.821 0.000 1.195 239 Q HN 0.639 nan 8.270 nan 0.000 0.417 240 D N 2.444 122.814 120.400 -0.050 0.000 2.295 240 D HA 0.165 4.806 4.640 0.002 0.000 0.248 240 D C -0.112 176.172 176.300 -0.028 0.000 1.154 240 D CA -0.158 53.846 54.000 0.007 0.000 0.857 240 D CB 0.585 41.386 40.800 0.003 0.000 1.117 240 D HN 0.433 nan 8.370 nan 0.000 0.468 241 L N 3.168 124.402 121.223 0.018 0.000 2.965 241 L HA 0.184 4.525 4.340 0.002 0.000 0.254 241 L C 0.660 177.551 176.870 0.035 0.000 1.220 241 L CA -0.324 54.532 54.840 0.028 0.000 1.023 241 L CB 0.107 42.214 42.059 0.080 0.000 1.355 241 L HN 0.419 nan 8.230 nan 0.000 0.545 242 T N -3.505 111.063 114.554 0.023 0.000 2.889 242 T HA 0.220 4.571 4.350 0.002 0.000 0.291 242 T C 0.721 175.452 174.700 0.052 0.000 0.995 242 T CA -0.456 61.665 62.100 0.036 0.000 1.092 242 T CB 1.235 70.140 68.868 0.062 0.000 0.954 242 T HN 0.192 nan 8.240 nan 0.000 0.506 243 N N 1.921 120.663 118.700 0.070 0.000 2.705 243 N HA -0.167 4.574 4.740 0.002 0.000 0.255 243 N C -0.563 174.956 175.510 0.016 0.000 1.008 243 N CA 0.509 53.605 53.050 0.076 0.000 0.742 243 N CB -0.667 37.899 38.487 0.133 0.000 0.906 243 N HN 0.668 nan 8.380 nan 0.000 0.541 244 Q N 0.583 120.385 119.800 0.003 0.000 2.259 244 Q HA 0.238 4.580 4.340 0.002 0.000 0.249 244 Q C 0.422 176.422 176.000 -0.001 0.000 0.914 244 Q CA -0.080 55.723 55.803 0.000 0.000 0.904 244 Q CB 0.935 29.679 28.738 0.009 0.000 1.213 244 Q HN 0.301 nan 8.270 nan 0.000 0.428 245 K N 0.369 120.767 120.400 -0.003 0.000 2.202 245 K HA 0.592 4.913 4.320 0.002 0.000 0.264 245 K C 0.249 176.853 176.600 0.005 0.000 1.010 245 K CA 0.009 56.295 56.287 -0.001 0.000 0.940 245 K CB 0.673 33.171 32.500 -0.004 0.000 0.983 245 K HN 0.851 nan 8.250 nan 0.000 0.475 246 G N 1.407 110.213 108.800 0.009 0.000 2.334 246 G HA2 -0.096 3.866 3.960 0.002 0.000 0.566 246 G HA3 -0.096 3.866 3.960 0.002 0.000 0.566 246 G C -1.634 173.280 174.900 0.022 0.000 1.413 246 G CA -1.062 44.047 45.100 0.016 0.000 0.993 246 G HN 0.532 nan 8.290 nan 0.000 0.642 247 D N 0.642 121.062 120.400 0.032 0.000 2.414 247 D HA 0.359 5.000 4.640 0.002 0.000 0.242 247 D C 0.922 177.256 176.300 0.056 0.000 1.129 247 D CA 1.058 55.086 54.000 0.047 0.000 0.885 247 D CB 1.055 41.891 40.800 0.061 0.000 1.198 247 D HN 0.667 nan 8.370 nan 0.000 0.437 248 D N 1.010 121.451 120.400 0.068 0.000 2.701 248 D HA -0.199 4.442 4.640 0.002 0.000 0.235 248 D C -1.061 175.271 176.300 0.054 0.000 1.155 248 D CA 0.364 54.415 54.000 0.085 0.000 0.649 248 D CB -0.734 40.162 40.800 0.160 0.000 1.050 248 D HN 0.035 nan 8.370 nan 0.000 0.425 249 V N 2.212 122.156 119.914 0.049 0.000 2.364 249 V HA 0.147 4.268 4.120 0.002 0.000 0.272 249 V C 0.594 176.748 176.094 0.100 0.000 1.036 249 V CA -0.910 61.426 62.300 0.059 0.000 0.880 249 V CB 1.348 33.188 31.823 0.029 0.000 0.991 249 V HN 0.277 nan 8.190 nan 0.000 