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 1bez_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNAIRTPDQ RFSNLDQYPF SPNYLDDLPG YPGLRAHYLD EGNSDAEDVF DATA SEQUENCE LCLHGEPTWS YLYRKMIPVF AESGARVIAP DFFGFGKSDK PVDEEDYTFE DATA SEQUENCE FHRNFLLALI ERLDLRNITL VVQDWGGFLG LTLPMADPSR FKRLIIMNAC DATA SEQUENCE LMTDPVTQPA FSAFVTQPAD GFTAYKYDLV TPSDLRLDQF MKRWAPTLTE DATA SEQUENCE AEASAYAAPF PDTSYQAGVR KFPKMVAQRD QACIDISTEA ISFWQNDWNG DATA SEQUENCE QTFMAIGMKD KLLGPDVMYP MKALINGCPE PLEIADAGHF VQEFGEQVAR DATA SEQUENCE EALKHFAETE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.252 176.300 -0.080 0.000 1.140 1 M CA 0.000 55.259 55.300 -0.068 0.000 0.988 1 M CB 0.000 32.566 32.600 -0.056 0.000 1.302 2 V N 1.901 121.752 119.914 -0.105 0.000 4.923 2 V HA -0.263 3.857 4.120 -0.000 0.000 0.378 2 V C 0.021 176.044 176.094 -0.118 0.000 0.678 2 V CA 1.311 63.531 62.300 -0.134 0.000 1.503 2 V CB -1.363 30.382 31.823 -0.130 0.000 1.812 2 V HN 1.006 nan 8.190 nan 0.000 0.469 3 N N 2.599 121.228 118.700 -0.119 0.000 2.408 3 N HA 0.607 5.346 4.740 -0.000 0.000 0.257 3 N C -0.044 175.398 175.510 -0.115 0.000 1.064 3 N CA 0.319 53.308 53.050 -0.101 0.000 0.952 3 N CB 0.973 39.405 38.487 -0.091 0.000 1.093 3 N HN 0.985 nan 8.380 nan 0.000 0.490 4 A N 3.718 126.478 122.820 -0.101 0.000 2.527 4 A HA 0.702 5.022 4.320 -0.000 0.000 0.293 4 A C -0.711 176.820 177.584 -0.089 0.000 1.117 4 A CA -0.809 51.171 52.037 -0.095 0.000 0.723 4 A CB 1.073 20.021 19.000 -0.087 0.000 1.313 4 A HN 0.711 nan 8.150 nan 0.000 0.411 5 I N -1.926 118.583 120.570 -0.101 0.000 2.892 5 I HA 0.815 4.985 4.170 -0.000 0.000 0.306 5 I C -0.428 175.682 176.117 -0.011 0.000 1.078 5 I CA -0.949 60.277 61.300 -0.124 0.000 1.032 5 I CB 2.120 39.915 38.000 -0.342 0.000 1.229 5 I HN 0.720 nan 8.210 nan 0.000 0.435 6 R N 2.261 122.796 120.500 0.057 0.000 2.445 6 R HA 0.476 4.816 4.340 -0.000 0.000 0.308 6 R C -0.893 175.561 176.300 0.256 0.000 0.961 6 R CA -0.380 55.804 56.100 0.141 0.000 0.862 6 R CB 1.802 32.152 30.300 0.083 0.000 1.144 6 R HN 0.832 nan 8.270 nan 0.000 0.447 7 T N 6.765 121.479 114.554 0.266 0.000 2.853 7 T HA 0.142 4.492 4.350 -0.000 0.000 0.298 7 T C -2.287 172.458 174.700 0.075 0.000 0.978 7 T CA -0.729 61.453 62.100 0.136 0.000 1.152 7 T CB 0.862 69.707 68.868 -0.039 0.000 0.914 7 T HN 0.463 nan 8.240 nan 0.000 0.539 8 P HA 0.017 nan 4.420 nan 0.000 0.265 8 P C 0.842 178.141 177.300 -0.002 0.000 1.193 8 P CA -0.104 62.992 63.100 -0.008 0.000 0.765 8 P CB 0.464 32.132 31.700 -0.054 0.000 0.823 9 D N 2.345 122.798 120.400 0.088 0.000 2.221 9 D HA -0.202 4.438 4.640 -0.000 0.000 0.204 9 D C 1.400 177.774 176.300 0.123 0.000 0.982 9 D CA 1.002 55.120 54.000 0.198 0.000 0.857 9 D CB 0.154 41.044 40.800 0.150 0.000 0.934 9 D HN 0.461 nan 8.370 nan 0.000 0.475 10 Q N 0.395 120.200 119.800 0.007 0.000 2.291 10 Q HA -0.144 4.196 4.340 -0.000 0.000 0.206 10 Q C 1.739 177.668 176.000 -0.119 0.000 0.976 10 Q CA 0.625 56.410 55.803 -0.030 0.000 0.875 10 Q CB 0.090 28.802 28.738 -0.043 0.000 0.927 10 Q HN 0.172 nan 8.270 nan 0.000 0.450 11 R N -0.532 119.795 120.500 -0.287 0.000 2.237 11 R HA -0.084 4.256 4.340 -0.000 0.000 0.219 11 R C 0.941 176.868 176.300 -0.622 0.000 1.080 11 R CA 0.703 56.480 56.100 -0.538 0.000 0.995 11 R CB -0.122 29.676 30.300 -0.837 0.000 0.875 11 R HN 0.264 nan 8.270 nan 0.000 0.462 12 F N -0.884 119.018 119.950 -0.081 0.000 2.653 12 F HA 0.205 4.732 4.527 -0.001 0.000 0.304 12 F C 2.079 177.897 175.800 0.030 0.000 1.092 12 F CA -0.226 57.759 58.000 -0.026 0.000 1.279 12 F CB 0.013 39.003 39.000 -0.018 0.000 1.044 12 F HN -0.129 nan 8.300 nan 0.000 0.564 13 S N 0.816 116.587 115.700 0.118 0.000 2.368 13 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 13 S C 1.656 176.305 174.600 0.081 0.000 1.030 13 S CA 1.676 59.931 58.200 0.092 0.000 0.999 13 S CB -0.267 62.956 63.200 0.040 0.000 0.844 13 S HN 0.315 nan 8.310 nan 0.000 0.459 14 N N 1.195 119.928 118.700 0.056 0.000 2.453 14 N HA 0.273 5.013 4.740 -0.000 0.000 0.270 14 N C -0.816 174.740 175.510 0.077 0.000 1.195 14 N CA -0.162 52.918 53.050 0.050 0.000 0.902 14 N CB -0.445 38.052 38.487 0.017 0.000 1.186 14 N HN 0.422 nan 8.380 nan 0.000 0.510 15 L N 0.385 121.692 121.223 0.140 0.000 2.456 15 L HA 0.080 4.420 4.340 -0.000 0.000 0.272 15 L C 0.507 177.490 176.870 0.187 0.000 1.189 15 L CA -0.066 54.897 54.840 0.205 0.000 0.846 15 L CB 0.368 42.624 42.059 0.328 0.000 1.111 15 L HN 0.179 nan 8.230 nan 0.000 0.475 16 D N 2.939 123.477 120.400 0.230 0.000 2.295 16 D HA 0.073 4.713 4.640 -0.000 0.000 0.248 16 D C -0.231 176.138 176.300 0.115 0.000 1.154 16 D CA -0.120 53.976 54.000 0.160 0.000 0.857 16 D CB 0.554 41.443 40.800 0.148 0.000 1.117 16 D HN 0.362 nan 8.370 nan 0.000 0.468 17 Q N 2.267 122.065 119.800 -0.003 0.000 2.451 17 Q HA -0.287 4.052 4.340 -0.000 0.000 0.305 17 Q C -1.225 174.643 176.000 -0.220 0.000 1.345 17 Q CA 0.769 56.500 55.803 -0.120 0.000 0.854 17 Q CB -2.049 26.622 28.738 -0.110 0.000 1.162 17 Q HN 0.696 nan 8.270 nan 0.000 0.440 18 Y N 0.493 120.578 120.300 -0.358 0.000 2.490 18 Y HA 0.296 4.845 4.550 -0.001 0.000 0.346 18 Y C -1.817 173.777 175.900 -0.509 0.000 1.023 18 Y CA -1.744 56.068 58.100 -0.482 0.000 1.142 18 Y CB 1.199 39.551 38.460 -0.179 0.000 1.126 18 Y HN -0.053 nan 8.280 nan 0.000 0.647 19 P HA 0.108 nan 4.420 nan 0.000 0.256 19 P C -0.768 176.162 177.300 -0.616 0.000 1.384 19 P CA 0.130 62.869 63.100 -0.600 0.000 0.879 19 P CB -0.312 31.094 31.700 -0.490 0.000 1.403 20 F N 0.534 120.232 119.950 -0.421 0.000 2.445 20 F HA 0.225 4.753 4.527 0.001 0.000 0.359 20 F C 1.221 176.875 175.800 -0.245 0.000 1.101 20 F CA -0.711 57.053 58.000 -0.394 0.000 1.177 20 F CB 0.143 38.789 39.000 -0.590 0.000 1.110 20 F HN -0.238 nan 8.300 nan 0.000 0.522 21 S N 5.314 121.015 115.700 0.002 0.000 2.549 21 S HA 0.188 4.658 4.470 -0.000 0.000 0.283 21 S C -2.177 172.413 174.600 -0.017 0.000 1.320 21 S CA -0.934 57.268 58.200 0.003 0.000 1.058 21 S CB 0.158 63.349 63.200 -0.015 0.000 0.882 21 S HN 0.359 nan 8.310 nan 0.000 0.498 22 P HA 0.218 nan 4.420 nan 0.000 0.275 22 P C -1.005 176.073 177.300 -0.371 0.000 1.227 22 P CA -0.447 62.617 63.100 -0.061 0.000 0.781 22 P CB 0.549 32.297 31.700 0.080 0.000 0.906 23 N N 2.190 120.396 118.700 -0.823 0.000 2.238 23 N HA 0.379 5.119 4.740 -0.000 0.000 0.302 23 N C -1.071 173.881 175.510 -0.929 0.000 1.072 23 N CA -0.252 52.296 53.050 -0.837 0.000 0.792 23 N CB 1.800 39.495 38.487 -1.318 0.000 1.425 23 N HN 0.387 nan 8.380 nan 0.000 0.478 24 Y N 0.337 120.633 120.300 -0.007 0.000 2.512 24 Y HA 0.518 5.067 4.550 -0.001 0.000 0.348 24 Y C -0.329 175.758 175.900 0.312 0.000 0.990 24 Y CA -0.769 57.457 58.100 0.210 0.000 1.033 24 Y CB 2.155 40.720 38.460 0.176 0.000 1.259 24 Y HN 0.206 nan 8.280 nan 0.000 0.461 25 L N 3.589 125.105 121.223 0.489 0.000 2.377 25 L HA 0.449 4.789 4.340 -0.000 0.000 0.270 25 L C -1.411 175.651 176.870 0.319 0.000 0.991 25 L CA -0.615 54.426 54.840 0.336 0.000 0.851 25 L CB 1.359 43.550 42.059 0.220 0.000 1.218 25 L HN 0.657 nan 8.230 nan 0.000 0.420 26 D N 1.309 121.862 120.400 0.255 0.000 2.253 26 D HA 0.288 4.928 4.640 -0.000 0.000 0.249 26 D C -0.507 175.911 176.300 0.196 0.000 1.049 26 D CA -0.195 53.937 54.000 0.220 0.000 0.929 26 D CB 0.861 41.755 40.800 0.156 0.000 1.176 26 D HN 0.416 nan 8.370 nan 0.000 0.437 27 D N 0.296 120.811 120.400 0.192 0.000 2.802 27 D HA -0.184 4.456 4.640 -0.000 0.000 0.229 27 D C -0.624 175.793 176.300 0.196 0.000 1.203 27 D CA 0.324 54.425 54.000 0.169 0.000 0.712 27 D CB -0.769 40.097 40.800 0.109 0.000 0.973 27 D HN 0.282 nan 8.370 nan 0.000 0.407 28 L N 0.192 121.590 121.223 0.292 0.000 2.464 28 L HA 0.324 4.664 4.340 -0.000 0.000 0.264 28 L C -1.547 175.500 176.870 0.295 0.000 1.199 28 L CA -1.822 53.197 54.840 0.299 0.000 0.818 28 L CB 0.327 42.622 42.059 0.393 0.000 1.102 28 L HN -0.065 nan 8.230 nan 0.000 0.473 29 P HA 0.025 nan 4.420 nan 0.000 0.257 29 P C 0.507 177.851 177.300 0.075 0.000 1.189 29 P CA 0.876 64.051 63.100 0.125 0.000 0.780 29 P CB 0.401 32.159 31.700 0.097 0.000 0.772 30 G N 2.506 111.255 108.800 -0.085 0.000 2.175 30 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 30 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 30 G C -0.157 174.284 174.900 -0.764 0.000 0.982 30 G CA -0.428 44.442 45.100 -0.383 0.000 0.641 30 G HN 0.481 nan 8.290 nan 0.000 0.527 31 Y N 0.467 120.788 120.300 0.035 0.000 2.473 31 Y HA 0.428 4.978 4.550 -0.000 0.000 0.345 31 Y C -2.422 173.465 175.900 -0.021 0.000 0.932 31 Y CA -2.341 55.746 58.100 -0.021 0.000 1.124 31 Y CB 1.181 39.667 38.460 0.043 0.000 1.162 31 Y HN 0.047 nan 8.280 nan 0.000 0.629 32 P HA 0.192 nan 4.420 nan 0.000 0.271 32 P C 1.077 178.382 177.300 0.007 0.000 1.216 32 P CA 1.087 64.201 63.100 0.023 0.000 0.771 32 P CB 1.150 32.844 31.700 -0.009 0.000 0.864 33 G N 2.128 110.944 108.800 0.026 0.000 2.212 33 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.266 33 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.266 33 G C -0.123 174.783 174.900 0.011 0.000 0.978 33 G CA -0.185 44.922 45.100 0.012 0.000 0.632 33 G HN 0.468 nan 8.290 nan 0.000 0.537 34 L N 0.788 122.014 121.223 0.005 0.000 2.264 34 L HA 0.521 4.861 4.340 -0.000 0.000 0.289 34 L C 0.879 177.876 176.870 0.211 0.000 1.044 34 L CA -0.771 54.050 54.840 -0.032 0.000 0.807 34 L CB 1.441 43.220 42.059 -0.467 0.000 1.192 34 L HN 0.196 nan 8.230 nan 0.000 0.425 35 R N 2.976 123.644 120.500 0.280 0.000 2.265 35 R HA 0.679 5.019 4.340 -0.000 0.000 0.319 35 R C -0.750 175.881 176.300 0.551 0.000 1.006 35 R CA -0.377 55.940 56.100 0.362 0.000 0.880 35 R CB 1.368 31.791 30.300 0.206 0.000 1.077 35 R HN 0.732 nan 8.270 nan 0.000 0.454 36 A N 4.413 127.551 122.820 0.529 0.000 2.304 36 A HA 0.275 4.595 4.320 -0.000 0.000 0.323 36 A C -1.129 176.737 177.584 0.470 0.000 1.195 36 A CA -0.671 51.573 52.037 0.345 0.000 0.826 36 A CB 0.839 19.902 19.000 0.106 0.000 1.184 36 A HN 0.878 nan 8.150 nan 0.000 0.496 37 H N 1.786 121.036 119.070 0.301 0.000 2.472 37 H HA 0.638 5.193 4.556 -0.000 0.000 0.335 37 H C -1.567 173.888 175.328 0.212 0.000 1.136 37 H CA -0.038 56.083 56.048 0.121 0.000 1.264 37 H CB 1.336 31.135 29.762 0.062 0.000 1.486 37 H HN 0.773 nan 8.280 nan 0.000 0.517 38 Y N 1.877 121.680 120.300 -0.829 0.000 2.604 38 Y HA 0.405 4.955 4.550 0.001 0.000 0.331 38 Y C -2.235 173.304 175.900 -0.602 0.000 1.158 38 Y CA -1.294 56.497 58.100 -0.514 0.000 1.056 38 Y CB 0.661 38.980 38.460 -0.236 0.000 1.330 38 Y HN 0.421 nan 8.280 nan 0.000 0.457 39 L N 3.025 124.058 121.223 -0.316 0.000 2.325 39 L HA 0.521 4.861 4.340 -0.000 0.000 0.279 39 L C -0.842 175.929 176.870 -0.166 0.000 1.054 39 L CA -0.598 54.058 54.840 -0.307 0.000 0.804 39 L CB 1.426 43.360 42.059 -0.209 0.000 1.200 39 L HN 0.718 