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 2v12_1_C DATA FIRST_RESID 4 DATA SEQUENCE GNTTSSVILT NYMDTQYYGE IGIGTPPQTF KVVFDTGSSN VWVPSSKcSR DATA SEQUENCE LYTAcVYHKL FDASDSSSYK HNGTELTLRY STGTVSGFLS QDIITVGGIT DATA SEQUENCE VTQMFGEVTE MPALPFMLAE FDGVVGMGFI EQAIGRVTPI FDNIISQGVL DATA SEQUENCE KEDVFSFYYN RDSEXXXSLG GQIVLGGSDP QHYEGNFHYI NLIKTGVWQI DATA SEQUENCE QMKGVSVGSS TLLcEDGcLA LVDTGASYIS GSTSSIEKLM EALGAKKRLF DATA SEQUENCE DYVVKcNEGP TLPDISFHLG GKEYTLTSAD YVFQESYSSK KLcTLAIHAM DATA SEQUENCE DIPPPTGPTW ALGATFIRKF YTEFDRRNNR IGFALAR 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.911 174.900 0.018 0.000 0.946 4 G CA 0.000 45.108 45.100 0.013 0.000 0.502 5 N N 0.096 118.807 118.700 0.018 0.000 2.572 5 N HA 0.570 5.310 4.740 0.000 0.000 0.287 5 N C -1.840 173.685 175.510 0.025 0.000 1.136 5 N CA 0.024 53.088 53.050 0.023 0.000 0.900 5 N CB 2.026 40.525 38.487 0.020 0.000 1.484 5 N HN 0.637 nan 8.380 nan 0.000 0.526 6 T N 0.801 115.375 114.554 0.033 0.000 3.033 6 T HA 0.285 4.635 4.350 0.000 0.000 0.362 6 T C -1.485 173.244 174.700 0.049 0.000 1.723 6 T CA -0.476 61.645 62.100 0.035 0.000 1.110 6 T CB 1.166 70.052 68.868 0.030 0.000 1.515 6 T HN 0.506 nan 8.240 nan 0.000 0.484 7 T N 0.344 114.926 114.554 0.047 0.000 2.809 7 T HA 0.792 5.142 4.350 0.000 0.000 0.284 7 T C -0.232 174.495 174.700 0.046 0.000 0.992 7 T CA -0.691 61.444 62.100 0.058 0.000 0.957 7 T CB 1.484 70.387 68.868 0.059 0.000 0.942 7 T HN 0.360 nan 8.240 nan 0.000 0.439 8 S N 1.949 117.676 115.700 0.045 0.000 2.722 8 S HA 0.871 5.341 4.470 0.000 0.000 0.292 8 S C -0.223 174.382 174.600 0.007 0.000 1.135 8 S CA -0.897 57.318 58.200 0.024 0.000 1.003 8 S CB 1.168 64.380 63.200 0.020 0.000 1.067 8 S HN 0.977 nan 8.310 nan 0.000 0.546 9 S N 0.425 116.120 115.700 -0.008 0.000 2.548 9 S HA 0.623 5.093 4.470 0.000 0.000 0.276 9 S C -0.979 173.587 174.600 -0.056 0.000 1.129 9 S CA -0.785 57.397 58.200 -0.029 0.000 0.931 9 S CB 1.254 64.467 63.200 0.022 0.000 1.068 9 S HN 0.385 nan 8.310 nan 0.000 0.480 10 V N 3.075 122.909 119.914 -0.134 0.000 2.612 10 V HA 0.511 4.631 4.120 0.000 0.000 0.301 10 V C -0.295 175.761 176.094 -0.063 0.000 1.046 10 V CA -0.862 61.362 62.300 -0.127 0.000 0.946 10 V CB 1.352 32.982 31.823 -0.321 0.000 1.003 10 V HN 0.780 nan 8.190 nan 0.000 0.459 11 I N 4.234 124.805 120.570 0.002 0.000 2.577 11 I HA 0.553 4.723 4.170 0.000 0.000 0.305 11 I C -0.167 175.971 176.117 0.036 0.000 0.986 11 I CA -0.439 60.878 61.300 0.028 0.000 1.189 11 I CB 1.515 39.540 38.000 0.041 0.000 1.355 11 I HN 0.400 nan 8.210 nan 0.000 0.476 12 L N 2.914 124.153 121.223 0.026 0.000 2.354 12 L HA 0.517 4.857 4.340 0.000 0.000 0.264 12 L C -0.035 176.767 176.870 -0.114 0.000 1.008 12 L CA -0.640 54.201 54.840 0.001 0.000 0.819 12 L CB 2.146 44.258 42.059 0.088 0.000 1.339 12 L HN 0.430 nan 8.230 nan 0.000 0.420 13 T N 1.260 115.611 114.554 -0.338 0.000 2.767 13 T HA 0.198 4.548 4.350 0.000 0.000 0.288 13 T C -0.222 174.160 174.700 -0.531 0.000 0.963 13 T CA -0.321 61.516 62.100 -0.439 0.000 1.019 13 T CB 0.548 69.039 68.868 -0.629 0.000 0.923 13 T HN 0.419 nan 8.240 nan 0.000 0.468 14 N N 3.209 121.686 118.700 -0.372 0.000 2.462 14 N HA 0.084 4.824 4.740 0.000 0.000 0.242 14 N C -1.426 173.862 175.510 -0.370 0.000 1.010 14 N CA -0.420 52.302 53.050 -0.547 0.000 0.939 14 N CB 0.287 38.532 38.487 -0.403 0.000 1.127 14 N HN 0.634 nan 8.380 nan 0.000 0.509 15 Y N 5.358 125.416 120.300 -0.404 0.000 2.404 15 Y HA 0.262 4.812 4.550 0.000 0.000 0.344 15 Y C 0.816 176.575 175.900 -0.235 0.000 0.970 15 Y CA -0.421 57.562 58.100 -0.195 0.000 1.180 15 Y CB 0.420 38.879 38.460 -0.002 0.000 1.138 15 Y HN 0.597 nan 8.280 nan 0.000 0.510 16 M N 5.591 124.881 119.600 -0.517 0.000 2.169 16 M HA -0.370 4.110 4.480 0.000 0.000 0.196 16 M C -0.125 176.010 176.300 -0.277 0.000 0.355 16 M CA 1.428 56.452 55.300 -0.460 0.000 0.396 16 M CB -1.357 30.856 32.600 -0.645 0.000 1.125 16 M HN 0.846 nan 8.290 nan 0.000 0.939 17 D N -2.983 117.279 120.400 -0.230 0.000 2.997 17 D HA -0.215 4.426 4.640 0.000 0.000 0.226 17 D C 0.861 177.220 176.300 0.099 0.000 1.189 17 D CA 1.792 55.773 54.000 -0.032 0.000 0.834 17 D CB -0.975 39.950 40.800 0.209 0.000 1.105 17 D HN 0.642 nan 8.370 nan 0.000 0.415 18 T N -1.454 113.066 114.554 -0.057 0.000 3.056 18 T HA 0.096 4.446 4.350 0.000 0.000 0.243 18 T C 0.548 175.256 174.700 0.013 0.000 0.995 18 T CA 0.279 62.392 62.100 0.021 0.000 1.091 18 T CB 0.568 69.432 68.868 -0.007 0.000 0.990 18 T HN 0.072 nan 8.240 nan 0.000 0.464 19 Q N 0.549 120.318 119.800 -0.052 0.000 2.325 19 Q HA 0.404 4.745 4.340 0.000 0.000 0.270 19 Q C -1.845 174.040 176.000 -0.190 0.000 1.020 19 Q CA -0.422 55.424 55.803 0.071 0.000 0.785 19 Q CB 1.747 30.663 28.738 0.296 0.000 1.259 19 Q HN 0.410 nan 8.270 nan 0.000 0.452 20 Y N 2.944 123.215 120.300 -0.049 0.000 2.712 20 Y HA 0.262 4.812 4.550 0.000 0.000 0.328 20 Y C -0.923 174.965 175.900 -0.020 0.000 0.995 20 Y CA -0.899 57.072 58.100 -0.214 0.000 1.283 20 Y CB 0.459 38.549 38.460 -0.617 0.000 1.092 20 Y HN 0.472 nan 8.280 nan 0.000 0.519 21 Y N -0.160 120.189 120.300 0.082 0.000 2.468 21 Y HA 0.982 5.532 4.550 0.000 0.000 0.342 21 Y C 0.209 176.188 175.900 0.131 0.000 1.021 21 Y CA -1.609 56.537 58.100 0.077 0.000 1.079 21 Y CB 1.227 39.727 38.460 0.067 0.000 1.226 21 Y HN 0.469 nan 8.280 nan 0.000 0.460 22 G N 1.062 110.058 108.800 0.327 0.000 2.938 22 G HA2 0.656 4.616 3.960 0.000 0.000 0.258 22 G HA3 0.656 4.616 3.960 0.000 0.000 0.258 22 G C -1.403 173.673 174.900 0.292 0.000 1.356 22 G CA -1.190 44.117 45.100 0.344 0.000 1.052 22 G HN 0.679 nan 8.290 nan 0.000 0.550 23 E N -0.636 119.718 120.200 0.255 0.000 2.292 23 E HA 0.416 4.767 4.350 0.000 0.000 0.272 23 E C -0.840 175.854 176.600 0.156 0.000 0.881 23 E CA -0.463 56.039 56.400 0.168 0.000 0.754 23 E CB 2.619 32.398 29.700 0.133 0.000 1.201 23 E HN 0.571 nan 8.360 nan 0.000 0.425 24 I N -1.815 118.818 120.570 0.106 0.000 2.797 24 I HA 0.811 4.981 4.170 0.000 0.000 0.307 24 I C 0.090 176.247 176.117 0.067 0.000 1.033 24 I CA -1.059 60.295 61.300 0.090 0.000 1.071 24 I CB 2.063 40.087 38.000 0.040 0.000 1.255 24 I HN 0.465 nan 8.210 nan 0.000 0.445 25 G N 4.733 113.560 108.800 0.046 0.000 2.487 25 G HA2 0.714 4.674 3.960 0.000 0.000 0.314 25 G HA3 0.714 4.674 3.960 0.000 0.000 0.314 25 G C -0.970 173.950 174.900 0.034 0.000 1.267 25 G CA -0.585 44.532 45.100 0.030 0.000 0.937 25 G HN 0.572 nan 8.290 nan 0.000 0.481 26 I N 1.884 122.494 120.570 0.067 0.000 2.433 26 I HA 0.752 4.923 4.170 0.000 0.000 0.292 26 I C 0.619 176.860 176.117 0.207 0.000 1.001 26 I CA -0.365 60.947 61.300 0.020 0.000 1.119 26 I CB 1.901 39.747 38.000 -0.257 0.000 1.289 26 I HN 0.929 nan 8.210 nan 0.000 0.438 27 G N 3.505 112.433 108.800 0.214 0.000 2.662 27 G HA2 -0.088 3.872 3.960 0.000 0.000 0.686 27 G HA3 -0.088 3.872 3.960 0.000 0.000 0.686 27 G C -0.680 174.327 174.900 0.179 0.000 1.271 27 G CA -1.000 44.281 45.100 0.301 0.000 0.816 27 G HN 0.558 nan 8.290 nan 0.000 0.608 28 T N 3.616 118.272 114.554 0.170 0.000 2.977 28 T HA 0.627 4.977 4.350 0.000 0.000 0.346 28 T C -2.374 172.382 174.700 0.092 0.000 1.140 28 T CA -0.652 61.515 62.100 0.112 0.000 1.040 28 T CB 1.906 70.838 68.868 0.106 0.000 1.046 28 T HN 0.526 nan 8.240 nan 0.000 0.494 29 P HA 0.422 nan 4.420 nan 0.000 0.276 29 P C -2.803 174.533 177.300 0.059 0.000 1.252 29 P CA -2.033 61.096 63.100 0.048 0.000 0.802 29 P CB -0.139 31.574 31.700 0.023 0.000 1.035 30 P HA 0.269 nan 4.420 nan 0.000 0.280 30 P C -0.906 176.379 177.300 -0.023 0.000 1.244 30 P CA -0.160 62.961 63.100 0.034 0.000 0.784 30 P CB 0.493 32.205 31.700 0.019 0.000 0.913 31 Q N 1.054 120.830 119.800 -0.041 0.000 2.314 31 Q HA 0.389 4.729 4.340 0.000 0.000 0.259 31 Q C -0.106 175.613 176.000 -0.467 0.000 0.951 31 Q CA -0.489 55.166 55.803 -0.246 0.000 0.909 31 Q CB 1.054 29.738 28.738 -0.090 0.000 1.236 31 Q HN 0.457 nan 8.270 nan 0.000 0.444 32 T N -0.365 113.898 114.554 -0.486 0.000 2.875 32 T HA 0.690 5.040 4.350 0.000 0.000 0.284 32 T C -0.458 173.945 174.700 -0.495 0.000 0.995 32 T CA -0.456 61.440 62.100 -0.341 0.000 1.060 32 T CB 0.595 69.373 68.868 -0.149 0.000 0.967 32 T HN 0.293 nan 8.240 nan 0.000 0.476 33 F N 0.402 120.343 119.950 -0.014 0.000 2.578 33 F HA 0.478 5.005 4.527 0.000 0.000 0.311 33 F C 0.392 176.170 175.800 -0.038 0.000 1.094 33 F CA -1.352 56.629 58.000 -0.031 0.000 0.923 33 F CB 2.465 41.423 39.000 -0.069 0.000 1.230 33 F HN 0.386 nan 8.300 nan 0.000 0.450 34 K N 3.004 123.502 120.400 0.162 0.000 2.276 34 K HA 0.605 4.925 4.320 0.000 0.000 0.285 34 K C -0.739 175.881 176.600 0.033 0.000 1.062 34 K CA -0.529 55.815 56.287 0.093 0.000 0.918 34 K CB 1.388 33.864 32.500 -0.040 0.000 1.055 34 K HN 0.469 nan 8.250 nan 0.000 0.477 35 V N -0.655 119.231 119.914 -0.046 0.000 3.160 35 V HA 0.560 4.680 4.120 0.000 0.000 0.310 35 V C -0.565 175.311 176.094 -0.362 0.000 1.181 35 V CA -1.105 61.035 62.300 -0.266 0.000 1.047 35 V CB 1.901 33.443 31.823 -0.468 0.000 1.068 35 V HN 0.334 nan 8.190 nan 0.000 0.441 36 V N 1.360 120.927 119.914 -0.578 0.000 2.427 36 V HA 0.500 4.620 4.120 0.000 0.000 0.286 36 V C -0.758 175.070 176.094 -0.443 0.000 1.034 36 V CA -0.095 61.911 62.300 -0.488 0.000 0.893 36 V CB 1.311 32.665 31.823 -0.781 0.000 0.982 36 V HN 0.728 nan 8.190 nan 0.000 0.452 37 F N 2.921 122.873 119.950 0.003 0.000 2.313 37 F HA 0.326 4.853 4.527 0.000 0.000 0.369 37 F C 0.352 176.171 175.800 0.031 0.000 1.109 37 F CA -0.505 57.513 58.000 0.031 0.000 1.132 37 F CB 0.911 39.978 39.000 0.113 0.000 1.291 37 F HN 0.466 nan 8.300 nan 0.000 0.496 38 D N 2.052 122.444 120.400 -0.013 0.000 2.411 38 D HA 0.095 4.735 4.640 0.000 0.000 0.225 38 D C 1.067 177.280 176.300 -0.145 0.000 1.156 38 D CA -0.201 53.741 54.000 -0.097 0.000 0.874 38 D CB 0.929 41.648 40.800 -0.135 0.000 1.034 38 D HN 0.523 nan 8.370 nan 0.000 0.502 39 T N 0.124 114.491 114.554 -0.312 0.000 3.215 39 T HA 0.111 4.461 4.350 0.000 0.000 0.254 39 T C 1.632 176.315 174.700 -0.029 0.000 1.149 39 T CA 0.054 61.949 62.100 -0.343 0.000 1.042 39 T CB 0.236 68.543 68.868 -0.934 0.000 0.966 39 T HN 0.324 nan 8.240 nan 0.000 0.534 40 G N 0.841 109.657 108.800 0.026 0.000 2.939 40 G HA2 0.350 4.310 3.960 0.000 0.000 0.210 40 G HA3 0.350 4.310 3.960 0.000 0.000 0.210 40 G C 0.455 175.460 174.900 0.175 0.000 1.160 40 G CA 0.231 45.409 45.100 0.129 0.000 0.770 40 G HN 0.743 nan 8.290 nan 0.000 0.543 41 S N -1.576 114.226 115.700 0.169 0.000 2.685 41 S HA 0.647 5.117 4.470 0.000 0.000 0.282 41 S C -0.141 174.557 174.600 0.164 0.000 1.159 41 S CA -0.077 58.255 58.200 0.221 0.000 0.833 41 S CB 1.876 65.323 63.200 0.413 0.000 1.151 41 S HN -0.047 nan 8.310 nan 0.000 0.485 42 S N 0.768 116.562 115.700 0.157 0.000 3.031 42 S HA 0.391 4.861 4.470 0.000 0.000 0.253 42 S C -0.664 174.006 174.600 0.115 0.000 0.996 42 S CA -0.547 57.722 58.200 0.115 0.000 1.098 42 S CB -0.403 62.862 63.200 0.108 0.000 1.042 42 S HN 0.700 nan 8.310 nan 0.000 0.593 43 N N 0.637 119.433 118.700 0.161 0.000 2.443 43 N HA 0.636 5.376 4.740 0.000 0.000 0.293 43 N C -0.949 174.651 175.510 0.150 0.000 1.159 43 N CA -0.547 52.604 53.050 0.168 0.000 0.904 43 N CB 1.276 39.894 38.487 0.219 0.000 1.214 43 N HN -0.077 nan 8.380 nan 0.000 0.513 44 V N 1.714 121.702 119.914 0.123 0.000 2.547 44 V HA 0.645 4.765 4.120 0.000 0.000 0.299 44 V C -0.723 175.448 176.094 0.129 0.000 1.040 44 V CA -0.504 61.803 62.300 0.012 0.000 0.913 44 V CB 0.753 32.573 31.823 -0.004 0.000 0.992 44 V HN 0.681 nan 8.190 nan 0.000 0.449 45 W