0.460 250 W N 9.063 130.362 121.300 -0.002 0.000 2.381 250 W HA 0.162 4.822 4.660 0.001 0.000 0.321 250 W C -1.485 175.026 176.519 -0.013 0.000 1.407 250 W CA -1.849 55.508 57.345 0.019 0.000 1.274 250 W CB 1.698 31.255 29.460 0.161 0.000 1.310 250 W HN 0.527 nan 8.180 nan 0.000 0.551 251 P HA -0.165 nan 4.420 nan 0.000 0.220 251 P C 0.533 177.428 177.300 -0.676 0.000 1.148 251 P CA 1.518 64.265 63.100 -0.588 0.000 0.803 251 P CB 0.389 31.709 31.700 -0.633 0.000 0.782 252 I N 0.252 120.343 120.570 -0.799 0.000 2.578 252 I HA 0.210 4.381 4.170 0.002 0.000 0.284 252 I C -0.054 176.145 176.117 0.136 0.000 1.156 252 I CA -0.225 60.861 61.300 -0.356 0.000 1.165 252 I CB 0.288 38.105 38.000 -0.306 0.000 1.567 252 I HN -0.232 nan 8.210 nan 0.000 0.546 253 T N 1.603 116.236 114.554 0.132 0.000 2.940 253 T HA 0.630 4.981 4.350 0.002 0.000 0.288 253 T C -0.280 174.499 174.700 0.132 0.000 1.033 253 T CA -0.643 61.563 62.100 0.177 0.000 1.033 253 T CB 2.357 71.367 68.868 0.236 0.000 1.079 253 T HN 0.419 nan 8.240 nan 0.000 0.496 254 S N 0.237 116.023 115.700 0.144 0.000 2.578 254 S HA 0.582 5.053 4.470 0.002 0.000 0.272 254 S C -0.612 174.026 174.600 0.064 0.000 1.145 254 S CA -0.651 57.607 58.200 0.096 0.000 0.835 254 S CB 1.782 64.999 63.200 0.028 0.000 1.104 254 S HN 0.769 nan 8.310 nan 0.000 0.458 255 T N 0.783 115.340 114.554 0.006 0.000 2.880 255 T HA 0.766 5.117 4.350 0.002 0.000 0.279 255 T C -0.358 174.097 174.700 -0.409 0.000 0.990 255 T CA 0.054 62.092 62.100 -0.105 0.000 0.938 255 T CB 1.455 70.291 68.868 -0.052 0.000 1.206 255 T HN 0.825 nan 8.240 nan 0.000 0.573 256 T N 0.499 114.716 114.554 -0.561 0.000 2.894 256 T HA 0.671 5.022 4.350 0.002 0.000 0.309 256 T C -1.839 172.435 174.700 -0.710 0.000 1.208 256 T CA -0.624 61.140 62.100 -0.559 0.000 1.016 256 T CB 0.499 69.181 68.868 -0.311 0.000 1.192 256 T HN 0.389 nan 8.240 nan 0.000 0.491 257 F N 2.873 122.746 119.950 -0.128 0.000 2.556 257 F HA 0.734 5.261 4.527 0.000 0.000 0.327 257 F C 0.101 175.713 175.800 -0.313 0.000 1.059 257 F CA -1.305 56.547 58.000 -0.246 0.000 0.953 257 F CB 1.164 40.036 39.000 -0.213 0.000 1.227 257 F HN 0.260 nan 8.300 nan 0.000 0.478 258 I N 3.061 123.339 120.570 -0.486 0.000 2.441 258 I HA 0.412 4.583 4.170 0.002 0.000 0.295 258 I C -0.633 175.254 176.117 -0.383 0.000 0.994 258 I CA -0.743 60.195 61.300 -0.603 0.000 1.144 258 I CB 1.572 38.693 38.000 -1.465 0.000 1.314 258 I HN 0.430 nan 8.210 nan 0.000 0.445 259 L N 6.717 127.903 121.223 -0.061 0.000 2.341 259 L HA 0.737 5.078 4.340 0.002 0.000 0.278 259 L C -0.280 176.663 176.870 0.122 0.000 1.005 259 L CA -0.840 54.013 54.840 0.021 0.000 0.818 259 L CB 1.899 43.954 42.059 -0.007 0.000 1.259 259 L HN 0.419 nan 8.230 nan 0.000 0.418 260 V N -1.760 118.259 119.914 0.174 0.000 3.078 260 V HA 0.534 4.655 4.120 0.002 0.000 0.311 260 V C -0.500 175.653 