nan 8.230 nan 0.000 0.436 40 D N 2.363 122.648 120.400 -0.192 0.000 2.358 40 D HA 0.246 4.886 4.640 -0.000 0.000 0.253 40 D C -0.826 175.425 176.300 -0.082 0.000 1.288 40 D CA -0.247 53.711 54.000 -0.071 0.000 0.950 40 D CB 1.032 41.818 40.800 -0.023 0.000 1.197 40 D HN 0.370 nan 8.370 nan 0.000 0.550 41 E N 0.730 120.879 120.200 -0.085 0.000 2.263 41 E HA 0.681 5.031 4.350 -0.000 0.000 0.264 41 E C 0.702 177.280 176.600 -0.037 0.000 0.923 41 E CA -0.706 55.651 56.400 -0.072 0.000 0.802 41 E CB 1.816 31.430 29.700 -0.143 0.000 1.228 41 E HN 0.635 nan 8.360 nan 0.000 0.417 42 G N 2.064 110.853 108.800 -0.019 0.000 2.760 42 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.246 42 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.246 42 G C -0.130 174.770 174.900 0.000 0.000 1.359 42 G CA -0.342 44.756 45.100 -0.003 0.000 0.861 42 G HN 0.539 nan 8.290 nan 0.000 0.541 43 N N 0.359 119.063 118.700 0.006 0.000 2.429 43 N HA 0.270 5.009 4.740 -0.000 0.000 0.271 43 N C 1.889 177.400 175.510 0.001 0.000 1.272 43 N CA 1.026 54.078 53.050 0.004 0.000 0.921 43 N CB 0.755 39.246 38.487 0.007 0.000 1.128 43 N HN 1.181 nan 8.380 nan 0.000 0.481 44 S N 1.736 117.435 115.700 -0.002 0.000 2.507 44 S HA -0.055 4.414 4.470 -0.000 0.000 0.235 44 S C 0.384 174.979 174.600 -0.008 0.000 0.988 44 S CA 0.632 58.830 58.200 -0.003 0.000 0.944 44 S CB 0.173 63.373 63.200 -0.000 0.000 0.762 44 S HN 0.573 nan 8.310 nan 0.000 0.526 45 D N 1.691 122.086 120.400 -0.008 0.000 2.424 45 D HA 0.442 5.082 4.640 -0.000 0.000 0.220 45 D C 0.462 176.753 176.300 -0.014 0.000 1.150 45 D CA 0.049 54.041 54.000 -0.013 0.000 0.831 45 D CB 0.571 41.366 40.800 -0.010 0.000 0.981 45 D HN 0.513 nan 8.370 nan 0.000 0.500 46 A N 0.790 123.604 122.820 -0.010 0.000 2.445 46 A HA 0.033 4.353 4.320 -0.000 0.000 0.242 46 A C 1.421 178.992 177.584 -0.022 0.000 1.075 46 A CA -0.098 51.936 52.037 -0.006 0.000 0.777 46 A CB 0.791 19.797 19.000 0.011 0.000 1.013 46 A HN 0.097 nan 8.150 nan 0.000 0.493 47 E N 0.671 120.858 120.200 -0.023 0.000 2.107 47 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 47 E C -0.387 176.173 176.600 -0.067 0.000 0.982 47 E CA 0.747 57.120 56.400 -0.044 0.000 0.809 47 E CB 0.135 29.812 29.700 -0.038 0.000 0.756 47 E HN 0.766 nan 8.360 nan 0.000 0.459 48 D N 0.588 120.959 120.400 -0.049 0.000 2.177 48 D HA 0.199 4.838 4.640 -0.000 0.000 0.247 48 D C -1.146 175.110 176.300 -0.074 0.000 1.063 48 D CA -0.173 53.770 54.000 -0.095 0.000 0.867 48 D CB 2.325 43.091 40.800 -0.057 0.000 1.168 48 D HN -0.072 nan 8.370 nan 0.000 0.445 49 V N 3.683 123.485 119.914 -0.187 0.000 2.483 49 V HA 0.369 4.488 4.120 -0.000 0.000 0.297 49 V C -1.393 174.542 176.094 -0.265 0.000 1.027 49 V CA -0.676 61.544 62.300 -0.133 0.000 0.855 49 V CB 1.045 32.787 31.823 -0.135 0.000 0.995 49 V HN 0.310 nan 8.190 nan 0.000 0.424 50 F N 7.136 126.959 119.950 -0.211 0.000 2.375 50 F HA 0.468 4.995 4.527 -0.000 0.000 0.362 50 F C 0.046 175.712 175.800 -0.224 0.000 1.129 50 F CA -0.500 57.327 58.000 -0.287 0.000 1.154 50 F CB 1.463 40.141 39.000 -0.537 0.000 1.205 50 F HN 0.364 nan 8.300 nan 0.000 0.513 51 L N 5.537 126.705 121.223 -0.093 0.000 2.312 51 L HA 0.347 4.686 4.340 -0.000 0.000 0.287 51 L C -0.748 176.052 176.870 -0.117 0.000 1.091 51 L CA -0.252 54.532 54.840 -0.093 0.000 0.846 51 L CB -0.311 41.706 42.059 -0.070 0.000 1.219 51 L HN 0.588 nan 8.230 nan 0.000 0.439 52 C N 6.425 125.594 119.300 -0.217 0.000 2.246 52 C HA 0.466 4.926 4.460 -0.000 0.000 0.329 52 C C 0.221 175.035 174.990 -0.293 0.000 1.221 52 C CA -1.016 57.697 59.018 -0.509 0.000 1.697 52 C CB -0.605 26.521 27.740 -1.024 0.000 2.312 52 C HN 0.620 nan 8.230 nan 0.000 0.509 53 L N 4.854 126.044 121.223 -0.056 0.000 2.287 53 L HA 0.441 4.781 4.340 -0.000 0.000 0.287 53 L C 0.512 177.624 176.870 0.404 0.000 1.022 53 L CA -0.398 54.502 54.840 0.101 0.000 0.814 53 L CB 0.657 42.736 42.059 0.033 0.000 1.217 53 L HN 0.816 nan 8.230 nan 0.000 0.420 54 H N 1.248 120.559 119.070 0.403 0.000 2.509 54 H HA 0.789 5.345 4.556 0.000 0.000 0.360 54 H C 0.227 175.725 175.328 0.283 0.000 1.398 54 H CA -0.189 56.070 56.048 0.352 0.000 1.429 54 H CB 1.048 31.009 29.762 0.332 0.000 1.611 54 H HN 0.550 nan 8.280 nan 0.000 0.606 55 G N -0.914 108.053 108.800 0.278 0.000 3.252 55 G HA2 0.337 4.297 3.960 -0.000 0.000 0.181 55 G HA3 0.337 4.297 3.960 -0.000 0.000 0.181 55 G C -0.986 173.960 174.900 0.076 0.000 1.187 55 G CA -0.806 44.312 45.100 0.030 0.000 0.886 55 G HN 0.763 nan 8.290 nan 0.000 0.615 56 E N 1.059 121.306 120.200 0.078 0.000 2.174 56 E HA 0.524 4.874 4.350 -0.000 0.000 0.282 56 E C -2.302 174.619 176.600 0.536 0.000 0.992 56 E CA -2.181 54.372 56.400 0.255 0.000 0.803 56 E CB 1.960 31.844 29.700 0.307 0.000 1.090 56 E HN 0.154 nan 8.360 nan 0.000 0.396 57 P HA 0.183 nan 4.420 nan 0.000 0.249 57 P C -0.797 176.808 177.300 0.507 0.000 1.846 57 P CA -0.322 63.019 63.100 0.402 0.000 1.138 57 P CB 0.511 32.261 31.700 0.085 0.000 1.840 58 T N -2.900 111.957 114.554 0.506 0.000 2.906 58 T HA 0.756 5.106 4.350 -0.000 0.000 0.283 58 T C -0.209 174.805 174.700 0.524 0.000 1.098 58 T CA -0.434 62.020 62.100 0.592 0.000 0.960 58 T CB 1.023 70.132 68.868 0.403 0.000 1.776 58 T HN 0.298 nan 8.240 nan 0.000 0.594 59 W N -1.540 119.741 121.300 -0.032 0.000 2.871 59 W HA 0.445 5.104 4.660 -0.002 0.000 0.416 59 W C 1.135 177.588 176.519 -0.111 0.000 1.108 59 W CA -0.142 56.856 57.345 -0.577 0.000 1.179 59 W CB 0.292 29.682 29.460 -0.116 0.000 1.479 59 W HN 0.811 nan 8.180 nan 0.000 0.598 60 S N -0.102 115.697 115.700 0.165 0.000 2.440 60 S HA -0.351 4.119 4.470 -0.000 0.000 0.240 60 S C 1.456 176.044 174.600 -0.020 0.000 1.014 60 S CA 1.788 60.127 58.200 0.231 0.000 0.980 60 S CB -1.002 62.431 63.200 0.388 0.000 0.775 60 S HN 0.464 nan 8.310 nan 0.000 0.499 61 Y N 1.916 121.650 120.300 -0.944 0.000 2.384 61 Y HA -0.019 4.530 4.550 -0.001 0.000 0.289 61 Y C 1.961 177.625 175.900 -0.392 0.000 1.152 61 Y CA 0.950 58.448 58.100 -1.003 0.000 1.258 61 Y CB -0.466 36.742 38.460 -2.087 0.000 0.979 61 Y HN 0.343 nan 8.280 nan 0.000 0.549 62 L N -0.786 120.416 121.223 -0.035 0.000 2.131 62 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 62 L C 1.248 178.038 176.870 -0.134 0.000 1.092 62 L CA 1.821 56.688 54.840 0.044 0.000 0.759 62 L CB -0.859 41.198 42.059 -0.003 0.000 0.903 62 L HN 0.227 nan 8.230 nan 0.000 0.435 63 Y N -0.002 120.321 120.300 0.040 0.000 2.461 63 Y HA 0.091 4.640 4.550 -0.001 0.000 0.277 63 Y C 2.202 178.040 175.900 -0.104 0.000 1.182 63 Y CA 0.312 58.409 58.100 -0.004 0.000 1.276 63 Y CB -0.518 37.954 38.460 0.020 0.000 1.087 63 Y HN 0.289 nan 8.280 nan 0.000 0.519 64 R N 0.530 121.030 120.500 0.000 0.000 2.170 64 R HA -0.201 4.139 4.340 -0.000 0.000 0.242 64 R C 1.192 177.506 176.300 0.024 0.000 1.145 64 R CA 1.848 57.972 56.100 0.040 0.000 0.984 64 R CB -0.404 29.841 30.300 -0.092 0.000 0.869 64 R HN 0.234 nan 8.270 nan 0.000 0.455 65 K N -0.163 120.213 120.400 -0.039 0.000 2.356 65 K HA 0.160 4.480 4.320 -0.000 0.000 0.195 65 K C 1.915 178.428 176.600 -0.144 0.000 1.037 65 K CA 0.727 56.972 56.287 -0.069 0.000 1.014 65 K CB 0.204 32.663 32.500 -0.068 0.000 0.815 65 K HN 0.227 nan 8.250 nan 0.000 0.507 66 M N 0.136 119.636 119.600 -0.168 0.000 2.466 66 M HA 0.067 4.547 4.480 -0.000 0.000 0.265 66 M C 1.906 177.851 176.300 -0.592 0.000 1.122 66 M CA 0.846 55.891 55.300 -0.425 0.000 1.157 66 M CB -0.007 32.448 32.600 -0.241 0.000 1.352 66 M HN 0.031 nan 8.290 nan 0.000 0.464 67 I N 0.885 121.270 120.570 -0.309 0.000 2.118 67 I HA -0.257 3.912 4.170 -0.000 0.000 0.241 67 I C -0.649 175.316 176.117 -0.254 0.000 1.070 67 I CA 1.862 62.979 61.300 -0.304 0.000 1.327 67 I CB -1.622 36.010 38.000 -0.614 0.000 1.034 67 I HN 0.151 nan 8.210 nan 0.000 0.405 68 P HA -0.115 nan 4.420 nan 0.000 0.216 68 P C 1.950 179.161 177.300 -0.149 0.000 1.153 68 P CA 1.165 64.209 63.100 -0.092 0.000 0.848 68 P CB 0.015 31.699 31.700 -0.026 0.000 0.787 69 V N -1.235 118.521 119.914 -0.264 0.000 2.332 69 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 69 V C 2.163 178.119 176.094 -0.231 0.000 1.055 69 V CA 1.803 63.931 62.300 -0.287 0.000 1.038 69 V CB -1.361 30.209 31.823 -0.421 0.000 0.651 69 V HN -0.030 nan 8.190 nan 0.000 0.450 70 F N 0.845 120.618 119.950 -0.294 0.000 2.146 70 F HA -0.012 4.515 4.527 -0.000 0.000 0.298 70 F C 2.462 178.101 175.800 -0.268 0.000 1.096 70 F CA 0.839 58.562 58.000 -0.462 0.000 1.275 70 F CB -1.471 37.099 39.000 -0.718 0.000 1.008 70 F HN 0.110 nan 8.300 nan 0.000 0.480 71 A N -0.423 122.400 122.820 0.005 0.000 1.933 71 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 71 A C 2.225 179.810 177.584 0.001 0.000 1.175 71 A CA 1.668 53.705 52.037 -0.000 0.000 0.628 71 A CB -0.862 18.125 19.000 -0.022 0.000 0.814 71 A HN 0.430 nan 8.150 nan 0.000 0.444 72 E N 0.505 120.695 120.200 -0.016 0.000 2.204 72 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 72 E C 1.912 178.515 176.600 0.004 0.000 0.989 72 E CA 1.252 57.644 56.400 -0.013 0.000 0.824 72 E CB -0.088 29.594 29.700 -0.031 0.000 0.756 72 E HN 0.729 nan 8.360 nan 0.000 0.477 73 S N -1.146 114.564 115.700 0.017 0.000 2.555 73 S HA 0.087 4.556 4.470 -0.000 0.000 0.230 73 S C 1.440 176.073 174.600 0.054 0.000 0.978 73 S CA 0.703 58.928 58.200 0.042 0.000 0.934 73 S CB 0.309 63.553 63.200 0.072 0.000 0.766 73 S HN 0.442 nan 8.310 nan 0.000 0.533 74 G N -0.033 108.793 108.800 0.045 0.000 2.163 74 G HA2 0.038 3.997 3.960 -0.000 0.000 0.213 74 G HA3 0.038 3.997 3.960 -0.000 0.000 0.213 74 G C 0.118 175.055 174.900 0.061 0.000 0.991 74 G CA -0.140 44.986 45.100 0.043 0.000 0.653 74 G HN 1.206 nan 8.290 nan 0.000 0.518 75 A N -0.320 122.555 122.820 0.093 0.000 2.281 75 A HA 0.892 5.211 4.320 -0.000 0.000 0.329 75 A C 0.481 178.126 177.584 0.101 0.000 1.122 75 A CA -0.012 52.108 52.037 0.137 0.000 0.850 75 A CB 0.887 20.083 19.000 0.327 0.000 1.207 75 A HN 0.692 nan 8.150 nan 0.000 0.495 76 R N 0.214 120.769 120.500 0.092 0.000 2.500 76 R HA 0.594 4.933 4.340 -0.000 0.000 0.275 76 R C -1.586 174.760 176.300 0.077 0.000 1.051 76 R CA -0.222 55.908 56.100 0.049 0.000 1.088 76 R CB 0.897 31.204 30.300 0.013 0.000 1.063 76 R HN 0.451 nan 8.270 nan 0.000 0.511 77 V N 5.646 125.575 119.914 0.025 0.000 2.525 77 V HA 0.394 4.514 4.120 -0.000 0.000 0.299 77 V C -0.517 175.559 176.094 -0.031 0.000 1.034 77 V CA -0.828 61.479 62.300 0.013 0.000 0.863 77 V CB 1.792 33.603 31.823 -0.020 0.000 0.999 77 V HN 0.628 nan 8.190 nan 0.000 0.423 78 I N 4.081 124.632 120.570 -0.032 0.000 2.382 78 I HA 0.681 4.850 4.170 -0.000 0.000 0.286 78 I C 0.272 176.356 176.117 -0.055 0.000 1.002 78 I CA -0.382 60.905 61.300 -0.022 0.000 1.135 78 I CB 1.667 39.636 38.000 -0.051 0.000 1.288 78 I HN 0.741 nan 8.210 nan 0.000 0.448 79 A N 9.721 