N 3.774 125.032 121.300 -0.070 0.000 3.066 45 W HA 0.832 5.492 4.660 0.000 0.000 0.330 45 W C -1.731 174.653 176.519 -0.224 0.000 1.253 45 W CA -1.121 56.172 57.345 -0.085 0.000 1.187 45 W CB 1.101 30.521 29.460 -0.067 0.000 1.434 45 W HN 0.569 nan 8.180 nan 0.000 0.572 46 V N -2.360 117.566 119.914 0.019 0.000 3.114 46 V HA 0.672 4.793 4.120 0.000 0.000 0.308 46 V C -2.938 173.126 176.094 -0.050 0.000 1.168 46 V CA -2.922 59.201 62.300 -0.295 0.000 1.015 46 V CB 1.718 32.997 31.823 -0.907 0.000 1.050 46 V HN 0.290 nan 8.190 nan 0.000 0.433 47 P HA 0.310 nan 4.420 nan 0.000 0.272 47 P C -0.520 176.801 177.300 0.034 0.000 1.223 47 P CA 0.294 63.396 63.100 0.003 0.000 0.784 47 P CB 0.799 32.517 31.700 0.031 0.000 0.923 48 S N 0.296 116.024 115.700 0.047 0.000 2.549 48 S HA 0.267 4.737 4.470 0.000 0.000 0.297 48 S C 1.392 176.058 174.600 0.109 0.000 1.115 48 S CA -0.207 58.058 58.200 0.109 0.000 1.059 48 S CB 0.408 63.650 63.200 0.071 0.000 1.046 48 S HN 0.430 nan 8.310 nan 0.000 0.506 49 S N 3.797 119.563 115.700 0.109 0.000 2.402 49 S HA -0.116 4.354 4.470 0.000 0.000 0.233 49 S C 1.234 175.880 174.600 0.078 0.000 1.030 49 S CA 1.005 59.245 58.200 0.065 0.000 1.003 49 S CB -0.412 62.793 63.200 0.008 0.000 0.813 49 S HN 0.759 nan 8.310 nan 0.000 0.477 50 K N 0.546 121.017 120.400 0.119 0.000 2.505 50 K HA 0.166 4.486 4.320 0.000 0.000 0.192 50 K C 0.440 177.108 176.600 0.112 0.000 1.025 50 K CA -0.108 56.255 56.287 0.127 0.000 1.086 50 K CB -0.462 32.161 32.500 0.206 0.000 0.840 50 K HN 0.504 nan 8.250 nan 0.000 0.514 51 c N 2.288 120.941 118.600 0.089 0.000 2.629 51 c HA 0.111 4.681 4.570 0.000 0.000 0.410 51 c C 1.087 175.252 174.090 0.124 0.000 1.339 51 c CA -0.347 56.024 56.329 0.070 0.000 1.810 51 c CB -0.530 42.000 42.510 0.033 0.000 2.549 51 c HN 0.365 nan 8.230 nan 0.000 0.589 52 S N 4.251 120.069 115.700 0.197 0.000 2.498 52 S HA 0.190 4.661 4.470 0.000 0.000 0.281 52 S C 1.165 175.894 174.600 0.215 0.000 1.265 52 S CA -0.409 57.908 58.200 0.195 0.000 1.071 52 S CB 0.210 63.532 63.200 0.203 0.000 0.894 52 S HN 0.849 nan 8.310 nan 0.000 0.491 53 R N 4.177 124.745 120.500 0.114 0.000 2.369 53 R HA 0.121 4.461 4.340 0.000 0.000 0.200 53 R C 1.293 177.623 176.300 0.050 0.000 1.046 53 R CA 0.431 56.583 56.100 0.086 0.000 1.057 53 R CB -0.543 29.779 30.300 0.036 0.000 0.888 53 R HN 0.545 nan 8.270 nan 0.000 0.474 54 L N -0.617 120.608 121.223 0.003 0.000 2.217 54 L HA -0.028 4.313 4.340 0.000 0.000 0.211 54 L C 0.169 176.944 176.870 -0.158 0.000 1.107 54 L CA 0.813 55.592 54.840 -0.101 0.000 0.783 54 L CB -0.128 41.822 42.059 -0.181 0.000 0.919 54 L HN 0.162 nan 8.230 nan 0.000 0.442 55 Y N -0.028 120.289 120.300 0.029 0.000 2.624 55 Y HA -0.019 4.531 4.550 0.000 0.000 0.354 55 Y C 1.867 177.807 175.900 0.068 0.000 1.051 55 Y CA 0.055 58.177 58.100 0.037 0.000 1.377 55 Y CB 0.054 38.524 38.460 0.017 0.000 1.168 55 Y HN 0.066 nan 8.280 nan 0.000 0.525 56 T N -1.536 113.137 114.554 0.197 0.000 3.113 56 T HA -0.105 4.245 4.350 0.000 0.000 0.263 56 T C 1.980 176.890 174.700 0.350 0.000 1.143 56 T CA 0.662 62.904 62.100 0.238 0.000 1.090 56 T CB -0.035 68.968 68.868 0.225 0.000 0.922 56 T HN 0.663 nan 8.240 nan 0.000 0.521 57 A N 0.567 123.565 122.820 0.296 0.000 1.978 57 A HA -0.045 4.276 4.320 0.000 0.000 0.220 57 A C 2.613 180.410 177.584 0.354 0.000 1.170 57 A CA 1.393 53.623 52.037 0.321 0.000 0.636 57 A CB -1.364 17.724 19.000 0.146 0.000 0.810 57 A HN 0.696 nan 8.150 nan 0.000 0.448 58 c N -1.459 117.277 118.600 0.227 0.000 2.468 58 c HA 0.052 4.622 4.570 0.000 0.000 0.277 58 c C 2.686 176.867 174.090 0.151 0.000 1.400 58 c CA 0.728 57.160 56.329 0.172 0.000 1.770 58 c CB -1.015 41.572 42.510 0.129 0.000 1.905 58 c HN 0.471 nan 8.230 nan 0.000 0.519 59 V N -0.767 119.221 119.914 0.123 0.000 2.323 59 V HA -0.188 3.932 4.120 0.000 0.000 0.244 59 V C 1.607 177.625 176.094 -0.127 0.000 1.041 59 V CA 1.793 64.056 62.300 -0.061 0.000 1.025 59 V CB -0.746 30.950 31.823 -0.212 0.000 0.656 59 V HN 0.550 nan 8.190 nan 0.000 0.451 60 Y N -1.177 119.156 120.300 0.054 0.000 2.477 60 Y HA 0.191 4.742 4.550 0.000 0.000 0.303 60 Y C 1.037 176.776 175.900 -0.270 0.000 1.202 60 Y CA -0.045 58.011 58.100 -0.074 0.000 1.282 60 Y CB -0.475 37.925 38.460 -0.099 0.000 1.071 60 Y HN 0.402 nan 8.280 nan 0.000 0.510 61 H N -1.427 117.702 119.070 0.097 0.000 2.896 61 H HA 0.418 4.974 4.556 0.000 0.000 0.318 61 H C -0.376 174.999 175.328 0.079 0.000 1.409 61 H CA -1.219 54.870 56.048 0.068 0.000 1.328 61 H CB 0.955 30.752 29.762 0.057 0.000 1.940 61 H HN -0.303 nan 8.280 nan 0.000 0.665 62 K N 1.580 122.126 120.400 0.243 0.000 2.206 62 K HA 0.394 4.714 4.320 0.000 0.000 0.264 62 K C -1.433 175.430 176.600 0.438 0.000 0.967 62 K CA -0.421 56.020 56.287 0.257 0.000 0.844 62 K CB 0.689 33.312 32.500 0.206 0.000 1.099 62 K HN 0.465 nan 8.250 nan 0.000 0.441 63 L N 3.328 124.781 121.223 0.383 0.000 2.342 63 L HA 0.503 4.844 4.340 0.000 0.000 0.271 63 L C -0.059 177.102 176.870 0.486 0.000 1.008 63 L CA -1.138 53.917 54.840 0.359 0.000 0.818 63 L CB 1.278 43.447 42.059 0.183 0.000 1.296 63 L HN 0.461 nan 8.230 nan 0.000 0.427 64 F N 1.923 122.060 119.950 0.310 0.000 2.439 64 F HA 0.154 4.681 4.527 0.000 0.000 0.356 64 F C 0.369 176.269 175.800 0.168 0.000 1.161 64 F CA -0.295 57.914 58.000 0.348 0.000 1.151 64 F CB 0.311 39.430 39.000 0.197 0.000 1.222 64 F HN 0.461 nan 8.300 nan 0.000 0.558 65 D N 5.494 125.630 120.400 -0.440 0.000 2.422 65 D HA 0.210 4.850 4.640 0.000 0.000 0.227 65 D C 0.793 176.655 176.300 -0.730 0.000 1.190 65 D CA 0.055 53.808 54.000 -0.411 0.000 0.905 65 D CB 1.214 41.883 40.800 -0.218 0.000 1.034 65 D HN 0.632 nan 8.370 nan 0.000 0.507 66 A N 2.591 124.953 122.820 -0.763 0.000 2.239 66 A HA -0.031 4.290 4.320 0.000 0.000 0.209 66 A C 1.395 178.675 177.584 -0.505 0.000 1.171 66 A CA 0.477 52.048 52.037 -0.778 0.000 0.768 66 A CB -0.207 18.307 19.000 -0.809 0.000 0.790 66 A HN 0.430 nan 8.150 nan 0.000 0.478 67 S N -1.079 114.431 115.700 -0.316 0.000 2.573 67 S HA 0.230 4.700 4.470 0.000 0.000 0.244 67 S C -0.096 174.443 174.600 -0.101 0.000 0.984 67 S CA -0.080 58.023 58.200 -0.161 0.000 1.001 67 S CB 0.085 63.215 63.200 -0.117 0.000 0.788 67 S HN 0.407 nan 8.310 nan 0.000 0.456 68 D N 0.829 121.157 120.400 -0.121 0.000 2.480 68 D HA 0.164 4.804 4.640 0.000 0.000 0.243 68 D C 0.145 176.443 176.300 -0.003 0.000 1.120 68 D CA 0.100 54.060 54.000 -0.066 0.000 0.835 68 D CB 0.648 41.389 40.800 -0.098 0.000 1.204 68 D HN 0.386 nan 8.370 nan 0.000 0.513 69 S N 0.065 115.784 115.700 0.030 0.000 2.513 69 S HA 0.258 4.728 4.470 0.000 0.000 0.276 69 S C 1.201 175.905 174.600 0.174 0.000 1.254 69 S CA -0.328 57.969 58.200 0.161 0.000 1.053 69 S CB 1.161 64.565 63.200 0.340 0.000 0.958 69 S HN -0.094 nan 8.310 nan 0.000 0.491 70 S N 3.072 118.861 115.700 0.149 0.000 2.446 70 S HA -0.042 4.428 4.470 0.000 0.000 0.225 70 S C 1.842 176.538 174.600 0.158 0.000 1.016 70 S CA 0.860 59.139 58.200 0.131 0.000 0.943 70 S CB -0.043 63.212 63.200 0.091 0.000 0.786 70 S HN 0.880 nan 8.310 nan 0.000 0.508 71 S N 0.442 116.255 115.700 0.189 0.000 2.528 71 S HA 0.099 4.569 4.470 0.000 0.000 0.219 71 S C 0.514 175.258 174.600 0.239 0.000 0.985 71 S CA -0.430 57.880 58.200 0.184 0.000 0.914 71 S CB -0.683 62.618 63.200 0.168 0.000 0.776 71 S HN 0.555 nan 8.310 nan 0.000 0.526 72 Y N 3.586 124.008 120.300 0.202 0.000 2.811 72 Y HA 0.229 4.779 4.550 0.000 0.000 0.334 72 Y C -0.106 175.898 175.900 0.173 0.000 1.247 72 Y CA -0.108 58.139 58.100 0.246 0.000 1.526 72 Y CB 0.304 38.951 38.460 0.311 0.000 1.284 72 Y HN 0.004 nan 8.280 nan 0.000 0.586 73 K N 5.668 125.774 120.400 -0.491 0.000 2.413 73 K HA 0.129 4.449 4.320 0.000 0.000 0.257 73 K C -1.111 175.081 176.600 -0.680 0.000 0.946 73 K CA -1.061 54.948 56.287 -0.463 0.000 0.823 73 K CB 0.977 33.373 32.500 -0.173 0.000 1.109 73 K HN 0.730 nan 8.250 nan 0.000 0.427 74 H N 2.118 120.723 119.070 -0.775 0.000 2.929 74 H HA -0.005 4.551 4.556 0.000 0.000 0.358 74 H C 0.376 175.601 175.328 -0.173 0.000 1.111 74 H CA 1.142 56.959 56.048 -0.385 0.000 1.409 74 H CB 0.642 30.341 29.762 -0.106 0.000 1.373 74 H HN 0.766 nan 8.280 nan 0.000 0.610 75 N N 1.426 119.830 118.700 -0.494 0.000 2.128 75 N HA -0.029 4.711 4.740 0.000 0.000 0.276 75 N C 1.069 176.231 175.510 -0.581 0.000 1.008 75 N CA 0.808 53.600 53.050 -0.430 0.000 0.762 75 N CB 0.221 38.580 38.487 -0.213 0.000 1.811 75 N HN 0.806 nan 8.380 nan 0.000 0.722 76 G N 1.074 109.617 108.800 -0.429 0.000 2.189 76 G HA2 -0.272 3.688 3.960 0.000 0.000 0.267 76 G HA3 -0.272 3.688 3.960 0.000 0.000 0.267 76 G C -0.010 174.862 174.900 -0.047 0.000 0.975 76 G CA 1.194 46.160 45.100 -0.223 0.000 0.644 76 G HN 0.479 nan 8.290 nan 0.000 0.537 77 T N 1.834 116.366 114.554 -0.035 0.000 2.853 77 T HA 0.407 4.758 4.350 0.000 0.000 0.298 77 T C 0.393 175.119 174.700 0.044 0.000 0.978 77 T CA -0.041 62.053 62.100 -0.009 0.000 1.152 77 T CB 1.637 70.489 68.868 -0.026 0.000 0.914 77 T HN 0.333 nan 8.240 nan 0.000 0.539 78 E N 1.785 122.009 120.200 0.041 0.000 2.390 78 E HA 0.397 4.747 4.350 0.000 0.000 0.261 78 E C -0.297 176.307 176.600 0.005 0.000 1.076 78 E CA -0.332 56.100 56.400 0.053 0.000 0.905 78 E CB 0.843 30.563 29.700 0.033 0.000 0.984 78 E HN 0.523 nan 8.360 nan 0.000 0.427 79 L N -1.087 120.126 121.223 -0.018 0.000 2.465 79 L HA 0.611 4.952 4.340 0.000 0.000 0.257 79 L C -0.560 176.259 176.870 -0.085 0.000 0.988 79 L CA -0.699 54.112 54.840 -0.048 0.000 0.827 79 L CB 2.068 44.098 42.059 -0.048 0.000 1.397 79 L HN 0.137 nan 8.230 nan 0.000 0.410 80 T N 2.434 116.927 114.554 -0.100 0.000 2.861 80 T HA 0.703 5.053 4.350 0.000 0.000 0.287 80 T C -0.775 173.820 174.700 -0.176 0.000 1.003 80 T CA -0.281 61.735 62.100 -0.140 0.000 0.977 80 T CB 1.309 70.115 68.868 -0.103 0.000 0.996 80 T HN 0.588 nan 8.240 nan 0.000 0.448 81 L N 3.680 124.748 121.223 -0.260 0.000 2.276 81 L HA 0.537 4.877 4.340 0.000 0.000 0.286 81 L C 0.412 177.020 176.870 -0.437 0.000 1.024 81 L CA -0.593 54.017 54.840 -0.384 0.000 0.826 81 L CB 1.049 42.845 42.059 -0.439 0.000 1.211 81 L HN 0.335 nan 8.230 nan 0.000 0.422 82 R N 2.902 123.169 120.500 -0.389 0.000 2.280 82 R HA 0.382 4.722 4.340 0.000 0.000 0.326 82 R C -1.098 175.040 176.300 -0.270 0.000 1.080 82 R CA -0.374 55.585 56.100 -0.236 0.000 1.002 82 R CB 0.533 30.760 30.300 -0.121 0.000 1.136 82 R HN 0.337 nan 8.270 nan 0.000 0.509 83 Y N -0.194 120.163 120.300 0.095 0.000 2.374 83 Y HA 0.036 4.587 4.550 0.000 0.000 0.322 83 Y C 1.900 177.855 175.900 0.091 0.000 1.275 83 Y CA -0.285 57.886 58.100 0.118 0.000 1.307 83 Y CB 1.321 39.894 38.460 0.188 0.000 1.282 83 Y HN 0.566 nan 8.280 nan 0.000 0.509 84 S N -1.400 114.450 115.700 0.250 0.000 2.440 84 S HA -0.213 4.257 4.470 0.000 0.000 0.240 84 S C 1.213 175.897 174.600 0.140 0.000 1.014 84 S CA 1.856 60.153 58.200 0.161 0.000 0.980 84 S CB -0.953 62.335 63.200 0.148 0.000 0.775 84 S HN 0.859 nan 8.310 nan 0.000 0.499 85 T N -3.145 111.502 114.554 0.154 0.000 3.044 85 T HA 0.610 4.960 4.350 0.000 0.000 0.260 85 T C 0.690 175.426 174.700 0.059 0.000 1.019 85 T CA 0.112 62.251 62.100 0.065 0.000 0.921 85 T CB 0.619 69.476 68.868 -0.019 0.000 1.053 85 T HN 1.049 nan 8.240 nan 0.000 0.533 86 G N 0.131 109.033 108.800 0.169 0.000 2.350 86 G HA2 0.406 4.366 3.960 0.000 0.000 0.305 86 G HA3 0.406 4.366 3.960 0.000 0.000 0.305 86 G C -1.288 173.820 174.900 0.347 0.000 1.479 86 G CA -0.794 44.436 45.100 0.216 0.000 0.949 86 G HN 0.204 nan 8.290 nan 0.000 0.651 87 T N 0.035 114.733 114.554 