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 3exf_1_C DATA FIRST_RESID -1 DATA SEQUENCE HMFANDATFE IKKCDLHRLE EGPPVTTVLT REDGLKYYRM MQTVRRMELK DATA SEQUENCE ADQLYKQKII RGFCHLCDGQ EACCVGLEAG INPTDHLITA YRAHGFTFTR DATA SEQUENCE GLSVREILAE LTGRKGGCAK GKGGSMHMYA KNFYGGNGIV GAQVPLGAGI DATA SEQUENCE ALACKYNGKD EVCLTLYGDG AANQGQIFEA YNMAALWKLP CIFICENNRY DATA SEQUENCE GMGTAVERAA ASTDYYKRGD FIPGLRVDGM DILCVREATR FAAAYCRSGK DATA SEQUENCE GPILMELQTY RYHGHSMSDP GVAYRTREEI QEVRSKSDPI MLLKDRMVNS DATA SEQUENCE NLASVEELKE IDVEVRKEIE DAAQFATADP EPPLEELGYH IYSSDPPFEV DATA SEQUENCE RGANQWIKFK SVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.080 175.328 -0.413 0.000 0.993 -1 H CA 0.000 55.871 56.048 -0.294 0.000 1.023 -1 H CB 0.000 29.530 29.762 -0.387 0.000 1.292 0 M N 4.796 124.047 119.600 -0.582 0.000 2.264 0 M HA 0.286 4.774 4.480 0.014 0.000 0.352 0 M C -0.521 175.541 176.300 -0.397 0.000 1.173 0 M CA -0.383 54.700 55.300 -0.362 0.000 1.075 0 M CB 0.467 32.937 32.600 -0.216 0.000 1.621 0 M HN 0.265 nan 8.290 nan 0.000 0.457 1 F N 0.722 120.665 119.950 -0.011 0.000 2.408 1 F HA 0.698 5.234 4.527 0.014 0.000 0.325 1 F C 0.813 176.609 175.800 -0.005 0.000 1.082 1 F CA -0.863 57.157 58.000 0.033 0.000 1.032 1 F CB 0.967 40.008 39.000 0.068 0.000 1.259 1 F HN 0.641 nan 8.300 nan 0.000 0.503 2 A N 1.085 124.041 122.820 0.228 0.000 2.286 2 A HA 0.329 4.657 4.320 0.014 0.000 0.286 2 A C 0.506 178.146 177.584 0.094 0.000 1.097 2 A CA -0.443 51.657 52.037 0.105 0.000 0.821 2 A CB 0.169 19.213 19.000 0.074 0.000 1.076 2 A HN 0.924 nan 8.150 nan 0.000 0.490 3 N N -0.634 118.098 118.700 0.052 0.000 2.415 3 N HA 0.104 4.852 4.740 0.014 0.000 0.176 3 N C -0.948 174.580 175.510 0.030 0.000 1.042 3 N CA 0.877 53.949 53.050 0.038 0.000 0.902 3 N CB 0.211 38.713 38.487 0.025 0.000 0.986 3 N HN 0.872 nan 8.380 nan 0.000 0.447 4 D N -1.300 119.117 120.400 0.029 0.000 2.755 4 D HA 0.580 5.228 4.640 0.014 0.000 0.277 4 D C -1.522 174.771 176.300 -0.013 0.000 1.261 4 D CA -0.950 53.069 54.000 0.031 0.000 0.759 4 D CB 0.866 41.683 40.800 0.028 0.000 1.279 4 D HN -0.039 nan 8.370 nan 0.000 0.420 5 A N -0.431 122.359 122.820 -0.051 0.000 2.532 5 A HA 0.847 5.175 4.320 0.014 0.000 0.290 5 A C -1.012 176.310 177.584 -0.436 0.000 1.143 5 A CA -0.760 51.091 52.037 -0.310 0.000 0.728 5 A CB 2.011 20.686 19.000 -0.542 0.000 1.317 5 A HN 0.489 nan 8.150 nan 0.000 0.414 6 T N 1.191 115.400 114.554 -0.574 0.000 2.786 6 T HA 0.630 4.988 4.350 0.014 0.000 0.283 6 T C -1.375 173.005 174.700 -0.534 0.000 0.992 6 T CA 0.243 62.119 62.100 -0.373 0.000 0.954 6 T CB -0.131 68.636 68.868 -0.169 0.000 0.934 6 T HN 0.322 nan 8.240 nan 0.000 0.440 7 F N 1.513 121.477 119.950 0.022 0.000 2.495 7 F HA 0.449 4.985 4.527 0.014 0.000 0.327 7 F C 0.792 176.600 175.800 0.014 0.000 1.103 7 F CA -1.196 56.816 58.000 0.020 0.000 0.949 7 F CB 1.434 40.450 39.000 0.027 0.000 1.142 7 F HN 0.407 nan 8.300 nan 0.000 0.457 8 E N 3.372 123.671 120.200 0.166 0.000 2.338 8 E HA 0.387 4.746 4.350 0.014 0.000 0.272 8 E C -0.436 176.224 176.600 0.100 0.000 1.029 8 E CA -0.304 56.155 56.400 0.098 0.000 0.872 8 E CB 0.980 30.713 29.700 0.055 0.000 1.015 8 E HN 0.449 nan 8.360 nan 0.000 0.417 9 I N -0.501 120.106 120.570 0.061 0.000 2.707 9 I HA 0.406 4.584 4.170 0.014 0.000 0.309 9 I C 0.158 176.276 176.117 0.003 0.000 1.001 9 I CA -1.255 60.062 61.300 0.029 0.000 1.129 9 I CB 1.207 39.216 38.000 0.015 0.000 1.308 9 I HN 0.279 nan 8.210 nan 0.000 0.466 10 K N 2.917 123.309 120.400 -0.013 0.000 2.436 10 K HA 0.048 4.376 4.320 0.014 0.000 0.275 10 K C -0.197 176.376 176.600 -0.044 0.000 0.999 10 K CA -0.251 56.020 56.287 -0.027 0.000 0.980 10 K CB 0.719 33.198 32.500 -0.035 0.000 0.919 10 K HN 0.778 nan 8.250 nan 0.000 0.484 11 K N 2.863 123.234 120.400 -0.048 0.000 2.174 11 K HA 0.168 4.496 4.320 0.014 0.000 0.275 11 K C -1.090 175.455 176.600 -0.092 0.000 1.015 11 K CA -0.683 55.563 56.287 -0.068 0.000 0.933 11 K CB 1.038 33.505 32.500 -0.056 0.000 1.025 11 K HN 0.456 nan 8.250 nan 0.000 0.463 12 C N 3.267 122.494 119.300 -0.122 0.000 2.539 12 C HA 0.260 4.728 4.460 0.014 0.000 0.392 12 C C -0.356 174.546 174.990 -0.147 0.000 1.269 12 C CA -0.667 58.258 59.018 -0.154 0.000 2.250 12 C CB -0.038 27.593 27.740 -0.182 0.000 2.584 12 C HN 0.827 nan 8.230 nan 0.000 0.589 13 D N 2.546 122.818 120.400 -0.212 0.000 2.304 13 D HA 0.409 5.057 4.640 0.014 0.000 0.250 13 D C -0.316 175.943 176.300 -0.068 0.000 1.107 13 D CA 0.289 54.187 54.000 -0.169 0.000 0.885 13 D CB 0.892 41.512 40.800 -0.300 0.000 1.192 13 D HN 0.376 nan 8.370 nan 0.000 0.436 14 L N 1.462 122.749 121.223 0.106 0.000 2.322 14 L HA 0.496 4.845 4.340 0.014 0.000 0.269 14 L C -0.304 176.753 176.870 0.311 0.000 1.012 14 L CA -0.936 54.010 54.840 0.177 0.000 0.815 14 L CB 1.717 43.819 42.059 0.073 0.000 1.295 14 L HN 0.419 nan 8.230 nan 0.000 0.438 15 H N 1.629 120.797 119.070 0.163 0.000 3.096 15 H HA 0.349 4.913 4.556 0.013 0.000 0.335 15 H C -0.681 174.673 175.328 0.043 0.000 0.990 15 H CA -0.717 55.373 56.048 0.069 0.000 1.393 15 H CB 0.859 30.606 29.762 -0.026 0.000 1.742 15 H HN 0.532 nan 8.280 nan 0.000 0.501 16 R N 3.591 123.895 120.500 -0.326 0.000 3.301 16 R HA -0.184 4.165 4.340 0.014 0.000 0.249 16 R C -1.056 175.253 176.300 0.016 0.000 0.964 16 R CA 0.750 56.759 56.100 -0.152 0.000 0.653 16 R CB -2.074 28.130 30.300 -0.159 0.000 1.043 16 R HN 0.403 nan 8.270 nan 0.000 0.454 17 L N 0.107 121.358 121.223 0.046 0.000 2.385 17 L HA 0.289 4.637 4.340 0.014 0.000 0.273 17 L C 1.428 178.352 176.870 0.089 0.000 0.990 17 L CA -0.948 53.957 54.840 0.108 0.000 0.821 17 L CB 1.967 44.116 42.059 0.150 0.000 1.279 17 L HN -0.026 nan 8.230 nan 0.000 0.412 18 E N 2.485 122.751 120.200 0.110 0.000 2.557 18 E HA -0.154 4.205 4.350 0.014 0.000 0.342 18 E C 0.285 176.938 176.600 0.088 0.000 0.840 18 E CA 0.893 57.351 56.400 0.096 0.000 1.962 18 E CB -0.002 29.765 29.700 0.112 0.000 0.849 18 E HN 0.731 nan 8.360 nan 0.000 0.579 19 E N -0.178 120.089 120.200 0.110 0.000 2.345 19 E HA 0.463 4.821 4.350 0.014 