176.094 0.099 0.000 1.138 260 V CA -0.921 61.487 62.300 0.179 0.000 1.007 260 V CB 1.935 33.938 31.823 0.300 0.000 1.045 260 V HN 0.581 nan 8.190 nan 0.000 0.432 261 H N 1.522 120.707 119.070 0.191 0.000 2.652 261 H HA 0.351 4.908 4.556 0.001 0.000 0.349 261 H C 0.611 176.028 175.328 0.148 0.000 1.099 261 H CA 0.152 56.293 56.048 0.154 0.000 1.417 261 H CB 1.896 31.726 29.762 0.113 0.000 1.457 261 H HN 0.726 nan 8.280 nan 0.000 0.568 262 K N 1.506 122.063 120.400 0.262 0.000 2.148 262 K HA -0.102 4.219 4.320 0.002 0.000 0.204 262 K C 0.668 177.348 176.600 0.133 0.000 1.050 262 K CA 0.960 57.352 56.287 0.176 0.000 0.942 262 K CB 0.368 32.965 32.500 0.162 0.000 0.724 262 K HN 0.563 nan 8.250 nan 0.000 0.446 263 E N 1.637 121.926 120.200 0.149 0.000 2.114 263 E HA 0.042 4.393 4.350 0.002 0.000 0.266 263 E C -0.898 175.758 176.600 0.094 0.000 0.896 263 E CA -0.425 56.030 56.400 0.093 0.000 0.750 263 E CB 0.822 30.559 29.700 0.062 0.000 1.121 263 E HN -0.032 nan 8.360 nan 0.000 0.413 264 Q N 3.999 123.847 119.800 0.081 0.000 2.377 264 Q HA 0.121 4.462 4.340 0.002 0.000 0.249 264 Q C 0.325 176.350 176.000 0.041 0.000 1.005 264 Q CA -0.083 55.767 55.803 0.078 0.000 0.912 264 Q CB 1.439 30.226 28.738 0.081 0.000 1.223 264 Q HN 0.556 nan 8.270 nan 0.000 0.459 265 K N 1.548 121.959 120.400 0.017 0.000 2.103 265 K HA -0.151 4.170 4.320 0.002 0.000 0.207 265 K C 0.736 177.347 176.600 0.018 0.000 1.048 265 K CA 1.000 57.289 56.287 0.004 0.000 0.930 265 K CB 0.148 32.636 32.500 -0.020 0.000 0.716 265 K HN 0.425 nan 8.250 nan 0.000 0.444 266 N N -0.136 118.584 118.700 0.033 0.000 2.707 266 N HA 0.210 4.951 4.740 0.002 0.000 0.235 266 N C 0.397 175.933 175.510 0.044 0.000 1.028 266 N CA -0.316 52.755 53.050 0.036 0.000 0.906 266 N CB 1.024 39.536 38.487 0.042 0.000 1.131 266 N HN 0.062 nan 8.380 nan 0.000 0.509 267 A N 3.281 126.123 122.820 0.035 0.000 1.892 267 A HA -0.207 4.114 4.320 0.002 0.000 0.218 267 A C 2.235 179.841 177.584 0.037 0.000 1.188 267 A CA 2.083 54.141 52.037 0.036 0.000 0.631 267 A CB -0.936 18.080 19.000 0.027 0.000 0.822 267 A HN 0.730 nan 8.150 nan 0.000 0.447 268 A N 0.078 122.917 122.820 0.032 0.000 1.865 268 A HA -0.259 4.062 4.320 0.002 0.000 0.217 268 A C 1.935 179.545 177.584 0.044 0.000 1.191 268 A CA 2.215 54.271 52.037 0.032 0.000 0.623 268 A CB -0.856 18.158 19.000 0.024 0.000 0.826 268 A HN 0.567 nan 8.150 nan 0.000 0.444 269 N N 0.050 118.781 118.700 0.052 0.000 2.069 269 N HA -0.101 4.640 4.740 0.002 0.000 0.191 269 N C 1.797 177.358 175.510 0.085 0.000 1.031 269 N CA 1.642 54.735 53.050 0.072 0.000 0.852 269 N CB -0.784 37.751 38.487 0.081 0.000 1.018 269 N HN 0.475 nan 8.380 nan 0.000 0.423 270 G N -0.537 108.311 108.800 0.080 0.000 2.440 270 G HA2 -0.239 3.722 3.960 0.002 0.000 0.218 270 G HA3 -0.239 3.722 3.960 0.002 0.000 0.218 270 G C 1.558 176.479 174.900 