132.528 122.820 -0.023 0.000 2.586 79 A HA 0.691 5.010 4.320 -0.000 0.000 0.320 79 A C -2.636 175.008 177.584 0.100 0.000 1.281 79 A CA -1.236 50.802 52.037 0.002 0.000 0.775 79 A CB 0.638 19.637 19.000 -0.003 0.000 1.122 79 A HN 0.377 nan 8.150 nan 0.000 0.470 80 P HA 0.375 nan 4.420 nan 0.000 0.281 80 P C -1.181 176.272 177.300 0.254 0.000 1.249 80 P CA -0.108 63.070 63.100 0.130 0.000 0.810 80 P CB 1.450 33.120 31.700 -0.049 0.000 1.008 81 D N 1.702 122.317 120.400 0.358 0.000 2.280 81 D HA 0.322 4.962 4.640 -0.000 0.000 0.236 81 D C 0.194 176.735 176.300 0.402 0.000 1.082 81 D CA -0.193 54.130 54.000 0.539 0.000 0.834 81 D CB 0.234 41.359 40.800 0.541 0.000 1.100 81 D HN 0.150 nan 8.370 nan 0.000 0.486 82 F N 1.143 121.474 119.950 0.635 0.000 2.545 82 F HA 0.080 4.607 4.527 -0.000 0.000 0.348 82 F C 1.109 177.125 175.800 0.360 0.000 1.163 82 F CA -0.047 58.151 58.000 0.330 0.000 1.331 82 F CB 0.201 39.425 39.000 0.373 0.000 1.138 82 F HN 0.220 nan 8.300 nan 0.000 0.602 83 F N 1.566 121.759 119.950 0.405 0.000 2.578 83 F HA 0.348 4.875 4.527 -0.001 0.000 0.381 83 F C 1.197 177.391 175.800 0.657 0.000 1.069 83 F CA 0.556 58.764 58.000 0.346 0.000 1.231 83 F CB -0.188 38.905 39.000 0.156 0.000 1.086 83 F HN 0.628 nan 8.300 nan 0.000 0.564 84 G N 2.014 111.170 108.800 0.594 0.000 2.179 84 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.220 84 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.220 84 G C -0.366 174.405 174.900 -0.216 0.000 0.990 84 G CA -0.534 44.694 45.100 0.214 0.000 0.646 84 G HN 0.473 nan 8.290 nan 0.000 0.517 85 F N -0.715 119.530 119.950 0.491 0.000 2.643 85 F HA 0.666 5.193 4.527 -0.001 0.000 0.314 85 F C 1.277 177.151 175.800 0.124 0.000 1.096 85 F CA 0.193 58.435 58.000 0.403 0.000 0.953 85 F CB 1.083 40.485 39.000 0.669 0.000 1.345 85 F HN 0.975 nan 8.300 nan 0.000 0.468 86 G N 1.588 110.365 108.800 -0.039 0.000 2.622 86 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.307 86 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.307 86 G C 0.536 175.141 174.900 -0.493 0.000 1.226 86 G CA 0.657 45.448 45.100 -0.515 0.000 0.997 86 G HN 0.708 nan 8.290 nan 0.000 0.551 87 K N 0.679 120.847 120.400 -0.387 0.000 2.358 87 K HA 0.368 4.688 4.320 -0.000 0.000 0.197 87 K C 0.945 177.616 176.600 0.119 0.000 1.025 87 K CA 0.330 56.405 56.287 -0.354 0.000 1.104 87 K CB 0.554 32.545 32.500 -0.849 0.000 0.855 87 K HN 0.295 nan 8.250 nan 0.000 0.531 88 S N 1.446 117.285 115.700 0.230 0.000 2.614 88 S HA 0.082 4.552 4.470 -0.000 0.000 0.265 88 S C 0.022 174.824 174.600 0.336 0.000 1.303 88 S CA -0.576 57.826 58.200 0.337 0.000 1.000 88 S CB 0.681 64.032 63.200 0.252 0.000 0.935 88 S HN 0.103 nan 8.310 nan 0.000 0.551 89 D N 1.441 122.091 120.400 0.417 0.000 2.368 89 D HA 0.213 4.853 4.640 -0.000 0.000 0.240 89 D C -0.251 176.232 176.300 0.305 0.000 1.169 89 D CA 0.360 54.534 54.000 0.291 0.000 0.906 89 D CB 0.382 41.296 40.800 0.190 0.000 1.187 89 D HN 0.313 nan 8.370 nan 0.000 0.435 90 K N 1.733 122.242 120.400 0.182 0.000 2.575 90 K HA 0.332 4.652 4.320 -0.000 0.000 0.236 90 K C -2.570 174.078 176.600 0.079 0.000 0.976 90 K CA -1.616 54.784 56.287 0.188 0.000 0.985 90 K CB 1.929 34.546 32.500 0.195 0.000 1.198 90 K HN 0.068 nan 8.250 nan 0.000 0.464 91 P HA -0.138 nan 4.420 nan 0.000 0.264 91 P C 1.060 178.363 177.300 0.005 0.000 1.183 91 P CA -0.023 62.995 63.100 -0.137 0.000 0.763 91 P CB 0.672 32.048 31.700 -0.541 0.000 0.807 92 V N -0.053 119.826 119.914 -0.060 0.000 3.041 92 V HA 0.035 4.155 4.120 -0.000 0.000 0.260 92 V C 0.348 176.431 176.094 -0.019 0.000 1.105 92 V CA 1.280 63.551 62.300 -0.049 0.000 1.125 92 V CB -0.619 31.148 31.823 -0.094 0.000 0.730 92 V HN 0.258 nan 8.190 nan 0.000 0.479 93 D N 0.778 121.161 120.400 -0.028 0.000 2.193 93 D HA 0.308 4.948 4.640 -0.000 0.000 0.244 93 D C 0.872 177.205 176.300 0.056 0.000 1.064 93 D CA -0.250 53.735 54.000 -0.024 0.000 0.845 93 D CB 1.878 42.632 40.800 -0.075 0.000 1.148 93 D HN 0.333 nan 8.370 nan 0.000 0.464 94 E N 0.966 121.191 120.200 0.040 0.000 2.204 94 E HA -0.173 4.176 4.350 -0.000 0.000 0.194 94 E C 0.861 177.497 176.600 0.060 0.000 0.989 94 E CA 0.955 57.391 56.400 0.060 0.000 0.824 94 E CB 0.292 29.973 29.700 -0.033 0.000 0.756 94 E HN 0.390 nan 8.360 nan 0.000 0.477 95 E N 0.951 121.143 120.200 -0.013 0.000 2.153 95 E HA -0.178 4.171 4.350 -0.000 0.000 0.194 95 E C 1.302 177.826 176.600 -0.127 0.000 0.988 95 E CA 1.224 57.595 56.400 -0.048 0.000 0.811 95 E CB -0.137 29.531 29.700 -0.054 0.000 0.746 95 E HN 0.257 nan 8.360 nan 0.000 0.466 96 D N -0.983 119.275 120.400 -0.237 0.000 2.264 96 D HA -0.096 4.543 4.640 -0.000 0.000 0.208 96 D C -0.381 175.368 176.300 -0.917 0.000 0.966 96 D CA 0.727 54.398 54.000 -0.549 0.000 0.864 96 D CB 0.017 40.409 40.800 -0.680 0.000 0.933 96 D HN 0.224 nan 8.370 nan 0.000 0.499 97 Y N 0.308 120.253 120.300 -0.591 0.000 2.350 97 Y HA 0.379 4.929 4.550 -0.001 0.000 0.340 97 Y C 0.876 176.624 175.900 -0.254 0.000 1.006 97 Y CA -0.534 57.215 58.100 -0.584 0.000 1.166 97 Y CB 1.008 39.221 38.460 -0.413 0.000 1.168 97 Y HN -0.211 nan 8.280 nan 0.000 0.502 98 T N -1.311 113.266 114.554 0.039 0.000 2.812 98 T HA 0.270 4.620 4.350 -0.000 0.000 0.294 98 T C 0.254 175.165 174.700 0.352 0.000 1.159 98 T CA -0.771 61.450 62.100 0.203 0.000 1.008 98 T CB 0.798 69.782 68.868 0.193 0.000 1.289 98 T HN 0.399 nan 8.240 nan 0.000 0.514 99 F N 1.138 121.259 119.950 0.284 0.000 2.095 99 F HA 0.005 4.532 4.527 -0.000 0.000 0.298 99 F C 2.362 178.376 175.800 0.358 0.000 1.104 99 F CA 1.766 59.989 58.000 0.372 0.000 1.232 99 F CB -0.150 39.059 39.000 0.349 0.000 0.987 99 F HN 0.733 nan 8.300 nan 0.000 0.475 100 E N -0.833 119.638 120.200 0.452 0.000 2.208 100 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 100 E C 2.045 178.833 176.600 0.312 0.000 0.988 100 E CA 0.831 57.432 56.400 0.335 0.000 0.828 100 E CB -0.438 29.448 29.700 0.311 0.000 0.763 100 E HN 0.518 nan 8.360 nan 0.000 0.478 101 F N 1.658 121.705 119.950 0.162 0.000 2.102 101 F HA -0.215 4.312 4.527 -0.001 0.000 0.298 101 F C 2.233 178.186 175.800 0.255 0.000 1.105 101 F CA 1.639 59.730 58.000 0.152 0.000 1.239 101 F CB -0.037 38.922 39.000 -0.069 0.000 0.991 101 F HN 0.038 nan 8.300 nan 0.000 0.474 102 H N -0.260 118.995 119.070 0.309 0.000 2.436 102 H HA 0.010 4.565 4.556 -0.000 0.000 0.294 102 H C 2.411 177.898 175.328 0.265 0.000 1.048 102 H CA 1.398 57.604 56.048 0.263 0.000 1.353 102 H CB -0.370 29.461 29.762 0.116 0.000 1.414 102 H HN 0.306 nan 8.280 nan 0.000 0.536 103 R N 0.815 121.449 120.500 0.222 0.000 2.066 103 R HA -0.095 4.244 4.340 -0.000 0.000 0.232 103 R C 1.754 178.148 176.300 0.157 0.000 1.131 103 R CA 1.136 57.306 56.100 0.116 0.000 0.955 103 R CB 0.182 30.473 30.300 -0.015 0.000 0.851 103 R HN 0.147 nan 8.270 nan 0.000 0.432 104 N N 0.369 119.196 118.700 0.213 0.000 2.223 104 N HA -0.187 4.553 4.740 -0.000 0.000 0.185 104 N C 1.388 177.055 175.510 0.261 0.000 1.016 104 N CA 1.078 54.270 53.050 0.238 0.000 0.863 104 N CB -0.417 38.238 38.487 0.279 0.000 0.983 104 N HN 0.236 nan 8.380 nan 0.000 0.429 105 F N 1.467 121.450 119.950 0.055 0.000 2.171 105 F HA -0.015 4.512 4.527 -0.000 0.000 0.300 105 F C 1.837 177.554 175.800 -0.138 0.000 1.090 105 F CA 0.995 58.820 58.000 -0.292 0.000 1.293 105 F CB -0.422 38.268 39.000 -0.517 0.000 1.013 105 F HN -0.063 nan 8.300 nan 0.000 0.486 106 L N -0.242 120.751 121.223 -0.383 0.000 2.093 106 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 106 L C 2.499 179.200 176.870 -0.281 0.000 1.085 106 L CA 0.949 55.513 54.840 -0.460 0.000 0.755 106 L CB -0.690 41.294 42.059 -0.125 0.000 0.904 106 L HN 0.224 nan 8.230 nan 0.000 0.435 107 L N -0.473 120.681 121.223 -0.114 0.000 2.093 107 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 107 L C 2.851 179.679 176.870 -0.070 0.000 1.085 107 L CA 1.029 55.842 54.840 -0.045 0.000 0.755 107 L CB -0.664 41.410 42.059 0.026 0.000 0.904 107 L HN 0.221 nan 8.230 nan 0.000 0.435 108 A N -0.024 122.759 122.820 -0.061 0.000 1.969 108 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 108 A C 2.269 179.770 177.584 -0.138 0.000 1.169 108 A CA 1.375 53.397 52.037 -0.024 0.000 0.635 108 A CB -0.579 18.498 19.000 0.129 0.000 0.810 108 A HN 0.394 nan 8.150 nan 0.000 0.445 109 L N -0.514 120.515 121.223 -0.323 0.000 2.056 109 L HA -0.070 4.269 4.340 -0.000 0.000 0.207 109 L C 2.240 178.926 176.870 -0.308 0.000 1.078 109 L CA 1.396 55.991 54.840 -0.409 0.000 0.749 109 L CB -0.201 41.435 42.059 -0.704 0.000 0.901 109 L HN 0.408 nan 8.230 nan 0.000 0.433 110 I N -0.434 119.987 120.570 -0.249 0.000 2.252 110 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 110 I C 2.420 178.446 176.117 -0.152 0.000 1.102 110 I CA 0.836 62.020 61.300 -0.194 0.000 1.385 110 I CB -0.361 37.558 38.000 -0.135 0.000 1.064 110 I HN 0.297 nan 8.210 nan 0.000 0.414 111 E N 0.601 120.734 120.200 -0.112 0.000 2.046 111 E HA -0.214 4.136 4.350 -0.000 0.000 0.190 111 E C 2.162 178.716 176.600 -0.076 0.000 0.982 111 E CA 0.894 57.248 56.400 -0.077 0.000 0.800 111 E CB -0.306 29.370 29.700 -0.040 0.000 0.756 111 E HN 0.269 nan 8.360 nan 0.000 0.449 112 R N 1.348 121.798 120.500 -0.084 0.000 2.083 112 R HA -0.064 4.275 4.340 -0.000 0.000 0.237 112 R C 2.175 178.421 176.300 -0.090 0.000 1.137 112 R CA 1.282 57.340 56.100 -0.071 0.000 0.951 112 R CB -0.724 29.534 30.300 -0.069 0.000 0.851 112 R HN 0.160 nan 8.270 nan 0.000 0.434 113 L N 0.367 121.503 121.223 -0.144 0.000 2.599 113 L HA 0.105 4.445 4.340 -0.000 0.000 0.230 113 L C 0.166 176.967 176.870 -0.115 0.000 1.141 113 L CA 0.435 55.191 54.840 -0.140 0.000 0.877 113 L CB -0.458 41.470 42.059 -0.217 0.000 1.009 113 L HN 0.309 nan 8.230 nan 0.000 0.447 114 D N 1.319 121.652 120.400 -0.112 0.000 2.697 114 D HA -0.211 4.429 4.640 -0.000 0.000 0.235 114 D C -0.157 176.066 176.300 -0.129 0.000 1.167 114 D CA 0.488 54.425 54.000 -0.104 0.000 0.656 114 D CB -0.847 39.909 40.800 -0.074 0.000 1.025 114 D HN 0.165 nan 8.370 nan 0.000 0.419 115 L N 0.819 121.941 121.223 -0.169 0.000 2.380 115 L HA 0.419 4.759 4.340 -0.000 0.000 0.273 115 L C 1.374 178.098 176.870 -0.244 0.000 1.138 115 L CA 0.017 54.736 54.840 -0.202 0.000 0.832 115 L CB 0.827 42.744 42.059 -0.235 0.000 1.124 115 L HN 0.078 nan 8.230 nan 0.000 0.454 116 R N 2.024 122.390 120.500 -0.224 0.000 2.799 116 R HA 0.322 4.662 4.340 -0.000 0.000 0.270 116 R C -0.537 175.626 176.300 -0.228 0.000 1.010 116 R CA -1.119 54.843 56.100 -0.230 0.000 0.916 116 R CB 1.461 31.665 30.300 -0.159 0.000 1.228 116 R HN 0.636 nan 8.270 nan 0.000 0.469 117 N N 0.897 119.467 118.700 -0.217 0.000 2.714 117 N HA -0.188 4.552 4.740 -0.000 0.000 0.253 117 N C -0.652 174.701 175.510 -0.262 0.000 1.024 117 N CA 0.856 53.784 53.050 -0.203 0.000 0.726 117 N CB -1.097 37.292 