0.000 0.259 19 E C 0.316 176.952 176.600 0.059 0.000 1.117 19 E CA -0.332 56.111 56.400 0.072 0.000 0.913 19 E CB 1.035 30.782 29.700 0.078 0.000 1.057 19 E HN 0.261 nan 8.360 nan 0.000 0.432 20 G N 0.571 109.295 108.800 -0.126 0.000 2.938 20 G HA2 0.460 4.429 3.960 0.014 0.000 0.258 20 G HA3 0.460 4.429 3.960 0.014 0.000 0.258 20 G C -2.453 172.021 174.900 -0.709 0.000 1.356 20 G CA -1.445 43.354 45.100 -0.502 0.000 1.052 20 G HN 0.543 nan 8.290 nan 0.000 0.550 21 P HA 0.226 nan 4.420 nan 0.000 0.269 21 P C -2.334 174.839 177.300 -0.211 0.000 1.215 21 P CA -0.750 62.043 63.100 -0.512 0.000 0.780 21 P CB 0.320 31.781 31.700 -0.399 0.000 0.898 22 P HA 0.000 nan 4.420 nan 0.000 0.272 22 P C 0.692 177.974 177.300 -0.030 0.000 1.240 22 P CA -0.094 62.988 63.100 -0.030 0.000 0.791 22 P CB 0.368 32.077 31.700 0.015 0.000 0.978 23 V N -3.100 116.805 119.914 -0.015 0.000 3.577 23 V HA 0.242 4.371 4.120 0.014 0.000 0.294 23 V C 0.523 176.629 176.094 0.019 0.000 1.317 23 V CA 0.365 62.661 62.300 -0.007 0.000 1.169 23 V CB -0.835 30.983 31.823 -0.008 0.000 1.011 23 V HN 0.552 nan 8.190 nan 0.000 0.426 24 T N 0.902 115.474 114.554 0.030 0.000 3.355 24 T HA 0.422 4.781 4.350 0.014 0.000 0.324 24 T C -0.439 174.299 174.700 0.063 0.000 0.932 24 T CA 0.011 62.139 62.100 0.047 0.000 1.032 24 T CB 1.498 70.382 68.868 0.027 0.000 1.027 24 T HN 0.569 nan 8.240 nan 0.000 0.456 25 T N 2.592 117.208 114.554 0.103 0.000 2.925 25 T HA 0.717 5.076 4.350 0.014 0.000 0.285 25 T C 0.038 174.826 174.700 0.147 0.000 1.021 25 T CA -0.492 61.679 62.100 0.120 0.000 1.042 25 T CB 0.902 69.851 68.868 0.135 0.000 1.037 25 T HN 0.284 nan 8.240 nan 0.000 0.481 26 V N 5.132 125.115 119.914 0.115 0.000 2.775 26 V HA 0.444 4.572 4.120 0.014 0.000 0.299 26 V C 0.182 176.388 176.094 0.188 0.000 1.062 26 V CA -0.683 61.684 62.300 0.111 0.000 1.063 26 V CB 1.194 33.057 31.823 0.066 0.000 0.994 26 V HN 0.756 nan 8.190 nan 0.000 0.483 27 L N 4.821 126.192 121.223 0.245 0.000 2.439 27 L HA 0.535 4.883 4.340 0.014 0.000 0.270 27 L C 0.205 177.173 176.870 0.164 0.000 0.972 27 L CA -0.245 54.747 54.840 0.253 0.000 0.836 27 L CB 2.197 44.500 42.059 0.407 0.000 1.255 27 L HN 0.922 nan 8.230 nan 0.000 0.404 28 T N 0.838 115.432 114.554 0.068 0.000 2.824 28 T HA 0.286 4.644 4.350 0.014 0.000 0.277 28 T C 1.059 175.756 174.700 -0.006 0.000 0.975 28 T CA -0.389 61.727 62.100 0.027 0.000 0.966 28 T CB 1.524 70.391 68.868 -0.002 0.000 1.054 28 T HN 0.799 nan 8.240 nan 0.000 0.533 29 R N 0.133 120.622 120.500 -0.017 0.000 2.073 29 R HA -0.066 4.282 4.340 0.014 0.000 0.229 29 R C 1.932 178.172 176.300 -0.099 0.000 1.120 29 R CA 1.592 57.661 56.100 -0.050 0.000 0.967 29 R CB -0.308 29.966 30.300 -0.043 0.000 0.862 29 R HN 0.789 nan 8.270 nan 0.000 0.436 30 E N 0.477 120.619 120.200 -0.096 0.000 2.216 30 E HA -0.098 4.260 4.350 0.014 0.000 0.192 30 E C 1.392 177.878 176.600 -0.191 0.000 0.988 30 E CA 1.160 57.491 56.400 -0.114 0.000 0.834 30 E CB 0.004 29.658 29.700 -0.077 0.000 0.772 30 E HN 0.382 nan 8.360 nan 0.000 0.479 31 D N 0.221 120.461 120.400 -0.267 0.000 2.084 31 D HA -0.070 4.578 4.640 0.014 0.000 0.196 31 D C 2.098 178.014 176.300 -0.640 0.000 0.985 31 D CA 1.468 55.111 54.000 -0.594 0.000 0.826 31 D CB -0.866 39.554 40.800 -0.633 0.000 0.978 31 D HN 0.267 nan 8.370 nan 0.000 0.456 32 G N 1.607 110.214 108.800 -0.320 0.000 2.599 32 G HA2 -0.285 3.683 3.960 0.014 0.000 0.219 32 G HA3 -0.285 3.683 3.960 0.014 0.000 0.219 32 G C 1.512 176.360 174.900 -0.087 0.000 1.193 32 G CA 0.751 45.767 45.100 -0.141 0.000 0.778 32 G HN 0.163 nan 8.290 nan 0.000 0.589 33 L N 1.209 122.362 121.223 -0.116 0.000 2.012 33 L HA -0.063 4.286 4.340 0.014 0.000 0.210 33 L C 2.719 179.603 176.870 0.023 0.000 1.073 33 L CA 2.326 57.128 54.840 -0.064 0.000 0.748 33 L CB -1.079 40.925 42.059 -0.093 0.000 0.891 33 L HN 0.446 nan 8.230 nan 0.000 0.431 34 K N -1.267 119.102 120.400 -0.050 0.000 2.001 34 K HA -0.219 4.110 4.320 0.014 0.000 0.208 34 K C 2.276 178.963 176.600 0.145 0.000 1.048 34 K CA 1.315 57.610 56.287 0.012 0.000 0.932 34 K CB -0.323 32.140 32.500 -0.062 0.000 0.715 34 K HN 0.070 nan 8.250 nan 0.000 0.437 35 Y N 0.154 120.487 120.300 0.055 0.000 2.193 35 Y HA -0.260 4.299 4.550 0.014 0.000 0.285 35 Y C 2.388 178.314 175.900 0.042 0.000 1.166 35 Y CA 1.122 59.244 58.100 0.037 0.000 1.181 35 Y CB -1.302 37.170 38.460 0.020 0.000 0.976 35 Y HN 0.275 nan 8.280 nan 0.000 0.520 36 Y N 0.830 121.204 120.300 0.124 0.000 2.133 36 Y HA -0.217 4.341 4.550 0.014 0.000 0.287 36 Y C 2.868 178.784 175.900 0.026 0.000 1.134 36 Y CA 2.113 60.240 58.100 0.046 0.000 1.133 36 Y CB -0.414 38.051 38.460 0.008 0.000 0.987 36 Y HN -0.009 nan 8.280 nan 0.000 0.502 37 R N -0.006 120.610 120.500 0.194 0.000 2.103 37 R HA -0.237 4.111 4.340 0.014 0.000 0.242 37 R C 2.086 178.381 176.300 -0.008 0.000 1.142 37 R CA 2.341 58.496 56.100 0.091 0.000 0.960 37 R CB -0.329 30.052 30.300 0.134 0.000 0.858 37 R HN 0.449 nan 8.270 nan 0.000 0.439 38 M N -0.553 119.077 119.600 0.049 0.000 2.156 38 M HA -0.102 4.386 4.480 0.014 0.000 0.264 38 M C 2.345 178.578 176.300 -0.111 0.000 1.067 38 M CA 1.525 56.860 55.300 0.060 0.000 1.131 38 M CB -0.059 32.645 32.600 0.173 0.000 1.368 38 M HN 0.217 nan 8.290 nan 0.000 0.416 39 M N -0.485 119.027 119.600 -0.145 0.000 2.229 39 M HA -0.207 4.281 4.480 0.014 0.000 0.264 39 M C 2.171 178.309 176.300 -0.270 0.000 1.063 39 M CA 1.424 56.598 55.300 -0.210 0.000 1.114 39 M CB -0.290 32.188 32.600 -0.203 0.000 1.387 39 M HN 0.165 nan 8.290 nan 0.000 0.420 40 Q N -0.002 119.598 119.800 -0.332 0.000 2.167 40 Q HA -0.088 4.260 4.340 0.014 0.000 0.202 40 Q C 1.685 177.536 176.000 -0.248 0.000 0.970 40 Q CA 1.787 57.399 55.803 -0.318 0.000 0.855 40 Q CB -0.345 28.171 28.738 -0.370 0.000 0.911 40 Q HN 0.387 nan 8.270 nan 0.000 0.438 41 T N -0.753 113.626 114.554 -0.291 0.000 2.857 41 T HA -0.035 4.323 4.350 0.014 0.000 0.266 41 T C 1.720 176.151 174.700 -0.448 0.000 1.048 41 T CA 1.107 62.970 62.100 -0.395 0.000 1.139 41 T CB -0.137 68.353 68.868 -0.630 0.000 