0.035 0.000 1.154 270 G CA 1.522 46.666 45.100 0.072 0.000 0.767 270 G HN 0.291 nan 8.290 nan 0.000 0.552 271 T N 0.965 115.545 114.554 0.044 0.000 2.746 271 T HA -0.051 4.300 4.350 0.002 0.000 0.267 271 T C 2.221 176.958 174.700 0.061 0.000 1.039 271 T CA 1.335 63.468 62.100 0.055 0.000 1.142 271 T CB -0.097 68.799 68.868 0.047 0.000 0.866 271 T HN 0.217 nan 8.240 nan 0.000 0.444 272 E N 0.762 121.000 120.200 0.063 0.000 2.150 272 E HA -0.021 4.330 4.350 0.002 0.000 0.193 272 E C 2.452 179.093 176.600 0.067 0.000 0.985 272 E CA 0.450 56.900 56.400 0.083 0.000 0.814 272 E CB -0.485 29.262 29.700 0.078 0.000 0.752 272 E HN 0.317 nan 8.360 nan 0.000 0.466 273 V N 1.591 121.535 119.914 0.050 0.000 2.295 273 V HA -0.231 3.890 4.120 0.002 0.000 0.246 273 V C 2.478 178.558 176.094 -0.022 0.000 1.049 273 V CA 1.374 63.697 62.300 0.039 0.000 1.024 273 V CB -0.489 31.404 31.823 0.117 0.000 0.648 273 V HN 0.213 nan 8.190 nan 0.000 0.447 274 L N -0.673 120.445 121.223 -0.175 0.000 2.141 274 L HA -0.170 4.171 4.340 0.002 0.000 0.209 274 L C 2.528 179.237 176.870 -0.268 0.000 1.094 274 L CA 1.517 56.016 54.840 -0.568 0.000 0.763 274 L CB -0.649 40.836 42.059 -0.957 0.000 0.908 274 L HN 0.291 nan 8.230 nan 0.000 0.437 275 K N -0.445 119.962 120.400 0.013 0.000 2.097 275 K HA -0.183 4.138 4.320 0.002 0.000 0.205 275 K C 2.061 178.657 176.600 -0.005 0.000 1.050 275 K CA 1.281 57.657 56.287 0.147 0.000 0.938 275 K CB -0.187 32.441 32.500 0.214 0.000 0.718 275 K HN 0.101 nan 8.250 nan 0.000 0.442 276 F N 0.921 120.637 119.950 -0.389 0.000 2.075 276 F HA -0.161 4.368 4.527 0.002 0.000 0.297 276 F C 1.629 176.991 175.800 -0.730 0.000 1.113 276 F CA 1.380 58.819 58.000 -0.935 0.000 1.218 276 F CB -0.431 37.989 39.000 -0.967 0.000 0.984 276 F HN -0.132 nan 8.300 nan 0.000 0.472 277 F N 0.679 120.270 119.950 -0.598 0.000 2.293 277 F HA -0.077 4.451 4.527 0.002 0.000 0.300 277 F C 2.305 177.817 175.800 -0.481 0.000 1.086 277 F CA 1.514 59.121 58.000 -0.656 0.000 1.375 277 F CB -1.008 37.837 39.000 -0.259 0.000 1.045 277 F HN 0.059 nan 8.300 nan 0.000 0.516 278 D N -1.077 119.341 120.400 0.031 0.000 2.178 278 D HA -0.236 4.405 4.640 0.002 0.000 0.202 278 D C 2.064 178.386 176.300 0.037 0.000 0.974 278 D CA 0.913 55.079 54.000 0.277 0.000 0.841 278 D CB -0.329 40.749 40.800 0.464 0.000 0.953 278 D HN 0.346 nan 8.370 nan 0.000 0.478 279 W N 0.999 122.133 121.300 -0.276 0.000 2.358 279 W HA -0.006 4.656 4.660 0.002 0.000 0.303 279 W C 2.228 178.406 176.519 -0.568 0.000 1.208 279 W CA 2.120 59.305 57.345 -0.266 0.000 1.274 279 W CB -0.528 28.727 29.460 -0.343 0.000 1.138 279 W HN 0.010 nan 8.180 nan 0.000 0.515 280 G N -0.642 107.664 108.800 -0.823 0.000 2.440 280 G HA2 -0.344 3.617 3.960 0.002 0.000 0.218 280 G HA3 -0.344 3.617 3.960 0.002 0.000 0.218 280 G C 1.153 175.409 174.900 -1.074 0.000 1.154 280 G CA 