38.487 -0.163 0.000 0.908 117 N HN 0.450 nan 8.380 nan 0.000 0.542 118 I N 0.625 121.011 120.570 -0.307 0.000 2.395 118 I HA 0.084 4.254 4.170 -0.000 0.000 0.289 118 I C 0.812 176.788 176.117 -0.235 0.000 1.023 118 I CA 0.067 61.173 61.300 -0.324 0.000 1.350 118 I CB 1.114 38.842 38.000 -0.453 0.000 1.409 118 I HN -0.094 nan 8.210 nan 0.000 0.507 119 T N 7.488 121.790 114.554 -0.420 0.000 2.770 119 T HA 0.311 4.661 4.350 -0.000 0.000 0.297 119 T C -0.296 174.289 174.700 -0.192 0.000 0.997 119 T CA -0.389 61.451 62.100 -0.433 0.000 0.949 119 T CB 0.605 68.800 68.868 -1.121 0.000 0.941 119 T HN 0.196 nan 8.240 nan 0.000 0.457 120 L N 6.210 127.468 121.223 0.058 0.000 2.313 120 L HA 0.435 4.775 4.340 -0.000 0.000 0.282 120 L C -0.625 176.299 176.870 0.089 0.000 1.092 120 L CA 0.062 54.966 54.840 0.107 0.000 0.831 120 L CB 0.478 42.649 42.059 0.186 0.000 1.159 120 L HN 0.379 nan 8.230 nan 0.000 0.442 121 V N 6.668 126.622 119.914 0.066 0.000 2.350 121 V HA 0.589 4.709 4.120 -0.000 0.000 0.285 121 V C -0.154 176.007 176.094 0.112 0.000 1.014 121 V CA -0.455 61.915 62.300 0.117 0.000 0.831 121 V CB 1.322 33.211 31.823 0.110 0.000 1.000 121 V HN 0.653 nan 8.190 nan 0.000 0.433 122 V N 2.107 122.093 119.914 0.120 0.000 3.102 122 V HA 0.903 5.023 4.120 -0.000 0.000 0.312 122 V C -0.961 175.160 176.094 0.044 0.000 1.135 122 V CA -0.533 61.823 62.300 0.093 0.000 1.022 122 V CB 2.209 34.028 31.823 -0.007 0.000 1.056 122 V HN 0.846 nan 8.190 nan 0.000 0.436 123 Q N 0.930 120.708 119.800 -0.037 0.000 2.503 123 Q HA 0.274 4.613 4.340 -0.000 0.000 0.268 123 Q C -0.505 175.285 176.000 -0.349 0.000 0.982 123 Q CA 0.500 56.193 55.803 -0.183 0.000 0.907 123 Q CB 2.394 31.055 28.738 -0.129 0.000 1.467 123 Q HN 1.224 nan 8.270 nan 0.000 0.394 124 D N 1.339 121.401 120.400 -0.564 0.000 3.452 124 D HA -0.292 4.348 4.640 -0.000 0.000 0.164 124 D C 0.295 175.735 176.300 -1.434 0.000 1.074 124 D CA 2.741 56.212 54.000 -0.881 0.000 1.069 124 D CB -1.040 39.457 40.800 -0.504 0.000 0.527 124 D HN 0.687 nan 8.370 nan 0.000 0.558 125 W N 0.194 120.796 121.300 -1.163 0.000 2.392 125 W HA 0.092 4.752 4.660 -0.000 0.000 0.279 125 W C 2.507 178.703 176.519 -0.537 0.000 1.225 125 W CA 1.062 57.783 57.345 -1.039 0.000 1.233 125 W CB -0.580 28.145 29.460 -1.225 0.000 1.122 125 W HN 0.431 nan 8.180 nan 0.000 0.561 126 G N -0.177 108.549 108.800 -0.124 0.000 2.448 126 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.219 126 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.219 126 G C 1.671 176.573 174.900 0.004 0.000 1.127 126 G CA 1.154 46.303 45.100 0.082 0.000 0.766 126 G HN 0.408 nan 8.290 nan 0.000 0.552 127 G N 0.253 108.947 108.800 -0.177 0.000 2.441 127 G HA2 0.065 4.025 3.960 -0.000 0.000 0.212 127 G HA3 0.065 4.025 3.960 -0.000 0.000 0.212 127 G C 1.509 176.419 174.900 0.016 0.000 1.164 127 G CA 0.407 45.427 45.100 -0.134 0.000 0.811 127 G HN 0.223 nan 8.290 nan 0.000 0.535 128 F N 1.127 120.988 119.950 -0.148 0.000 2.120 128 F HA 0.010 4.537 4.527 0.000 0.000 0.300 128 F C 2.518 178.408 175.800 0.149 0.000 1.095 128 F CA 0.491 58.432 58.000 -0.100 0.000 1.249 128 F CB -1.044 37.720 39.000 -0.393 0.000 0.995 128 F HN 0.054 nan 8.300 nan 0.000 0.480 129 L N -0.966 120.444 121.223 0.311 0.000 2.102 129 L HA 0.063 4.402 4.340 -0.000 0.000 0.202 129 L C 2.816 179.766 176.870 0.134 0.000 1.076 129 L CA 1.114 56.045 54.840 0.152 0.000 0.761 129 L CB -1.365 40.783 42.059 0.147 0.000 0.921 129 L HN 0.170 nan 8.230 nan 0.000 0.444 130 G N 0.349 109.226 108.800 0.128 0.000 2.440 130 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 130 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 130 G C 1.567 176.495 174.900 0.048 0.000 1.154 130 G CA 0.636 45.779 45.100 0.071 0.000 0.767 130 G HN 0.236 nan 8.290 nan 0.000 0.552 131 L N 1.334 122.619 121.223 0.102 0.000 2.450 131 L HA -0.021 4.319 4.340 -0.000 0.000 0.224 131 L C 2.873 179.923 176.870 0.300 0.000 1.149 131 L CA 1.408 56.399 54.840 0.253 0.000 0.816 131 L CB -0.371 41.752 42.059 0.107 0.000 0.932 131 L HN 0.451 nan 8.230 nan 0.000 0.449 132 T N -4.395 110.239 114.554 0.132 0.000 3.086 132 T HA 0.143 4.493 4.350 -0.000 0.000 0.250 132 T C 1.614 176.228 174.700 -0.143 0.000 1.074 132 T CA -0.099 62.031 62.100 0.050 0.000 0.988 132 T CB 0.055 69.058 68.868 0.225 0.000 0.988 132 T HN 0.184 nan 8.240 nan 0.000 0.530 133 L N 0.656 121.742 121.223 -0.230 0.000 2.044 133 L HA 0.146 4.485 4.340 -0.000 0.000 0.205 133 L C -0.411 176.070 176.870 -0.648 0.000 1.075 133 L CA 0.781 55.425 54.840 -0.327 0.000 0.747 133 L CB -1.613 40.310 42.059 -0.227 0.000 0.903 133 L HN 0.154 nan 8.230 nan 0.000 0.435 134 P HA -0.248 nan 4.420 nan 0.000 0.216 134 P C 1.910 178.627 177.300 -0.971 0.000 1.157 134 P CA 1.858 64.154 63.100 -1.340 0.000 0.880 134 P CB -0.192 30.619 31.700 -1.482 0.000 0.791 135 M N -2.335 116.482 119.600 -1.304 0.000 2.346 135 M HA -0.058 4.422 4.480 -0.000 0.000 0.263 135 M C 1.846 177.977 176.300 -0.281 0.000 1.064 135 M CA 2.365 57.196 55.300 -0.781 0.000 1.083 135 M CB -0.985 31.265 32.600 -0.584 0.000 1.399 135 M HN -0.187 nan 8.290 nan 0.000 0.435 136 A N -0.439 122.246 122.820 -0.226 0.000 2.123 136 A HA -0.002 4.317 4.320 -0.000 0.000 0.214 136 A C 0.684 178.264 177.584 -0.006 0.000 1.152 136 A CA 1.029 53.023 52.037 -0.073 0.000 0.728 136 A CB 0.049 19.025 19.000 -0.040 0.000 0.814 136 A HN 0.616 nan 8.150 nan 0.000 0.464 137 D N -1.846 118.571 120.400 0.028 0.000 3.036 137 D HA 0.113 4.752 4.640 -0.000 0.000 0.244 137 D C -2.311 174.114 176.300 0.208 0.000 1.337 137 D CA -0.744 53.319 54.000 0.105 0.000 0.829 137 D CB 0.874 41.744 40.800 0.117 0.000 1.478 137 D HN 0.031 nan 8.370 nan 0.000 0.570 138 P HA -0.192 nan 4.420 nan 0.000 0.216 138 P C 1.468 178.912 177.300 0.240 0.000 1.153 138 P CA 1.149 64.404 63.100 0.257 0.000 0.858 138 P CB 0.081 31.930 31.700 0.248 0.000 0.789 139 S N -0.011 115.760 115.700 0.118 0.000 2.440 139 S HA -0.126 4.344 4.470 -0.000 0.000 0.238 139 S C 2.030 176.625 174.600 -0.009 0.000 1.010 139 S CA 0.756 58.983 58.200 0.045 0.000 0.972 139 S CB -0.985 62.220 63.200 0.008 0.000 0.774 139 S HN 0.174 nan 8.310 nan 0.000 0.501 140 R N -0.312 120.161 120.500 -0.046 0.000 2.193 140 R HA 0.238 4.578 4.340 -0.000 0.000 0.213 140 R C -0.520 175.501 176.300 -0.465 0.000 1.055 140 R CA 0.379 56.304 56.100 -0.292 0.000 0.995 140 R CB -0.070 29.951 30.300 -0.465 0.000 0.893 140 R HN 0.426 nan 8.270 nan 0.000 0.459 141 F N 0.507 120.478 119.950 0.035 0.000 2.415 141 F HA 0.254 4.781 4.527 -0.000 0.000 0.348 141 F C 1.330 177.210 175.800 0.135 0.000 1.119 141 F CA -0.462 57.604 58.000 0.110 0.000 1.069 141 F CB 1.584 40.710 39.000 0.209 0.000 1.124 141 F HN -0.273 nan 8.300 nan 0.000 0.472 142 K N 2.581 123.097 120.400 0.193 0.000 2.325 142 K HA 0.341 4.661 4.320 -0.000 0.000 0.203 142 K C 0.301 176.948 176.600 0.078 0.000 1.128 142 K CA 0.318 56.618 56.287 0.022 0.000 0.931 142 K CB 0.650 33.073 32.500 -0.128 0.000 1.125 142 K HN 0.629 nan 8.250 nan 0.000 0.487 143 R N -0.077 120.519 120.500 0.159 0.000 2.905 143 R HA 0.494 4.834 4.340 -0.000 0.000 0.260 143 R C -1.686 174.833 176.300 0.366 0.000 1.086 143 R CA -1.004 55.198 56.100 0.171 0.000 0.978 143 R CB 1.619 31.604 30.300 -0.524 0.000 1.215 143 R HN 0.054 nan 8.270 nan 0.000 0.480 144 L N 0.948 122.409 121.223 0.397 0.000 2.493 144 L HA 0.546 4.886 4.340 -0.000 0.000 0.265 144 L C -1.732 175.380 176.870 0.404 0.000 0.954 144 L CA -0.242 54.767 54.840 0.281 0.000 0.844 144 L CB 1.962 44.039 42.059 0.031 0.000 1.302 144 L HN 0.564 nan 8.230 nan 0.000 0.405 145 I N 6.427 127.191 120.570 0.324 0.000 2.411 145 I HA 0.460 4.629 4.170 -0.000 0.000 0.284 145 I C -0.718 175.505 176.117 0.176 0.000 1.012 145 I CA -0.377 61.145 61.300 0.369 0.000 1.119 145 I CB 1.713 39.969 38.000 0.426 0.000 1.261 145 I HN 0.567 nan 8.210 nan 0.000 0.448 146 I N 7.316 127.932 120.570 0.077 0.000 2.406 146 I HA 0.534 4.703 4.170 -0.000 0.000 0.290 146 I C -0.992 175.085 176.117 -0.067 0.000 0.999 146 I CA -0.448 60.818 61.300 -0.057 0.000 1.124 146 I CB 1.169 39.045 38.000 -0.206 0.000 1.289 146 I HN 0.598 nan 8.210 nan 0.000 0.441 147 M N 5.505 125.064 119.600 -0.067 0.000 2.535 147 M HA 0.395 4.875 4.480 -0.000 0.000 0.314 147 M C -0.303 175.890 176.300 -0.178 0.000 1.153 147 M CA -0.877 54.366 55.300 -0.095 0.000 0.924 147 M CB 1.723 34.309 32.600 -0.024 0.000 1.710 147 M HN 0.464 nan 8.290 nan 0.000 0.451 148 N N 2.162 120.738 118.700 -0.208 0.000 2.998 148 N HA -0.026 4.714 4.740 -0.000 0.000 0.310 148 N C -1.072 174.264 175.510 -0.291 0.000 1.111 148 N CA 0.797 53.700 53.050 -0.246 0.000 0.815 148 N CB -0.588 37.751 38.487 -0.248 0.000 0.986 148 N HN 0.796 nan 8.380 nan 0.000 0.616 149 A N -0.324 122.332 122.820 -0.273 0.000 2.540 149 A HA 0.813 5.133 4.320 -0.000 0.000 0.291 149 A C -0.343 177.078 177.584 -0.271 0.000 1.083 149 A CA -0.267 51.621 52.037 -0.248 0.000 0.650 149 A CB 0.667 19.491 19.000 -0.292 0.000 1.292 149 A HN 1.103 nan 8.150 nan 0.000 0.435 150 C N -1.619 117.558 119.300 -0.204 0.000 3.230 150 C HA 0.819 5.279 4.460 -0.000 0.000 0.376 150 C C -1.548 173.147 174.990 -0.492 0.000 1.956 150 C CA -0.870 57.757 59.018 -0.652 0.000 1.141 150 C CB -0.006 26.915 27.740 -1.365 0.000 2.302 150 C HN 1.021 nan 8.230 nan 0.000 0.422 151 L N 1.433 122.211 121.223 -0.742 0.000 2.329 151 L HA 0.511 4.851 4.340 -0.000 0.000 0.279 151 L C 0.350 177.032 176.870 -0.314 0.000 1.014 151 L CA -0.559 54.097 54.840 -0.308 0.000 0.814 151 L CB 1.710 43.748 42.059 -0.036 0.000 1.257 151 L HN 0.605 nan 8.230 nan 0.000 0.424 152 M N 2.447 121.844 119.600 -0.337 0.000 3.759 152 M HA 0.084 4.564 4.480 -0.000 0.000 0.190 152 M C 0.477 176.665 176.300 -0.187 0.000 1.478 152 M CA 0.264 55.353 55.300 -0.353 0.000 1.691 152 M CB -1.006 31.344 32.600 -0.416 0.000 1.113 152 M HN 0.626 nan 8.290 nan 0.000 0.542 153 T N 0.178 114.698 114.554 -0.057 0.000 2.814 153 T HA 0.196 4.546 4.350 -0.000 0.000 0.284 153 T C 0.173 174.850 174.700 -0.038 0.000 0.998 153 T CA -0.641 61.445 62.100 -0.023 0.000 0.935 153 T CB 0.925 69.827 68.868 0.056 0.000 1.167 153 T HN 0.620 nan 8.240 nan 0.000 0.545 154 D N 0.820 121.198 120.400 -0.037 0.000 2.358 154 D HA 0.170 4.810 4.640 -0.000 0.000 0.244 154 D C -1.977 174.293 176.300 -0.050 0.000 1.163 154 D CA -1.510 52.462 54.000 -0.047 0.000 0.945 154 D CB 0.678 41.454 40.800 -0.039 0.000 1.152 154 D HN 0.219 nan 8.370 nan 0.000 0.451 155 P HA -0.125 nan 4.420 nan 0.000 0.218 155 P C 1.605 178.864 177.300 -0.068 0.000 1.148 155 P CA 0.634 63.693 63.100 -0.068 0.000 0.822 155 P CB 0.212 31.873 31.700 -0.064 0.000 0.784 156 V N -0.843 119.038 119.914 -0.055 0.000 2.323 156 V HA -0.190 3.930 4.120 -0.000 0.000 0.244 156 V C 2.302 178.360 176.094 -0.061 0.000 1.041 156 V CA 