0.240 0.000 2.856 87 T HA 0.766 5.116 4.350 0.000 0.000 0.283 87 T C 0.204 174.875 174.700 -0.050 0.000 1.008 87 T CA -0.266 61.888 62.100 0.091 0.000 0.997 87 T CB 1.637 70.514 68.868 0.016 0.000 0.992 87 T HN 1.591 nan 8.240 nan 0.000 0.454 88 V N -0.191 119.579 119.914 -0.239 0.000 2.823 88 V HA 0.947 5.067 4.120 0.000 0.000 0.312 88 V C -0.238 175.608 176.094 -0.414 0.000 1.072 88 V CA -0.874 61.135 62.300 -0.485 0.000 0.937 88 V CB 1.843 33.086 31.823 -0.967 0.000 1.013 88 V HN 0.842 nan 8.190 nan 0.000 0.430 89 S N 1.147 116.626 115.700 -0.367 0.000 2.599 89 S HA 1.028 5.498 4.470 0.000 0.000 0.294 89 S C -0.102 174.361 174.600 -0.227 0.000 1.094 89 S CA 0.428 58.477 58.200 -0.250 0.000 0.931 89 S CB 1.707 64.805 63.200 -0.170 0.000 1.093 89 S HN 2.208 nan 8.310 nan 0.000 0.488 90 G N 1.388 110.111 108.800 -0.128 0.000 2.356 90 G HA2 0.470 4.430 3.960 0.000 0.000 0.281 90 G HA3 0.470 4.430 3.960 0.000 0.000 0.281 90 G C -1.724 173.208 174.900 0.054 0.000 1.246 90 G CA -0.097 44.966 45.100 -0.062 0.000 0.889 90 G HN 1.261 nan 8.290 nan 0.000 0.486 91 F N -1.272 118.641 119.950 -0.062 0.000 2.650 91 F HA 0.857 5.384 4.527 0.000 0.000 0.320 91 F C -0.462 175.285 175.800 -0.088 0.000 1.091 91 F CA -1.647 56.314 58.000 -0.066 0.000 0.962 91 F CB 1.010 39.984 39.000 -0.044 0.000 1.363 91 F HN 0.501 nan 8.300 nan 0.000 0.482 92 L N 1.631 122.878 121.223 0.039 0.000 2.436 92 L HA 0.524 4.864 4.340 0.000 0.000 0.265 92 L C 0.006 176.778 176.870 -0.165 0.000 1.168 92 L CA 0.016 54.778 54.840 -0.130 0.000 0.815 92 L CB 1.453 43.453 42.059 -0.098 0.000 1.109 92 L HN 0.878 nan 8.230 nan 0.000 0.462 93 S N 0.913 116.359 115.700 -0.424 0.000 2.625 93 S HA 0.454 4.924 4.470 0.000 0.000 0.271 93 S C -1.445 172.801 174.600 -0.590 0.000 1.161 93 S CA -0.587 57.328 58.200 -0.475 0.000 0.820 93 S CB 2.509 65.287 63.200 -0.704 0.000 1.137 93 S HN 0.595 nan 8.310 nan 0.000 0.470 94 Q N 1.023 120.626 119.800 -0.328 0.000 2.331 94 Q HA 0.619 4.959 4.340 0.000 0.000 0.272 94 Q C -2.161 173.927 176.000 0.147 0.000 1.062 94 Q CA -0.483 55.259 55.803 -0.101 0.000 0.806 94 Q CB 1.838 30.530 28.738 -0.077 0.000 1.312 94 Q HN 0.653 nan 8.270 nan 0.000 0.431 95 D N 1.401 122.008 120.400 0.345 0.000 2.713 95 D HA 0.292 4.932 4.640 0.000 0.000 0.306 95 D C -1.438 174.996 176.300 0.222 0.000 1.299 95 D CA -0.528 53.678 54.000 0.342 0.000 0.823 95 D CB 1.247 42.340 40.800 0.488 0.000 1.353 95 D HN 0.546 nan 8.370 nan 0.000 0.447 96 I N 0.062 120.730 120.570 0.162 0.000 2.312 96 I HA 0.471 4.641 4.170 0.000 0.000 0.291 96 I C -0.011 176.142 176.117 0.060 0.000 1.031 96 I CA -0.212 61.149 61.300 0.101 0.000 1.293 96 I CB 0.385 38.440 38.000 0.091 0.000 1.403 96 I HN 0.173 nan 8.210 nan 0.000 0.484 97 I N 5.129 125.715 120.570 0.027 0.000 2.498 97 I HA 0.393 4.563 4.170 0.000 0.000 0.301 97 I C 0.171 176.301 176.117 0.022 0.000 0.984 97 I CA -0.536 60.755 61.300 -0.015 0.000 1.204 97 I CB 1.861 39.824 38.000 -0.062 0.000 1.362 97 I HN 0.594 nan 8.210 nan 0.000 0.471 98 T N 4.766 119.338 114.554 0.029 0.000 2.794 98 T HA 0.472 4.822 4.350 0.000 0.000 0.280 98 T C -0.380 174.356 174.700 0.061 0.000 0.987 98 T CA -0.393 61.733 62.100 0.043 0.000 0.993 98 T CB 1.463 70.357 68.868 0.042 0.000 0.939 98 T HN 0.260 nan 8.240 nan 0.000 0.449 99 V N 2.551 122.504 119.914 0.065 0.000 2.398 99 V HA 0.580 4.700 4.120 0.000 0.000 0.282 99 V C 0.750 176.871 176.094 0.044 0.000 1.014 99 V CA -0.940 61.414 62.300 0.089 0.000 0.838 99 V CB 0.942 32.829 31.823 0.106 0.000 1.018 99 V HN 1.203 nan 8.190 nan 0.000 0.432 100 G N 3.511 112.336 108.800 0.041 0.000 2.325 100 G HA2 0.135 4.095 3.960 0.000 0.000 0.274 100 G HA3 0.135 4.095 3.960 0.000 0.000 0.274 100 G C 1.258 176.172 174.900 0.022 0.000 0.921 100 G CA 0.944 46.056 45.100 0.020 0.000 1.340 100 G HN 2.148 nan 8.290 nan 0.000 0.447 101 G N 0.616 109.433 108.800 0.028 0.000 4.039 101 G HA2 -0.322 3.638 3.960 0.000 0.000 0.220 101 G HA3 -0.322 3.638 3.960 0.000 0.000 0.220 101 G C 0.887 175.803 174.900 0.027 0.000 1.391 101 G CA 0.518 45.633 45.100 0.026 0.000 0.920 101 G HN 1.569 nan 8.290 nan 0.000 0.599 102 I N 2.078 122.665 120.570 0.028 0.000 2.872 102 I HA 0.367 4.537 4.170 0.000 0.000 0.291 102 I C 0.691 176.827 176.117 0.031 0.000 1.216 102 I CA 0.962 62.278 61.300 0.028 0.000 1.424 102 I CB 0.738 38.757 38.000 0.031 0.000 1.351 102 I HN 0.227 nan 8.210 nan 0.000 0.592 103 T N 5.320 119.891 114.554 0.028 0.000 2.848 103 T HA 0.603 4.953 4.350 0.000 0.000 0.285 103 T C -0.776 173.942 174.700 0.030 0.000 0.995 103 T CA -0.529 61.590 62.100 0.032 0.000 0.970 103 T CB 1.403 70.290 68.868 0.032 0.000 0.976 103 T HN 0.452 nan 8.240 nan 0.000 0.441 104 V N 1.247 121.182 119.914 0.035 0.000 2.876 104 V HA 0.853 4.973 4.120 0.000 0.000 0.312 104 V C 0.218 176.341 176.094 0.047 0.000 1.085 104 V CA -1.167 61.153 62.300 0.034 0.000 0.945 104 V CB 1.448 33.291 31.823 0.032 0.000 1.017 104 V HN 0.919 nan 8.190 nan 0.000 0.428 105 T N 1.216 115.800 114.554 0.050 0.000 2.913 105 T HA 0.634 4.984 4.350 0.000 0.000 0.297 105 T C -0.336 174.411 174.700 0.078 0.000 1.029 105 T CA -0.219 61.923 62.100 0.069 0.000 1.104 105 T CB 1.417 70.319 68.868 0.056 0.000 0.964 105 T HN 1.192 nan 8.240 nan 0.000 0.532 106 Q N 1.460 121.333 119.800 0.122 0.000 2.309 106 Q HA 0.438 4.778 4.340 0.000 0.000 0.273 106 Q C -1.326 174.784 176.000 0.184 0.000 1.040 106 Q CA -0.563 55.319 55.803 0.133 0.000 0.834 106 Q CB 1.900 30.712 28.738 0.123 0.000 1.345 106 Q HN 0.798 nan 8.270 nan 0.000 0.414 107 M N 5.040 124.700 119.600 0.101 0.000 2.162 107 M HA 0.411 4.891 4.480 0.000 0.000 0.356 107 M C -0.636 175.723 176.300 0.098 0.000 1.303 107 M CA -0.138 55.176 55.300 0.023 0.000 1.116 107 M CB -0.131 32.459 32.600 -0.017 0.000 1.632 107 M HN 0.659 nan 8.290 nan 0.000 0.469 108 F N 0.136 120.052 119.950 -0.056 0.000 2.691 108 F HA 0.952 5.479 4.527 0.000 0.000 0.334 108 F C 0.042 175.791 175.800 -0.086 0.000 1.107 108 F CA -1.323 56.636 58.000 -0.070 0.000 0.991 108 F CB 0.825 39.749 39.000 -0.127 0.000 1.400 108 F HN 0.477 nan 8.300 nan 0.000 0.503 109 G N 0.037 108.917 108.800 0.133 0.000 2.371 109 G HA2 0.484 4.445 3.960 0.000 0.000 0.326 109 G HA3 0.484 4.445 3.960 0.000 0.000 0.326 109 G C -1.691 173.193 174.900 -0.027 0.000 1.127 109 G CA -0.606 44.465 45.100 -0.048 0.000 0.885 109 G HN 0.724 nan 8.290 nan 0.000 0.477 110 E N 1.356 121.341 120.200 -0.358 0.000 2.081 110 E HA 0.306 4.656 4.350 0.000 0.000 0.276 110 E C -0.420 175.992 176.600 -0.313 0.000 0.950 110 E CA -0.427 55.789 56.400 -0.307 0.000 0.776 110 E CB 1.714 31.022 29.700 -0.654 0.000 1.094 110 E HN 0.192 nan 8.360 nan 0.000 0.402 111 V N 3.715 123.535 119.914 -0.158 0.000 2.555 111 V HA 0.025 4.145 4.120 0.000 0.000 0.286 111 V C 1.190 177.171 176.094 -0.188 0.000 1.044 111 V CA 0.624 62.776 62.300 -0.247 0.000 1.026 111 V CB 1.332 32.920 31.823 -0.392 0.000 0.981 111 V HN 0.881 nan 8.190 nan 0.000 0.480 112 T N 0.932 115.378 114.554 -0.181 0.000 3.010 112 T HA 0.335 4.686 4.350 0.000 0.000 0.257 112 T C 0.249 174.779 174.700 -0.283 0.000 1.020 112 T CA -0.189 61.845 62.100 -0.110 0.000 0.938 112 T CB 0.184 69.081 68.868 0.048 0.000 1.049 112 T HN 0.631 nan 8.240 nan 0.000 0.522 113 E N 1.019 120.936 120.200 -0.471 0.000 2.283 113 E HA 0.508 4.858 4.350 0.000 0.000 0.258 113 E C -1.620 174.496 176.600 -0.806 0.000 0.893 113 E CA -0.230 55.634 56.400 -0.894 0.000 0.798 113 E CB 2.170 31.553 29.700 -0.528 0.000 1.242 113 E HN 0.208 nan 8.360 nan 0.000 0.414 114 M N 5.088 124.153 119.600 -0.892 0.000 2.035 114 M HA 0.323 4.803 4.480 0.000 0.000 0.286 114 M C -2.655 173.529 176.300 -0.194 0.000 0.907 114 M CA -2.144 52.844 55.300 -0.519 0.000 0.935 114 M CB 1.702 34.042 32.600 -0.433 0.000 1.557 114 M HN 0.178 nan 8.290 nan 0.000 0.426 115 P HA 0.128 nan 4.420 nan 0.000 0.271 115 P C 0.173 177.615 177.300 0.237 0.000 1.226 115 P CA 0.204 63.418 63.100 0.190 0.000 0.765 115 P CB 1.140 32.941 31.700 0.169 0.000 0.835 116 A N 5.029 127.971 122.820 0.203 0.000 1.927 116 A HA -0.150 4.170 4.320 0.000 0.000 0.220 116 A C 1.179 178.825 177.584 0.103 0.000 1.185 116 A CA 1.336 53.464 52.037 0.152 0.000 0.639 116 A CB -0.967 18.100 19.000 0.112 0.000 0.820 116 A HN 0.573 nan 8.150 nan 0.000 0.451 117 L N 0.101 121.371 121.223 0.078 0.000 2.272 117 L HA 0.352 4.692 4.340 0.000 0.000 0.289 117 L C -1.647 175.219 176.870 -0.006 0.000 1.032 117 L CA -1.247 53.590 54.840 -0.005 0.000 0.810 117 L CB 1.982 44.028 42.059 -0.022 0.000 1.205 117 L HN 0.120 nan 8.230 nan 0.000 0.422 118 P HA 0.144 nan 4.420 nan 0.000 0.280 118 P C 0.687 177.807 177.300 -0.299 0.000 1.431 118 P CA 0.076 63.008 63.100 -0.280 0.000 1.058 118 P CB 0.234 31.703 31.700 -0.384 0.000 1.521 119 F N -0.856 119.042 119.950 -0.086 0.000 2.811 119 F HA 0.163 4.690 4.527 0.000 0.000 0.301 119 F C 2.267 177.996 175.800 -0.119 0.000 1.151 119 F CA 0.411 58.320 58.000 -0.153 0.000 1.412 119 F CB -0.350 38.559 39.000 -0.153 0.000 1.113 119 F HN -0.150 nan 8.300 nan 0.000 0.579 120 M N -0.505 119.132 119.600 0.062 0.000 2.394 120 M HA -0.032 4.448 4.480 0.000 0.000 0.264 120 M C 1.727 177.975 176.300 -0.087 0.000 1.073 120 M CA 1.244 56.552 55.300 0.012 0.000 1.111 120 M CB -0.714 31.861 32.600 -0.042 0.000 1.401 120 M HN 0.229 nan 8.290 nan 0.000 0.448 121 L N -0.408 120.744 121.223 -0.118 0.000 2.592 121 L HA 0.241 4.581 4.340 0.000 0.000 0.227 121 L C 0.599 177.339 176.870 -0.218 0.000 1.127 121 L CA -0.170 54.570 54.840 -0.167 0.000 0.884 121 L CB 0.045 42.004 42.059 -0.166 0.000 1.065 121 L HN 0.046 nan 8.230 nan 0.000 0.457 122 A N -0.499 122.163 122.820 -0.263 0.000 2.260 122 A HA 0.255 4.575 4.320 0.000 0.000 0.312 122 A C 0.982 178.290 177.584 -0.460 0.000 1.321 122 A CA -0.431 51.320 52.037 -0.477 0.000 0.928 122 A CB 0.257 18.707 19.000 -0.917 0.000 1.158 122 A HN 0.123 nan 8.150 nan 0.000 0.542 123 E N 1.458 121.395 120.200 -0.438 0.000 2.409 123 E HA -0.065 4.285 4.350 0.000 0.000 0.198 123 E C 0.018 176.291 176.600 -0.545 0.000 1.024 123 E CA 0.592 56.699 56.400 -0.487 0.000 0.861 123 E CB -0.266 29.114 29.700 -0.533 0.000 0.788 123 E HN 0.740 nan 8.360 nan 0.000 0.521 124 F N -1.004 118.742 119.950 -0.340 0.000 2.399 124 F HA 0.381 4.908 4.527 0.000 0.000 0.328 124 F C 0.965 176.709 175.800 -0.094 0.000 1.084 124 F CA -1.111 56.679 58.000 -0.350 0.000 1.053 124 F CB 0.774 39.634 39.000 -0.234 0.000 1.209 124 F HN -0.356 nan 8.300 nan 0.000 0.502 125 D N 0.871 121.330 120.400 0.097 0.000 2.216 125 D HA 0.207 4.847 4.640 0.000 0.000 0.208 125 D C 0.826 177.097 176.300 -0.049 0.000 0.960 125 D CA 1.188 55.260 54.000 0.120 0.000 0.861 125 D CB 0.489 41.397 40.800 0.180 0.000 0.985 125 D HN 0.777 nan 8.370 nan 0.000 0.493 126 G N -0.330 108.381 108.800 -0.149 0.000 2.749 126 G HA2 0.470 4.430 3.960 0.000 0.000 0.300 126 G HA3 0.470 4.430 3.960 0.000 0.000 0.300 126 G C -1.651 172.741 174.900 -0.847 0.000 1.352 126 G CA -0.375 44.289 45.100 -0.727 0.000 0.789 126 G HN -0.053 nan 8.290 nan 0.000 0.509 127 V N -0.139 119.006 119.914 -1.283 0.000 2.555 127 V HA 0.585 4.705 4.120 0.000 0.000 0.302 127 V C -0.516 175.204 176.094 -0.624 0.000 1.038 127 V CA -0.660 61.092 62.300 -0.913 0.000 0.887 127 V CB 1.751 33.029 31.823 -0.908 0.000 0.991 127 V HN 0.506 nan 8.190 nan 0.000 0.434 128 V N 4.161 123.774 119.914 -0.502 0.000 2.304 128 V HA 0.513 4.633 4.120 0.000 0.000 0.278 128 V C 0.802 176.798 176.094 -0.162 0.000 1.018 128 V CA -0.394 61.716 62.300 -0.318 0.000 0.814 128 V CB 1.422 33.011 31.823 -0.391 0.000 1.021 