0.874 41 T HN 0.060 nan 8.240 nan 0.000 0.455 42 V N 1.627 121.284 119.914 -0.429 0.000 2.270 42 V HA -0.117 4.011 4.120 0.014 0.000 0.245 42 V C 2.651 178.610 176.094 -0.224 0.000 1.043 42 V CA 1.576 63.669 62.300 -0.345 0.000 1.014 42 V CB -0.529 31.114 31.823 -0.300 0.000 0.645 42 V HN 0.232 nan 8.190 nan 0.000 0.447 43 R N 0.460 120.847 120.500 -0.189 0.000 2.103 43 R HA -0.169 4.180 4.340 0.014 0.000 0.242 43 R C 2.308 178.548 176.300 -0.099 0.000 1.142 43 R CA 1.721 57.750 56.100 -0.119 0.000 0.960 43 R CB -0.441 29.801 30.300 -0.095 0.000 0.858 43 R HN 0.291 nan 8.270 nan 0.000 0.439 44 R N 0.109 120.534 120.500 -0.125 0.000 2.062 44 R HA -0.055 4.293 4.340 0.014 0.000 0.229 44 R C 2.240 178.489 176.300 -0.084 0.000 1.128 44 R CA 1.783 57.829 56.100 -0.089 0.000 0.960 44 R CB -1.134 29.113 30.300 -0.089 0.000 0.855 44 R HN 0.448 nan 8.270 nan 0.000 0.432 45 M N 1.226 120.748 119.600 -0.129 0.000 2.110 45 M HA -0.232 4.257 4.480 0.014 0.000 0.257 45 M C 1.582 177.835 176.300 -0.079 0.000 1.071 45 M CA 1.942 57.172 55.300 -0.116 0.000 1.096 45 M CB -0.114 32.378 32.600 -0.180 0.000 1.300 45 M HN -0.102 nan 8.290 nan 0.000 0.411 46 E N 0.777 120.925 120.200 -0.086 0.000 2.070 46 E HA -0.199 4.159 4.350 0.014 0.000 0.197 46 E C 2.029 178.597 176.600 -0.053 0.000 1.004 46 E CA 1.841 58.195 56.400 -0.077 0.000 0.805 46 E CB -0.857 28.764 29.700 -0.133 0.000 0.744 46 E HN 0.672 nan 8.360 nan 0.000 0.451 47 L N 0.445 121.656 121.223 -0.020 0.000 2.217 47 L HA -0.096 4.252 4.340 0.014 0.000 0.211 47 L C 2.320 179.214 176.870 0.040 0.000 1.107 47 L CA 0.881 55.746 54.840 0.042 0.000 0.783 47 L CB -0.362 41.730 42.059 0.056 0.000 0.919 47 L HN 0.022 nan 8.230 nan 0.000 0.442 48 K N 1.128 121.535 120.400 0.011 0.000 2.062 48 K HA -0.013 4.315 4.320 0.014 0.000 0.205 48 K C 2.124 178.742 176.600 0.030 0.000 1.051 48 K CA 1.380 57.677 56.287 0.017 0.000 0.941 48 K CB -0.339 32.160 32.500 -0.001 0.000 0.719 48 K HN 0.130 nan 8.250 nan 0.000 0.440 49 A N 1.368 124.199 122.820 0.019 0.000 1.948 49 A HA -0.247 4.082 4.320 0.014 0.000 0.220 49 A C 2.124 179.767 177.584 0.098 0.000 1.177 49 A CA 2.175 54.238 52.037 0.043 0.000 0.636 49 A CB -0.944 18.068 19.000 0.021 0.000 0.815 49 A HN 0.629 nan 8.150 nan 0.000 0.449 50 D N -0.888 119.566 120.400 0.090 0.000 2.078 50 D HA -0.240 4.409 4.640 0.014 0.000 0.193 50 D C 2.081 178.469 176.300 0.148 0.000 0.990 50 D CA 1.792 55.877 54.000 0.142 0.000 0.827 50 D CB -0.301 40.630 40.800 0.218 0.000 0.975 50 D HN 0.622 nan 8.370 nan 0.000 0.451 51 Q N 0.053 119.916 119.800 0.105 0.000 2.062 51 Q HA -0.198 4.150 4.340 0.014 0.000 0.209 51 Q C 2.671 178.719 176.000 0.081 0.000 0.996 51 Q CA 1.777 57.628 55.803 0.080 0.000 0.859 51 Q CB -0.202 28.567 28.738 0.052 0.000 0.920 51 Q HN 0.368 nan 8.270 nan 0.000 0.415 52 L N -0.782 120.488 121.223 0.077 0.000 2.093 52 L HA -0.172 4.176 4.340 0.014 0.000 0.208 52 L C 2.365 179.267 176.870 0.054 0.000 1.085 52 L CA 1.119 55.988 54.840 0.047 0.000 0.755 52 L CB -0.534 41.545 42.059 0.033 0.000 0.904 52 L HN 0.355 nan 8.230 nan 0.000 0.435 53 Y N 1.262 121.563 120.300 0.002 0.000 2.181 53 Y HA -0.230 4.328 4.550 0.014 0.000 0.288 53 Y C 2.491 178.388 175.900 -0.004 0.000 1.146 53 Y CA 1.514 59.613 58.100 -0.002 0.000 1.164 53 Y CB -0.052 38.413 38.460 0.009 0.000 0.982 53 Y HN 0.012 nan 8.280 nan 0.000 0.515 54 K N -0.343 120.201 120.400 0.240 0.000 2.209 54 K HA -0.198 4.130 4.320 0.014 0.000 0.204 54 K C 1.694 178.306 176.600 0.021 0.000 1.048 54 K CA 1.514 57.883 56.287 0.137 0.000 0.940 54 K CB -0.176 32.391 32.500 0.112 0.000 0.729 54 K HN 0.449 nan 8.250 nan 0.000 0.451 55 Q N 0.085 119.881 119.800 -0.008 0.000 2.360 55 Q HA 0.015 4.364 4.340 0.014 0.000 0.202 55 Q C -0.180 175.766 176.000 -0.090 0.000 0.915 55 Q CA 0.126 55.906 55.803 -0.038 0.000 0.943 55 Q CB 0.488 29.212 28.738 -0.022 0.000 1.064 55 Q HN 0.024 nan 8.270 nan 0.000 0.511 56 K N -1.742 118.554 120.400 -0.172 0.000 3.533 56 K HA -0.183 4.145 4.320 0.014 0.000 0.289 56 K C 0.523 177.003 176.600 -0.200 0.000 1.317 56 K CA 0.991 57.143 56.287 -0.226 0.000 0.967 56 K CB -1.756 30.658 32.500 -0.143 0.000 1.323 56 K HN 0.266 nan 8.250 nan 0.000 0.477 57 I N -0.030 120.451 120.570 -0.150 0.000 2.928 57 I HA -0.011 4.167 4.170 0.014 0.000 0.266 57 I C 0.930 176.979 176.117 -0.113 0.000 1.234 57 I CA 0.718 61.953 61.300 -0.109 0.000 1.483 57 I CB -0.190 37.769 38.000 -0.068 0.000 1.097 57 I HN 0.055 nan 8.210 nan 0.000 0.455 58 I N 1.137 121.609 120.570 -0.163 0.000 2.441 58 I HA 0.357 4.535 4.170 0.014 0.000 0.295 58 I C 0.158 176.082 176.117 -0.322 0.000 0.994 58 I CA -0.465 60.771 61.300 -0.106 0.000 1.144 58 I CB 1.931 39.996 38.000 0.110 0.000 1.314 58 I HN 0.014 nan 8.210 nan 0.000 0.445 59 R N 2.307 122.712 120.500 -0.157 0.000 2.939 59 R HA 0.734 5.082 4.340 0.014 0.000 0.254 59 R C 0.321 176.613 176.300 -0.013 0.000 1.123 59 R CA -0.056 55.929 56.100 -0.191 0.000 1.020 59 R CB 1.762 31.974 30.300 -0.147 0.000 1.206 59 R HN 0.855 nan 8.270 nan 0.000 0.491 60 G N 0.829 109.582 108.800 -0.079 0.000 2.556 60 G HA2 -0.321 3.647 3.960 0.014 0.000 0.283 60 G HA3 -0.321 3.647 3.960 0.014 0.000 0.283 60 G C -0.596 174.152 174.900 -0.253 0.000 1.177 60 G CA -0.017 44.923 45.100 -0.266 0.000 0.978 60 G HN 0.347 nan 8.290 nan 0.000 0.554 61 F N -0.016 119.979 119.950 0.077 0.000 2.371 61 F HA 0.634 5.170 4.527 0.015 0.000 0.329 61 F C 1.006 176.764 175.800 -0.070 0.000 1.107 61 F CA -0.283 57.678 58.000 -0.066 0.000 1.137 61 F CB 1.737 40.744 39.000 0.011 0.000 1.214 61 F HN 0.624 nan 8.300 nan 0.000 0.536 62 C N 2.685 121.891 119.300 -0.157 0.000 3.280 62 C HA 0.327 4.796 4.460 0.014 0.000 0.334 62 C C -1.338 173.467 174.990 -0.309 0.000 0.977 62 C CA -0.566 58.389 59.018 -0.104 0.000 1.264 62 C CB -1.570 26.058 27.740 -0.187 0.000 1.688 62 C HN 0.808 nan 8.230 nan 0.000 0.592 63 H N 4.251 123.256 119.070 -0.109 0.000 2.517 63 H HA 0.606 5.171 4.556 0.015 0.000 0.317 63 H C 0.006 175.204 175.328 -0.217 0.000 1.080 63 H CA -0.411 55.532 56.048 -0.176 0.000 