2.391 64.660 62.300 -0.051 0.000 1.025 156 V CB -1.810 29.991 31.823 -0.037 0.000 0.656 156 V HN 0.154 nan 8.190 nan 0.000 0.451 157 T N -0.801 113.719 114.554 -0.057 0.000 2.708 157 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 157 T C 0.890 175.524 174.700 -0.111 0.000 1.037 157 T CA 1.193 63.257 62.100 -0.059 0.000 1.146 157 T CB -0.119 68.731 68.868 -0.031 0.000 0.865 157 T HN 0.330 nan 8.240 nan 0.000 0.435 158 Q N 0.226 119.932 119.800 -0.156 0.000 2.786 158 Q HA 0.214 4.553 4.340 -0.000 0.000 0.240 158 Q C -2.150 173.676 176.000 -0.290 0.000 0.928 158 Q CA -1.666 53.935 55.803 -0.336 0.000 0.721 158 Q CB 2.038 30.414 28.738 -0.603 0.000 1.318 158 Q HN 0.250 nan 8.270 nan 0.000 0.474 159 P HA -0.164 nan 4.420 nan 0.000 0.219 159 P C 0.958 178.193 177.300 -0.108 0.000 1.146 159 P CA 1.186 64.207 63.100 -0.131 0.000 0.808 159 P CB 0.373 32.013 31.700 -0.099 0.000 0.779 160 A N -0.437 122.272 122.820 -0.186 0.000 2.019 160 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 160 A C 1.576 179.302 177.584 0.236 0.000 1.164 160 A CA 1.058 53.070 52.037 -0.042 0.000 0.644 160 A CB -1.429 17.497 19.000 -0.123 0.000 0.805 160 A HN 0.070 nan 8.150 nan 0.000 0.449 161 F N -0.255 119.711 119.950 0.028 0.000 2.731 161 F HA 0.254 4.781 4.527 -0.000 0.000 0.304 161 F C 1.753 177.529 175.800 -0.040 0.000 1.133 161 F CA 0.071 58.101 58.000 0.051 0.000 1.380 161 F CB -0.560 38.408 39.000 -0.053 0.000 1.079 161 F HN 0.147 nan 8.300 nan 0.000 0.550 162 S N -1.101 114.613 115.700 0.023 0.000 2.769 162 S HA 0.270 4.740 4.470 -0.000 0.000 0.258 162 S C 2.107 176.528 174.600 -0.299 0.000 1.080 162 S CA 0.378 58.432 58.200 -0.242 0.000 0.943 162 S CB -0.023 63.087 63.200 -0.151 0.000 0.893 162 S HN 0.176 nan 8.310 nan 0.000 0.490 163 A N 2.109 124.869 122.820 -0.100 0.000 1.892 163 A HA -0.142 4.177 4.320 -0.000 0.000 0.218 163 A C 1.851 179.408 177.584 -0.046 0.000 1.188 163 A CA 2.163 54.170 52.037 -0.048 0.000 0.631 163 A CB -1.250 17.765 19.000 0.026 0.000 0.822 163 A HN 0.686 nan 8.150 nan 0.000 0.447 164 F N 0.138 120.078 119.950 -0.016 0.000 2.307 164 F HA -0.097 4.429 4.527 -0.000 0.000 0.301 164 F C 1.672 177.490 175.800 0.030 0.000 1.076 164 F CA 1.145 59.144 58.000 -0.002 0.000 1.383 164 F CB -1.132 37.845 39.000 -0.037 0.000 1.055 164 F HN -0.009 nan 8.300 nan 0.000 0.526 165 V N 1.337 120.780 119.914 -0.785 0.000 2.287 165 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 165 V C 2.661 178.798 176.094 0.072 0.000 1.053 165 V CA 2.647 64.683 62.300 -0.441 0.000 1.027 165 V CB -1.333 30.169 31.823 -0.535 0.000 0.646 165 V HN 0.709 nan 8.190 nan 0.000 0.447 166 T N -3.593 110.961 114.554 -0.001 0.000 3.040 166 T HA 0.139 4.489 4.350 -0.000 0.000 0.252 166 T C 0.722 175.466 174.700 0.074 0.000 1.064 166 T CA 0.159 62.290 62.100 0.051 0.000 1.110 166 T CB 0.223 69.099 68.868 0.013 0.000 0.921 166 T HN 0.488 nan 8.240 nan 0.000 0.480 167 Q N 1.540 121.390 119.800 0.082 0.000 2.359 167 Q HA 0.471 4.811 4.340 -0.000 0.000 0.274 167 Q C -2.923 173.163 176.000 0.143 0.000 1.074 167 Q CA -2.487 53.374 55.803 0.097 0.000 0.810 167 Q CB 3.051 31.827 28.738 0.064 0.000 1.342 167 Q HN 0.196 nan 8.270 nan 0.000 0.427 168 P HA 0.111 nan 4.420 nan 0.000 0.276 168 P C -0.280 177.096 177.300 0.126 0.000 1.252 168 P CA -0.009 63.160 63.100 0.114 0.000 0.802 168 P CB 0.958 32.722 31.700 0.106 0.000 1.035 169 A N 1.572 124.446 122.820 0.089 0.000 1.972 169 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 169 A C 1.397 179.046 177.584 0.109 0.000 1.169 169 A CA 2.036 54.118 52.037 0.077 0.000 0.635 169 A CB -1.275 17.746 19.000 0.036 0.000 0.810 169 A HN 0.673 nan 8.150 nan 0.000 0.446 170 D N -0.970 119.505 120.400 0.124 0.000 2.325 170 D HA 0.241 4.880 4.640 -0.000 0.000 0.225 170 D C 0.994 177.480 176.300 0.309 0.000 1.096 170 D CA 0.704 54.805 54.000 0.169 0.000 0.844 170 D CB -0.456 40.394 40.800 0.082 0.000 0.925 170 D HN 0.269 nan 8.370 nan 0.000 0.513 171 G N 0.253 109.235 108.800 0.303 0.000 3.380 171 G HA2 0.112 4.072 3.960 -0.000 0.000 0.188 171 G HA3 0.112 4.072 3.960 -0.000 0.000 0.188 171 G C 0.572 175.700 174.900 0.378 0.000 1.892 171 G CA -0.273 45.048 45.100 0.369 0.000 0.912 171 G HN 0.139 nan 8.290 nan 0.000 0.609 172 F N 1.607 121.670 119.950 0.187 0.000 2.216 172 F HA -0.014 4.513 4.527 -0.000 0.000 0.300 172 F C 2.853 178.757 175.800 0.174 0.000 1.085 172 F CA 2.139 60.215 58.000 0.128 0.000 1.326 172 F CB -0.437 38.690 39.000 0.212 0.000 1.027 172 F HN 0.206 nan 8.300 nan 0.000 0.497 173 T N 0.522 115.129 114.554 0.089 0.000 2.720 173 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 173 T C 2.217 176.941 174.700 0.040 0.000 1.037 173 T CA 1.584 63.684 62.100 -0.000 0.000 1.144 173 T CB -0.772 68.143 68.868 0.079 0.000 0.864 173 T HN 0.374 nan 8.240 nan 0.000 0.444 174 A N 0.066 122.993 122.820 0.178 0.000 1.897 174 A HA -0.021 4.299 4.320 -0.000 0.000 0.215 174 A C 2.073 179.886 177.584 0.382 0.000 1.181 174 A CA 1.213 53.446 52.037 0.327 0.000 0.620 174 A CB -0.951 18.319 19.000 0.450 0.000 0.821 174 A HN 0.537 nan 8.150 nan 0.000 0.443 175 Y N 0.714 120.996 120.300 -0.030 0.000 2.097 175 Y HA -0.256 4.294 4.550 -0.000 0.000 0.282 175 Y C 2.452 178.242 175.900 -0.185 0.000 1.152 175 Y CA 2.458 60.292 58.100 -0.444 0.000 1.136 175 Y CB -0.258 37.741 38.460 -0.768 0.000 0.975 175 Y HN 0.329 nan 8.280 nan 0.000 0.498 176 K N -1.209 119.104 120.400 -0.144 0.000 2.057 176 K HA -0.287 4.033 4.320 -0.000 0.000 0.207 176 K C 2.202 178.798 176.600 -0.006 0.000 1.049 176 K CA 1.725 57.896 56.287 -0.194 0.000 0.931 176 K CB -0.755 31.381 32.500 -0.608 0.000 0.714 176 K HN 0.445 nan 8.250 nan 0.000 0.440 177 Y N 2.211 122.480 120.300 -0.051 0.000 2.128 177 Y HA -0.271 4.279 4.550 -0.000 0.000 0.284 177 Y C 1.549 177.483 175.900 0.058 0.000 1.154 177 Y CA 2.253 60.362 58.100 0.015 0.000 1.149 177 Y CB -0.293 38.194 38.460 0.044 0.000 0.976 177 Y HN 0.235 nan 8.280 nan 0.000 0.505 178 D N -0.067 120.430 120.400 0.163 0.000 2.218 178 D HA -0.157 4.483 4.640 -0.000 0.000 0.204 178 D C 2.079 178.380 176.300 0.003 0.000 0.976 178 D CA 1.523 55.616 54.000 0.156 0.000 0.853 178 D CB -0.232 40.861 40.800 0.488 0.000 0.939 178 D HN 0.430 nan 8.370 nan 0.000 0.481 179 L N -0.136 121.039 121.223 -0.081 0.000 2.253 179 L HA 0.009 4.349 4.340 -0.000 0.000 0.205 179 L C 2.243 179.019 176.870 -0.157 0.000 1.078 179 L CA 0.380 55.100 54.840 -0.200 0.000 0.805 179 L CB -0.052 41.864 42.059 -0.238 0.000 0.963 179 L HN -0.002 nan 8.230 nan 0.000 0.459 180 V N -4.295 115.544 119.914 -0.126 0.000 3.506 180 V HA 0.005 4.125 4.120 -0.000 0.000 0.263 180 V C 2.130 178.136 176.094 -0.147 0.000 1.203 180 V CA 1.151 63.386 62.300 -0.110 0.000 1.133 180 V CB -0.489 31.305 31.823 -0.049 0.000 0.802 180 V HN 0.515 nan 8.190 nan 0.000 0.459 181 T N -1.542 112.864 114.554 -0.247 0.000 2.953 181 T HA 0.268 4.618 4.350 -0.000 0.000 0.247 181 T C -1.058 173.522 174.700 -0.200 0.000 1.029 181 T CA 0.163 62.092 62.100 -0.284 0.000 1.144 181 T CB -1.614 66.889 68.868 -0.609 0.000 0.870 181 T HN 0.511 nan 8.240 nan 0.000 0.446 182 P HA 0.234 nan 4.420 nan 0.000 0.262 182 P C 0.890 178.140 177.300 -0.085 0.000 1.199 182 P CA 0.100 63.134 63.100 -0.111 0.000 0.763 182 P CB 0.986 32.635 31.700 -0.085 0.000 0.790 183 S N 1.019 116.683 115.700 -0.060 0.000 2.382 183 S HA -0.132 4.338 4.470 -0.000 0.000 0.228 183 S C 0.833 175.408 174.600 -0.042 0.000 1.027 183 S CA 0.878 59.050 58.200 -0.047 0.000 0.991 183 S CB -0.281 62.900 63.200 -0.031 0.000 0.823 183 S HN 0.511 nan 8.310 nan 0.000 0.469 184 D N 1.279 121.658 120.400 -0.035 0.000 2.479 184 D HA 0.310 4.950 4.640 -0.000 0.000 0.247 184 D C -1.108 175.173 176.300 -0.032 0.000 1.119 184 D CA -0.563 53.421 54.000 -0.027 0.000 0.922 184 D CB 0.710 41.502 40.800 -0.013 0.000 1.014 184 D HN 0.218 nan 8.370 nan 0.000 0.510 185 L N 3.817 125.007 121.223 -0.055 0.000 2.361 185 L HA 0.275 4.615 4.340 -0.000 0.000 0.278 185 L C -0.112 176.732 176.870 -0.042 0.000 1.113 185 L CA 0.137 54.936 54.840 -0.069 0.000 0.849 185 L CB 0.365 42.341 42.059 -0.138 0.000 1.155 185 L HN 0.179 nan 8.230 nan 0.000 0.452 186 R N 6.201 126.703 120.500 0.003 0.000 2.312 186 R HA 0.270 4.610 4.340 -0.000 0.000 0.310 186 R C 0.766 177.121 176.300 0.091 0.000 1.064 186 R CA -0.440 55.684 56.100 0.040 0.000 0.983 186 R CB 0.722 31.051 30.300 0.049 0.000 1.139 186 R HN 0.777 nan 8.270 nan 0.000 0.536 187 L N 1.725 122.996 121.223 0.080 0.000 2.265 187 L HA -0.211 4.128 4.340 -0.000 0.000 0.215 187 L C 1.783 178.791 176.870 0.230 0.000 1.117 187 L CA 1.142 56.070 54.840 0.147 0.000 0.782 187 L CB -0.273 41.860 42.059 0.123 0.000 0.914 187 L HN 0.634 nan 8.230 nan 0.000 0.441 188 D N -0.606 119.901 120.400 0.178 0.000 2.149 188 D HA -0.212 4.427 4.640 -0.000 0.000 0.201 188 D C 1.839 178.222 176.300 0.138 0.000 0.972 188 D CA 0.965 55.060 54.000 0.159 0.000 0.835 188 D CB -0.247 40.615 40.800 0.103 0.000 0.966 188 D HN 0.410 nan 8.370 nan 0.000 0.476 189 Q N -0.763 119.117 119.800 0.134 0.000 2.137 189 Q HA -0.021 4.319 4.340 -0.000 0.000 0.198 189 Q C 2.043 178.130 176.000 0.145 0.000 0.960 189 Q CA 0.640 56.509 55.803 0.110 0.000 0.847 189 Q CB -0.226 28.568 28.738 0.094 0.000 0.915 189 Q HN 0.291 nan 8.270 nan 0.000 0.448 190 F N 1.159 121.153 119.950 0.073 0.000 2.102 190 F HA -0.234 4.292 4.527 -0.001 0.000 0.298 190 F C 2.039 177.949 175.800 0.182 0.000 1.105 190 F CA 1.248 59.328 58.000 0.134 0.000 1.239 190 F CB 0.028 39.062 39.000 0.057 0.000 0.991 190 F HN 0.006 nan 8.300 nan 0.000 0.474 191 M N 0.296 120.024 119.600 0.214 0.000 2.229 191 M HA -0.155 4.325 4.480 -0.000 0.000 0.264 191 M C 2.024 178.316 176.300 -0.013 0.000 1.063 191 M CA 1.441 56.749 55.300 0.013 0.000 1.114 191 M CB -1.145 31.380 32.600 -0.125 0.000 1.387 191 M HN 0.177 nan 8.290 nan 0.000 0.420 192 K N -0.306 120.104 120.400 0.017 0.000 2.148 192 K HA -0.139 4.181 4.320 -0.000 0.000 0.204 192 K C 2.160 178.725 176.600 -0.059 0.000 1.050 192 K CA 0.922 57.210 56.287 0.001 0.000 0.942 192 K CB -0.009 32.500 32.500 0.015 0.000 0.724 192 K HN 0.277 nan 8.250 nan 0.000 0.446 193 R N -0.232 120.187 120.500 -0.136 0.000 2.062 193 R HA -0.101 4.239 4.340 -0.000 0.000 0.226 193 R C 1.308 177.334 176.300 -0.456 0.000 1.125 193 R CA 1.205 57.113 56.100 -0.320 0.000 0.966 193 R CB -0.152 29.895 30.300 -0.421 0.000 0.861 193 R HN 0.174 nan 8.270 nan 0.000 0.433 194 W N 0.017 121.174 121.300 -0.238 0.000 3.047 194 W HA 0.301 4.961 4.660 -0.001 0.000 0.250 194 W C 0.294 176.927 176.519 0.190 0.000 1.314 194 W CA 0.240 57.544 57.345 -0.069 0.000 1.540 194 W CB 0.585 29.921 29.460 -0.207 0.000 1.127 194 W HN 0.155 nan 8.180 nan 0.000 0.679 195 A N 0.658 123.615 122.820 0.229 0.000 3.300 195 A HA 0.286 4.606 4.320 -0.000 0.000 0.300 195 A C -1.631 176.022 177.584 0.116 0.000 1.099 195 A CA -0.807 51.373 52.037 0.239 0.000 0.846 195 A CB 0.125 19.225 19.000 0.166 0.000 1.255 195 A HN -0.105 nan 8.150 nan 0.000 0.519 196 P HA -0.181 nan 4.420 nan 0.000 0.224 196 P C 1.193 178.528 177.300 0.058 0.000 1.142 196 P CA 1.980 65.103 63.100 0.038 0.000 0.778 196 P CB -0.237 31.471 31.700 0.014 0.000 0.764 197 T N -3.902 110.709 114.554 0.095 0.000 3.107 197 T HA 0.162 4.512 4.350 -0.000 0.000 0.249 197 T C 0.934 175.654 174.700 0.034 0.000 1.096 197 T CA -0.228 61.909 62.100 0.061 0.000 1.012 197 T CB -0.541 68.363 68.868 0.059 0.000 0.977 197 T HN -0.019 nan 8.240 nan 0.000 0.527 198 L N 3.267 124.525 121.223 0.058 0.000 2.439 198 L HA 0.312 4.652 4.340 -0.000 0.000 0.269 198 L C 1.308 178.209 176.870 0.052 0.000 1.179 198 L CA -0.635 54.246 54.840 0.069 0.000 0.828 198 L CB 0.509 42.630 42.059 0.104 0.000 1.106 198 L HN 0.324 nan 8.230 nan 0.000 0.467 199 T N -1.962 112.624 114.554 0.052 0.000 2.788 199 T HA 0.096 4.445 4.350 -0.000 0.000 0.280 199 T C 0.856 175.583 174.700 0.044 0.000 0.984 199 T CA -0.630 61.493 62.100 0.038 0.000 0.972 199 T CB 1.443 70.330 68.868 0.032 0.000 1.039 199 T HN 0.609 nan 8.240 nan 0.000 0.530 200 E N 0.706 120.924 120.200 0.031 0.000 2.085 200 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 200 E C 2.291 178.907 176.600 0.027 0.000 0.994 200 E CA 1.839 58.255 56.400 0.028 0.000 0.801 200 E CB -0.945 28.766 29.700 0.018 0.000 0.743 200 E HN 0.782 nan 8.360 nan 0.000 0.453 201 A N 0.666 123.501 122.820 0.026 0.000 1.877 201 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 201 A C 2.059 179.652 177.584 0.014 0.000 1.186 201 A CA 1.844 53.894 52.037 0.022 0.000 0.620 201 A CB -0.660 18.360 19.000 0.033 0.000 0.822 201 A HN 0.353 nan 8.150 nan 0.000 0.443 202 E N -0.212 120.019 120.200 0.051 0.000 2.077 202 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 202 E C 2.274 178.856 176.600 -0.030 0.000 0.989 202 E CA 0.969 57.401 56.400 0.054 0.000 0.800 202 E CB -0.312 29.487 29.700 0.165 0.000 0.746 202 E HN 0.623 nan 8.360 nan 0.000 0.452 203 A N 0.944 123.814 122.820 0.082 0.000 1.933 203 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 203 A C 2.327 179.962 177.584 0.086 0.000 1.175 203 A CA 1.449 53.581 52.037 0.158 0.000 0.628 203 A CB -0.404 18.665 19.000 0.114 0.000 0.814 203 A HN 0.100 nan 8.150 nan 0.000 0.444 204 S N -0.292 115.408 115.700 -0.000 0.000 2.399 204 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 204 S C 2.222 176.763 174.600 -0.100 0.000 1.022 204 S CA 1.081 59.263 58.200 -0.030 0.000 0.983 204 S CB -0.384 62.794 63.200 -0.036 0.000 0.803 204 S HN 0.795 nan 8.310 nan 0.000 0.480 205 A N 0.073 122.730 122.820 -0.271 0.000 1.972 205 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 205 A C 1.708 179.122 177.584 -0.283 0.000 1.169 205 A CA 1.263 53.012 52.037 -0.481 0.000 0.635 205 A CB -0.727 17.427 19.000 -1.409 0.000 0.810 205 A HN 0.578 nan 8.150 nan 0.000 0.446 206 Y N -0.769 119.500 120.300 -0.052 0.000 2.516 206 Y HA 0.184 4.735 4.550 0.001 0.000 0.291 206 Y C 2.573 178.599 175.900 0.210 0.000 1.131 206 Y CA 0.413 58.615 58.100 0.171 0.000 1.281 206 Y CB -0.215 38.312 38.460 0.112 0.000 1.013 206 Y HN 0.329 nan 8.280 nan 0.000 0.554 207 A N -0.500 122.448 122.820 0.214 0.000 2.044 207 A HA 0.237 4.557 4.320 -0.000 0.000 0.213 207 A C 2.364 179.948 177.584 -0.000 0.000 1.169 207 A CA 0.805 52.947 52.037 0.176 0.000 0.724 207 A CB -0.809 18.245 19.000 0.091 0.000 0.840 207 A HN 0.289 nan 8.150 nan 0.000 0.463 208 A N 1.129 123.859 122.820 -0.149 0.000 1.927 208 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 208 A C 0.016 177.171 177.584 -0.715 0.000 1.185 208 A CA 2.215 54.007 52.037 -0.408 0.000 0.639 208 A CB -1.760 17.011 19.000 -0.381 0.000 0.820 208 A HN 0.439 nan 8.150 nan 0.000 0.451 209 P HA -0.032 nan 4.420 nan 0.000 0.228 209 P C -0.329 176.242 177.300 -1.215 0.000 1.151 209 P CA 0.782 63.218 63.100 -1.106 0.000 0.770 209 P CB -0.069 30.740 31.700 -1.486 0.000 0.786 210 F N -1.897 117.856 119.950 -0.327 0.000 2.443 210 F HA 0.375 4.902 4.527 0.000 0.000 0.369 210 F C -1.717 173.837 175.800 -0.410 0.000 1.090 210 F CA -2.563 55.240 58.000 -0.328 0.000 1.129 210 F CB 0.926 39.851 39.000 -0.125 0.000 1.367 210 F HN -0.182 nan 8.300 nan 0.000 0.465 211 P HA -0.115 nan 4.420 nan 0.000 0.215 211 P C -0.406 176.805 177.300 -0.148 0.000 1.153 211 P CA 1.625 64.469 63.100 -0.427 0.000 0.853 211 P CB 0.170 31.486 31.700 -0.639 0.000 0.788 212 D N -5.690 114.708 120.400 -0.004 0.000 2.664 212 D HA 0.110 4.749 4.640 -0.000 0.000 0.292 212 D C 0.717 177.138 176.300 0.201 0.000 1.214 212 D CA -0.631 53.441 54.000 0.121 0.000 0.932 212 D CB -0.404 40.472 40.800 0.127 0.000 1.420 212 D HN -0.332 nan 8.370 nan 0.000 0.471 213 T N -1.171 113.443 114.554 0.099 0.000 2.778 213 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 213 T C 1.665 176.399 174.700 0.056 0.000 1.050 213 T CA 2.531 64.657 62.100 0.045 0.000 1.137 213 T CB -0.805 68.061 68.868 -0.003 0.000 0.860 213 T HN 0.493 nan 8.240 nan 0.000 0.468 214 S N -0.811 114.939 115.700 0.082 0.000 2.507 214 S HA -0.031 4.439 4.470 -0.000 0.000 0.235 214 S C 1.389 175.951 174.600 -0.062 0.000 0.988 214 S CA 0.468 58.657 58.200 -0.018 0.000 0.944 214 S CB -0.673 62.478 63.200 -0.081 0.000 0.762 214 S HN 0.706 nan 8.310 nan 0.000 0.526 215 Y N 1.357 121.681 120.300 0.041 0.000 2.457 215 Y HA 0.355 4.905 4.550 0.000 0.000 0.263 215 Y C 1.910 177.893 175.900 0.140 0.000 1.164 215 Y CA -0.096 58.076 58.100 0.120 0.000 1.274 215 Y CB 0.054 38.629 38.460 0.192 0.000 1.097 215 Y HN 0.404 nan 8.280 nan 0.000 0.523 216 Q N -0.599 119.247 119.800 0.076 0.000 2.189 216 Q HA 0.299 4.639 4.340 -0.000 0.000 0.221 216 Q C 1.799 177.647 176.000 -0.254 0.000 0.848 216 Q CA 0.167 55.849 55.803 -0.202 0.000 1.007 216 Q CB 0.604 29.151 28.738 -0.319 0.000 1.116 216 Q HN 0.405 nan 8.270 nan 0.000 0.481 217 A N 0.627 123.331 122.820 -0.194 0.000 1.933 217 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 217 A C 2.094 179.295 177.584 -0.638 0.000 1.175 217 A CA 1.709 53.595 52.037 -0.252 0.000 0.628 217 A CB -0.722 18.251 19.000 -0.046 0.000 0.814 217 A HN 0.504 nan 8.150 nan 0.000 0.444 218 G N -0.691 107.528 108.800 -0.970 0.000 2.408 218 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.217 218 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.217 218 G C 1.453 175.949 174.900 -0.673 0.000 1.150 218 G CA 1.132 45.326 45.100 -1.511 0.000 0.776 218 G HN 0.311 nan 8.290 nan 0.000 0.542 219 V N 0.703 120.326 119.914 -0.486 0.000 2.427 219 V HA -0.132 3.987 4.120 -0.000 0.000 0.248 219 V C 2.842 178.878 176.094 -0.097 0.000 1.051 219 V CA 1.777 64.005 62.300 -0.120 0.000 1.048 219 V CB -0.427 31.181 31.823 -0.358 0.000 0.666 219 V HN 0.316 nan 8.190 nan 0.000 0.456 220 R N 0.023 120.398 120.500 -0.208 0.000 2.153 220 R HA -0.082 4.258 4.340 -0.000 0.000 0.218 220 R C 2.259 178.508 176.300 -0.085 0.000 1.072 220 R CA 0.828 56.848 56.100 -0.134 0.000 0.990 220 R CB -0.165 30.046 30.300 -0.149 0.000 0.889 220 R HN 0.291 nan 8.270 nan 0.000 0.452 221 K N 0.271 120.560 120.400 -0.185 0.000 2.186 221 K HA 0.001 4.321 4.320 -0.000 0.000 0.202 221 K C 1.458 178.056 176.600 -0.003 0.000 1.052 221 K CA 0.860 57.065 56.287 -0.136 0.000 0.965 221 K CB -0.128 32.207 32.500 -0.274 0.000 0.746 221 K HN -0.100 nan 8.250 nan 0.000 0.457 222 F N 1.402 121.323 119.950 -0.049 0.000 2.069 222 F HA -0.073 4.453 4.527 -0.001 0.000 0.298 222 F C -0.868 175.162 175.800 0.383 0.000 1.113 222 F CA 0.984 58.938 58.000 -0.077 0.000 1.214 222 F CB -1.468 37.391 39.000 -0.236 0.000 0.978 222 F HN 0.106 nan 8.300 nan 0.000 0.474 223 P HA -0.167 nan 4.420 nan 0.000 0.217 223 P C 1.300 178.938 177.300 0.563 0.000 1.150 223 P CA 1.968 65.451 63.100 0.638 0.000 0.832 223 P CB -0.104 31.820 31.700 0.373 0.000 0.787 224 K N -1.092 119.527 120.400 0.366 0.000 2.211 224 K HA -0.011 4.309 4.320 -0.000 0.000 0.203 224 K C 2.009 178.798 176.600 0.314 0.000 1.050 224 K CA 1.222 57.674 56.287 0.276 0.000 0.945 224 K CB -0.393 32.203 32.500 0.161 0.000 0.732 224 K HN 0.206 nan 8.250 nan 0.000 0.451 225 M N 0.210 120.065 119.600 0.425 0.000 2.419 225 M HA -0.091 4.389 4.480 -0.000 0.000 0.264 225 M C 1.916 178.530 176.300 0.523 0.000 1.082 225 M CA 0.823 56.419 55.300 0.494 0.000 1.119 225 M CB 0.200 33.160 32.600 0.599 0.000 1.398 225 M HN -0.078 nan 8.290 nan 0.000 0.453 226 V N -0.048 120.189 119.914 0.538 0.000 2.453 226 V HA -0.143 3.977 4.120 -0.000 0.000 0.247 226 V C 2.464 178.551 176.094 -0.012 0.000 1.048 226 V CA 1.882 64.276 62.300 0.157 0.000 1.049 226 V CB -0.745 31.093 31.823 0.025 0.000 0.672 226 V HN 0.476 nan 8.190 nan 0.000 0.457 227 A N -0.718 122.193 122.820 0.153 0.000 1.935 227 A HA -0.004 4.315 4.320 -0.000 0.000 0.214 227 A C 1.268 178.890 177.584 0.064 0.000 1.178 227 A CA 0.572 52.669 52.037 0.101 0.000 0.640 227 A CB -0.067 19.069 19.000 0.226 0.000 0.825 227 A HN 0.588 nan 8.150 nan 0.000 0.447 228 Q N 0.491 120.357 119.800 0.110 0.000 2.456 228 Q HA 0.421 4.761 4.340 -0.000 0.000 0.252 228 Q C -1.139 174.919 176.000 0.097 0.000 1.042 228 Q CA -0.079 55.775 55.803 0.084 0.000 0.766 228 Q CB 1.476 30.270 28.738 0.094 0.000 1.196 228 Q HN 0.398 nan 8.270 nan 0.000 0.504 229 R N 1.841 122.369 120.500 0.046 0.000 2.221 229 R HA 0.175 4.515 4.340 -0.000 0.000 0.327 229 R C -0.311 176.000 176.300 0.017 0.000 1.033 229 R CA -0.722 55.396 56.100 0.030 0.000 0.887 229 R CB 0.450 30.721 30.300 -0.048 0.000 1.057 229 R HN 0.573 nan 8.270 nan 0.000 0.455 230 D N 1.669 122.094 120.400 0.041 0.000 2.371 230 D HA -0.077 4.563 4.640 -0.000 0.000 0.242 230 D C 0.835 177.131 176.300 -0.007 0.000 1.218 230 D CA -0.502 53.519 54.000 0.034 0.000 0.945 230 D CB 0.717 41.561 40.800 0.074 0.000 1.137 230 D HN 0.260 nan 8.370 nan 0.000 0.464 231 Q N 0.603 120.406 119.800 0.006 0.000 2.096 231 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 231 Q C 1.996 177.987 176.000 -0.015 0.000 0.982 231 Q CA 2.529 58.329 55.803 -0.006 0.000 0.850 231 Q CB -0.813 27.931 28.738 0.010 0.000 0.901 231 Q HN 0.645 nan 8.270 nan 0.000 0.422 232 A N -0.471 122.356 122.820 0.013 0.000 1.908 232 A HA -0.229 4.090 4.320 -0.000 0.000 0.218 232 A C 2.508 180.051 177.584 -0.068 0.000 1.181 232 A CA 1.626 53.683 52.037 0.033 0.000 0.627 232 A CB -1.502 17.567 19.000 0.114 0.000 0.818 232 A HN 0.666 nan 8.150 nan 0.000 0.445 233 C N -0.360 118.811 119.300 -0.215 0.000 2.432 233 C HA -0.078 4.382 4.460 -0.000 0.000 0.277 233 C C 2.540 177.232 174.990 -0.498 0.000 1.249 233 C CA 1.126 59.683 59.018 -0.768 0.000 1.725 233 C CB -1.447 25.897 27.740 -0.661 0.000 2.028 233 C HN 0.580 nan 8.230 nan 0.000 0.477 234 I N 1.241 121.666 120.570 -0.242 0.000 2.127 234 I HA -0.178 3.992 4.170 -0.000 0.000 0.241 234 I C 2.327 178.389 176.117 -0.092 0.000 1.075 234 I CA 2.177 63.391 61.300 -0.144 0.000 1.334 234 I CB -0.645 37.306 38.000 -0.082 0.000 1.040 234 I HN 0.367 nan 8.210 nan 0.000 0.405 235 D N 0.923 121.286 120.400 -0.061 0.000 2.097 235 D HA -0.137 4.502 4.640 -0.000 0.000 0.195 235 D C 2.264 178.565 176.300 0.003 0.000 0.989 235 D CA 1.387 55.378 54.000 -0.015 0.000 0.827 235 D CB -0.267 40.535 40.800 0.004 0.000 0.966 235 D HN 0.343 nan 8.370 nan 0.000 0.456 236 I N 0.884 121.454 120.570 -0.001 0.000 2.226 236 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 236 I C 2.284 178.445 176.117 0.072 0.000 1.100 236 I CA 0.861 62.203 61.300 0.070 0.000 1.374 236 I CB -0.127 37.991 38.000 0.196 0.000 1.057 236 I HN -0.105 nan 8.210 nan 0.000 0.413 237 S N -0.012 115.686 115.700 -0.004 0.000 2.402 237 S HA -0.146 4.323 4.470 -0.000 0.000 0.229 237 S C 2.012 176.659 174.600 0.078 0.000 1.021 237 S CA 1.771 59.995 58.200 0.041 0.000 0.974 237 S CB -0.305 62.858 63.200 -0.062 0.000 0.800 237 S HN 0.468 nan 8.310 nan 0.000 0.484 238 T N 2.174 116.756 114.554 0.046 0.000 2.857 238 T HA -0.022 4.328 4.350 -0.000 0.000 0.266 238 T C 1.646 176.395 174.700 0.082 0.000 1.048 238 T CA 0.928 63.066 62.100 0.062 0.000 1.139 238 T CB -0.205 68.682 68.868 0.032 0.000 0.874 238 T HN 0.493 nan 8.240 nan 0.000 0.455 239 E N 1.159 121.402 120.200 0.072 0.000 2.150 239 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 239 E C 2.499 179.160 176.600 0.102 0.000 0.985 239 E CA 0.771 57.216 56.400 0.076 0.000 0.814 239 E CB -0.159 29.574 29.700 0.055 0.000 0.752 239 E HN 0.465 nan 8.360 nan 0.000 0.466 240 A N 1.263 124.156 122.820 0.121 0.000 1.933 240 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 240 A C 2.141 179.911 177.584 0.310 0.000 1.175 240 A CA 0.906 53.042 52.037 0.164 0.000 0.628 240 A CB -0.512 18.624 19.000 0.226 0.000 0.814 240 A HN 0.127 nan 8.150 nan 0.000 0.444 241 I N -0.770 119.970 120.570 0.283 0.000 2.127 241 I HA -0.247 3.923 4.170 -0.000 0.000 0.241 241 I C 2.806 179.070 176.117 0.246 0.000 1.075 241 I CA 1.640 63.120 61.300 0.300 0.000 1.334 241 I CB -0.381 37.741 38.000 0.204 0.000 1.040 241 I HN 0.393 nan 8.210 nan 0.000 0.405 242 S N 0.460 116.261 115.700 0.169 0.000 2.400 242 S HA -0.235 4.235 4.470 -0.000 0.000 0.232 242 S C 2.001 176.665 174.600 0.106 0.000 1.025 242 S CA 1.383 59.655 58.200 0.121 0.000 0.993 242 S CB -0.465 62.790 63.200 0.092 0.000 0.808 242 S HN 0.447 nan 8.310 nan 0.000 0.478 243 F N 0.516 120.443 119.950 -0.038 0.000 2.084 243 F HA -0.004 4.523 4.527 -0.000 0.000 0.296 243 F C 1.659 177.384 175.800 -0.125 0.000 1.111 243 F CA 1.637 59.539 58.000 -0.162 0.000 1.224 243 F CB -0.708 38.062 39.000 -0.384 0.000 0.991 243 F HN 0.293 nan 8.300 nan 0.000 0.471 244 W N 0.628 121.990 121.300 0.104 0.000 2.392 244 W HA -0.111 4.548 4.660 -0.000 0.000 0.279 244 W C 2.610 179.135 176.519 0.008 0.000 1.225 244 W CA 1.154 58.496 57.345 -0.004 0.000 1.233 244 W CB -0.415 29.064 29.460 0.033 0.000 1.122 244 W HN 0.167 nan 8.180 nan 0.000 0.561 245 Q N -0.179 119.744 119.800 0.205 0.000 2.204 245 Q HA -0.082 4.258 4.340 -0.000 0.000 0.198 245 Q C 1.574 177.613 176.000 0.066 0.000 0.946 245 Q CA 1.068 56.956 55.803 0.141 0.000 0.859 245 Q CB 0.096 28.909 28.738 0.126 0.000 0.946 245 Q HN 0.246 nan 8.270 nan 0.000 0.474 246 N N -0.569 118.133 118.700 0.003 0.000 2.382 246 N HA 0.010 4.750 4.740 -0.000 0.000 0.200 246 N C 0.367 175.818 175.510 -0.098 0.000 1.122 246 N CA 0.429 53.462 53.050 -0.028 0.000 0.870 246 N CB 0.543 39.025 38.487 -0.008 0.000 1.176 246 N HN 0.155 nan 8.380 nan 0.000 0.474 247 D N -0.215 120.047 120.400 -0.231 0.000 2.324 247 D HA -0.034 4.606 4.640 -0.000 0.000 0.212 247 D C 0.464 176.503 176.300 -0.436 0.000 0.984 247 D CA -0.064 53.733 54.000 -0.338 0.000 0.885 247 D CB 0.423 40.994 40.800 -0.380 0.000 0.996 247 D HN 0.232 nan 8.370 nan 0.000 0.505 248 W N 2.299 123.109 121.300 -0.817 0.000 2.251 248 W HA 0.043 4.703 4.660 -0.000 0.000 0.327 248 W C 0.064 176.466 176.519 -0.195 0.000 1.361 248 W CA 0.225 57.234 57.345 -0.561 0.000 1.234 248 W CB 0.541 29.782 29.460 -0.365 0.000 1.212 248 W HN -0.171 nan 8.180 nan 0.000 0.557 249 N N 3.915 122.130 118.700 -0.809 0.000 2.301 249 N HA 0.123 4.863 4.740 -0.000 0.000 0.247 249 N C 0.157 175.139 175.510 -0.879 0.000 1.347 249 N CA -0.082 52.577 53.050 -0.650 0.000 0.844 249 N CB 0.985 39.264 38.487 -0.347 0.000 1.332 249 N HN 0.473 nan 8.380 nan 0.000 0.494 250 G N -0.003 107.719 108.800 -1.797 0.000 2.511 250 G HA2 0.389 4.349 3.960 -0.000 0.000 0.316 250 G HA3 0.389 4.349 3.960 -0.000 0.000 0.316 250 G C -0.215 174.444 174.900 -0.401 0.000 1.210 250 G CA -0.251 44.125 45.100 -1.207 0.000 0.969 250 G HN 0.087 nan 8.290 nan 0.000 0.492 251 Q N -0.191 119.551 119.800 -0.096 0.000 2.313 251 Q HA 0.390 4.730 4.340 -0.000 0.000 0.266 251 Q C -0.327 175.970 176.000 0.495 0.000 0.989 251 Q CA 0.391 56.284 55.803 0.150 0.000 0.890 251 Q CB 0.980 29.676 28.738 -0.070 0.000 1.200 251 Q HN 0.383 nan 8.270 nan 0.000 0.396 252 T N 2.156 117.110 114.554 0.666 0.000 2.893 252 T HA 0.624 4.974 4.350 -0.000 0.000 0.291 252 T C -1.423 173.684 174.700 0.680 0.000 1.028 252 T CA -0.555 61.947 62.100 0.669 0.000 0.995 252 T CB 0.843 70.010 68.868 0.498 0.000 1.051 252 T HN 0.416 nan 8.240 nan 0.000 0.470 253 F N 2.769 122.926 119.950 0.344 0.000 2.573 253 F HA 0.694 5.221 4.527 -0.000 0.000 0.316 253 F C -1.004 174.798 175.800 0.004 0.000 1.148 253 F CA -0.997 57.050 58.000 0.078 0.000 0.940 253 F CB 1.640 40.610 39.000 -0.051 0.000 1.214 253 F HN 0.506 nan 8.300 nan 0.000 0.448 254 M N 5.784 124.985 119.600 -0.665 0.000 2.383 254 M HA 0.847 5.327 4.480 -0.000 0.000 0.325 254 M C -1.791 174.128 176.300 -0.635 0.000 1.092 254 M CA -0.502 54.510 55.300 -0.481 0.000 0.961 254 M CB 1.753 34.133 32.600 -0.365 0.000 1.672 254 M HN 0.777 nan 8.290 nan 0.000 0.438 255 A N 6.031 128.655 122.820 -0.326 0.000 2.359 255 A HA 0.748 5.068 4.320 -0.000 0.000 0.303 255 A C -1.372 176.102 177.584 -0.184 0.000 1.066 255 A CA -0.682 51.223 52.037 -0.221 0.000 0.730 255 A CB 0.988 19.981 19.000 -0.012 0.000 1.211 255 A HN 0.886 nan 8.150 nan 0.000 0.439 256 I N 2.261 122.714 120.570 -0.195 0.000 2.378 256 I HA 0.424 4.594 4.170 -0.000 0.000 0.291 256 I C 0.915 176.943 176.117 -0.149 0.000 0.992 256 I CA -0.634 60.556 61.300 -0.184 0.000 1.154 256 I CB 2.113 39.981 38.000 -0.220 0.000 1.315 256 I HN 0.754 nan 8.210 nan 0.000 0.448 257 G N 6.769 115.484 108.800 -0.142 0.000 2.519 257 G HA2 0.187 4.147 3.960 -0.000 0.000 0.306 257 G HA3 0.187 4.147 3.960 -0.000 0.000 0.306 257 G C 1.019 175.851 174.900 -0.113 0.000 0.965 257 G CA -0.480 44.529 45.100 -0.151 0.000 1.291 257 G HN 0.516 nan 8.290 nan 0.000 0.450 258 M N 1.599 121.132 119.600 -0.111 0.000 2.267 258 M HA -0.061 4.418 4.480 -0.000 0.000 0.263 258 M C 1.931 178.207 176.300 -0.040 0.000 1.063 258 M CA 1.293 56.554 55.300 -0.064 0.000 1.090 258 M CB -0.565 32.002 32.600 -0.055 0.000 1.392 258 M HN 0.435 nan 8.290 nan 0.000 0.422 259 K N 0.038 120.408 120.400 -0.051 0.000 2.437 259 K HA 0.016 4.335 4.320 -0.000 0.000 0.198 259 K C -0.003 176.615 176.600 0.030 0.000 1.024 259 K CA -0.178 56.101 56.287 -0.013 0.000 1.148 259 K CB 0.053 32.541 32.500 -0.020 0.000 0.860 259 K HN 0.117 nan 8.250 nan 0.000 0.515 260 D N 1.631 122.046 120.400 0.026 0.000 2.339 260 D HA 0.029 4.669 4.640 -0.000 0.000 0.256 260 D C 0.376 176.718 176.300 0.070 0.000 1.214 260 D CA 0.253 54.295 54.000 0.071 0.000 0.877 260 D CB 0.979 41.806 40.800 0.045 0.000 1.111 260 D HN -0.090 nan 8.370 nan 0.000 0.478 261 K N 2.751 123.231 120.400 0.134 0.000 2.459 261 K HA 0.017 4.337 4.320 -0.000 0.000 0.193 261 K C 0.987 177.658 176.600 0.117 0.000 1.030 261 K CA 0.325 56.698 56.287 0.144 0.000 1.026 261 K CB 0.468 33.103 32.500 0.226 0.000 0.809 261 K HN 0.357 nan 8.250 nan 0.000 0.504 262 L N -0.531 120.699 121.223 0.010 0.000 2.379 262 L HA 0.090 4.430 4.340 -0.000 0.000 0.190 262 L C 0.960 177.609 176.870 -0.367 0.000 1.111 262 L CA 1.004 55.758 54.840 -0.144 0.000 0.820 262 L CB 0.103 41.918 42.059 -0.407 0.000 1.046 262 L HN -0.028 nan 8.230 nan 0.000 0.485 263 L N -0.147 120.895 121.223 -0.302 0.000 2.999 263 L HA 0.442 4.782 4.340 -0.000 0.000 0.263 263 L C 0.601 177.368 176.870 -0.173 0.000 1.320 263 L CA -0.502 54.138 54.840 -0.334 0.000 0.913 263 L CB 0.025 41.870 42.059 -0.357 0.000 1.296 263 L HN 0.164 nan 8.230 nan 0.000 0.546 264 G N 0.379 109.118 108.800 -0.102 0.000 2.666 264 G HA2 0.216 4.176 3.960 -0.000 0.000 0.207 264 G HA3 0.216 4.176 3.960 -0.000 0.000 0.207 264 G C -1.669 173.204 174.900 -0.045 0.000 1.481 264 G CA -0.563 44.499 45.100 -0.063 0.000 1.071 264 G HN 0.096 nan 8.290 nan 0.000 0.572 265 P HA -0.104 nan 4.420 nan 0.000 0.217 265 P C 1.066 178.476 177.300 0.182 0.000 1.151 265 P CA 1.469 64.657 63.100 0.147 0.000 0.849 265 P CB 0.096 31.943 31.700 0.245 0.000 0.787 266 D N -1.377 119.088 120.400 0.109 0.000 2.158 266 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 266 D C 1.819 178.194 176.300 0.124 0.000 0.995 266 D CA 1.098 55.162 54.000 0.106 0.000 0.846 266 D CB -0.517 40.336 40.800 0.090 0.000 0.941 266 D HN 0.053 nan 8.370 nan 0.000 0.456 267 V N 0.003 119.967 119.914 0.085 0.000 2.795 267 V HA -0.031 4.089 4.120 -0.000 0.000 0.243 267 V C 2.166 178.315 176.094 0.092 0.000 1.069 267 V CA 0.573 62.950 62.300 0.130 0.000 1.089 267 V CB -0.015 31.769 31.823 -0.066 0.000 0.756 267 V HN 0.143 nan 8.190 nan 0.000 0.471 268 M N -1.001 118.571 119.600 -0.046 0.000 2.254 268 M HA -0.074 4.406 4.480 -0.000 0.000 0.265 268 M C 2.230 178.423 176.300 -0.179 0.000 1.066 268 M CA 1.763 56.964 55.300 -0.166 0.000 1.123 268 M CB -0.970 31.459 32.600 -0.285 0.000 1.388 268 M HN 0.365 nan 8.290 nan 0.000 0.425 269 Y N 0.219 120.515 120.300 -0.007 0.000 2.200 269 Y HA -0.091 4.459 4.550 -0.000 0.000 0.290 269 Y C -0.284 175.626 175.900 0.016 0.000 1.137 269 Y CA 1.514 59.609 58.100 -0.008 0.000 1.163 269 Y CB -2.110 36.341 38.460 -0.015 0.000 0.988 269 Y HN 0.233 nan 8.280 nan 0.000 0.518 270 P HA -0.156 nan 4.420 nan 0.000 0.221 270 P C 1.616 179.018 177.300 0.171 0.000 1.150 270 P CA 1.320 64.493 63.100 0.122 0.000 0.800 270 P CB -0.001 31.726 31.700 0.045 0.000 0.787 271 M N 0.059 119.780 119.600 0.201 0.000 2.156 271 M HA -0.102 4.377 4.480 -0.000 0.000 0.264 271 M C 2.002 178.299 176.300 -0.004 0.000 1.067 271 M CA 1.743 57.113 55.300 0.116 0.000 1.131 271 M CB -0.825 31.738 32.600 -0.061 0.000 1.368 271 M HN -0.300 nan 8.290 nan 0.000 0.416 272 K N -0.408 119.971 120.400 -0.034 0.000 2.103 272 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 272 K C 1.682 178.299 176.600 0.028 0.000 1.048 272 K CA 1.603 57.865 56.287 -0.042 0.000 0.930 