128 V HN 0.991 nan 8.190 nan 0.000 0.440 129 G N 3.784 112.541 108.800 -0.073 0.000 2.365 129 G HA2 0.326 4.286 3.960 0.000 0.000 0.249 129 G HA3 0.326 4.286 3.960 0.000 0.000 0.249 129 G C 0.204 175.095 174.900 -0.014 0.000 1.288 129 G CA -0.257 44.841 45.100 -0.004 0.000 0.887 129 G HN 0.665 nan 8.290 nan 0.000 0.524 130 M N 2.831 122.399 119.600 -0.053 0.000 2.405 130 M HA 0.292 4.772 4.480 0.000 0.000 0.292 130 M C 1.286 177.580 176.300 -0.008 0.000 1.111 130 M CA -0.135 55.068 55.300 -0.161 0.000 0.979 130 M CB 0.404 32.803 32.600 -0.336 0.000 1.426 130 M HN 0.588 nan 8.290 nan 0.000 0.509 131 G N -0.714 108.131 108.800 0.075 0.000 2.494 131 G HA2 0.412 4.373 3.960 0.000 0.000 0.270 131 G HA3 0.412 4.373 3.960 0.000 0.000 0.270 131 G C -0.508 174.316 174.900 -0.127 0.000 1.423 131 G CA -0.581 44.578 45.100 0.099 0.000 1.055 131 G HN 0.192 nan 8.290 nan 0.000 0.536 132 F N -1.629 118.347 119.950 0.042 0.000 2.364 132 F HA 0.414 4.941 4.527 0.000 0.000 0.316 132 F C 1.598 177.411 175.800 0.021 0.000 1.133 132 F CA -0.533 57.461 58.000 -0.009 0.000 1.051 132 F CB 1.233 40.149 39.000 -0.140 0.000 1.342 132 F HN 0.184 nan 8.300 nan 0.000 0.507 133 I N 0.229 120.942 120.570 0.238 0.000 3.111 133 I HA -0.094 4.076 4.170 0.000 0.000 0.272 133 I C 1.126 177.302 176.117 0.097 0.000 1.268 133 I CA 0.772 62.151 61.300 0.132 0.000 1.467 133 I CB -0.112 37.950 38.000 0.103 0.000 1.087 133 I HN 0.622 nan 8.210 nan 0.000 0.467 134 E N 0.550 120.811 120.200 0.100 0.000 2.482 134 E HA -0.184 4.166 4.350 0.000 0.000 0.196 134 E C 1.271 177.905 176.600 0.057 0.000 1.047 134 E CA 0.510 56.940 56.400 0.049 0.000 0.869 134 E CB 0.042 29.744 29.700 0.004 0.000 0.836 134 E HN 0.668 nan 8.360 nan 0.000 0.520 135 Q N -0.756 119.098 119.800 0.090 0.000 2.159 135 Q HA 0.450 4.790 4.340 0.000 0.000 0.217 135 Q C -0.040 176.005 176.000 0.074 0.000 0.818 135 Q CA -0.250 55.600 55.803 0.080 0.000 1.008 135 Q CB 0.941 29.743 28.738 0.107 0.000 1.148 135 Q HN 0.043 nan 8.270 nan 0.000 0.491 136 A N 1.746 124.609 122.820 0.071 0.000 2.309 136 A HA 0.436 4.756 4.320 0.000 0.000 0.290 136 A C -0.042 177.565 177.584 0.037 0.000 1.206 136 A CA -0.647 51.429 52.037 0.065 0.000 0.850 136 A CB 0.178 19.219 19.000 0.069 0.000 1.118 136 A HN 0.455 nan 8.150 nan 0.000 0.523 137 I N 2.399 122.982 120.570 0.021 0.000 2.668 137 I HA 0.181 4.351 4.170 0.000 0.000 0.285 137 I C 1.486 177.604 176.117 0.000 0.000 1.168 137 I CA 1.477 62.773 61.300 -0.005 0.000 1.424 137 I CB 0.320 38.298 38.000 -0.037 0.000 1.377 137 I HN 1.045 nan 8.210 nan 0.000 0.560 138 G N 5.763 114.560 108.800 -0.004 0.000 2.143 138 G HA2 -0.340 3.620 3.960 0.000 0.000 0.248 138 G HA3 -0.340 3.620 3.960 0.000 0.000 0.248 138 G C 0.840 175.742 174.900 0.003 0.000 0.991 138 G CA 0.315 45.412 45.100 -0.005 0.000 0.689 138 G HN 0.824 nan 8.290 nan 0.000 0.522 139 R N -2.996 117.512 120.500 0.013 0.000 4.024 139 R HA -0.215 4.125 4.340 0.000 0.000 0.391 139 R C 0.882 177.197 176.300 0.025 0.000 1.157 139 R CA 0.970 57.083 56.100 0.021 0.000 1.215 139 R CB -2.372 27.936 30.300 0.014 0.000 1.738 139 R HN 0.862 nan 8.270 nan 0.000 0.566 140 V N 3.279 123.207 119.914 0.024 0.000 2.568 140 V HA -0.104 4.016 4.120 0.000 0.000 0.270 140 V C 1.045 177.166 176.094 0.045 0.000 0.963 140 V CA 1.386 63.704 62.300 0.029 0.000 1.161 140 V CB 0.220 32.061 31.823 0.031 0.000 0.969 140 V HN 0.164 nan 8.190 nan 0.000 0.464 141 T N 9.065 123.643 114.554 0.040 0.000 2.750 141 T HA 0.047 4.397 4.350 0.000 0.000 0.277 141 T C -1.948 172.788 174.700 0.059 0.000 0.996 141 T CA -0.337 61.792 62.100 0.048 0.000 1.195 141 T CB 0.133 69.023 68.868 0.036 0.000 0.963 141 T HN 0.492 nan 8.240 nan 0.000 0.516 142 P HA 0.228 nan 4.420 nan 0.000 0.272 142 P C 1.156 178.506 177.300 0.083 0.000 1.223 142 P CA -0.598 62.550 63.100 0.081 0.000 0.784 142 P CB 0.574 32.329 31.700 0.091 0.000 0.923 143 I N 1.482 122.103 120.570 0.086 0.000 2.208 143 I HA -0.247 3.923 4.170 0.000 0.000 0.245 143 I C 1.844 178.042 176.117 0.135 0.000 1.097 143 I CA 1.587 62.943 61.300 0.092 0.000 1.363 143 I CB -0.274 37.781 38.000 0.092 0.000 1.051 143 I HN 0.306 nan 8.210 nan 0.000 0.413 144 F N 0.908 120.831 119.950 -0.045 0.000 2.325 144 F HA -0.209 4.318 4.527 0.000 0.000 0.299 144 F C 1.842 177.655 175.800 0.022 0.000 1.090 144 F CA 1.278 59.252 58.000 -0.042 0.000 1.392 144 F CB -0.058 38.888 39.000 -0.089 0.000 1.053 144 F HN 0.155 nan 8.300 nan 0.000 0.521 145 D N -0.277 120.146 120.400 0.039 0.000 2.219 145 D HA -0.162 4.478 4.640 0.000 0.000 0.205 145 D C 1.794 178.048 176.300 -0.076 0.000 0.970 145 D CA 0.757 54.740 54.000 -0.028 0.000 0.851 145 D CB -0.303 40.525 40.800 0.046 0.000 0.943 145 D HN 0.193 nan 8.370 nan 0.000 0.488 146 N N 0.248 118.921 118.700 -0.045 0.000 2.171 146 N HA -0.033 4.707 4.740 0.000 0.000 0.184 146 N C 1.884 177.345 175.510 -0.082 0.000 1.021 146 N CA 0.517 53.543 53.050 -0.039 0.000 0.854 146 N CB -0.070 38.417 38.487 -0.000 0.000 0.994 146 N HN 0.246 nan 8.380 nan 0.000 0.426 147 I N 1.187 121.678 120.570 -0.131 0.000 2.179 147 I HA -0.226 3.944 4.170 0.000 0.000 0.242 147 I C 1.993 177.972 176.117 -0.230 0.000 1.088 147 I CA 0.742 61.945 61.300 -0.162 0.000 1.357 147 I CB -0.191 37.699 38.000 -0.183 0.000 1.051 147 I HN 0.046 nan 8.210 nan 0.000 0.409 148 I N 0.468 120.811 120.570 -0.379 0.000 2.208 148 I HA -0.259 3.911 4.170 0.000 0.000 0.245 148 I C 2.592 178.628 176.117 -0.136 0.000 1.097 148 I CA 1.623 62.752 61.300 -0.285 0.000 1.363 148 I CB -1.253 36.569 38.000 -0.297 0.000 1.051 148 I HN 0.194 nan 8.210 nan 0.000 0.413 149 S N 0.429 116.072 115.700 -0.095 0.000 2.442 149 S HA -0.153 4.317 4.470 0.000 0.000 0.236 149 S C 1.728 176.303 174.600 -0.041 0.000 1.007 149 S CA 0.723 58.893 58.200 -0.050 0.000 0.965 149 S CB -0.242 62.939 63.200 -0.032 0.000 0.773 149 S HN 0.517 nan 8.310 nan 0.000 0.504 150 Q N 0.300 120.070 119.800 -0.050 0.000 2.439 150 Q HA -0.014 4.326 4.340 0.000 0.000 0.211 150 Q C 1.564 177.548 176.000 -0.027 0.000 0.978 150 Q CA 0.678 56.461 55.803 -0.032 0.000 0.897 150 Q CB -0.405 28.314 28.738 -0.032 0.000 0.956 150 Q HN 0.682 nan 8.270 nan 0.000 0.483 151 G N 0.304 109.083 108.800 -0.035 0.000 2.168 151 G HA2 -0.292 3.668 3.960 0.000 0.000 0.257 151 G HA3 -0.292 3.668 3.960 0.000 0.000 0.257 151 G C 0.801 175.693 174.900 -0.014 0.000 0.997 151 G CA 0.516 45.603 45.100 -0.023 0.000 0.708 151 G HN 0.307 nan 8.290 nan 0.000 0.520 152 V N 0.569 120.471 119.914 -0.021 0.000 2.283 152 V HA 0.196 4.316 4.120 0.000 0.000 0.239 152 V C 2.050 178.147 176.094 0.005 0.000 1.035 152 V CA 1.458 63.754 62.300 -0.006 0.000 1.018 152 V CB -0.434 31.384 31.823 -0.008 0.000 0.658 152 V HN 0.438 nan 8.190 nan 0.000 0.459 153 L N 1.259 122.486 121.223 0.006 0.000 2.543 153 L HA -0.065 4.275 4.340 0.000 0.000 0.285 153 L C 1.760 178.657 176.870 0.045 0.000 1.236 153 L CA 0.455 55.319 54.840 0.039 0.000 0.871 153 L CB -0.130 41.969 42.059 0.066 0.000 1.121 153 L HN 0.212 nan 8.230 nan 0.000 0.501 154 K N 1.570 122.003 120.400 0.056 0.000 2.097 154 K HA -0.043 4.277 4.320 0.000 0.000 0.206 154 K C 0.003 176.637 176.600 0.057 0.000 1.049 154 K CA 1.285 57.602 56.287 0.049 0.000 0.933 154 K CB 0.307 32.837 32.500 0.050 0.000 0.717 154 K HN 0.671 nan 8.250 nan 0.000 0.442 155 E N 0.063 120.312 120.200 0.082 0.000 2.356 155 E HA 0.036 4.386 4.350 0.000 0.000 0.275 155 E C -1.723 174.967 176.600 0.149 0.000 0.904 155 E CA -0.642 55.813 56.400 0.092 0.000 0.757 155 E CB 1.773 31.521 29.700 0.081 0.000 1.232 155 E HN 0.068 nan 8.360 nan 0.000 0.442 156 D N 2.523 123.015 120.400 0.153 0.000 2.558 156 D HA 0.206 4.846 4.640 0.000 0.000 0.221 156 D C -1.064 175.434 176.300 0.330 0.000 1.143 156 D CA -0.307 53.845 54.000 0.254 0.000 1.010 156 D CB -0.017 40.887 40.800 0.173 0.000 1.068 156 D HN 0.253 nan 8.370 nan 0.000 0.511 157 V N -0.133 119.996 119.914 0.359 0.000 3.048 157 V HA 0.757 4.878 4.120 0.000 0.000 0.303 157 V C -0.850 175.355 176.094 0.185 0.000 1.214 157 V CA -1.245 61.162 62.300 0.178 0.000 0.984 157 V CB 1.216 33.056 31.823 0.028 0.000 1.054 157 V HN 0.162 nan 8.190 nan 0.000 0.430 158 F N 0.257 120.139 119.950 -0.113 0.000 2.546 158 F HA 0.955 5.483 4.527 0.000 0.000 0.320 158 F C -0.002 175.778 175.800 -0.032 0.000 1.076 158 F CA -1.270 56.625 58.000 -0.175 0.000 0.928 158 F CB 1.823 40.572 39.000 -0.418 0.000 1.189 158 F HN 0.491 nan 8.300 nan 0.000 0.465 159 S N 1.470 117.229 115.700 0.099 0.000 2.521 159 S HA 0.656 5.126 4.470 0.000 0.000 0.295 159 S C -1.378 173.165 174.600 -0.096 0.000 1.098 159 S CA -0.559 57.651 58.200 0.017 0.000 0.999 159 S CB 1.027 64.266 63.200 0.065 0.000 1.034 159 S HN 0.508 nan 8.310 nan 0.000 0.483 160 F N 2.808 122.565 119.950 -0.322 0.000 2.427 160 F HA 0.418 4.945 4.527 0.000 0.000 0.346 160 F C -0.420 175.058 175.800 -0.538 0.000 1.120 160 F CA -0.703 57.077 58.000 -0.367 0.000 1.033 160 F CB 0.991 39.747 39.000 -0.407 0.000 1.126 160 F HN 0.556 nan 8.300 nan 0.000 0.462 161 Y N 5.322 125.413 120.300 -0.349 0.000 2.328 161 Y HA 0.458 5.008 4.550 0.000 0.000 0.333 161 Y C -1.906 173.998 175.900 0.006 0.000 0.958 161 Y CA -1.722 56.259 58.100 -0.199 0.000 1.167 161 Y CB 0.270 38.744 38.460 0.023 0.000 1.151 161 Y HN 0.376 nan 8.280 nan 0.000 0.470 162 Y N 4.717 124.796 120.300 -0.367 0.000 2.352 162 Y HA 0.353 4.903 4.550 0.000 0.000 0.339 162 Y C -0.100 175.465 175.900 -0.559 0.000 0.992 162 Y CA -1.542 56.205 58.100 -0.588 0.000 1.100 162 Y CB 1.755 39.782 38.460 -0.721 0.000 1.192 162 Y HN 0.716 nan 8.280 nan 0.000 0.458 163 N N 1.359 119.878 118.700 -0.302 0.000 2.384 163 N HA 0.378 5.118 4.740 0.000 0.000 0.301 163 N C -1.082 174.434 175.510 0.010 0.000 1.133 163 N CA -0.794 52.087 53.050 -0.283 0.000 0.853 163 N CB 0.949 39.213 38.487 -0.373 0.000 1.241 163 N HN 0.358 nan 8.380 nan 0.000 0.502 164 R N 1.329 121.855 120.500 0.044 0.000 2.484 164 R HA 0.066 4.406 4.340 0.000 0.000 0.293 164 R C -0.102 176.224 176.300 0.044 0.000 1.023 164 R CA -0.127 56.016 56.100 0.072 0.000 1.037 164 R CB -0.208 30.132 30.300 0.067 0.000 0.951 164 R HN 0.601 nan 8.270 nan 0.000 0.418 165 D N 1.379 121.799 120.400 0.033 0.000 2.400 165 D HA -0.041 4.599 4.640 0.000 0.000 0.238 165 D C -0.684 175.605 176.300 -0.019 0.000 1.157 165 D CA 0.372 54.354 54.000 -0.029 0.000 0.889 165 D CB 0.590 41.333 40.800 -0.095 0.000 1.199 165 D HN 0.475 nan 8.370 nan 0.000 0.436 166 S N -0.482 115.197 115.700 -0.034 0.000 4.018 166 S HA 0.231 4.701 4.470 0.000 0.000 0.314 166 S C -0.101 174.499 174.600 -0.000 0.000 1.088 166 S CA 0.586 58.772 58.200 -0.022 0.000 0.854 166 S CB -2.098 61.092 63.200 -0.017 0.000 0.847 166 S HN 1.195 nan 8.310 nan 0.000 0.558 172 L N 2.446 123.691 121.223 0.037 0.000 2.543 172 L HA 0.662 5.002 4.340 0.000 0.000 0.285 172 L C 1.310 178.174 176.870 -0.011 0.000 1.236 172 L CA 0.318 55.173 54.840 0.026 0.000 0.871 172 L CB 0.014 42.113 42.059 0.067 0.000 1.121 172 L HN 0.718 nan 8.230 nan 0.000 0.501 173 G N 1.737 110.513 108.800 -0.040 0.000 2.551 173 G HA2 0.478 4.438 3.960 0.000 0.000 0.216 173 G HA3 0.478 4.438 3.960 0.000 0.000 0.216 173 G C 0.547 175.420 174.900 -0.044 0.000 1.137 173 G CA 0.366 45.426 45.100 -0.066 0.000 0.798 173 G HN 1.277 nan 8.290 nan 0.000 0.536 174 G N -1.693 107.072 108.800 -0.057 0.000 2.313 174 G HA2 0.461 4.421 3.960 0.000 0.000 0.296 174 G HA3 0.461 4.421 3.960 0.000 0.000 0.296 174 G C -2.179 172.740 174.900 0.033 0.000 1.356 174 G CA -0.309 44.727 45.100 -0.106 0.000 0.833 174 G HN 0.386 nan 8.290 nan 0.000 0.552 175 