1.301 63 H CB 0.641 30.343 29.762 -0.101 0.000 1.425 63 H HN 0.337 nan 8.280 nan 0.000 0.471 64 L N 2.637 123.807 121.223 -0.088 0.000 2.325 64 L HA 0.163 4.512 4.340 0.014 0.000 0.279 64 L C 1.138 177.922 176.870 -0.143 0.000 1.054 64 L CA -0.606 54.144 54.840 -0.151 0.000 0.804 64 L CB 0.941 42.773 42.059 -0.378 0.000 1.200 64 L HN 0.932 nan 8.230 nan 0.000 0.436 65 C N -2.430 116.787 119.300 -0.139 0.000 2.912 65 C HA 0.141 4.609 4.460 0.014 0.000 0.274 65 C C 0.811 175.692 174.990 -0.183 0.000 1.248 65 C CA -0.774 58.162 59.018 -0.137 0.000 1.694 65 C CB -0.702 26.965 27.740 -0.123 0.000 2.024 65 C HN 0.861 nan 8.230 nan 0.000 0.605 66 D N 1.632 121.917 120.400 -0.193 0.000 7.447 66 D HA 0.256 4.904 4.640 0.014 0.000 0.144 66 D C 1.434 177.505 176.300 -0.380 0.000 1.224 66 D CA 2.525 56.411 54.000 -0.190 0.000 0.817 66 D CB -0.682 40.015 40.800 -0.171 0.000 1.592 66 D HN 0.980 nan 8.370 nan 0.000 0.920 67 G N 3.194 111.683 108.800 -0.517 0.000 2.238 67 G HA2 -0.281 3.687 3.960 0.014 0.000 0.217 67 G HA3 -0.281 3.687 3.960 0.014 0.000 0.217 67 G C 0.624 175.296 174.900 -0.379 0.000 0.996 67 G CA 0.272 44.840 45.100 -0.887 0.000 0.632 67 G HN 0.550 nan 8.290 nan 0.000 0.503 68 Q N -0.173 119.469 119.800 -0.263 0.000 2.182 68 Q HA 0.378 4.727 4.340 0.014 0.000 0.305 68 Q C 0.993 176.882 176.000 -0.186 0.000 0.880 68 Q CA -0.099 55.599 55.803 -0.176 0.000 1.131 68 Q CB 0.646 29.302 28.738 -0.137 0.000 1.237 68 Q HN 0.486 nan 8.270 nan 0.000 0.447 69 E N 0.777 120.861 120.200 -0.194 0.000 2.216 69 E HA -0.059 4.299 4.350 0.014 0.000 0.192 69 E C 1.863 178.350 176.600 -0.187 0.000 0.988 69 E CA 0.915 57.190 56.400 -0.208 0.000 0.834 69 E CB 0.035 29.620 29.700 -0.191 0.000 0.772 69 E HN 0.422 nan 8.360 nan 0.000 0.479 70 A N 0.732 123.463 122.820 -0.148 0.000 1.892 70 A HA -0.280 4.049 4.320 0.014 0.000 0.218 70 A C 2.308 179.810 177.584 -0.136 0.000 1.188 70 A CA 1.576 53.534 52.037 -0.132 0.000 0.631 70 A CB -1.225 17.717 19.000 -0.097 0.000 0.822 70 A HN 0.421 nan 8.150 nan 0.000 0.447 71 C N -0.664 118.566 119.300 -0.117 0.000 2.303 71 C HA -0.330 4.138 4.460 0.014 0.000 0.273 71 C C 3.148 178.068 174.990 -0.116 0.000 1.154 71 C CA 1.533 60.503 59.018 -0.079 0.000 1.784 71 C CB -1.768 25.953 27.740 -0.030 0.000 1.993 71 C HN 0.868 nan 8.230 nan 0.000 0.430 72 C N -0.313 118.791 119.300 -0.328 0.000 2.446 72 C HA 0.115 4.583 4.460 0.014 0.000 0.279 72 C C 2.386 177.227 174.990 -0.248 0.000 1.366 72 C CA 0.896 59.603 59.018 -0.519 0.000 1.763 72 C CB -1.599 25.437 27.740 -1.174 0.000 1.929 72 C HN 0.473 nan 8.230 nan 0.000 0.509 73 V N 2.022 121.801 119.914 -0.226 0.000 2.599 73 V HA 0.177 4.305 4.120 0.014 0.000 0.245 73 V C 3.020 178.952 176.094 -0.269 0.000 1.046 73 V CA 1.722 63.901 62.300 -0.202 0.000 1.065 73 V CB -1.621 30.095 31.823 -0.178 0.000 0.703 73 V HN 0.579 nan 8.190 nan 0.000 0.464 74 G N 1.039 109.692 108.800 -0.245 0.000 2.599 74 G HA2 -0.303 3.666 3.960 0.014 0.000 0.219 74 G HA3 -0.303 3.666 3.960 0.014 0.000 0.219 74 G C 1.473 176.299 174.900 -0.123 0.000 1.193 74 G CA 1.668 46.648 45.100 -0.201 0.000 0.778 74 G HN 0.375 nan 8.290 nan 0.000 0.589 75 L N 0.517 121.712 121.223 -0.048 0.000 2.027 75 L HA 0.069 4.417 4.340 0.014 0.000 0.206 75 L C 2.621 179.502 176.870 0.018 0.000 1.074 75 L CA 1.931 56.787 54.840 0.026 0.000 0.745 75 L CB -0.920 41.223 42.059 0.141 0.000 0.898 75 L HN 0.338 nan 8.230 nan 0.000 0.433 76 E N -0.145 120.055 120.200 -0.001 0.000 2.209 76 E HA -0.169 4.189 4.350 0.014 0.000 0.196 76 E C 2.024 178.623 176.600 -0.002 0.000 0.993 76 E CA 1.204 57.609 56.400 0.008 0.000 0.819 76 E CB -0.089 29.606 29.700 -0.010 0.000 0.745 76 E HN 0.392 nan 8.360 nan 0.000 0.477 77 A N -0.631 122.154 122.820 -0.057 0.000 2.169 77 A HA 0.211 4.540 4.320 0.014 0.000 0.212 77 A C 2.091 179.683 177.584 0.014 0.000 1.153 77 A CA 0.900 52.914 52.037 -0.039 0.000 0.756 77 A CB -0.274 18.553 19.000 -0.288 0.000 0.813 77 A HN 0.327 nan 8.150 nan 0.000 0.471 78 G N -0.323 108.482 108.800 0.008 0.000 3.020 78 G HA2 0.420 4.388 3.960 0.014 0.000 0.217 78 G HA3 0.420 4.388 3.960 0.014 0.000 0.217 78 G C 0.438 175.364 174.900 0.043 0.000 1.144 78 G CA 0.610 45.732 45.100 0.036 0.000 0.760 78 G HN 0.667 nan 8.290 nan 0.000 0.548 79 I N -2.743 117.850 120.570 0.037 0.000 2.785 79 I HA 0.536 4.714 4.170 0.014 0.000 0.302 79 I C -0.821 175.310 176.117 0.023 0.000 1.069 79 I CA -1.403 59.916 61.300 0.032 0.000 1.045 79 I CB 1.681 39.702 38.000 0.036 0.000 1.236 79 I HN -0.183 nan 8.210 nan 0.000 0.429 80 N N 4.137 122.843 118.700 0.010 0.000 2.371 80 N HA 0.219 4.968 4.740 0.014 0.000 0.243 80 N C -1.796 173.707 175.510 -0.012 0.000 1.287 80 N CA -1.020 52.030 53.050 -0.001 0.000 0.911 80 N CB 0.326 38.806 38.487 -0.012 0.000 1.142 80 N HN 0.565 nan 8.380 nan 0.000 0.451 81 P HA -0.091 nan 4.420 nan 0.000 0.225 81 P C 0.763 178.037 177.300 -0.043 0.000 1.156 81 P CA 1.182 64.270 63.100 -0.020 0.000 0.787 81 P CB -0.106 31.584 31.700 -0.017 0.000 0.802 82 T N -4.083 110.435 114.554 -0.060 0.000 3.160 82 T HA 0.033 4.391 4.350 0.014 0.000 0.257 82 T C 0.624 175.168 174.700 -0.261 0.000 1.147 82 T CA 0.006 62.038 62.100 -0.113 0.000 1.064 82 T CB -0.507 68.320 68.868 -0.069 0.000 0.949 82 T HN 0.009 nan 8.240 nan 0.000 0.526 83 D N 1.078 121.355 120.400 -0.205 0.000 2.478 83 D HA 0.291 4.940 4.640 0.014 0.000 0.274 83 D C 0.098 176.203 176.300 -0.326 0.000 1.234 83 D CA -0.228 53.614 54.000 -0.264 0.000 1.069 83 D CB 0.598 41.357 40.800 -0.068 0.000 1.113 83 D HN 0.332 nan 8.370 nan 0.000 0.571 84 H N -0.444 118.700 119.070 0.124 0.000 2.768 84 H HA 0.589 5.154 4.556 0.014 0.000 0.371 84 H C -0.797 174.637 175.328 0.177 0.000 1.151 84 H CA -0.585 55.586 56.048 0.205 0.000 1.165 84 H CB 2.274 32.155 29.762 0.198 0.000 1.722 84 H HN 0.139 nan 8.280 nan 0.000 0.543 85 L N 2.879 124.353 121.223 0.419 0.000 2.455 85 L HA 0.573 4.921 4.340 0.014 0.000 0.264 85 L C -1.490 175.572 176.870 0.321 0.000 0.968 85 L CA -0.583 54.435 54.840 0.295 0.000 0.827 85 L CB 2.363 44.602 42.059 0.300 