272 K CB -0.231 32.232 32.500 -0.062 0.000 0.716 272 K HN 0.384 nan 8.250 nan 0.000 0.444 273 A N 1.056 123.914 122.820 0.062 0.000 2.014 273 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 273 A C 2.014 179.646 177.584 0.079 0.000 1.163 273 A CA 0.818 52.898 52.037 0.071 0.000 0.652 273 A CB -0.296 18.744 19.000 0.067 0.000 0.808 273 A HN 0.318 nan 8.150 nan 0.000 0.449 274 L N -0.503 120.772 121.223 0.087 0.000 2.313 274 L HA 0.121 4.461 4.340 -0.000 0.000 0.214 274 L C 0.126 177.088 176.870 0.153 0.000 1.119 274 L CA 0.300 55.212 54.840 0.120 0.000 0.809 274 L CB -0.238 41.911 42.059 0.150 0.000 0.933 274 L HN 0.257 nan 8.230 nan 0.000 0.449 275 I N 1.052 121.682 120.570 0.099 0.000 2.291 275 I HA 0.041 4.211 4.170 -0.000 0.000 0.292 275 I C 0.186 176.443 176.117 0.233 0.000 1.064 275 I CA -0.502 60.888 61.300 0.151 0.000 1.269 275 I CB 0.448 38.404 38.000 -0.074 0.000 1.418 275 I HN 0.059 nan 8.210 nan 0.000 0.485 276 N N 5.167 124.055 118.700 0.313 0.000 2.359 276 N HA 0.059 4.799 4.740 -0.000 0.000 0.261 276 N C 1.138 176.832 175.510 0.307 0.000 1.267 276 N CA 1.678 54.885 53.050 0.261 0.000 0.864 276 N CB 0.534 39.148 38.487 0.211 0.000 1.063 276 N HN 0.851 nan 8.380 nan 0.000 0.474 277 G N 2.229 111.146 108.800 0.196 0.000 2.179 277 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 277 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 277 G C 0.477 175.507 174.900 0.216 0.000 0.977 277 G CA 0.212 45.423 45.100 0.185 0.000 0.641 277 G HN 0.863 nan 8.290 nan 0.000 0.533 278 C N 3.767 123.187 119.300 0.200 0.000 2.651 278 C HA 0.532 4.992 4.460 -0.000 0.000 0.410 278 C C -0.179 174.863 174.990 0.087 0.000 1.372 278 C CA -0.978 58.126 59.018 0.144 0.000 1.707 278 C CB -0.008 27.768 27.740 0.061 0.000 2.501 278 C HN 0.533 nan 8.230 nan 0.000 0.598 279 P HA 0.203 nan 4.420 nan 0.000 0.279 279 P C -0.714 176.547 177.300 -0.065 0.000 1.282 279 P CA -0.160 62.953 63.100 0.021 0.000 0.788 279 P CB 0.450 32.153 31.700 0.006 0.000 1.139 280 E N 1.398 121.566 120.200 -0.052 0.000 2.415 280 E HA 0.108 4.458 4.350 -0.000 0.000 0.263 280 E C -1.761 174.730 176.600 -0.183 0.000 0.995 280 E CA -1.379 54.985 56.400 -0.060 0.000 0.915 280 E CB -0.599 29.094 29.700 -0.012 0.000 0.951 280 E HN 0.269 nan 8.360 nan 0.000 0.449 281 P HA 0.014 nan 4.420 nan 0.000 0.271 281 P C -0.750 176.376 177.300 -0.290 0.000 1.218 281 P CA -0.494 62.396 63.100 -0.349 0.000 0.780 281 P CB 0.644 32.107 31.700 -0.396 0.000 0.901 282 L N 2.667 123.661 121.223 -0.381 0.000 2.325 282 L HA 0.197 4.536 4.340 -0.000 0.000 0.284 282 L C 0.202 176.979 176.870 -0.155 0.000 1.089 282 L CA 0.227 54.938 54.840 -0.214 0.000 0.836 282 L CB -0.365 41.597 42.059 -0.162 0.000 1.184 282 L HN 0.283 nan 8.230 nan 0.000 0.444 283 E N 6.368 126.511 120.200 -0.095 0.000 2.194 283 E HA 0.283 4.633 4.350 -0.000 0.000 0.284 283 E C -0.721 175.839 176.600 -0.067 0.000 1.035 283 E CA -0.094 56.259 56.400 -0.079 0.000 0.836 283 E CB 1.142 30.820 29.700 -0.036 0.000 1.070 283 E HN 0.579 nan 8.360 nan 0.000 0.401 284 I N 3.326 123.836 120.570 -0.099 0.000 2.347 284 I HA 0.134 4.304 4.170 -0.000 0.000 0.283 284 I C 1.230 177.247 176.117 -0.167 0.000 1.058 284 I CA -0.279 60.944 61.300 -0.129 0.000 1.202 284 I CB 1.151 39.045 38.000 -0.176 0.000 1.386 284 I HN 0.641 nan 8.210 nan 0.000 0.475 285 A N 4.589 127.344 122.820 -0.109 0.000 1.917 285 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 285 A C 1.691 179.199 177.584 -0.127 0.000 1.182 285 A CA 1.927 53.911 52.037 -0.088 0.000 0.633 285 A CB -0.253 18.724 19.000 -0.039 0.000 0.819 285 A HN 0.699 nan 8.150 nan 0.000 0.448 286 D N -0.207 120.079 120.400 -0.190 0.000 2.333 286 D HA 0.272 4.911 4.640 -0.000 0.000 0.208 286 D C 0.984 176.989 176.300 -0.492 0.000 0.984 286 D CA 0.791 54.669 54.000 -0.203 0.000 0.873 286 D CB -0.443 40.361 40.800 0.006 0.000 0.935 286 D HN 0.447 nan 8.370 nan 0.000 0.521 287 A N 0.939 123.234 122.820 -0.875 0.000 2.462 287 A HA 0.504 4.824 4.320 -0.000 0.000 0.243 287 A C 1.014 178.418 177.584 -0.299 0.000 1.076 287 A CA 0.330 51.793 52.037 -0.957 0.000 0.773 287 A CB 0.502 19.015 19.000 -0.811 0.000 1.010 287 A HN 0.172 nan 8.150 nan 0.000 0.493 288 G N -0.717 108.038 108.800 -0.074 0.000 2.849 288 G HA2 0.336 4.296 3.960 -0.000 0.000 0.174 288 G HA3 0.336 4.296 3.960 -0.000 0.000 0.174 288 G C 0.796 175.740 174.900 0.073 0.000 1.370 288 G CA 0.536 45.681 45.100 0.074 0.000 1.040 288 G HN 0.919 nan 8.290 nan 0.000 0.582 289 H N -0.619 118.443 119.070 -0.015 0.000 2.387 289 H HA 0.060 4.616 4.556 -0.000 0.000 0.299 289 H C 0.528 175.639 175.328 -0.361 0.000 1.090 289 H CA 0.776 56.671 56.048 -0.256 0.000 1.332 289 H CB -0.275 29.250 29.762 -0.395 0.000 1.386 289 H HN 0.133 nan 8.280 nan 0.000 0.516 290 F N 0.781 120.779 119.950 0.081 0.000 2.605 290 F HA 0.158 4.685 4.527 0.001 0.000 0.352 290 F C 1.228 177.068 175.800 0.067 0.000 1.236 290 F CA -0.367 57.639 58.000 0.010 0.000 1.267 290 F CB 0.204 39.260 39.000 0.093 0.000 1.632 290 F HN -0.073 nan 8.300 nan 0.000 0.639 291 V N 1.023 120.980 119.914 0.071 0.000 2.469 291 V HA -0.312 3.808 4.120 -0.000 0.000 0.251 291 V C 2.018 178.234 176.094 0.204 0.000 1.064 291 V CA 1.738 64.094 62.300 0.094 0.000 1.066 291 V CB -0.645 31.175 31.823 -0.005 0.000 0.667 291 V HN 0.569 nan 8.190 nan 0.000 0.461 292 Q N -0.155 119.731 119.800 0.144 0.000 2.368 292 Q HA -0.177 4.163 4.340 -0.000 0.000 0.210 292 Q C 2.108 178.190 176.000 0.137 0.000 0.982 292 Q CA 1.107 56.971 55.803 0.102 0.000 0.884 292 Q CB -0.256 28.428 28.738 -0.089 0.000 0.933 292 Q HN 0.566 nan 8.270 nan 0.000 0.460 293 E N -0.732 119.607 120.200 0.232 0.000 2.347 293 E HA -0.070 4.280 4.350 -0.000 0.000 0.196 293 E C -0.012 176.576 176.600 -0.020 0.000 1.008 293 E CA 0.652 57.135 56.400 0.138 0.000 0.852 293 E CB 0.180 29.994 29.700 0.190 0.000 0.783 293 E HN 0.381 nan 8.360 nan 0.000 0.505 294 F N -0.519 119.460 119.950 0.049 0.000 2.855 294 F HA 0.318 4.846 4.527 0.000 0.000 0.317 294 F C 1.733 177.545 175.800 0.020 0.000 1.169 294 F CA -0.360 57.659 58.000 0.033 0.000 1.299 294 F CB 0.648 39.671 39.000 0.039 0.000 0.962 294 F HN -0.089 nan 8.300 nan 0.000 0.506 295 G N -0.371 108.507 108.800 0.129 0.000 2.448 295 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 295 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 295 G C 1.553 176.434 174.900 -0.032 0.000 1.135 295 G CA 0.446 45.585 45.100 0.065 0.000 0.784 295 G HN 0.430 nan 8.290 nan 0.000 0.543 296 E N 0.098 120.264 120.200 -0.056 0.000 2.085 296 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 296 E C 2.322 178.874 176.600 -0.079 0.000 0.994 296 E CA 1.325 57.660 56.400 -0.107 0.000 0.801 296 E CB -0.181 29.466 29.700 -0.088 0.000 0.743 296 E HN 0.619 nan 8.360 nan 0.000 0.453 297 Q N 0.267 120.063 119.800 -0.006 0.000 2.084 297 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 297 Q C 2.226 178.238 176.000 0.021 0.000 0.978 297 Q CA 1.744 57.560 55.803 0.021 0.000 0.844 297 Q CB 0.117 28.904 28.738 0.081 0.000 0.898 297 Q HN 0.255 nan 8.270 nan 0.000 0.426 298 V N 1.337 121.287 119.914 0.060 0.000 2.343 298 V HA -0.261 3.858 4.120 -0.000 0.000 0.247 298 V C 2.480 178.560 176.094 -0.024 0.000 1.051 298 V CA 1.744 64.107 62.300 0.105 0.000 1.036 298 V CB -1.184 30.745 31.823 0.177 0.000 0.654 298 V HN 0.509 nan 8.190 nan 0.000 0.451 299 A N 0.266 123.028 122.820 -0.097 0.000 1.877 299 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 299 A C 2.407 179.890 177.584 -0.168 0.000 1.186 299 A CA 1.873 53.772 52.037 -0.231 0.000 0.620 299 A CB -0.484 18.127 19.000 -0.650 0.000 0.822 299 A HN 0.512 nan 8.150 nan 0.000 0.443 300 R N -0.571 119.833 120.500 -0.162 0.000 2.073 300 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 300 R C 1.942 178.150 176.300 -0.154 0.000 1.134 300 R CA 1.328 57.353 56.100 -0.124 0.000 0.952 300 R CB -0.349 29.900 30.300 -0.086 0.000 0.850 300 R HN 0.470 nan 8.270 nan 0.000 0.433 301 E N 0.736 120.822 120.200 -0.190 0.000 2.150 301 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 301 E C 1.911 178.082 176.600 -0.715 0.000 0.985 301 E CA 1.107 57.350 56.400 -0.261 0.000 0.814 301 E CB -0.145 29.523 29.700 -0.052 0.000 0.752 301 E HN 0.332 nan 8.360 nan 0.000 0.466 302 A N 1.023 123.234 122.820 -1.015 0.000 1.930 302 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 302 A C 2.345 179.377 177.584 -0.919 0.000 1.175 302 A CA 0.800 51.957 52.037 -1.466 0.000 0.627 302 A CB -0.562 17.904 19.000 -0.889 0.000 0.815 302 A HN 0.170 nan 8.150 nan 0.000 0.443 303 L N -0.689 120.332 121.223 -0.336 0.000 2.093 303 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 303 L C 2.548 179.398 176.870 -0.033 0.000 1.085 303 L CA 1.458 56.278 54.840 -0.034 0.000 0.755 303 L CB -0.384 41.706 42.059 0.053 0.000 0.904 303 L HN 0.345 nan 8.230 nan 0.000 0.435 304 K N -0.903 119.440 120.400 -0.095 0.000 2.057 304 K HA -0.229 4.090 4.320 -0.000 0.000 0.206 304 K C 2.126 178.732 176.600 0.010 0.000 1.050 304 K CA 1.512 57.783 56.287 -0.025 0.000 0.935 304 K CB -0.288 32.199 32.500 -0.022 0.000 0.715 304 K HN 0.269 nan 8.250 nan 0.000 0.439 305 H N 0.128 119.104 119.070 -0.156 0.000 2.389 305 H HA -0.087 4.469 4.556 -0.000 0.000 0.299 305 H C 1.624 177.027 175.328 0.125 0.000 1.081 305 H CA 1.538 57.563 56.048 -0.039 0.000 1.345 305 H CB -0.005 29.717 29.762 -0.067 0.000 1.393 305 H HN 0.036 nan 8.280 nan 0.000 0.520 306 F N 0.390 120.318 119.950 -0.037 0.000 2.186 306 F HA 0.054 4.580 4.527 -0.000 0.000 0.299 306 F C 2.740 178.501 175.800 -0.065 0.000 1.090 306 F CA 0.925 58.891 58.000 -0.057 0.000 1.307 306 F CB -1.311 37.718 39.000 0.049 0.000 1.019 306 F HN 0.358 nan 8.300 nan 0.000 0.489 307 A N 0.562 123.476 122.820 0.157 0.000 1.898 307 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 307 A C 2.088 179.693 177.584 0.035 0.000 1.181 307 A CA 1.585 53.671 52.037 0.082 0.000 0.620 307 A CB -0.955 18.086 19.000 0.068 0.000 0.819 307 A HN 0.529 nan 8.150 nan 0.000 0.442 308 E N 0.009 120.218 120.200 0.015 0.000 2.409 308 E HA -0.112 4.238 4.350 -0.000 0.000 0.198 308 E C 0.916 177.503 176.600 -0.021 0.000 1.024 308 E CA 1.392 57.793 56.400 0.002 0.000 0.861 308 E CB -0.521 29.188 29.700 0.015 0.000 0.788 308 E HN 0.577 nan 8.360 nan 0.000 0.521 309 T N -1.808 112.721 114.554 -0.043 0.000 3.182 309 T HA 0.203 4.553 4.350 -0.000 0.000 0.277 309 T C 0.246 174.929 174.700 -0.028 0.000 1.013 309 T CA -0.645 61.427 62.100 -0.046 0.000 0.900 309 T CB 0.374 69.184 68.868 -0.096 0.000 1.098 309 T HN -0.068 nan 8.240 nan 0.000 0.543 310 E N 0.000 120.192 120.200 -0.013 0.000 2.725 310 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 310 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 310 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440