1.295 45.347 45.100 -1.747 0.000 0.767 280 G HN 0.324 nan 8.290 nan 0.000 0.552 281 Y N 1.309 121.292 120.300 -0.529 0.000 2.200 281 Y HA -0.034 4.519 4.550 0.004 0.000 0.290 281 Y C 3.281 178.947 175.900 -0.391 0.000 1.137 281 Y CA 1.456 59.365 58.100 -0.318 0.000 1.163 281 Y CB -0.878 37.466 38.460 -0.193 0.000 0.988 281 Y HN 0.136 nan 8.280 nan 0.000 0.518 282 T N -1.821 112.538 114.554 -0.325 0.000 2.851 282 T HA -0.085 4.266 4.350 0.002 0.000 0.262 282 T C 0.893 175.069 174.700 -0.874 0.000 1.043 282 T CA 1.768 63.535 62.100 -0.555 0.000 1.140 282 T CB -0.240 68.275 68.868 -0.590 0.000 0.872 282 T HN 0.460 nan 8.240 nan 0.000 0.446 283 H N -0.950 117.618 119.070 -0.837 0.000 3.058 283 H HA 0.418 4.975 4.556 0.002 0.000 0.266 283 H C 1.972 176.686 175.328 -1.024 0.000 1.135 283 H CA -0.056 55.420 56.048 -0.953 0.000 1.174 283 H CB 0.527 29.534 29.762 -1.258 0.000 1.581 283 H HN 0.332 nan 8.280 nan 0.000 0.553 284 G N 0.267 108.476 108.800 -0.986 0.000 3.088 284 G HA2 0.160 4.121 3.960 0.002 0.000 0.217 284 G HA3 0.160 4.121 3.960 0.002 0.000 0.217 284 G C 1.624 176.576 174.900 0.086 0.000 1.159 284 G CA 0.510 45.254 45.100 -0.593 0.000 0.760 284 G HN 0.391 nan 8.290 nan 0.000 0.550 285 A N 1.383 124.191 122.820 -0.020 0.000 1.883 285 A HA -0.093 4.228 4.320 0.002 0.000 0.217 285 A C 2.145 179.816 177.584 0.145 0.000 1.186 285 A CA 2.087 54.186 52.037 0.104 0.000 0.624 285 A CB -0.383 18.629 19.000 0.021 0.000 0.822 285 A HN 0.365 nan 8.150 nan 0.000 0.444 286 K N -0.613 119.846 120.400 0.099 0.000 2.063 286 K HA -0.211 4.110 4.320 0.002 0.000 0.208 286 K C 2.238 178.935 176.600 0.163 0.000 1.048 286 K CA 1.785 58.139 56.287 0.111 0.000 0.928 286 K CB -0.200 32.350 32.500 0.082 0.000 0.713 286 K HN 0.660 nan 8.250 nan 0.000 0.442 287 Q N -0.559 119.382 119.800 0.235 0.000 2.172 287 Q HA -0.068 4.273 4.340 0.002 0.000 0.200 287 Q C 2.018 178.168 176.000 0.251 0.000 0.964 287 Q CA 1.112 57.080 55.803 0.275 0.000 0.855 287 Q CB 0.017 29.005 28.738 0.415 0.000 0.918 287 Q HN 0.388 nan 8.270 nan 0.000 0.444 288 A N 1.492 124.501 122.820 0.315 0.000 1.897 288 A HA -0.172 4.149 4.320 0.002 0.000 0.215 288 A C 1.756 179.487 177.584 0.245 0.000 1.181 288 A CA 1.315 53.484 52.037 0.220 0.000 0.620 288 A CB -0.347 18.824 19.000 0.286 0.000 0.821 288 A HN 0.260 nan 8.150 nan 0.000 0.443 289 N N -0.198 118.623 118.700 0.202 0.000 2.244 289 N HA -0.144 4.597 4.740 0.002 0.000 0.183 289 N C 1.635 177.216 175.510 0.119 0.000 1.016 289 N CA 1.498 54.640 53.050 0.155 0.000 0.866 289 N CB -0.337 38.221 38.487 0.119 0.000 0.980 289 N HN 0.610 nan 8.380 nan 0.000 0.430 290 E N 0.906 121.177 120.200 0.117 0.000 2.110 290 E HA -0.013 4.338 4.350 0.002 0.000 0.193 290 E C 1.309 177.945 176.600 0.061 0.000 0.988 290 E CA 0.767 57.216 56.400 0.081 0.000 0.804 290 E CB -0.148 29.604 29.700 0.087 0.000 0.745 