0.000 1.317 85 L HN 0.628 nan 8.230 nan 0.000 0.407 86 I N 2.852 123.489 120.570 0.112 0.000 2.752 86 I HA 0.637 4.816 4.170 0.014 0.000 0.295 86 I C -1.266 174.792 176.117 -0.098 0.000 1.219 86 I CA 0.214 61.512 61.300 -0.004 0.000 1.030 86 I CB 2.473 40.463 38.000 -0.017 0.000 1.259 86 I HN 0.674 nan 8.210 nan 0.000 0.423 87 T N 3.680 118.136 114.554 -0.163 0.000 2.731 87 T HA 0.743 5.101 4.350 0.014 0.000 0.300 87 T C 0.141 174.732 174.700 -0.182 0.000 1.283 87 T CA 0.361 62.341 62.100 -0.201 0.000 1.005 87 T CB 1.538 70.181 68.868 -0.375 0.000 1.420 87 T HN 0.777 nan 8.240 nan 0.000 0.503 88 A N 0.546 123.223 122.820 -0.237 0.000 3.534 88 A HA 0.387 4.715 4.320 0.014 0.000 0.160 88 A C 0.749 178.197 177.584 -0.227 0.000 1.460 88 A CA 1.454 53.324 52.037 -0.279 0.000 0.851 88 A CB -0.837 17.822 19.000 -0.568 0.000 1.068 88 A HN 1.145 nan 8.150 nan 0.000 0.487 89 Y N -3.333 116.838 120.300 -0.215 0.000 2.610 89 Y HA 0.519 5.077 4.550 0.014 0.000 0.254 89 Y C 0.902 176.598 175.900 -0.340 0.000 1.110 89 Y CA -0.290 57.629 58.100 -0.303 0.000 1.238 89 Y CB -0.040 38.142 38.460 -0.464 0.000 1.322 89 Y HN 0.281 nan 8.280 nan 0.000 0.547 90 R N 1.651 121.993 120.500 -0.264 0.000 3.585 90 R HA 0.627 4.976 4.340 0.014 0.000 0.324 90 R C 0.288 176.546 176.300 -0.070 0.000 1.372 90 R CA 0.259 56.258 56.100 -0.168 0.000 1.291 90 R CB -0.170 30.008 30.300 -0.204 0.000 1.470 90 R HN 0.371 nan 8.270 nan 0.000 0.633 91 A N -0.268 122.543 122.820 -0.015 0.000 2.415 91 A HA 0.111 4.440 4.320 0.014 0.000 0.248 91 A C 0.652 178.406 177.584 0.283 0.000 1.299 91 A CA -0.166 52.028 52.037 0.263 0.000 0.899 91 A CB -0.338 18.889 19.000 0.379 0.000 0.997 91 A HN 0.670 nan 8.150 nan 0.000 0.506 92 H N -0.603 118.540 119.070 0.121 0.000 2.353 92 H HA -0.129 4.435 4.556 0.014 0.000 0.300 92 H C 2.381 177.703 175.328 -0.009 0.000 1.090 92 H CA 0.851 56.932 56.048 0.054 0.000 1.327 92 H CB 0.222 29.994 29.762 0.017 0.000 1.383 92 H HN 0.553 nan 8.280 nan 0.000 0.508 93 G N 0.257 109.067 108.800 0.017 0.000 2.402 93 G HA2 -0.226 3.743 3.960 0.014 0.000 0.216 93 G HA3 -0.226 3.743 3.960 0.014 0.000 0.216 93 G C 1.171 175.911 174.900 -0.267 0.000 1.162 93 G CA 0.614 45.593 45.100 -0.201 0.000 0.777 93 G HN 0.255 nan 8.290 nan 0.000 0.539 94 F N 1.261 121.154 119.950 -0.095 0.000 2.234 94 F HA -0.009 4.527 4.527 0.015 0.000 0.299 94 F C 3.140 178.630 175.800 -0.516 0.000 1.087 94 F CA 1.536 59.379 58.000 -0.260 0.000 1.340 94 F CB -0.622 38.233 39.000 -0.241 0.000 1.031 94 F HN 0.217 nan 8.300 nan 0.000 0.500 95 T N -0.969 113.390 114.554 -0.324 0.000 2.777 95 T HA -0.253 4.106 4.350 0.014 0.000 0.266 95 T C 1.962 176.579 174.700 -0.139 0.000 1.040 95 T CA 1.229 63.089 62.100 -0.401 0.000 1.141 95 T CB -0.905 67.922 68.868 -0.068 0.000 0.868 95 T HN 0.249 nan 8.240 nan 0.000 0.444 96 F N 3.139 122.999 119.950 -0.151 0.000 2.026 96 F HA -0.124 4.411 4.527 0.014 0.000 0.296 96 F C 2.762 178.483 175.800 -0.131 0.000 1.133 96 F CA 2.797 60.727 58.000 -0.117 0.000 1.188 96 F CB -1.017 37.922 39.000 -0.101 0.000 0.968 96 F HN 0.358 nan 8.300 nan 0.000 0.476 97 T N -1.747 112.828 114.554 0.035 0.000 2.969 97 T HA -0.233 4.125 4.350 0.014 0.000 0.271 97 T C 1.746 176.347 174.700 -0.165 0.000 1.127 97 T CA 1.451 63.497 62.100 -0.090 0.000 1.102 97 T CB -0.541 68.293 68.868 -0.058 0.000 0.855 97 T HN 0.279 nan 8.240 nan 0.000 0.536 98 R N -0.242 120.133 120.500 -0.208 0.000 2.397 98 R HA 0.453 4.802 4.340 0.014 0.000 0.241 98 R C 1.609 177.813 176.300 -0.160 0.000 0.914 98 R CA 0.644 56.637 56.100 -0.178 0.000 1.071 98 R CB 0.112 30.234 30.300 -0.295 0.000 1.116 98 R HN 0.522 nan 8.270 nan 0.000 0.524 99 G N -0.857 107.807 108.800 -0.228 0.000 2.480 99 G HA2 -0.178 3.791 3.960 0.014 0.000 0.193 99 G HA3 -0.178 3.791 3.960 0.014 0.000 0.193 99 G C -0.592 174.199 174.900 -0.182 0.000 1.004 99 G CA -0.445 44.539 45.100 -0.194 0.000 0.696 99 G HN 0.049 nan 8.290 nan 0.000 0.478 100 L N 2.623 123.759 121.223 -0.146 0.000 2.452 100 L HA 0.629 4.977 4.340 0.014 0.000 0.267 100 L C 1.383 178.219 176.870 -0.057 0.000 1.188 100 L CA 0.078 54.883 54.840 -0.058 0.000 0.821 100 L CB 1.188 43.258 42.059 0.017 0.000 1.102 100 L HN 0.592 nan 8.230 nan 0.000 0.470 101 S N 0.798 116.502 115.700 0.008 0.000 2.654 101 S HA 0.416 4.895 4.470 0.014 0.000 0.283 101 S C 1.144 175.825 174.600 0.136 0.000 1.180 101 S CA -0.851 57.387 58.200 0.063 0.000 1.021 101 S CB 1.373 64.579 63.200 0.010 0.000 1.018 101 S HN 0.285 nan 8.310 nan 0.000 0.532 102 V N 2.240 122.267 119.914 0.187 0.000 2.332 102 V HA -0.185 3.943 4.120 0.014 0.000 0.248 102 V C 2.895 179.045 176.094 0.093 0.000 1.055 102 V CA 1.936 64.313 62.300 0.128 0.000 1.038 102 V CB -1.030 30.843 31.823 0.083 0.000 0.651 102 V HN 0.838 nan 8.190 nan 0.000 0.450 103 R N -0.130 120.410 120.500 0.067 0.000 2.112 103 R HA -0.256 4.093 4.340 0.014 0.000 0.242 103 R C 2.326 178.747 176.300 0.202 0.000 1.137 103 R CA 2.195 58.359 56.100 0.107 0.000 0.944 103 R CB -0.459 29.711 30.300 -0.217 0.000 0.857 103 R HN 0.612 nan 8.270 nan 0.000 0.435 104 E N 0.287 120.560 120.200 0.122 0.000 2.085 104 E HA -0.193 4.165 4.350 0.014 0.000 0.194 104 E C 2.049 178.724 176.600 0.124 0.000 0.994 104 E CA 1.358 57.841 56.400 0.138 0.000 0.801 104 E CB -0.121 29.636 29.700 0.094 0.000 0.743 104 E HN 0.336 nan 8.360 nan 0.000 0.453 105 I N 0.659 121.287 120.570 0.096 0.000 2.193 105 I HA -0.256 3.922 4.170 0.014 0.000 0.240 105 I C 2.299 178.421 176.117 0.008 0.000 1.084 105 I CA 0.877 62.206 61.300 0.048 0.000 1.365 105 I CB -0.184 37.834 38.000 0.030 0.000 1.064 105 I HN 0.091 nan 8.210 nan 0.000 0.410 106 L N 0.580 121.820 121.223 0.030 0.000 2.131 106 L HA -0.208 4.140 4.340 0.014 0.000 0.210 106 L C 2.738 179.629 176.870 0.035 0.000 1.092 106 L CA 1.225 56.076 54.840 0.019 0.000 0.759 106 L CB -0.639 41.447 42.059 0.046 0.000 0.903 106 L HN 0.286 nan 8.230 nan 0.000 0.435 107 A N -0.408 122.464 122.820 0.087 0.000 1.968 107 A HA -0.196 4.133 4.320 0.014 0.000 0.217 107 A C 2.172 179.773 177.584 0.029 0.000 1.169 