Q N -0.185 119.668 119.800 0.090 0.000 2.352 175 Q HA 0.507 4.847 4.340 0.000 0.000 0.270 175 Q C -1.738 174.237 176.000 -0.041 0.000 1.006 175 Q CA -0.631 55.227 55.803 0.092 0.000 0.880 175 Q CB 2.181 31.068 28.738 0.248 0.000 1.392 175 Q HN 0.636 nan 8.270 nan 0.000 0.401 176 I N 2.558 122.994 120.570 -0.223 0.000 2.525 176 I HA 0.567 4.737 4.170 0.000 0.000 0.301 176 I C -0.304 175.681 176.117 -0.220 0.000 0.992 176 I CA -1.085 59.938 61.300 -0.462 0.000 1.162 176 I CB 2.053 39.572 38.000 -0.802 0.000 1.332 176 I HN 0.352 nan 8.210 nan 0.000 0.458 177 V N 6.068 125.901 119.914 -0.134 0.000 2.680 177 V HA 0.472 4.592 4.120 0.000 0.000 0.309 177 V C -0.304 175.778 176.094 -0.019 0.000 1.052 177 V CA -0.709 61.583 62.300 -0.013 0.000 0.908 177 V CB 2.189 34.072 31.823 0.100 0.000 1.001 177 V HN 0.444 nan 8.190 nan 0.000 0.431 178 L N 3.475 124.712 121.223 0.023 0.000 2.298 178 L HA 0.705 5.045 4.340 0.000 0.000 0.284 178 L C 0.989 177.964 176.870 0.176 0.000 1.013 178 L CA 0.101 55.009 54.840 0.114 0.000 0.824 178 L CB 1.338 43.460 42.059 0.106 0.000 1.221 178 L HN 1.024 nan 8.230 nan 0.000 0.418 179 G N 2.148 111.098 108.800 0.251 0.000 2.179 179 G HA2 -0.062 3.898 3.960 0.000 0.000 0.220 179 G HA3 -0.062 3.898 3.960 0.000 0.000 0.220 179 G C 0.197 175.184 174.900 0.145 0.000 0.990 179 G CA -0.104 45.119 45.100 0.206 0.000 0.646 179 G HN 1.120 nan 8.290 nan 0.000 0.517 180 G N -1.215 107.664 108.800 0.131 0.000 2.512 180 G HA2 0.836 4.796 3.960 0.000 0.000 0.186 180 G HA3 0.836 4.796 3.960 0.000 0.000 0.186 180 G C -0.630 174.345 174.900 0.125 0.000 1.189 180 G CA 0.879 46.044 45.100 0.109 0.000 0.994 180 G HN 1.978 nan 8.290 nan 0.000 0.506 181 S N -0.205 115.602 115.700 0.178 0.000 2.584 181 S HA 0.500 4.970 4.470 0.000 0.000 0.280 181 S C -2.208 172.586 174.600 0.324 0.000 1.162 181 S CA -0.640 57.741 58.200 0.302 0.000 0.951 181 S CB 2.211 65.554 63.200 0.238 0.000 1.108 181 S HN 0.703 nan 8.310 nan 0.000 0.464 182 D N 3.702 124.286 120.400 0.307 0.000 2.339 182 D HA 0.327 4.967 4.640 0.000 0.000 0.241 182 D C -1.975 174.246 176.300 -0.132 0.000 1.183 182 D CA -1.829 52.217 54.000 0.076 0.000 0.859 182 D CB 1.409 42.229 40.800 0.034 0.000 1.067 182 D HN 0.308 nan 8.370 nan 0.000 0.484 183 P HA 0.135 nan 4.420 nan 0.000 0.228 183 P C 0.082 176.997 177.300 -0.641 0.000 1.764 183 P CA 0.115 62.705 63.100 -0.851 0.000 0.929 183 P CB 0.247 31.533 31.700 -0.690 0.000 1.675 184 Q N -1.113 118.318 119.800 -0.615 0.000 2.189 184 Q HA 0.151 4.491 4.340 0.000 0.000 0.223 184 Q C 0.321 175.954 176.000 -0.612 0.000 0.828 184 Q CA 0.279 55.745 55.803 -0.563 0.000 0.967 184 Q CB 0.271 28.673 28.738 -0.561 0.000 1.139 184 Q HN 0.498 nan 8.270 nan 0.000 0.497 185 H N -1.140 117.673 119.070 -0.429 0.000 2.750 185 H HA 0.210 4.766 4.556 0.000 0.000 0.252 185 H C -1.303 173.816 175.328 -0.348 0.000 1.176 185 H CA -0.467 55.292 56.048 -0.482 0.000 0.987 185 H CB 0.674 30.005 29.762 -0.718 0.000 1.810 185 H HN 0.107 nan 8.280 nan 0.000 0.630 186 Y N -0.557 119.484 120.300 -0.432 0.000 2.552 186 Y HA 0.506 5.056 4.550 0.000 0.000 0.337 186 Y C -1.368 174.356 175.900 -0.293 0.000 1.094 186 Y CA -1.428 56.441 58.100 -0.385 0.000 1.028 186 Y CB 1.384 39.450 38.460 -0.656 0.000 1.321 186 Y HN 0.103 nan 8.280 nan 0.000 0.456 187 E N 1.775 121.938 120.200 -0.062 0.000 2.416 187 E HA 0.754 5.104 4.350 0.000 0.000 0.273 187 E C -0.071 176.504 176.600 -0.042 0.000 0.935 187 E CA -1.046 55.290 56.400 -0.106 0.000 0.784 187 E CB 2.430 32.077 29.700 -0.090 0.000 1.301 187 E HN 1.633 nan 8.360 nan 0.000 0.454 188 G N 1.191 109.962 108.800 -0.048 0.000 2.660 188 G HA2 -0.229 3.731 3.960 0.000 0.000 0.215 188 G HA3 -0.229 3.731 3.960 0.000 0.000 0.215 188 G C -1.057 173.817 174.900 -0.043 0.000 1.345 188 G CA -0.201 44.891 45.100 -0.013 0.000 0.877 188 G HN 0.745 nan 8.290 nan 0.000 0.549 189 N N -1.428 117.250 118.700 -0.038 0.000 2.485 189 N HA 0.663 5.403 4.740 0.000 0.000 0.280 189 N C -0.315 174.937 175.510 -0.431 0.000 1.205 189 N CA -0.726 52.245 53.050 -0.131 0.000 0.959 189 N CB 1.026 39.489 38.487 -0.040 0.000 1.206 189 N HN 0.349 nan 8.380 nan 0.000 0.545 190 F N 0.366 120.093 119.950 -0.372 0.000 2.406 190 F HA 0.192 4.719 4.527 0.000 0.000 0.327 190 F C 0.068 175.244 175.800 -1.040 0.000 1.153 190 F CA 0.142 57.757 58.000 -0.642 0.000 1.218 190 F CB 0.678 39.269 39.000 -0.683 0.000 1.215 190 F HN 0.440 nan 8.300 nan 0.000 0.570 191 H N 1.330 120.396 119.070 -0.006 0.000 2.744 191 H HA 0.317 4.874 4.556 0.000 0.000 0.339 191 H C -1.499 173.829 175.328 0.001 0.000 1.004 191 H CA -0.620 55.478 56.048 0.084 0.000 1.257 191 H CB 0.947 30.826 29.762 0.194 0.000 1.552 191 H HN 0.407 nan 8.280 nan 0.000 0.522 192 Y N 2.840 123.240 120.300 0.166 0.000 2.360 192 Y HA 0.383 4.933 4.550 0.000 0.000 0.337 192 Y C -0.246 175.703 175.900 0.082 0.000 1.039 192 Y CA -0.968 57.163 58.100 0.052 0.000 1.109 192 Y CB 1.249 39.701 38.460 -0.014 0.000 1.201 192 Y HN 0.424 nan 8.280 nan 0.000 0.458 193 I N 3.350 124.036 120.570 0.193 0.000 2.418 193 I HA 0.240 4.411 4.170 0.000 0.000 0.287 193 I C -0.303 175.883 176.117 0.116 0.000 1.008 193 I CA -1.221 60.172 61.300 0.155 0.000 1.104 193 I CB 1.129 39.226 38.000 0.162 0.000 1.264 193 I HN 0.736 nan 8.210 nan 0.000 0.438 194 N N 5.255 124.012 118.700 0.096 0.000 2.424 194 N HA 0.452 5.192 4.740 0.000 0.000 0.257 194 N C -0.388 175.164 175.510 0.069 0.000 1.250 194 N CA -0.751 52.341 53.050 0.071 0.000 0.946 194 N CB 1.299 39.810 38.487 0.040 0.000 1.175 194 N HN 0.364 nan 8.380 nan 0.000 0.477 195 L N 1.550 122.802 121.223 0.049 0.000 2.418 195 L HA 0.171 4.511 4.340 0.000 0.000 0.265 195 L C 1.638 178.510 176.870 0.002 0.000 1.143 195 L CA -0.251 54.609 54.840 0.033 0.000 0.809 195 L CB 0.826 42.868 42.059 -0.027 0.000 1.124 195 L HN 0.609 nan 8.230 nan 0.000 0.456 196 I N 0.706 121.281 120.570 0.007 0.000 2.286 196 I HA -0.138 4.033 4.170 0.000 0.000 0.245 196 I C 0.827 176.919 176.117 -0.041 0.000 1.104 196 I CA 1.205 62.503 61.300 -0.004 0.000 1.397 196 I CB -0.078 37.931 38.000 0.014 0.000 1.072 196 I HN 0.627 nan 8.210 nan 0.000 0.417 197 K N 0.389 120.741 120.400 -0.080 0.000 2.512 197 K HA 0.400 4.720 4.320 0.000 0.000 0.263 197 K C -0.888 175.567 176.600 -0.242 0.000 0.966 197 K CA -0.628 55.583 56.287 -0.127 0.000 0.851 197 K CB 1.228 33.665 32.500 -0.105 0.000 1.395 197 K HN -0.293 nan 8.250 nan 0.000 0.440 198 T N 0.003 114.377 114.554 -0.301 0.000 2.922 198 T HA 0.570 4.921 4.350 0.000 0.000 0.285 198 T C 0.900 175.290 174.700 -0.516 0.000 1.005 198 T CA 0.868 62.631 62.100 -0.562 0.000 1.061 198 T CB 0.993 69.559 68.868 -0.505 0.000 1.007 198 T HN 0.860 nan 8.240 nan 0.000 0.502 199 G N 0.527 108.794 108.800 -0.888 0.000 2.796 199 G HA2 -0.082 3.878 3.960 0.000 0.000 0.198 199 G HA3 -0.082 3.878 3.960 0.000 0.000 0.198 199 G C -0.150 174.608 174.900 -0.236 0.000 1.062 199 G CA 0.116 44.952 45.100 -0.439 0.000 0.752 199 G HN 1.124 nan 8.290 nan 0.000 0.487 200 V N -0.108 119.647 119.914 -0.264 0.000 3.049 200 V HA 0.753 4.873 4.120 0.000 0.000 0.309 200 V C -1.142 174.999 176.094 0.078 0.000 1.148 200 V CA -1.192 61.146 62.300 0.063 0.000 0.990 200 V CB 1.663 33.538 31.823 0.087 0.000 1.039 200 V HN 0.499 nan 8.190 nan 0.000 0.430 201 W N 3.840 125.349 121.300 0.349 0.000 1.438 201 W HA 0.526 5.186 4.660 0.000 0.000 0.455 201 W C 0.419 177.043 176.519 0.175 0.000 0.656 201 W CA 0.041 57.553 57.345 0.278 0.000 2.049 201 W CB 0.108 29.689 29.460 0.202 0.000 1.683 201 W HN 0.659 nan 8.180 nan 0.000 0.228 202 Q N 2.780 122.748 119.800 0.281 0.000 2.356 202 Q HA 0.626 4.966 4.340 0.000 0.000 0.270 202 Q C -0.472 175.616 176.000 0.145 0.000 1.058 202 Q CA -0.815 55.104 55.803 0.193 0.000 0.802 202 Q CB 1.832 30.653 28.738 0.138 0.000 1.303 202 Q HN 0.440 nan 8.270 nan 0.000 0.444 203 I N -0.621 120.026 120.570 0.129 0.000 2.892 203 I HA 0.591 4.761 4.170 0.000 0.000 0.306 203 I C -0.938 175.229 176.117 0.083 0.000 1.078 203 I CA -1.299 60.063 61.300 0.105 0.000 1.032 203 I CB 2.048 40.118 38.000 0.118 0.000 1.229 203 I HN 0.491 nan 8.210 nan 0.000 0.435 204 Q N 4.018 123.863 119.800 0.074 0.000 2.286 204 Q HA 0.462 4.802 4.340 0.000 0.000 0.257 204 Q C -1.119 174.919 176.000 0.063 0.000 0.941 204 Q CA 0.128 55.970 55.803 0.066 0.000 0.912 204 Q CB 1.159 29.932 28.738 0.059 0.000 1.192 204 Q HN 0.790 nan 8.270 nan 0.000 0.410 205 M N 3.942 123.572 119.600 0.050 0.000 2.259 205 M HA 0.499 4.979 4.480 0.000 0.000 0.304 205 M C -1.580 174.736 176.300 0.028 0.000 1.019 205 M CA -0.784 54.535 55.300 0.032 0.000 0.922 205 M CB 1.273 33.854 32.600 -0.032 0.000 1.600 205 M HN 0.459 nan 8.290 nan 0.000 0.433 206 K N 3.508 123.936 120.400 0.047 0.000 2.579 206 K HA 0.776 5.096 4.320 0.000 0.000 0.225 206 K C -0.589 175.974 176.600 -0.062 0.000 0.992 206 K CA -0.464 55.832 56.287 0.014 0.000 1.018 206 K CB 0.735 33.256 32.500 0.035 0.000 1.249 206 K HN 0.906 nan 8.250 nan 0.000 0.489 207 G N 0.571 109.294 108.800 -0.128 0.000 3.355 207 G HA2 -0.030 3.930 3.960 0.000 0.000 0.686 207 G HA3 -0.030 3.930 3.960 0.000 0.000 0.686 207 G C -0.936 173.757 174.900 -0.345 0.000 1.097 207 G CA -0.833 44.115 45.100 -0.253 0.000 0.881 207 G HN 0.353 nan 8.290 nan 0.000 0.550 208 V N 2.036 121.745 119.914 -0.342 0.000 2.612 208 V HA 0.813 4.933 4.120 0.000 0.000 0.301 208 V C 0.608 176.482 176.094 -0.366 0.000 1.046 208 V CA -0.183 61.830 62.300 -0.480 0.000 0.946 208 V CB 2.077 33.547 31.823 -0.589 0.000 1.003 208 V HN 1.179 nan 8.190 nan 0.000 0.459 209 S N 2.875 118.354 115.700 -0.368 0.000 2.659 209 S HA 0.565 5.036 4.470 0.000 0.000 0.312 209 S C -0.634 173.841 174.600 -0.209 0.000 1.114 209 S CA -0.588 57.471 58.200 -0.235 0.000 1.063 209 S CB 1.584 64.686 63.200 -0.164 0.000 0.996 209 S HN 0.388 nan 8.310 nan 0.000 0.478 210 V N 3.805 123.627 119.914 -0.154 0.000 2.407 210 V HA 0.643 4.764 4.120 0.000 0.000 0.278 210 V C 1.292 177.345 176.094 -0.069 0.000 1.037 210 V CA 0.983 63.211 62.300 -0.119 0.000 0.900 210 V CB 0.345 32.107 31.823 -0.102 0.000 0.983 210 V HN 1.256 nan 8.190 nan 0.000 0.459 211 G N 5.486 114.262 108.800 -0.041 0.000 2.677 211 G HA2 -0.386 3.574 3.960 0.000 0.000 0.321 211 G HA3 -0.386 3.574 3.960 0.000 0.000 0.321 211 G C 1.327 176.213 174.900 -0.023 0.000 1.181 211 G CA 1.337 46.428 45.100 -0.015 0.000 0.965 211 G HN 1.159 nan 8.290 nan 0.000 0.548 212 S N -0.593 115.093 115.700 -0.023 0.000 2.355 212 S HA 0.441 4.911 4.470 0.000 0.000 0.216 212 S C 1.293 175.872 174.600 -0.036 0.000 1.037 212 S CA 1.498 59.684 58.200 -0.022 0.000 0.955 212 S CB -0.092 63.098 63.200 -0.016 0.000 0.877 212 S HN 1.313 nan 8.310 nan 0.000 0.488 213 S N 1.657 117.330 115.700 -0.045 0.000 2.608 213 S HA 0.502 4.972 4.470 0.000 0.000 0.291 213 S C -0.530 174.021 174.600 -0.082 0.000 1.146 213 S CA -0.672 57.496 58.200 -0.053 0.000 1.043 213 S CB 1.434 64.610 63.200 -0.040 0.000 1.037 213 S HN 0.399 nan 8.310 nan 0.000 0.520 214 T N 3.733 118.226 114.554 -0.101 0.000 2.825 214 T HA 0.072 4.422 4.350 0.000 0.000 0.270 214 T C 1.296 175.934 174.700 -0.103 0.000 0.919 214 T CA -0.124 61.888 62.100 -0.145 0.000 1.159 214 T CB -0.313 68.447 68.868 -0.179 0.000 0.889 214 T HN 0.382 nan 8.240 nan 0.000 0.565 215 L N 2.597 123.759 121.223 -0.102 0.000 2.141 215 L HA 0.170 4.510 4.340 0.000 0.000 0.209 215 L C 0.509 177.348 176.870 -0.051 0.000 1.094 215 L CA 1.378 56.176 54.840 -0.069 0.000 0.763 215 L CB -0.275 41.740 42.059 -0.073 0.000 0.908 215 L HN 0.455 nan 8.230 nan 0.000 0.437 216 L N -2.767 118.417 121.223 -0.064 0.000 2.568 216 L HA 0.246 4.586 4.340 0.000 0.000 0.257 216 L C 0.265 177.130 176.870 -0.007 0.000 1.024 216 L CA -0.507 54.331 54.840 -0.004 0.000 0.854 216 L CB 1.268 43.355 42.059 0.047 0.000 1.460 216 L HN 0.049 nan 8.230 nan 0.000 0.409 217 c N 2.235 120.875 118.600 0.067 0.000 4.331 217 c HA -0.113 4.457 4.570 0.000 0.000 0.293 217 c C 0.551 174.636 174.090 -0.008 0.000 1.436 217 c CA 0.663 57.030 56.329 0.064 0.000 1.993 217 c CB -2.497 40.038 42.510 0.043 0.000 1.266 217 c HN 0.910 nan 8.230 nan 0.000 0.795 218 E N 0.607 120.794 120.200 -0.022 0.000 2.366 218 E HA 0.341 4.692 4.350 0.000 0.000 0.266 218 E C 0.896 177.492 176.600 -0.007 0.000 1.015 218 E CA 0.933 57.311 56.400 -0.036 0.000 0.906 218 E CB 0.441 30.118 29.700 -0.038 0.000 0.979 218 E HN 0.694 nan 8.360 nan 0.000 0.443 219 D N 1.559 121.956 120.400 -0.005 0.000 2.265 219 D HA -0.128 4.512 4.640 0.000 0.000 0.223 219 D C 0.623 176.934 176.300 0.019 0.000 1.223 219 D CA 1.916 55.922 54.000 0.009 0.000 1.655 219 D CB -1.535 39.274 40.800 0.015 0.000 1.402 219 D HN 0.923 nan 8.370 nan 0.000 0.631 220 G N -0.289 108.527 108.800 0.027 0.000 2.333 220 G HA2 0.516 4.476 3.960 0.000 0.000 0.330 220 G HA3 0.516 4.476 3.960 0.000 0.000 0.330 220 G C -0.758 174.183 174.900 0.069 0.000 1.465 220 G CA 0.183 45.307 45.100 0.040 0.000 0.996 220 G HN 1.248 nan 8.290 nan 0.000 0.655 221 c N -1.086 117.566 118.600 0.086 0.000 3.259 221 c HA 0.830 5.400 4.570 0.000 0.000 0.344 221 c C -0.389 173.782 174.090 0.135 0.000 1.401 221 c CA -1.231 55.183 56.329 0.142 0.000 1.219 221 c CB 0.492 43.157 42.510 0.258 0.000 1.521 221 c HN 1.047 nan 8.230 nan 0.000 0.455 222 L N 1.557 122.882 121.223 0.170 0.000 2.416 222 L HA 0.764 5.104 4.340 0.000 0.000 0.262 222 L C 0.530 177.497 176.870 0.163 0.000 1.093 222 L CA -0.153 54.770 54.840 0.139 0.000 0.801 222 L CB 1.190 43.321 42.059 0.121 0.000 1.191 222 L HN 1.101 nan 8.230 nan 0.000 0.459 223 A N 2.199 125.084 122.820 0.108 0.000 2.499 223 A HA 0.575 4.896 4.320 0.000 0.000 0.280 223 A C -1.043 176.600 177.584 0.097 0.000 1.135 223 A CA -0.482 51.606 52.037 0.085 0.000 0.744 223 A CB 1.013 19.980 19.000 -0.055 0.000 1.213 223 A HN 0.529 nan 8.150 nan 0.000 0.434 224 L N 3.090 124.390 121.223 0.127 0.000 2.417 224 L HA 0.641 4.981 4.340 0.000 0.000 0.268 224 L C -0.668 176.281 176.870 0.133 0.000 1.158 224 L CA 0.347 55.279 54.840 0.153 0.000 0.819 224 L CB 1.188 43.339 42.059 0.154 0.000 1.112 224 L HN 0.352 nan 8.230 nan 0.000 0.458 225 V N 4.733 124.759 119.914 0.186 0.000 2.284 225 V HA 0.301 4.421 4.120 0.000 0.000 0.274 225 V C -0.755 175.428 176.094 0.148 0.000 1.023 225 V CA -0.501 61.899 62.300 0.166 0.000 0.808 225 V CB 0.756 32.707 31.823 0.214 0.000 1.035 225 V HN 0.838 nan 8.190 nan 0.000 0.445 226 D N 3.244 123.691 120.400 0.079 0.000 2.373 226 D HA 0.211 4.851 4.640 0.000 0.000 0.227 226 D C 1.361 177.650 176.300 -0.020 0.000 1.091 226 D CA -0.070 53.937 54.000 0.012 0.000 0.840 226 D CB 2.032 42.872 40.800 0.067 0.000 1.060 226 D HN 0.554 nan 8.370 nan 0.000 0.502 227 T N 0.137 114.582 114.554 -0.182 0.000 3.085 227 T HA 0.104 4.454 4.350 0.000 0.000 0.263 227 T C 1.321 176.076 174.700 0.092 0.000 1.127 227 T CA 0.204 62.202 62.100 -0.170 0.000 1.103 227 T CB 0.072 68.490 68.868 -0.751 0.000 0.921 227 T HN 0.331 nan 8.240 nan 0.000 0.510 228 G N 0.709 109.517 108.800 0.014 0.000 4.420 228 G HA2 0.633 4.593 3.960 0.000 0.000 0.299 228 G HA3 0.633 4.593 3.960 0.000 0.000 0.299 228 G C -0.237 174.676 174.900 0.022 0.000 1.343 228 G CA -0.181 44.924 45.100 0.009 0.000 1.272 228 G HN 0.771 nan 8.290 nan 0.000 0.610 229 A N -0.180 122.699 122.820 0.099 0.000 2.491 229 A HA 0.613 4.933 4.320 0.000 0.000 0.293 229 A C 0.835 178.516 177.584 0.160 0.000 1.047 229 A CA -0.169 51.929 52.037 0.102 0.000 0.735 229 A CB 0.754 19.825 19.000 0.118 0.000 1.281 229 A HN 0.299 nan 8.150 nan 0.000 0.398 230 S N 0.915 116.670 115.700 0.093 0.000 2.402 230 S HA 0.031 4.502 4.470 0.000 0.000 0.229 230 S C 0.547 175.378 174.600 0.385 0.000 1.021 230 S CA 1.263 59.544 58.200 0.135 0.000 0.974 230 S CB -0.269 62.818 63.200 -0.189 0.000 0.800 230 S HN 0.662 nan 8.310 nan 0.000 0.484 231 Y N 0.138 120.597 120.300 0.266 0.000 2.654 231 Y HA 0.578 5.128 4.550 0.000 0.000 0.327 231 Y C 0.298 176.336 175.900 0.231 0.000 1.122 231 Y CA -2.776 55.496 58.100 0.285 0.000 1.227 231 Y CB 0.246 38.951 38.460 0.409 0.000 1.370 231 Y HN -0.050 nan 8.280 nan 0.000 0.528 232 I N 1.194 121.986 120.570 0.370 0.000 2.342 232 I HA 0.253 4.423 4.170 0.000 0.000 0.291 232 I C -0.314 175.958 176.117 0.257 0.000 1.010 232 I CA -0.074 61.382 61.300 0.260 0.000 1.308 232 I CB 0.793 38.930 38.000 0.229 0.000 1.400 232 I HN 0.346 nan 8.210 nan 0.000 0.488 233 S N 3.801 119.624 115.700 0.206 0.000 2.549 233 S HA 0.826 5.296 4.470 0.000 0.000 0.297 233 S C 0.029 174.625 174.600 -0.007 0.000 1.115 233 S CA -0.689 57.526 58.200 0.026 0.000 1.059 233 S CB 2.025 65.218 63.200 -0.012 0.000 1.046 233 S HN 0.837 nan 8.310 nan 0.000 0.506 234 G N 0.768 109.365 108.800 -0.338 0.000 2.719 234 G HA2 0.522 4.482 3.960 0.000 0.000 0.298 234 G HA3 0.522 4.482 3.960 0.000 0.000 0.298 234 G C -0.704 173.845 174.900 -0.584 0.000 1.411 234 G CA -0.861 43.696 45.100 -0.906 0.000 0.991 234 G HN 0.818 nan 8.290 nan 0.000 0.509 235 S N 0.738 116.106 115.700 -0.552 0.000 2.952 235 S HA -0.081 4.389 4.470 0.000 0.000 0.351 235 S C 1.895 176.346 174.600 -0.248 0.000 1.211 235 S CA 0.660 58.666 58.200 -0.323 0.000 1.002 235 S CB 0.397 63.413 63.200 -0.307 0.000 0.702 235 S HN 1.289 nan 8.310 nan 0.000 0.495 236 T N 1.244 115.721 114.554 -0.128 0.000 2.684 236 T HA -0.199 4.151 4.350 0.000 0.000 0.267 236 T C 1.832 176.492 174.700 -0.067 0.000 1.036 236 T CA 1.494 63.558 62.100 -0.061 0.000 1.148 236 T CB -1.183 67.677 68.868 -0.013 0.000 0.863 236 T HN 0.697 nan 8.240 nan 0.000 0.436 237 S N 1.768 117.426 115.700 -0.071 0.000 2.488 237 S HA -0.078 4.392 4.470 0.000 0.000 0.246 237 S C 2.011 176.569 174.600 -0.071 0.000 0.992 237 S CA 1.182 59.349 58.200 -0.056 0.000 0.963 237 S CB -0.454 62.718 63.200 -0.046 0.000 0.754 237 S HN 0.723 nan 8.310 nan 0.000 0.519 238 S N -0.137 115.487 115.700 -0.128 0.000 2.741 238 S HA 0.317 4.787 4.470 0.000 0.000 0.245 238 S C 1.419 175.933 174.600 -0.144 0.000 1.083 238 S CA -0.390 57.736 58.200 -0.123 0.000 0.873 238 S CB -0.061 63.031 63.200 -0.179 0.000 0.814 238 S HN 0.225 nan 8.310 nan 0.000 0.476 239 I N 2.848 123.279 120.570 -0.231 0.000 2.252 239 I HA -0.038 4.132 4.170 0.000 0.000 0.245 239 I C 2.492 178.512 176.117 -0.161 0.000 1.102 239 I CA 1.476 62.656 61.300 -0.200 0.000 1.385 239 I CB -0.931 36.959 38.000 -0.183 0.000 1.064 239 I HN 0.388 nan 8.210 nan 0.000 0.414 240 E N 0.728 120.863 120.200 -0.108 0.000 2.333 240 E HA -0.252 4.098 4.350 0.000 0.000 0.198 240 E C 2.173 178.712 176.600 -0.100 0.000 1.007 240 E CA 0.997 57.335 56.400 -0.104 0.000 0.845 240 E CB 0.073 29.768 29.700 -0.007 0.000 0.766 240 E HN 0.318 nan 8.360 nan 0.000 0.507 241 K N 0.079 120.434 120.400 -0.075 0.000 2.137 241 K HA -0.041 4.279 4.320 0.000 0.000 0.202 241 K C 2.138 178.697 176.600 -0.069 0.000 1.052 241 K CA 0.551 56.805 56.287 -0.055 0.000 0.961 241 K CB -0.032 32.450 32.500 -0.031 0.000 0.741 241 K HN 0.210 nan 8.250 nan 0.000 0.452 242 L N 0.671 121.851 121.223 -0.073 0.000 2.093 242 L HA -0.133 4.207 4.340 0.000 0.000 0.208 242 L C 2.129 178.915 176.870 -0.139 0.000 1.085 242 L CA 0.936 55.729 54.840 -0.077 0.000 0.755 242 L CB -0.050 41.995 42.059 -0.023 0.000 0.904 242 L HN 0.288 nan 8.230 nan 0.000 0.435 243 M N -0.693 118.774 119.600 -0.222 0.000 2.319 243 M HA -0.145 4.335 4.480 0.000 0.000 0.265 243 M C 1.994 178.190 176.300 -0.174 0.000 1.068 243 M CA 1.358 56.471 55.300 -0.312 0.000 1.118 243 M CB -0.780 31.413 32.600 -0.679 0.000 1.395 243 M HN 0.326 nan 8.290 nan 0.000 0.435 244 E N 0.259 120.389 120.200 -0.116 0.000 2.077 244 E HA -0.135 4.215 4.350 0.000 0.000 0.193 244 E C 2.086 178.658 176.600 -0.046 0.000 0.989 244 E CA 1.313 57.676 56.400 -0.061 0.000 0.800 244 E CB -0.028 29.648 29.700 -0.040 0.000 0.746 244 E HN 0.474 nan 8.360 nan 0.000 0.452 245 A N 1.397 124.185 122.820 -0.054 0.000 1.845 245 A HA -0.151 4.169 4.320 0.000 0.000 0.215 245 A C 2.193 179.758 177.584 -0.030 0.000 1.195 245 A CA 1.056 53.069 52.037 -0.039 0.000 0.616 245 A CB -0.775 18.197 19.000 -0.046 0.000 0.832 245 A HN 0.142 nan 8.150 nan 0.000 0.443 246 L N -0.921 120.276 121.223 -0.043 0.000 2.265 246 L HA -0.023 4.318 4.340 0.000 0.000 0.215 246 L C 1.601 178.473 176.870 0.003 0.000 1.117 246 L CA 0.698 55.531 54.840 -0.011 0.000 0.782 246 L CB -0.854 41.192 42.059 -0.020 0.000 0.914 246 L HN 0.686 nan 8.230 nan 0.000 0.441 247 G N 0.337 109.129 108.800 -0.014 0.000 2.289 247 G HA2 -0.131 3.829 3.960 0.000 0.000 0.280 247 G HA3 -0.131 3.829 3.960 0.000 0.000 0.280 247 G C 0.053 174.967 174.900 0.024 0.000 1.089 247 G CA 0.122 45.224 45.100 0.005 0.000 0.939 247 G HN 0.564 nan 8.290 nan 0.000 0.499 248 A N -0.744 122.086 122.820 0.016 0.000 2.299 248 A HA 0.959 5.279 4.320 0.000 0.000 0.332 248 A C 0.157 177.823 177.584 0.136 0.000 1.131 248 A CA -0.578 51.505 52.037 0.076 0.000 0.844 248 A CB 1.213 20.267 19.000 0.089 0.000 1.251 248 A HN 0.357 nan 8.150 nan 0.000 0.486 249 K N 0.346 120.865 120.400 0.198 0.000 2.123 249 K HA 0.415 4.735 4.320 0.000 0.000 0.248 249 K C 0.705 177.463 176.600 0.264 0.000 0.969 249 K CA -0.709 55.692 56.287 0.189 0.000 0.882 249 K CB 1.101 33.664 32.500 0.105 0.000 1.080 249 K HN 0.519 nan 8.250 nan 0.000 0.441 250 K N 1.157 121.639 120.400 0.136 0.000 2.400 250 K HA 0.052 4.372 4.320 0.000 0.000 0.194 250 K C 0.049 176.534 176.600 -0.193 0.000 1.033 250 K CA 0.311 56.564 56.287 -0.056 0.000 1.021 250 K CB 0.167 32.669 32.500 0.004 0.000 0.808 250 K HN 0.562 nan 8.250 nan 0.000 0.505 251 R N 1.185 121.634 120.500 -0.084 0.000 2.095 251 R HA -0.240 4.101 4.340 0.000 0.000 0.185 251 R C 0.626 176.852 176.300 -0.123 0.000 0.611 251 R CA 0.746 56.799 56.100 -0.077 0.000 0.407 251 R CB -1.203 29.084 30.300 -0.022 0.000 1.485 251 R HN 0.428 nan 8.270 nan 0.000 0.559 252 L N -3.719 117.378 121.223 -0.209 0.000 2.848 252 L HA -0.433 3.907 4.340 0.000 0.000 0.400 252 L C 0.961 177.498 176.870 -0.556 0.000 2.308 252 L CA 2.505 57.123 54.840 -0.371 0.000 2.916 252 L CB -0.857 40.978 42.059 -0.374 0.000 1.824 252 L HN 0.380 nan 8.230 nan 0.000 0.807 253 F N -0.906 118.993 119.950 -0.086 0.000 2.740 253 F HA 0.172 4.699 4.527 0.000 0.000 0.304 253 F C 0.861 176.592 175.800 -0.115 0.000 1.098 253 F CA -0.156 57.798 58.000 -0.077 0.000 1.258 253 F CB 0.549 39.516 39.000 -0.055 0.000 1.061 253 F HN 0.306 nan 8.300 nan 0.000 0.598 254 D N -2.022 118.378 120.400 -0.000 0.000 2.714 254 D HA 0.275 4.915 4.640 0.000 0.000 0.278 254 D C -1.290 174.875 176.300 -0.225 0.000 1.102 254 D CA -0.643 53.346 54.000 -0.019 0.000 1.108 254 D CB 0.657 41.518 40.800 0.101 0.000 1.444 254 D HN -0.134 nan 8.370 nan 0.000 0.568 255 Y N -1.436 118.935 120.300 0.119 0.000 2.567 255 Y HA 0.655 5.205 4.550 0.000 0.000 0.333 255 Y C -0.405 175.539 175.900 0.073 0.000 1.106 255 Y CA -1.011 57.140 58.100 0.085 0.000 1.157 255 Y CB 2.314 40.819 38.460 0.075 0.000 1.277 255 Y HN 0.240 nan 8.280 nan 0.000 0.490 256 V N 2.205 122.267 119.914 0.247 0.000 2.891 256 V HA 0.569 4.689 4.120 0.000 0.000 0.304 256 V C -1.664 174.508 176.094 0.130 0.000 1.171 256 V CA -0.644 61.746 62.300 0.150 0.000 0.943 256 V CB 2.236 34.122 31.823 0.104 0.000 1.037 256 V HN 0.548 