290 E HN 0.332 nan 8.360 nan 0.000 0.458 291 L N 0.530 121.815 121.223 0.103 0.000 2.629 291 L HA 0.089 4.430 4.340 0.002 0.000 0.230 291 L C -0.186 176.672 176.870 -0.019 0.000 1.151 291 L CA 0.151 55.033 54.840 0.071 0.000 0.924 291 L CB -0.090 42.089 42.059 0.199 0.000 1.137 291 L HN 0.070 nan 8.230 nan 0.000 0.457 292 D N -1.157 119.267 120.400 0.040 0.000 2.907 292 D HA -0.226 4.415 4.640 0.002 0.000 0.226 292 D C -0.528 175.787 176.300 0.024 0.000 1.141 292 D CA 0.959 54.986 54.000 0.045 0.000 0.779 292 D CB -1.349 39.529 40.800 0.130 0.000 1.095 292 D HN 0.270 nan 8.370 nan 0.000 0.430 293 Y N 0.214 120.580 120.300 0.111 0.000 2.360 293 Y HA 0.568 5.119 4.550 0.002 0.000 0.337 293 Y C 0.848 176.831 175.900 0.138 0.000 1.039 293 Y CA -0.583 57.579 58.100 0.103 0.000 1.109 293 Y CB 1.540 39.991 38.460 -0.014 0.000 1.201 293 Y HN 0.058 nan 8.280 nan 0.000 0.458 294 A N 1.683 124.696 122.820 0.321 0.000 2.302 294 A HA 0.614 4.935 4.320 0.002 0.000 0.285 294 A C 0.173 177.882 177.584 0.209 0.000 1.105 294 A CA -0.379 51.798 52.037 0.235 0.000 0.816 294 A CB 0.126 19.262 19.000 0.226 0.000 1.067 294 A HN 0.738 nan 8.150 nan 0.000 0.489 295 T N -0.140 114.510 114.554 0.160 0.000 2.934 295 T HA 0.619 4.970 4.350 0.002 0.000 0.283 295 T C 0.060 174.795 174.700 0.059 0.000 1.005 295 T CA -0.696 61.486 62.100 0.138 0.000 1.041 295 T CB 0.464 69.407 68.868 0.125 0.000 1.042 295 T HN 0.440 nan 8.240 nan 0.000 0.505 296 L N 1.888 123.112 121.223 0.002 0.000 2.417 296 L HA 0.348 4.689 4.340 0.002 0.000 0.268 296 L C -1.939 174.823 176.870 -0.179 0.000 1.158 296 L CA -2.139 52.595 54.840 -0.176 0.000 0.819 296 L CB 0.360 42.238 42.059 -0.302 0.000 1.112 296 L HN 0.529 nan 8.230 nan 0.000 0.458 297 P HA -0.002 nan 4.420 nan 0.000 0.266 297 P C 0.084 177.265 177.300 -0.198 0.000 1.195 297 P CA -0.016 62.995 63.100 -0.149 0.000 0.768 297 P CB 0.860 32.491 31.700 -0.114 0.000 0.838 298 A N 3.004 125.737 122.820 -0.146 0.000 1.948 298 A HA -0.263 4.058 4.320 0.002 0.000 0.220 298 A C 2.120 179.594 177.584 -0.184 0.000 1.177 298 A CA 1.983 53.917 52.037 -0.171 0.000 0.636 298 A CB -1.136 17.794 19.000 -0.117 0.000 0.815 298 A HN 0.699 nan 8.150 nan 0.000 0.449 299 E N -0.267 119.852 120.200 -0.134 0.000 2.058 299 E HA -0.165 4.186 4.350 0.002 0.000 0.194 299 E C 1.780 178.297 176.600 -0.138 0.000 0.997 299 E CA 1.713 58.050 56.400 -0.104 0.000 0.801 299 E CB -0.150 29.522 29.700 -0.047 0.000 0.746 299 E HN 0.352 nan 8.360 nan 0.000 0.450 300 V N 0.324 120.114 119.914 -0.206 0.000 2.548 300 V HA -0.191 3.930 4.120 0.002 0.000 0.249 300 V C 2.367 178.252 176.094 -0.348 0.000 1.055 300 V CA 1.159 63.316 62.300 -0.238 0.000 1.065 300 V CB -0.062 31.468 31.823 -0.488 0.000 0.681 300 V HN 0.209 nan 8.190 nan 0.000 0.462 301 V N -0.042 119.579 119.914 -0.488 0.000 2.332 301 V HA -0.214 3.907 4.120 0.002 