107 A CA 1.509 53.570 52.037 0.040 0.000 0.638 107 A CB -0.236 18.824 19.000 0.099 0.000 0.812 107 A HN 0.356 nan 8.150 nan 0.000 0.446 108 E N 0.253 120.486 120.200 0.055 0.000 2.112 108 E HA -0.025 4.333 4.350 0.014 0.000 0.190 108 E C 1.821 178.451 176.600 0.051 0.000 0.979 108 E CA 0.716 57.155 56.400 0.065 0.000 0.814 108 E CB -0.392 29.366 29.700 0.097 0.000 0.762 108 E HN 0.541 nan 8.360 nan 0.000 0.460 109 L N 0.553 121.791 121.223 0.025 0.000 2.013 109 L HA -0.199 4.150 4.340 0.014 0.000 0.212 109 L C 2.345 179.227 176.870 0.019 0.000 1.073 109 L CA 2.039 56.892 54.840 0.021 0.000 0.753 109 L CB -0.925 41.111 42.059 -0.038 0.000 0.890 109 L HN 0.373 nan 8.230 nan 0.000 0.432 110 T N -3.266 111.285 114.554 -0.005 0.000 3.148 110 T HA 0.168 4.526 4.350 0.014 0.000 0.253 110 T C 1.199 175.878 174.700 -0.034 0.000 1.134 110 T CA 0.376 62.458 62.100 -0.030 0.000 1.051 110 T CB 0.021 68.856 68.868 -0.055 0.000 0.959 110 T HN 0.510 nan 8.240 nan 0.000 0.525 111 G N 2.171 110.964 108.800 -0.012 0.000 2.326 111 G HA2 -0.177 3.792 3.960 0.014 0.000 0.286 111 G HA3 -0.177 3.792 3.960 0.014 0.000 0.286 111 G C -0.246 174.635 174.900 -0.031 0.000 1.096 111 G CA -0.603 44.491 45.100 -0.009 0.000 1.003 111 G HN 0.572 nan 8.290 nan 0.000 0.503 112 R N -0.175 120.304 120.500 -0.036 0.000 2.892 112 R HA 0.501 4.849 4.340 0.014 0.000 0.265 112 R C 1.568 177.848 176.300 -0.032 0.000 1.025 112 R CA -0.618 55.444 56.100 -0.064 0.000 0.982 112 R CB 0.782 31.002 30.300 -0.134 0.000 1.185 112 R HN 0.431 nan 8.270 nan 0.000 0.484 113 K N 0.251 120.627 120.400 -0.040 0.000 2.152 113 K HA -0.105 4.224 4.320 0.014 0.000 0.206 113 K C 1.366 177.988 176.600 0.036 0.000 1.048 113 K CA 2.104 58.386 56.287 -0.008 0.000 0.933 113 K CB -0.327 32.162 32.500 -0.017 0.000 0.721 113 K HN 0.662 nan 8.250 nan 0.000 0.447 114 G N 1.366 110.194 108.800 0.046 0.000 2.484 114 G HA2 0.007 3.975 3.960 0.014 0.000 0.218 114 G HA3 0.007 3.975 3.960 0.014 0.000 0.218 114 G C 0.810 175.812 174.900 0.171 0.000 1.130 114 G CA 0.351 45.544 45.100 0.155 0.000 0.784 114 G HN 0.507 nan 8.290 nan 0.000 0.543 115 G N -0.561 108.309 108.800 0.117 0.000 2.732 115 G HA2 0.130 4.099 3.960 0.014 0.000 0.244 115 G HA3 0.130 4.099 3.960 0.014 0.000 0.244 115 G C 1.487 176.457 174.900 0.116 0.000 1.226 115 G CA 0.289 45.460 45.100 0.119 0.000 0.860 115 G HN 0.603 nan 8.290 nan 0.000 0.583 116 C N -0.914 118.460 119.300 0.124 0.000 2.435 116 C HA 0.313 4.782 4.460 0.014 0.000 0.279 116 C C 2.383 177.452 174.990 0.132 0.000 1.321 116 C CA 0.706 59.800 59.018 0.127 0.000 1.752 116 C CB -1.100 26.726 27.740 0.144 0.000 1.959 116 C HN 0.817 nan 8.230 nan 0.000 0.500 117 A N -0.384 122.523 122.820 0.145 0.000 2.684 117 A HA 0.381 4.709 4.320 0.014 0.000 0.288 117 A C 1.004 178.654 177.584 0.110 0.000 1.337 117 A CA -0.227 51.896 52.037 0.144 0.000 0.946 117 A CB -0.412 18.710 19.000 0.203 0.000 1.093 117 A HN 0.443 nan 8.150 nan 0.000 0.543 118 K N -1.019 119.437 120.400 0.093 0.000 2.960 118 K HA -0.256 4.072 4.320 0.014 0.000 0.259 118 K C 1.004 177.634 176.600 0.050 0.000 1.025 118 K CA 1.168 57.498 56.287 0.072 0.000 0.756 118 K CB -1.830 30.721 32.500 0.084 0.000 1.221 118 K HN 1.820 nan 8.250 nan 0.000 0.483 119 G N -0.695 108.142 108.800 0.060 0.000 2.175 119 G HA2 -0.295 3.673 3.960 0.014 0.000 0.244 119 G HA3 -0.295 3.673 3.960 0.014 0.000 0.244 119 G C 0.803 175.734 174.900 0.052 0.000 0.982 119 G CA 0.506 45.631 45.100 0.040 0.000 0.641 119 G HN 0.293 nan 8.290 nan 0.000 0.527 120 K N 0.458 120.904 120.400 0.077 0.000 2.262 120 K HA 0.157 4.486 4.320 0.014 0.000 0.200 120 K C 2.471 179.152 176.600 0.134 0.000 1.049 120 K CA 1.111 57.447 56.287 0.082 0.000 0.979 120 K CB -0.147 32.401 32.500 0.080 0.000 0.773 120 K HN 0.394 nan 8.250 nan 0.000 0.474 121 G N 0.799 109.713 108.800 0.190 0.000 2.508 121 G HA2 0.264 4.232 3.960 0.014 0.000 0.212 121 G HA3 0.264 4.232 3.960 0.014 0.000 0.212 121 G C 0.643 175.739 174.900 0.328 0.000 1.206 121 G CA 0.767 46.053 45.100 0.310 0.000 0.822 121 G HN 0.508 nan 8.290 nan 0.000 0.550 122 G N -1.008 107.923 108.800 0.219 0.000 2.500 122 G HA2 0.047 4.016 3.960 0.014 0.000 0.209 122 G HA3 0.047 4.016 3.960 0.014 0.000 0.209 122 G C 1.097 176.108 174.900 0.184 0.000 1.283 122 G CA 0.705 45.918 45.100 0.188 0.000 0.960 122 G HN 1.232 nan 8.290 nan 0.000 0.528 123 S N -0.600 115.230 115.700 0.217 0.000 2.383 123 S HA -0.013 4.466 4.470 0.014 0.000 0.227 123 S C 2.444 177.166 174.600 0.204 0.000 1.026 123 S CA 2.219 60.629 58.200 0.350 0.000 0.981 123 S CB -0.316 63.155 63.200 0.452 0.000 0.818 123 S HN 0.574 nan 8.310 nan 0.000 0.472 124 M N 0.774 120.338 119.600 -0.060 0.000 2.558 124 M HA 0.126 4.615 4.480 0.014 0.000 0.255 124 M C -0.299 175.674 176.300 -0.546 0.000 1.113 124 M CA 0.538 55.618 55.300 -0.367 0.000 1.097 124 M CB 0.060 32.309 32.600 -0.585 0.000 1.426 124 M HN 0.298 nan 8.290 nan 0.000 0.488 125 H N 0.411 119.546 119.070 0.108 0.000 2.854 125 H HA 0.549 5.114 4.556 0.014 0.000 0.275 125 H C -0.988 174.351 175.328 0.018 0.000 1.198 125 H CA -0.111 55.952 56.048 0.024 0.000 1.489 125 H CB 0.269 30.136 29.762 0.174 0.000 1.519 125 H HN 0.192 nan 8.280 nan 0.000 0.503 126 M N 2.140 121.677 119.600 -0.105 0.000 2.501 126 M HA 0.456 4.945 4.480 0.014 0.000 0.293 126 M C -1.492 174.658 176.300 -0.250 0.000 1.192 126 M CA -0.701 54.616 55.300 0.029 0.000 0.886 126 M CB 2.936 35.658 32.600 0.203 0.000 1.710 126 M HN 0.243 nan 8.290 nan 0.000 0.457 127 Y N 0.285 120.718 120.300 0.222 0.000 2.457 127 Y HA 0.843 5.401 4.550 0.014 0.000 0.343 127 Y C -0.322 175.703 175.900 0.209 0.000 0.994 127 Y CA -0.836 57.354 58.100 0.150 0.000 1.031 127 Y CB 2.149 40.618 38.460 0.014 0.000 1.246 127 Y HN 0.794 nan 8.280 nan 0.000 0.449 128 A N 1.907 124.968 122.820 0.403 0.000 2.524 128 A HA 0.628 4.956 4.320 0.014 0.000 0.286 128 A C -1.104 176.550 177.584 0.116 0.000 1.203 128 A CA -1.309 50.859 52.037 0.218 0.000 0.736 128 A CB 1.261 20.356 19.000 0.159 0.000 1.322 128 A HN 0.680 nan 8.150 nan 0.000 0.424 