nan 8.190 nan 0.000 0.427 257 V N 5.218 125.192 119.914 0.099 0.000 3.046 257 V HA 0.623 4.743 4.120 0.000 0.000 0.316 257 V C -0.082 176.047 176.094 0.058 0.000 1.104 257 V CA -0.892 61.455 62.300 0.079 0.000 1.006 257 V CB 2.125 33.995 31.823 0.077 0.000 1.058 257 V HN 0.965 nan 8.190 nan 0.000 0.440 258 K N 2.623 123.053 120.400 0.049 0.000 2.412 258 K HA 0.144 4.464 4.320 0.000 0.000 0.281 258 K C 0.931 177.552 176.600 0.035 0.000 1.027 258 K CA 0.017 56.328 56.287 0.041 0.000 0.989 258 K CB 0.524 33.048 32.500 0.039 0.000 0.935 258 K HN 0.903 nan 8.250 nan 0.000 0.475 259 c N 3.103 121.719 118.600 0.027 0.000 2.413 259 c HA -0.140 4.430 4.570 0.000 0.000 0.276 259 c C 1.953 176.060 174.090 0.028 0.000 1.248 259 c CA 1.267 57.601 56.329 0.008 0.000 1.742 259 c CB -1.205 41.297 42.510 -0.014 0.000 2.017 259 c HN 0.969 nan 8.230 nan 0.000 0.481 260 N N 0.786 119.521 118.700 0.060 0.000 2.626 260 N HA -0.119 4.621 4.740 0.000 0.000 0.193 260 N C 1.029 176.585 175.510 0.076 0.000 1.213 260 N CA 0.679 53.786 53.050 0.095 0.000 0.914 260 N CB -0.243 38.295 38.487 0.085 0.000 0.994 260 N HN 0.669 nan 8.380 nan 0.000 0.447 261 E N 0.804 121.036 120.200 0.053 0.000 2.079 261 E HA 0.054 4.404 4.350 0.000 0.000 0.191 261 E C 2.049 178.671 176.600 0.037 0.000 0.961 261 E CA 0.447 56.873 56.400 0.044 0.000 0.823 261 E CB -0.325 29.398 29.700 0.039 0.000 0.789 261 E HN 0.387 nan 8.360 nan 0.000 0.459 262 G N 2.968 111.778 108.800 0.017 0.000 2.946 262 G HA2 -0.313 3.647 3.960 0.000 0.000 0.290 262 G HA3 -0.313 3.647 3.960 0.000 0.000 0.290 262 G C -0.876 174.003 174.900 -0.034 0.000 1.077 262 G CA 1.701 46.786 45.100 -0.026 0.000 0.808 262 G HN 0.303 nan 8.290 nan 0.000 0.792 263 P HA 0.001 nan 4.420 nan 0.000 0.250 263 P C 1.093 178.402 177.300 0.014 0.000 1.239 263 P CA 2.021 65.135 63.100 0.023 0.000 0.756 263 P CB -0.315 31.448 31.700 0.106 0.000 1.013 264 T N -4.765 109.796 114.554 0.012 0.000 2.954 264 T HA 0.144 4.494 4.350 0.000 0.000 0.252 264 T C 0.629 175.342 174.700 0.023 0.000 0.983 264 T CA -0.202 61.908 62.100 0.017 0.000 0.941 264 T CB -0.502 68.380 68.868 0.025 0.000 1.141 264 T HN -0.191 nan 8.240 nan 0.000 0.500 265 L N 4.761 125.999 121.223 0.024 0.000 2.559 265 L HA 0.272 4.612 4.340 0.000 0.000 0.274 265 L C -1.839 175.096 176.870 0.108 0.000 1.205 265 L CA -1.410 53.474 54.840 0.074 0.000 0.907 265 L CB -0.260 41.868 42.059 0.116 0.000 1.153 265 L HN 0.215 nan 8.230 nan 0.000 0.490 266 P HA -0.029 nan 4.420 nan 0.000 0.266 266 P C -0.747 176.644 177.300 0.153 0.000 1.195 266 P CA -0.473 62.682 63.100 0.091 0.000 0.768 266 P CB 0.492 32.222 31.700 0.050 0.000 0.838 267 D N 2.191 122.662 120.400 0.119 0.000 2.571 267 D HA 0.022 4.662 4.640 0.000 0.000 0.231 267 D C 0.586 176.943 176.300 0.094 0.000 1.133 267 D CA 0.673 54.763 54.000 0.150 0.000 0.862 267 D CB 0.214 41.067 40.800 0.089 0.000 1.179 267 D HN 0.178 nan 8.370 nan 0.000 0.474 268 I N 1.059 121.676 120.570 0.078 0.000 2.437 268 I HA 0.256 4.426 4.170 0.000 0.000 0.298 268 I C 0.470 176.497 176.117 -0.150 0.000 0.984 268 I CA -0.557 60.648 61.300 -0.158 0.000 1.214 268 I CB 1.088 38.892 38.000 -0.326 0.000 1.365 268 I HN 0.096 nan 8.210 nan 0.000 0.469 269 S N 5.005 120.525 115.700 -0.300 0.000 2.542 269 S HA 0.754 5.224 4.470 0.000 0.000 0.293 269 S C -0.868 173.499 174.600 -0.389 0.000 1.089 269 S CA -0.518 57.599 58.200 -0.139 0.000 0.961 269 S CB 1.857 65.058 63.200 0.002 0.000 1.062 269 S HN 0.295 nan 8.310 nan 0.000 0.483 270 F N 0.975 120.992 119.950 0.112 0.000 2.520 270 F HA 0.374 4.901 4.527 0.000 0.000 0.322 270 F C 0.867 176.788 175.800 0.202 0.000 1.103 270 F CA -0.591 57.433 58.000 0.041 0.000 0.926 270 F CB 1.435 40.391 39.000 -0.072 0.000 1.154 270 F HN 0.656 nan 8.300 nan 0.000 0.453 271 H N 4.751 123.884 119.070 0.106 0.000 2.483 271 H HA 0.309 4.865 4.556 0.000 0.000 0.224 271 H C -0.625 174.768 175.328 0.108 0.000 1.690 271 H CA -0.325 55.769 56.048 0.077 0.000 1.217 271 H CB 0.270 30.036 29.762 0.006 0.000 1.619 271 H HN 0.281 nan 8.280 nan 0.000 0.528 272 L N 0.861 122.243 121.223 0.264 0.000 2.313 272 L HA 0.146 4.486 4.340 0.000 0.000 0.282 272 L C 1.187 178.196 176.870 0.232 0.000 1.092 272 L CA -0.221 54.739 54.840 0.199 0.000 0.831 272 L CB 0.760 42.870 42.059 0.085 0.000 1.159 272 L HN 0.583 nan 8.230 nan 0.000 0.442 273 G N 2.932 111.828 108.800 0.160 0.000 2.332 273 G HA2 -0.101 3.859 3.960 0.000 0.000 0.277 273 G HA3 -0.101 3.859 3.960 0.000 0.000 0.277 273 G C 1.004 175.971 174.900 0.112 0.000 0.884 273 G CA 0.752 45.934 45.100 0.137 0.000 1.251 273 G HN 1.359 nan 8.290 nan 0.000 0.462 274 G N -1.431 107.402 108.800 0.054 0.000 2.157 274 G HA2 -0.161 3.799 3.960 0.000 0.000 0.248 274 G HA3 -0.161 3.799 3.960 0.000 0.000 0.248 274 G C 0.300 175.142 174.900 -0.097 0.000 0.979 274 G CA 1.155 46.251 45.100 -0.007 0.000 0.650 274 G HN 1.091 nan 8.290 nan 0.000 0.529 275 K N -0.539 119.772 120.400 -0.149 0.000 2.399 275 K HA 0.749 5.069 4.320 0.000 0.000 0.260 275 K C -0.629 175.686 176.600 -0.475 0.000 1.049 275 K CA -0.763 55.307 56.287 -0.361 0.000 0.890 275 K CB 1.671 33.854 32.500 -0.527 0.000 1.430 275 K HN 0.117 nan 8.250 nan 0.000 0.459 276 E N 1.215 121.083 120.200 -0.553 0.000 2.235 276 E HA 0.240 4.590 4.350 0.000 0.000 0.252 276 E C -1.343 175.042 176.600 -0.358 0.000 0.886 276 E CA -0.489 55.678 56.400 -0.388 0.000 0.767 276 E CB 0.641 30.146 29.700 -0.325 0.000 1.205 276 E HN 0.412 nan 8.360 nan 0.000 0.421 277 Y N 2.248 122.530 120.300 -0.029 0.000 2.336 277 Y HA 0.273 4.823 4.550 0.000 0.000 0.335 277 Y C 0.425 176.501 175.900 0.294 0.000 1.046 277 Y CA 0.099 58.196 58.100 -0.004 0.000 1.198 277 Y CB 1.754 40.135 38.460 -0.130 0.000 1.182 277 Y HN 0.280 nan 8.280 nan 0.000 0.502 278 T N 5.144 119.953 114.554 0.425 0.000 2.916 278 T HA 0.525 4.876 4.350 0.000 0.000 0.298 278 T C -0.860 174.033 174.700 0.321 0.000 1.031 278 T CA -0.788 61.513 62.100 0.334 0.000 0.993 278 T CB 0.806 69.775 68.868 0.167 0.000 1.045 278 T HN 0.363 nan 8.240 nan 0.000 0.454 279 L N 3.811 125.232 121.223 0.331 0.000 2.287 279 L HA 0.488 4.828 4.340 0.000 0.000 0.287 279 L C 1.271 178.298 176.870 0.261 0.000 1.022 279 L CA -0.932 54.094 54.840 0.310 0.000 0.814 279 L CB 1.456 43.785 42.059 0.450 0.000 1.217 279 L HN 0.761 nan 8.230 nan 0.000 0.420 280 T N -1.331 113.309 114.554 0.145 0.000 2.771 280 T HA 0.044 4.394 4.350 0.000 0.000 0.290 280 T C 1.105 175.776 174.700 -0.049 0.000 1.005 280 T CA -0.576 61.574 62.100 0.085 0.000 0.944 280 T CB 1.114 69.997 68.868 0.025 0.000 1.147 280 T HN 0.429 nan 8.240 nan 0.000 0.534 281 S N -0.466 115.094 115.700 -0.233 0.000 2.653 281 S HA 0.171 4.641 4.470 0.000 0.000 0.233 281 S C 1.577 175.899 174.600 -0.464 0.000 0.970 281 S CA 0.378 58.202 58.200 -0.626 0.000 0.947 281 S CB -1.259 61.733 63.200 -0.347 0.000 0.771 281 S HN 0.765 nan 8.310 nan 0.000 0.538 282 A N 1.622 124.292 122.820 -0.251 0.000 1.941 282 A HA 0.103 4.423 4.320 0.000 0.000 0.214 282 A C 1.698 179.188 177.584 -0.156 0.000 1.368 282 A CA 0.617 52.566 52.037 -0.147 0.000 0.651 282 A CB -0.711 18.252 19.000 -0.060 0.000 1.064 282 A HN 0.420 nan 8.150 nan 0.000 0.492 283 D N -0.167 120.186 120.400 -0.078 0.000 2.347 283 D HA -0.278 4.362 4.640 0.000 0.000 0.189 283 D C 1.437 177.753 176.300 0.027 0.000 1.020 283 D CA 2.580 56.584 54.000 0.006 0.000 0.875 283 D CB -0.617 40.231 40.800 0.080 0.000 0.928 283 D HN 0.807 nan 8.370 nan 0.000 0.454 284 Y N -1.063 119.207 120.300 -0.050 0.000 2.467 284 Y HA 0.500 5.050 4.550 0.000 0.000 0.250 284 Y C 0.238 175.979 175.900 -0.266 0.000 1.155 284 Y CA -0.578 57.442 58.100 -0.134 0.000 1.249 284 Y CB 0.224 38.660 38.460 -0.040 0.000 1.146 284 Y HN -0.301 nan 8.280 nan 0.000 0.524 285 V N 2.181 121.869 119.914 -0.376 0.000 2.417 285 V HA 0.222 4.342 4.120 0.000 0.000 0.291 285 V C -0.686 175.291 176.094 -0.195 0.000 1.024 285 V CA -0.784 61.345 62.300 -0.285 0.000 0.861 285 V CB 1.203 32.870 31.823 -0.260 0.000 0.985 285 V HN 0.234 nan 8.190 nan 0.000 0.436 286 F N 3.278 123.207 119.950 -0.035 0.000 2.567 286 F HA 0.223 4.750 4.527 0.000 0.000 0.352 286 F C 1.131 176.881 175.800 -0.083 0.000 1.229 286 F CA -0.344 57.633 58.000 -0.038 0.000 1.228 286 F CB 0.601 39.599 39.000 -0.003 0.000 1.568 286 F HN 0.509 nan 8.300 nan 0.000 0.634 287 Q N 1.974 121.798 119.800 0.040 0.000 3.034 287 Q HA -0.046 4.294 4.340 0.000 0.000 0.249 287 Q C 0.792 176.693 176.000 -0.165 0.000 1.282 287 Q CA 0.303 56.021 55.803 -0.141 0.000 0.918 287 Q CB -0.302 28.295 28.738 -0.236 0.000 1.772 287 Q HN 0.529 nan 8.270 nan 0.000 0.498 288 E N -0.748 119.398 120.200 -0.090 0.000 2.516 288 E HA 0.051 4.401 4.350 0.000 0.000 0.199 288 E C -0.182 176.347 176.600 -0.119 0.000 1.069 288 E CA 0.103 56.451 56.400 -0.086 0.000 0.876 288 E CB 0.430 30.101 29.700 -0.049 0.000 0.843 288 E HN 0.201 nan 8.360 nan 0.000 0.530 289 S N -1.832 113.737 115.700 -0.218 0.000 2.587 289 S HA 0.367 4.838 4.470 0.000 0.000 0.269 289 S C -1.629 172.806 174.600 -0.275 0.000 1.154 289 S CA -0.730 57.377 58.200 -0.155 0.000 0.824 289 S CB 0.436 63.607 63.200 -0.048 0.000 1.118 289 S HN 0.155 nan 8.310 nan 0.000 0.462 290 Y N 0.693 121.001 120.300 0.014 0.000 2.719 290 Y HA 0.430 4.980 4.550 0.000 0.000 0.251 290 Y C 0.902 176.809 175.900 0.012 0.000 1.159 290 Y CA -0.338 57.769 58.100 0.012 0.000 1.166 290 Y CB 0.948 39.412 38.460 0.007 0.000 1.219 290 Y HN 0.451 nan 8.280 nan 0.000 0.551 291 S N -0.429 115.340 115.700 0.116 0.000 2.603 291 S HA 0.134 4.604 4.470 0.000 0.000 0.268 291 S C 1.418 176.055 174.600 0.061 0.000 1.317 291 S CA 0.008 58.255 58.200 0.079 0.000 1.012 291 S CB 0.999 64.232 63.200 0.055 0.000 0.926 291 S HN 0.410 nan 8.310 nan 0.000 0.539 292 S N 2.600 118.330 115.700 0.051 0.000 2.355 292 S HA -0.064 4.406 4.470 0.000 0.000 0.222 292 S C 0.926 175.547 174.600 0.034 0.000 1.031 292 S CA 1.124 59.349 58.200 0.040 0.000 0.993 292 S CB -0.377 62.843 63.200 0.033 0.000 0.859 292 S HN 0.834 nan 8.310 nan 0.000 0.453 293 K N 1.533 121.952 120.400 0.032 0.000 2.462 293 K HA 0.202 4.523 4.320 0.000 0.000 0.257 293 K C -0.562 176.054 176.600 0.027 0.000 1.062 293 K CA -0.547 55.756 56.287 0.027 0.000 0.923 293 K CB 0.113 32.628 32.500 0.024 0.000 1.210 293 K HN -0.140 nan 8.250 nan 0.000 0.502 294 K N -0.499 119.915 120.400 0.024 0.000 7.415 294 K HA -0.174 4.147 4.320 0.000 0.000 0.652 294 K C -1.123 175.491 176.600 0.024 0.000 2.588 294 K CA 0.702 57.001 56.287 0.021 0.000 1.948 294 K CB -1.415 31.094 32.500 0.015 0.000 2.086 294 K HN 0.567 nan 8.250 nan 0.000 0.274 295 L N 2.745 123.984 121.223 0.028 0.000 2.322 295 L HA 0.434 4.774 4.340 0.000 0.000 0.281 295 L C 0.316 177.211 176.870 0.041 0.000 1.014 295 L CA -0.989 53.874 54.840 0.038 0.000 0.815 295 L CB 1.847 43.933 42.059 0.045 0.000 1.247 295 L HN 0.618 nan 8.230 nan 0.000 0.421 296 c N 0.881 119.507 118.600 0.044 0.000 2.351 296 c HA 0.568 5.139 4.570 0.000 0.000 0.359 296 c C 0.739 174.893 174.090 0.106 0.000 1.193 296 c CA -0.387 55.978 56.329 0.060 0.000 2.270 296 c CB 1.469 43.991 42.510 0.021 0.000 2.369 296 c HN 0.713 nan 8.230 nan 0.000 0.553 297 T N 3.854 118.517 114.554 0.181 0.000 2.799 297 T HA 0.346 4.696 4.350 0.000 0.000 0.286 297 T C -0.051 174.718 174.700 0.117 0.000 0.973 297 T CA -0.324 61.895 62.100 0.198 0.000 1.035 297 T CB 0.386 69.428 68.868 0.290 0.000 0.932 297 T HN 0.292 nan 8.240 nan 0.000 0.469 298 L N 2.482 123.750 121.223 0.076 0.000 2.397 298 L HA 0.338 4.679 4.340 0.000 0.000 0.271 298 L C 1.164 177.913 176.870 -0.202 