0.000 0.248 301 V C 2.612 178.363 176.094 -0.572 0.000 1.055 301 V CA 1.850 63.691 62.300 -0.766 0.000 1.038 301 V CB -0.580 30.786 31.823 -0.762 0.000 0.651 301 V HN 0.557 nan 8.190 nan 0.000 0.450 302 E N -0.289 119.704 120.200 -0.345 0.000 2.150 302 E HA -0.252 4.099 4.350 0.002 0.000 0.193 302 E C 2.163 178.639 176.600 -0.206 0.000 0.985 302 E CA 1.132 57.389 56.400 -0.238 0.000 0.814 302 E CB -0.224 29.390 29.700 -0.143 0.000 0.752 302 E HN 0.704 nan 8.360 nan 0.000 0.466 303 Q N 0.727 120.434 119.800 -0.155 0.000 2.079 303 Q HA -0.112 4.229 4.340 0.002 0.000 0.200 303 Q C 2.221 178.206 176.000 -0.025 0.000 0.974 303 Q CA 1.130 56.920 55.803 -0.022 0.000 0.840 303 Q CB 0.225 29.029 28.738 0.110 0.000 0.898 303 Q HN 0.082 nan 8.270 nan 0.000 0.430 304 V N 0.848 120.607 119.914 -0.257 0.000 2.295 304 V HA -0.266 3.855 4.120 0.002 0.000 0.246 304 V C 2.329 177.820 176.094 -1.004 0.000 1.049 304 V CA 2.030 63.978 62.300 -0.587 0.000 1.024 304 V CB -0.521 30.753 31.823 -0.915 0.000 0.648 304 V HN 0.344 nan 8.190 nan 0.000 0.447 305 R N 0.119 120.062 120.500 -0.930 0.000 2.091 305 R HA -0.140 4.201 4.340 0.002 0.000 0.238 305 R C 2.419 178.564 176.300 -0.260 0.000 1.136 305 R CA 1.526 57.201 56.100 -0.708 0.000 0.959 305 R CB -0.618 29.496 30.300 -0.310 0.000 0.856 305 R HN 0.541 nan 8.270 nan 0.000 0.437 306 A N 1.051 123.771 122.820 -0.167 0.000 1.933 306 A HA -0.096 4.225 4.320 0.002 0.000 0.218 306 A C 2.329 179.894 177.584 -0.031 0.000 1.175 306 A CA 1.639 53.651 52.037 -0.041 0.000 0.628 306 A CB -0.565 18.421 19.000 -0.024 0.000 0.814 306 A HN 0.405 nan 8.150 nan 0.000 0.444 307 A N -1.401 121.380 122.820 -0.065 0.000 1.969 307 A HA -0.091 4.230 4.320 0.002 0.000 0.218 307 A C 1.937 179.398 177.584 -0.205 0.000 1.169 307 A CA 1.272 53.291 52.037 -0.029 0.000 0.635 307 A CB -0.708 18.462 19.000 0.283 0.000 0.810 307 A HN 0.720 nan 8.150 nan 0.000 0.445 308 W N 0.627 121.709 121.300 -0.363 0.000 2.358 308 W HA -0.067 4.596 4.660 0.004 0.000 0.303 308 W C 2.020 178.406 176.519 -0.223 0.000 1.208 308 W CA 1.214 58.273 57.345 -0.477 0.000 1.274 308 W CB -0.770 28.302 29.460 -0.647 0.000 1.138 308 W HN 0.377 nan 8.180 nan 0.000 0.515 309 K N -0.666 119.834 120.400 0.167 0.000 2.209 309 K HA -0.134 4.187 4.320 0.002 0.000 0.204 309 K C 1.839 178.485 176.600 0.077 0.000 1.048 309 K CA 2.035 58.428 56.287 0.176 0.000 0.940 309 K CB -0.369 32.236 32.500 0.176 0.000 0.729 309 K HN 0.206 nan 8.250 nan 0.000 0.451 310 T N -2.788 111.779 114.554 0.022 0.000 2.969 310 T HA 0.092 4.443 4.350 0.002 0.000 0.250 310 T C 1.593 176.282 174.700 -0.018 0.000 1.021 310 T CA -0.262 61.844 62.100 0.010 0.000 1.003 310 T CB 0.385 69.263 68.868 0.017 0.000 1.040 310 T HN -0.093 nan 8.240 nan 0.000 0.492 311 Q N 0.516 120.258 119.800 -0.097 0.000 2.396 311 Q HA 0.342 4.683 4.340 0.002 0.000 0.209 311 Q C 0.169 176.107 176.000 -0.104 0.000 0.906 311 Q CA 0.314 56.041 55.803 -0.127 0.000 0.927 311 Q CB 0.725 29.279 28.738 -0.307 0.000 1.069 311 Q HN 0.491 nan 8.270 nan 0.000 0.523 312 I N 1.674 122.180 120.570 -0.106 0.000 2.339 312 I HA 0.369 4.540 4.170 0.002 0.000 0.290 312 I C -0.069 176.055 176.117 0.011 0.000 0.994 312 I CA -0.325 60.949 61.300 -0.043 0.000 1.191 312 I CB 1.141 39.088 38.000 -0.089 0.000 1.343 312 I HN -0.157 nan 8.210 nan 0.000 0.458 313 K N 3.417 123.837 120.400 0.032 0.000 2.509 313 K HA 0.427 4.748 4.320 0.002 0.000 0.266 313 K C -0.918 175.707 176.600 0.042 0.000 0.987 313 K CA -0.926 55.383 56.287 0.037 0.000 0.868 313 K CB 2.086 34.607 32.500 0.035 0.000 1.421 313 K HN 0.563 nan 8.250 nan 0.000 0.444 314 D N -0.702 119.720 120.400 0.036 0.000 2.440 314 D HA 0.006 4.647 4.640 0.002 0.000 0.269 314 D C 0.923 177.240 176.300 0.029 0.000 1.249 314 D CA -0.398 53.622 54.000 0.033 0.000 1.055 314 D CB 0.296 41.112 40.800 0.027 0.000 1.104 314 D HN 0.398 nan 8.370 nan 0.000 0.561 315 S N -1.318 114.395 115.700 0.023 0.000 2.442 315 S HA -0.166 4.305 4.470 0.002 0.000 0.236 315 S C 1.549 176.159 174.600 0.017 0.000 1.007 315 S CA 0.846 59.056 58.200 0.018 0.000 0.965 315 S CB -0.928 62.279 63.200 0.012 0.000 0.773 315 S HN 0.561 nan 8.310 nan 0.000 0.504 316 S N 0.008 115.718 115.700 0.017 0.000 2.634 316 S HA 0.523 4.994 4.470 0.002 0.000 0.221 316 S C 1.416 176.027 174.600 0.018 0.000 0.952 316 S CA 0.167 58.376 58.200 0.016 0.000 0.930 316 S CB -0.432 62.776 63.200 0.013 0.000 0.780 316 S HN 1.352 nan 8.310 nan 0.000 0.498 317 G N 1.147 109.960 108.800 0.022 0.000 2.162 317 G HA2 -0.270 3.691 3.960 0.002 0.000 0.260 317 G HA3 -0.270 3.691 3.960 0.002 0.000 0.260 317 G C -0.106 174.808 174.900 0.024 0.000 0.976 317 G CA 0.261 45.376 45.100 0.024 0.000 0.655 317 G HN 0.597 nan 8.290 nan 0.000 0.533 318 K N 0.816 121.229 120.400 0.023 0.000 2.143 318 K HA 0.467 4.788 4.320 0.002 0.000 0.272 318 K C -2.518 174.099 176.600 0.029 0.000 1.001 318 K CA -2.075 54.226 56.287 0.023 0.000 0.915 318 K CB 1.346 33.857 32.500 0.018 0.000 1.047 318 K HN -0.020 nan 8.250 nan 0.000 0.458 319 P HA -0.039 nan 4.420 nan 0.000 0.267 319 P C 0.230 177.559 177.300 0.049 0.000 1.200 319 P CA 0.182 63.310 63.100 0.048 0.000 0.772 319 P CB 0.334 32.067 31.700 0.054 0.000 0.855 320 I N -1.541 119.070 120.570 0.069 0.000 4.057 320 I HA 0.400 4.571 4.170 0.002 0.000 0.334 320 I C 0.042 176.225 176.117 0.109 0.000 1.308 320 I CA 0.233 61.572 61.300 0.066 0.000 1.125 320 I CB 0.066 38.099 38.000 0.054 0.000 1.034 320 I HN 0.075 nan 8.210 nan 0.000 0.401 321 F N 0.000 119.939 119.950 -0.019 0.000 2.286 321 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 321 F CA 0.000 58.000 58.000 -0.001 0.000 1.383 321 F CB 0.000 39.002 39.000 0.004 0.000 1.145 321 F HN 0.000 nan 8.300 nan 0.000 0.574