0.000 1.148 298 L CA -0.172 54.675 54.840 0.013 0.000 0.825 298 L CB 0.321 42.458 42.059 0.129 0.000 1.117 298 L HN 0.810 nan 8.230 nan 0.000 0.456 299 A N 5.413 127.981 122.820 -0.420 0.000 2.579 299 A HA 0.448 4.768 4.320 0.000 0.000 0.273 299 A C 0.369 177.703 177.584 -0.416 0.000 1.363 299 A CA -0.060 51.515 52.037 -0.769 0.000 0.953 299 A CB -0.509 17.996 19.000 -0.824 0.000 1.034 299 A HN 0.596 nan 8.150 nan 0.000 0.536 300 I N 0.273 120.749 120.570 -0.156 0.000 2.533 300 I HA 0.463 4.633 4.170 0.000 0.000 0.290 300 I C -0.507 175.742 176.117 0.220 0.000 1.056 300 I CA -0.808 60.539 61.300 0.080 0.000 1.057 300 I CB 2.190 40.226 38.000 0.061 0.000 1.240 300 I HN 0.641 nan 8.210 nan 0.000 0.423 301 H N 3.854 123.044 119.070 0.200 0.000 3.042 301 H HA 0.809 5.365 4.556 0.000 0.000 0.346 301 H C -1.312 174.163 175.328 0.244 0.000 1.294 301 H CA -0.891 55.342 56.048 0.310 0.000 1.141 301 H CB 1.189 31.135 29.762 0.307 0.000 1.872 301 H HN 0.648 nan 8.280 nan 0.000 0.541 302 A N 2.946 125.739 122.820 -0.045 0.000 2.351 302 A HA 0.604 4.924 4.320 0.000 0.000 0.257 302 A C -0.282 177.175 177.584 -0.211 0.000 1.087 302 A CA -0.305 51.634 52.037 -0.163 0.000 0.798 302 A CB 0.258 19.275 19.000 0.029 0.000 1.033 302 A HN 0.724 nan 8.150 nan 0.000 0.488 303 M N 1.375 120.886 119.600 -0.149 0.000 2.323 303 M HA 0.137 4.617 4.480 0.000 0.000 0.278 303 M C -2.125 174.161 176.300 -0.024 0.000 1.069 303 M CA -0.393 54.898 55.300 -0.015 0.000 0.950 303 M CB 2.125 34.743 32.600 0.030 0.000 1.879 303 M HN 0.806 nan 8.290 nan 0.000 0.491 304 D N 4.182 124.586 120.400 0.007 0.000 2.467 304 D HA 0.444 5.084 4.640 0.000 0.000 0.220 304 D C -0.220 176.091 176.300 0.018 0.000 1.103 304 D CA -0.201 53.793 54.000 -0.009 0.000 0.886 304 D CB 0.699 41.494 40.800 -0.008 0.000 1.025 304 D HN 0.371 nan 8.370 nan 0.000 0.514 305 I N 4.285 124.868 120.570 0.022 0.000 2.752 305 I HA 0.052 4.222 4.170 0.000 0.000 0.289 305 I C -1.614 174.525 176.117 0.036 0.000 1.197 305 I CA -0.987 60.340 61.300 0.045 0.000 1.432 305 I CB 0.281 38.315 38.000 0.057 0.000 1.359 305 I HN 0.216 nan 8.210 nan 0.000 0.571 306 P HA 0.168 nan 4.420 nan 0.000 0.277 306 P C -2.405 174.914 177.300 0.031 0.000 1.240 306 P CA -1.710 61.410 63.100 0.032 0.000 0.798 306 P CB 0.855 32.575 31.700 0.032 0.000 0.979 307 P HA 0.094 nan 4.420 nan 0.000 0.253 307 P C -1.254 176.059 177.300 0.022 0.000 1.281 307 P CA -0.175 62.939 63.100 0.023 0.000 0.792 307 P CB -1.062 30.649 31.700 0.018 0.000 1.193 308 P HA -0.170 nan 4.420 nan 0.000 0.210 308 P C 1.221 178.540 177.300 0.030 0.000 1.151 308 P CA 2.250 65.364 63.100 0.023 0.000 0.949 308 P CB -1.156 30.558 31.700 0.024 0.000 0.786 309 T N -2.840 111.739 114.554 0.042 0.000 3.256 309 T HA 0.511 4.861 4.350 0.000 0.000 0.237 309 T C 0.773 175.506 174.700 0.055 0.000 0.908 309 T CA -0.056 62.077 62.100 0.054 0.000 0.966 309 T CB -1.200 67.713 68.868 0.075 0.000 1.134 309 T HN 0.515 nan 8.240 nan 0.000 0.573 310 G N 2.700 111.525 108.800 0.042 0.000 2.907 310 G HA2 -0.148 3.812 3.960 0.000 0.000 0.242 310 G HA3 -0.148 3.812 3.960 0.000 0.000 0.242 310 G C -2.709 172.215 174.900 0.039 0.000 1.448 310 G CA -0.600 44.525 45.100 0.040 0.000 0.911 310 G HN 0.546 nan 8.290 nan 0.000 0.553 311 P HA 0.408 nan 4.420 nan 0.000 0.282 311 P C -0.260 177.061 177.300 0.036 0.000 1.274 311 P CA 0.350 63.462 63.100 0.020 0.000 0.770 311 P CB 1.603 33.304 31.700 0.003 0.000 0.867 312 T N 3.053 117.632 114.554 0.042 0.000 2.906 312 T HA 0.464 4.815 4.350 0.000 0.000 0.295 312 T C -1.312 173.452 174.700 0.106 0.000 1.075 312 T CA -0.543 61.617 62.100 0.101 0.000 1.005 312 T CB 0.609 69.547 68.868 0.118 0.000 1.136 312 T HN 0.158 nan 8.240 nan 0.000 0.498 313 W N 2.111 123.424 121.300 0.021 0.000 2.218 313 W HA 0.599 5.259 4.660 0.000 0.000 0.326 313 W C 0.225 176.742 176.519 -0.005 0.000 1.276 313 W CA -0.278 57.073 57.345 0.010 0.000 1.210 313 W CB 0.679 30.146 29.460 0.012 0.000 1.143 313 W HN 0.737 nan 8.180 nan 0.000 0.563 314 A N 4.845 127.807 122.820 0.236 0.000 2.303 314 A HA 0.673 4.993 4.320 0.000 0.000 0.320 314 A C -1.200 176.437 177.584 0.089 0.000 1.192 314 A CA -0.778 51.344 52.037 0.142 0.000 0.821 314 A CB 0.506 19.583 19.000 0.128 0.000 1.188 314 A HN 0.653 nan 8.150 nan 0.000 0.492 315 L N 3.953 125.162 121.223 -0.022 0.000 2.270 315 L HA 0.476 4.816 4.340 0.000 0.000 0.286 315 L C 1.015 177.901 176.870 0.027 0.000 1.059 315 L CA -0.287 54.459 54.840 -0.157 0.000 0.839 315 L CB 0.922 42.681 42.059 -0.499 0.000 1.221 315 L HN 0.901 nan 8.230 nan 0.000 0.431 316 G N 1.283 110.155 108.800 0.120 0.000 2.782 316 G HA2 0.433 4.393 3.960 0.000 0.000 0.201 316 G HA3 0.433 4.393 3.960 0.000 0.000 0.201 316 G C 0.933 175.990 174.900 0.262 0.000 1.374 316 G CA 0.215 45.432 45.100 0.194 0.000 1.039 316 G HN 0.590 nan 8.290 nan 0.000 0.576 317 A N -1.149 121.865 122.820 0.323 0.000 2.125 317 A HA 0.019 4.339 4.320 0.000 0.000 0.219 317 A C 2.260 180.042 177.584 0.330 0.000 1.156 317 A CA 2.388 54.647 52.037 0.370 0.000 0.671 317 A CB -0.926 18.283 19.000 0.350 0.000 0.794 317 A HN 0.518 nan 8.150 nan 0.000 0.459 318 T N -1.710 113.043 114.554 0.331 0.000 2.962 318 T HA -0.053 4.297 4.350 0.000 0.000 0.270 318 T C 1.472 176.337 174.700 0.275 0.000 1.088 318 T CA 1.326 63.594 62.100 0.281 0.000 1.127 318 T CB -0.271 68.757 68.868 0.266 0.000 0.883 318 T HN 0.546 nan 8.240 nan 0.000 0.493 319 F N 1.235 121.237 119.950 0.087 0.000 2.343 319 F HA 0.176 4.703 4.527 0.000 0.000 0.286 319 F C 1.769 177.633 175.800 0.106 0.000 1.057 319 F CA 0.216 58.256 58.000 0.066 0.000 1.365 319 F CB 0.092 39.041 39.000 -0.084 0.000 1.114 319 F HN -0.097 nan 8.300 nan 0.000 0.545 320 I N 0.823 121.527 120.570 0.223 0.000 2.502 320 I HA -0.265 3.905 4.170 0.000 0.000 0.258 320 I C 2.257 178.403 176.117 0.048 0.000 1.172 320 I CA 1.272 62.624 61.300 0.085 0.000 1.430 320 I CB -1.564 36.392 38.000 -0.073 0.000 1.086 320 I HN 0.247 nan 8.210 nan 0.000 0.440 321 R N 0.641 121.187 120.500 0.076 0.000 2.148 321 R HA -0.129 4.211 4.340 0.000 0.000 0.227 321 R C 2.181 178.459 176.300 -0.036 0.000 1.103 321 R CA 1.066 57.203 56.100 0.061 0.000 0.983 321 R CB 0.107 30.471 30.300 0.107 0.000 0.874 321 R HN 0.296 nan 8.270 nan 0.000 0.451 322 K N -1.174 119.085 120.400 -0.236 0.000 2.365 322 K HA 0.107 4.427 4.320 0.000 0.000 0.195 322 K C -0.682 175.455 176.600 -0.772 0.000 1.079 322 K CA 0.198 56.149 56.287 -0.560 0.000 0.979 322 K CB 0.620 32.576 32.500 -0.906 0.000 0.929 322 K HN -0.087 nan 8.250 nan 0.000 0.523 323 F N 0.410 120.274 119.950 -0.143 0.000 2.507 323 F HA 0.239 4.766 4.527 0.000 0.000 0.328 323 F C -0.499 175.338 175.800 0.061 0.000 1.136 323 F CA -1.354 56.600 58.000 -0.077 0.000 0.930 323 F CB 0.913 39.737 39.000 -0.292 0.000 1.166 323 F HN -0.127 nan 8.300 nan 0.000 0.436 324 Y N 2.534 122.953 120.300 0.198 0.000 2.620 324 Y HA 0.234 4.784 4.550 0.000 0.000 0.330 324 Y C 0.155 176.135 175.900 0.133 0.000 1.186 324 Y CA 0.457 58.648 58.100 0.152 0.000 1.467 324 Y CB 0.536 39.045 38.460 0.082 0.000 1.262 324 Y HN 0.555 nan 8.280 nan 0.000 0.550 325 T N 7.213 121.590 114.554 -0.296 0.000 2.792 325 T HA 0.198 4.548 4.350 0.000 0.000 0.280 325 T C -1.026 173.309 174.700 -0.607 0.000 0.990 325 T CA -0.816 61.023 62.100 -0.435 0.000 0.960 325 T CB 0.847 69.359 68.868 -0.593 0.000 0.939 325 T HN 0.632 nan 8.240 nan 0.000 0.439 326 E N 3.163 122.960 120.200 -0.671 0.000 2.129 326 E HA 0.340 4.691 4.350 0.000 0.000 0.268 326 E C -1.177 174.942 176.600 -0.801 0.000 0.900 326 E CA -0.669 55.363 56.400 -0.613 0.000 0.755 326 E CB 0.611 29.884 29.700 -0.712 0.000 1.117 326 E HN 0.465 nan 8.360 nan 0.000 0.410 327 F N 3.428 122.904 119.950 -0.791 0.000 2.375 327 F HA 0.137 4.664 4.527 0.000 0.000 0.362 327 F C 0.535 175.894 175.800 -0.735 0.000 1.129 327 F CA -0.507 56.833 58.000 -1.100 0.000 1.154 327 F CB 0.730 38.463 39.000 -2.112 0.000 1.205 327 F HN 0.356 nan 8.300 nan 0.000 0.513 328 D N 4.080 124.414 120.400 -0.111 0.000 2.456 328 D HA 0.148 4.788 4.640 0.000 0.000 0.219 328 D C 1.185 177.652 176.300 0.279 0.000 1.126 328 D CA -0.076 53.954 54.000 0.049 0.000 0.890 328 D CB 0.579 41.383 40.800 0.006 0.000 1.025 328 D HN 0.468 nan 8.370 nan 0.000 0.511 329 R N 2.748 123.458 120.500 0.350 0.000 2.075 329 R HA -0.009 4.331 4.340 0.000 0.000 0.226 329 R C 1.922 178.385 176.300 0.271 0.000 1.114 329 R CA 0.214 56.594 56.100 0.468 0.000 0.972 329 R CB 0.213 30.854 30.300 0.568 0.000 0.869 329 R HN 0.266 nan 8.270 nan 0.000 0.437 330 R N 1.058 121.675 120.500 0.195 0.000 2.133 330 R HA -0.144 4.196 4.340 0.000 0.000 0.247 330 R C 0.331 176.667 176.300 0.060 0.000 1.151 330 R CA 1.835 58.001 56.100 0.110 0.000 0.971 330 R CB -0.329 30.014 30.300 0.071 0.000 0.866 330 R HN 0.297 nan 8.270 nan 0.000 0.447 331 N N -0.484 118.239 118.700 0.038 0.000 2.200 331 N HA 0.068 4.808 4.740 0.000 0.000 0.224 331 N C -0.771 174.747 175.510 0.013 0.000 1.179 331 N CA -0.095 52.952 53.050 -0.006 0.000 0.877 331 N CB 0.359 38.800 38.487 -0.076 0.000 1.072 331 N HN 0.119 nan 8.380 nan 0.000 0.519 332 N N 0.862 119.601 118.700 0.067 0.000 2.705 332 N HA -0.228 4.513 4.740 0.000 0.000 0.255 332 N C -1.244 174.317 175.510 0.086 0.000 1.008 332 N CA 0.695 53.783 53.050 0.062 0.000 0.742 332 N CB -0.440 38.020 38.487 -0.044 0.000 0.906 332 N HN 0.422 nan 8.380 nan 0.000 0.541 333 R N -1.034 119.556 120.500 0.150 0.000 2.739 333 R HA 0.697 5.037 4.340 0.000 0.000 0.271 333 R C -1.266 175.132 176.300 0.162 0.000 1.010 333 R CA -0.799 55.387 56.100 0.144 0.000 0.897 333 R CB 0.958 31.298 30.300 0.066 0.000 1.236 333 R HN 0.063 nan 8.270 nan 0.000 0.466 334 I N 1.419 122.031 120.570 0.069 0.000 2.339 334 I HA 0.565 4.735 4.170 0.000 0.000 0.290 334 I C 0.172 176.068 176.117 -0.368 0.000 0.994 334 I CA -0.741 60.421 61.300 -0.231 0.000 1.191 334 I CB 2.108 39.880 38.000 -0.381 0.000 1.343 334 I HN 0.873 nan 8.210 nan 0.000 0.458 335 G N 5.820 114.298 108.800 -0.537 0.000 2.388 335 G HA2 0.685 4.645 3.960 0.000 0.000 0.330 335 G HA3 0.685 4.645 3.960 0.000 0.000 0.330 335 G C -1.113 173.424 174.900 -0.604 0.000 1.142 335 G CA -0.314 44.334 45.100 -0.754 0.000 0.908 335 G HN 0.368 nan 8.290 nan 0.000 0.473 336 F N 0.795 120.715 119.950 -0.049 0.000 2.480 336 F HA 0.742 5.269 4.527 0.000 0.000 0.329 336 F C 0.614 176.469 175.800 0.090 0.000 1.091 336 F CA -0.448 57.567 58.000 0.024 0.000 0.972 336 F CB 2.571 41.454 39.000 -0.194 0.000 1.150 336 F HN 0.701 nan 8.300 nan 0.000 0.467 337 A N 2.305 125.234 122.820 0.180 0.000 2.552 337 A HA 0.748 5.068 4.320 0.000 0.000 0.288 337 A C -1.656 176.069 177.584 0.235 0.000 1.193 337 A CA -0.811 51.186 52.037 -0.067 0.000 0.713 337 A CB 1.262 19.742 19.000 -0.866 0.000 1.305 337 A HN 0.729 nan 8.150 nan 0.000 0.424 338 L N 0.649 121.977 121.223 0.174 0.000 2.395 338 L HA 0.566 4.906 4.340 0.000 0.000 0.269 338 L C 0.649 177.590 176.870 0.118 0.000 1.133 338 L CA -0.327 54.626 54.840 0.188 0.000 0.812 338 L CB 1.446 43.565 42.059 0.100 0.000 1.125 338 L HN 0.914 nan 8.230 nan 0.000 0.452 339 A N 4.902 127.764 122.820 0.071 0.000 2.294 339 A HA 0.821 5.141 4.320 0.000 0.000 0.330 339 A C -0.509 177.113 177.584 0.064 0.000 1.133 339 A CA -0.586 51.529 52.037 0.131 0.000 0.836 339 A CB 1.160 20.287 19.000 0.213 0.000 1.190 339 A HN 0.852 nan 8.150 nan 0.000 0.492 340 R N 0.000 120.535 120.500 0.058 0.000 2.786 340 R HA 0.000 4.340 4.340 0.000 0.000 0.208 340 R CA 0.000 56.127 56.100 0.045 0.000 0.921 340 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535