129 K N 1.016 121.453 120.400 0.062 0.000 2.404 129 K HA -0.067 4.262 4.320 0.014 0.000 0.271 129 K C -0.294 176.338 176.600 0.052 0.000 1.130 129 K CA 1.180 57.487 56.287 0.034 0.000 1.181 129 K CB -0.372 32.146 32.500 0.029 0.000 0.840 129 K HN 0.614 nan 8.250 nan 0.000 0.483 130 N N 1.570 120.272 118.700 0.004 0.000 2.782 130 N HA -0.262 4.486 4.740 0.014 0.000 0.251 130 N C -1.254 174.361 175.510 0.175 0.000 1.101 130 N CA 1.291 54.430 53.050 0.147 0.000 0.764 130 N CB -1.388 37.228 38.487 0.215 0.000 1.122 130 N HN 0.465 nan 8.380 nan 0.000 0.561 131 F N 0.588 120.384 119.950 -0.258 0.000 2.577 131 F HA 0.403 4.939 4.527 0.015 0.000 0.344 131 F C -0.544 175.139 175.800 -0.195 0.000 1.145 131 F CA -1.145 56.803 58.000 -0.086 0.000 0.996 131 F CB 0.484 39.478 39.000 -0.009 0.000 1.248 131 F HN -0.007 nan 8.300 nan 0.000 0.447 132 Y N 4.949 125.045 120.300 -0.340 0.000 2.718 132 Y HA 0.487 5.046 4.550 0.016 0.000 0.322 132 Y C 1.269 176.808 175.900 -0.600 0.000 1.122 132 Y CA -0.116 57.854 58.100 -0.217 0.000 1.348 132 Y CB -0.240 38.176 38.460 -0.073 0.000 1.174 132 Y HN 0.882 nan 8.280 nan 0.000 0.523 133 G N -0.023 107.891 108.800 -1.477 0.000 2.693 133 G HA2 0.196 4.164 3.960 0.014 0.000 0.226 133 G HA3 0.196 4.164 3.960 0.014 0.000 0.226 133 G C 0.198 174.649 174.900 -0.747 0.000 1.354 133 G CA -0.164 44.123 45.100 -1.355 0.000 0.873 133 G HN 1.234 nan 8.290 nan 0.000 0.562 134 G N -1.107 107.491 108.800 -0.336 0.000 2.953 134 G HA2 0.206 4.175 3.960 0.014 0.000 0.203 134 G HA3 0.206 4.175 3.960 0.014 0.000 0.203 134 G C -0.577 174.263 174.900 -0.100 0.000 1.094 134 G CA 0.562 45.492 45.100 -0.283 0.000 1.016 134 G HN 1.439 nan 8.290 nan 0.000 0.535 135 N N -0.326 118.357 118.700 -0.028 0.000 2.478 135 N HA 0.492 5.241 4.740 0.014 0.000 0.291 135 N C 0.825 176.393 175.510 0.096 0.000 1.090 135 N CA -0.070 53.025 53.050 0.074 0.000 0.911 135 N CB 1.868 40.362 38.487 0.012 0.000 1.546 135 N HN 0.448 nan 8.380 nan 0.000 0.500 136 G N 1.030 109.920 108.800 0.149 0.000 3.126 136 G HA2 0.140 4.108 3.960 0.014 0.000 0.224 136 G HA3 0.140 4.108 3.960 0.014 0.000 0.224 136 G C 0.410 175.336 174.900 0.043 0.000 1.142 136 G CA 0.109 45.245 45.100 0.061 0.000 0.759 136 G HN 0.475 nan 8.290 nan 0.000 0.550 137 I N 2.593 123.204 120.570 0.068 0.000 2.287 137 I HA 0.185 4.363 4.170 0.014 0.000 0.290 137 I C 0.367 176.506 176.117 0.038 0.000 1.069 137 I CA -1.062 60.261 61.300 0.040 0.000 1.237 137 I CB 0.732 38.752 38.000 0.033 0.000 1.418 137 I HN -0.300 nan 8.210 nan 0.000 0.481 138 V N 7.345 127.289 119.914 0.050 0.000 2.621 138 V HA 0.098 4.226 4.120 0.014 0.000 0.300 138 V C 1.503 177.594 176.094 -0.005 0.000 1.031 138 V CA 1.945 64.274 62.300 0.048 0.000 1.210 138 V CB -0.228 31.630 31.823 0.059 0.000 0.864 138 V HN 1.158 nan 8.190 nan 0.000 0.477 139 G N 4.408 113.186 108.800 -0.037 0.000 2.490 139 G HA2 -0.237 3.732 3.960 0.014 0.000 0.214 139 G HA3 -0.237 3.732 3.960 0.014 0.000 0.214 139 G C 1.142 175.986 174.900 -0.093 0.000 1.151 139 G CA 0.599 45.641 45.100 -0.097 0.000 0.684 139 G HN 1.436 nan 8.290 nan 0.000 0.518 140 A N 1.094 123.885 122.820 -0.048 0.000 1.929 140 A HA -0.277 4.051 4.320 0.014 0.000 0.221 140 A C 2.303 179.863 177.584 -0.040 0.000 1.211 140 A CA 3.590 55.607 52.037 -0.034 0.000 0.657 140 A CB -0.738 18.259 19.000 -0.004 0.000 0.827 140 A HN 1.515 nan 8.150 nan 0.000 0.462 141 Q N 0.091 119.869 119.800 -0.036 0.000 2.368 141 Q HA -0.124 4.225 4.340 0.014 0.000 0.210 141 Q C 1.837 177.812 176.000 -0.041 0.000 0.982 141 Q CA 2.136 57.916 55.803 -0.038 0.000 0.884 141 Q CB -1.048 27.662 28.738 -0.046 0.000 0.933 141 Q HN 0.441 nan 8.270 nan 0.000 0.460 142 V N 1.787 121.654 119.914 -0.079 0.000 2.283 142 V HA -0.120 4.009 4.120 0.014 0.000 0.243 142 V C -0.524 175.554 176.094 -0.027 0.000 1.039 142 V CA 1.763 64.013 62.300 -0.082 0.000 1.016 142 V CB -1.454 30.178 31.823 -0.320 0.000 0.650 142 V HN 0.291 nan 8.190 nan 0.000 0.449 143 P HA -0.123 nan 4.420 nan 0.000 0.216 143 P C 1.960 179.256 177.300 -0.007 0.000 1.153 143 P CA 1.373 64.460 63.100 -0.022 0.000 0.848 143 P CB -0.079 31.598 31.700 -0.038 0.000 0.787 144 L N -1.114 120.091 121.223 -0.030 0.000 2.013 144 L HA -0.166 4.182 4.340 0.014 0.000 0.212 144 L C 2.595 179.410 176.870 -0.092 0.000 1.073 144 L CA 2.339 57.145 54.840 -0.057 0.000 0.753 144 L CB -2.044 39.980 42.059 -0.059 0.000 0.890 144 L HN 0.119 nan 8.230 nan 0.000 0.432 145 G N -0.388 108.371 108.800 -0.068 0.000 2.422 145 G HA2 -0.179 3.789 3.960 0.014 0.000 0.218 145 G HA3 -0.179 3.789 3.960 0.014 0.000 0.218 145 G C 1.765 176.627 174.900 -0.064 0.000 1.146 145 G CA 0.782 45.827 45.100 -0.092 0.000 0.769 145 G HN 0.483 nan 8.290 nan 0.000 0.547 146 A N 0.603 123.441 122.820 0.030 0.000 2.019 146 A HA 0.214 4.543 4.320 0.014 0.000 0.219 146 A C 2.566 180.181 177.584 0.052 0.000 1.164 146 A CA 1.941 54.029 52.037 0.084 0.000 0.644 146 A CB -0.607 18.523 19.000 0.216 0.000 0.805 146 A HN 0.469 nan 8.150 nan 0.000 0.449 147 G N -0.288 108.510 108.800 -0.003 0.000 2.426 147 G HA2 -0.009 3.959 3.960 0.014 0.000 0.214 147 G HA3 -0.009 3.959 3.960 0.014 0.000 0.214 147 G C 1.430 176.257 174.900 -0.121 0.000 1.156 147 G CA 0.783 45.863 45.100 -0.034 0.000 0.802 147 G HN 0.423 nan 8.290 nan 0.000 0.534 148 I N 1.665 122.109 120.570 -0.211 0.000 2.264 148 I HA -0.203 3.975 4.170 0.014 0.000 0.248 148 I C 3.204 179.196 176.117 -0.208 0.000 1.111 148 I CA 1.132 62.227 61.300 -0.341 0.000 1.382 148 I CB -0.032 37.633 38.000 -0.559 0.000 1.060 148 I HN 0.229 nan 8.210 nan 0.000 0.418 149 A N 0.459 123.211 122.820 -0.113 0.000 1.873 149 A HA -0.206 4.123 4.320 0.014 0.000 0.215 149 A C 2.271 179.860 177.584 0.009 0.000 1.186 149 A CA 1.674 53.691 52.037 -0.032 0.000 0.616 149 A CB -0.918 18.061 19.000 -0.034 0.000 0.823 149 A HN 0.405 nan 8.150 nan 0.000 0.442 150 L N -0.020 121.215 121.223 0.020 0.000 2.013 150 L HA -0.154 4.195 4.340 0.014 0.000 0.212 150 L C 2.640 179.518 176.870 0.013 0.000 1.073 150 L CA 2.487 57.346 54.840 0.031 0.000 0.753 150 L CB -0.713 41.352 42.059 0.010 0.000 0.890 150 L HN 0.359 nan 8.230 nan 0.000 0.432 151 A N -0.958 121.828 122.820 -0.057 0.000 1.927 151 A HA -0.315 4.014 4.320 0.014 0.000 0.220 151 A C 2.387 180.001 177.584 0.050 0.000 1.185 151 A CA 2.210 54.212 52.037 -0.059 0.000 0.639 151 A CB -1.668 17.248 19.000 -0.140 0.000 0.820 151 A HN 0.713 nan 8.150 nan 0.000 0.451 152 C N -1.155 118.172 119.300 0.045 0.000 2.436 152 C HA -0.078 4.391 4.460 0.014 0.000 0.277 152 C C 2.682 177.730 174.990 0.098 0.000 1.241 152 C CA 1.323 60.400 59.018 0.099 0.000 1.721 152 C CB -1.049 26.760 27.740 0.116 0.000 2.043 152 C HN 0.727 nan 8.230 nan 0.000 0.472 153 K N -0.537 119.914 120.400 0.086 0.000 2.074 153 K HA -0.246 4.083 4.320 0.014 0.000 0.209 153 K C 2.011 178.661 176.600 0.083 0.000 1.048 153 K CA 1.940 58.271 56.287 0.074 0.000 0.926 153 K CB -0.441 32.102 32.500 0.071 0.000 0.713 153 K HN 0.643 nan 8.250 nan 0.000 0.444 154 Y N 1.567 121.851 120.300 -0.028 0.000 2.181 154 Y HA -0.179 4.378 4.550 0.011 0.000 0.288 154 Y C 1.509 177.396 175.900 -0.021 0.000 1.146 154 Y CA 1.751 59.828 58.100 -0.039 0.000 1.164 154 Y CB 0.057 38.485 38.460 -0.053 0.000 0.982 154 Y HN 0.194 nan 8.280 nan 0.000 0.515 155 N N 0.129 118.945 118.700 0.195 0.000 2.398 155 N HA 0.045 4.794 4.740 0.014 0.000 0.188 155 N C 1.015 176.556 175.510 0.051 0.000 1.122 155 N CA 0.955 54.077 53.050 0.120 0.000 0.866 155 N CB -0.260 38.308 38.487 0.135 0.000 0.970 155 N HN 0.432 nan 8.380 nan 0.000 0.462 156 G N 1.780 110.598 108.800 0.031 0.000 2.421 156 G HA2 -0.287 3.681 3.960 0.014 0.000 0.300 156 G HA3 -0.287 3.681 3.960 0.014 0.000 0.300 156 G C 0.873 175.788 174.900 0.025 0.000 0.974 156 G CA 0.481 45.589 45.100 0.013 0.000 1.062 156 G HN 0.165 nan 8.290 nan 0.000 0.514 157 K N -0.253 120.174 120.400 0.045 0.000 2.374 157 K HA 0.212 4.541 4.320 0.014 0.000 0.202 157 K C 1.113 177.733 176.600 0.034 0.000 1.040 157 K CA 0.404 56.717 56.287 0.043 0.000 1.085 157 K CB 0.403 32.941 32.500 0.062 0.000 0.873 157 K HN 0.384 nan 8.250 nan 0.000 0.539 158 D N 0.418 120.837 120.400 0.033 0.000 2.911 158 D HA -0.159 4.489 4.640 0.014 0.000 0.199 158 D C -0.439 175.878 176.300 0.029 0.000 1.041 158 D CA 1.090 55.103 54.000 0.023 0.000 1.013 158 D CB -0.580 40.227 40.800 0.011 0.000 1.093 158 D HN 0.340 nan 8.370 nan 0.000 0.431 159 E N -0.400 119.829 120.200 0.047 0.000 2.410 159 E HA 0.370 4.728 4.350 0.014 0.000 0.255 159 E C 0.344 176.989 176.600 0.075 0.000 1.194 159 E CA 0.020 56.448 56.400 0.046 0.000 0.955 159 E CB 1.106 30.841 29.700 0.057 0.000 0.988 159 E HN 0.182 nan 8.360 nan 0.000 0.461 160 V N -2.005 117.954 119.914 0.075 0.000 3.049 160 V HA 0.560 4.689 4.120 0.014 0.000 0.309 160 V C -0.995 175.161 176.094 0.104 0.000 1.148 160 V CA -1.144 61.199 62.300 0.071 0.000 0.990 160 V CB 1.605 33.450 31.823 0.037 0.000 1.039 160 V HN 0.853 nan 8.190 nan 0.000 0.430 161 C N 4.221 123.557 119.300 0.061 0.000 2.417 161 C HA 0.868 5.336 4.460 0.014 0.000 0.324 161 C C -0.599 174.382 174.990 -0.016 0.000 1.240 161 C CA -0.332 58.719 59.018 0.056 0.000 1.632 161 C CB 0.403 28.138 27.740 -0.008 0.000 2.241 161 C HN 0.929 nan 8.230 nan 0.000 0.499 162 L N 4.862 126.098 121.223 0.022 0.000 2.305 162 L HA 0.503 4.852 4.340 0.014 0.000 0.284 162 L C 0.339 177.204 176.870 -0.010 0.000 1.013 162 L CA 0.501 55.340 54.840 -0.002 0.000 0.819 162 L CB 2.026 44.104 42.059 0.030 0.000 1.227 162 L HN 0.731 nan 8.230 nan 0.000 0.417 163 T N 4.710 119.263 114.554 -0.002 0.000 3.064 163 T HA 0.511 4.870 4.350 0.014 0.000 0.367 163 T C -0.388 174.410 174.700 0.163 0.000 1.202 163 T CA -0.410 61.729 62.100 0.065 0.000 1.133 163 T CB 0.177 69.106 68.868 0.103 0.000 1.074 163 T HN 0.076 nan 8.240 nan 0.000 0.519 164 L N 4.723 125.964 121.223 0.030 0.000 2.305 164 L HA 0.611 4.959 4.340 0.014 0.000 0.281 164 L C -0.211 176.702 176.870 0.071 0.000 1.085 164 L CA -0.467 54.353 54.840 -0.033 0.000 0.813 164 L CB 0.090 42.016 42.059 -0.220 0.000 1.157 164 L HN 0.602 nan 8.230 nan 0.000 0.436 165 Y N 0.496 120.724 120.300 -0.120 0.000 2.677 165 Y HA 0.954 5.513 4.550 0.015 0.000 0.334 165 Y C 0.043 175.839 175.900 -0.173 0.000 1.154 165 Y CA -1.627 56.378 58.100 -0.158 0.000 1.070 165 Y CB 0.905 39.279 38.460 -0.143 0.000 1.294 165 Y HN 0.539 nan 8.280 nan 0.000 0.475 166 G N -0.265 108.474 108.800 -0.102 0.000 2.597 166 G HA2 0.339 4.307 3.960 0.014 0.000 0.317 166 G HA3 0.339 4.307 3.960 0.014 0.000 0.317 166 G C -0.184 174.582 174.900 -0.222 0.000 1.230 166 G CA -0.380 44.590 45.100 -0.217 0.000 0.996 166 G HN 0.798 nan 8.290 nan 0.000 0.490 167 D N -0.058 120.146 120.400 -0.325 0.000 2.126 167 D HA -0.174 4.475 4.640 0.014 0.000 0.190 167 D C 2.268 178.483 176.300 -0.142 0.000 1.001 167 D CA 1.749 55.478 54.000 -0.453 0.000 0.841 167 D CB -1.121 39.469 40.800 -0.349 0.000 0.949 167 D HN 0.521 nan 8.370 nan 0.000 0.446 168 G N 1.239 110.009 108.800 -0.049 0.000 2.491 168 G HA2 -0.237 3.732 3.960 0.014 0.000 0.218 168 G HA3 -0.237 3.732 3.960 0.014 0.000 0.218 168 G C 1.847 176.772 174.900 0.042 0.000 1.180 168 G CA 2.060 47.169 45.100 0.015 0.000 0.774 168 G HN 0.572 nan 8.290 nan 0.000 0.562 169 A N 0.670 123.517 122.820 0.046 0.000 2.172 169 A HA 0.424 4.752 4.320 0.014 0.000 0.216 169 A C 2.594 180.216 177.584 0.064 0.000 1.154 169 A CA 1.747 53.814 52.037 0.050 0.000 0.701 169 A CB -0.414 18.622 19.000 0.061 0.000 0.789 169 A HN 0.824 nan 8.150 nan 0.000 0.465 170 A N 0.163 123.066 122.820 0.139 0.000 2.168 170 A HA -0.054 4.274 4.320 0.014 0.000 0.215 170 A C 1.245 178.959 177.584 0.216 0.000 1.152 170 A CA 0.926 53.084 52.037 0.201 0.000 0.716 170 A CB -0.330 18.847 19.000 0.294 0.000 0.794 170 A HN 0.484 nan 8.150 nan 0.000 0.465 171 N N 0.948 119.765 118.700 0.195 0.000 2.322 171 N HA 0.037 4.786 4.740 0.014 0.000 0.216 171 N C -0.302 175.298 175.510 0.151 0.000 1.144 171 N CA 0.232 53.410 53.050 0.213 0.000 0.830 171 N CB 0.205 38.774 38.487 0.137 0.000 1.034 171 N HN 0.459 nan 8.380 nan 0.000 0.484 172 Q N -0.351 119.516 119.800 0.112 0.000 2.261 172 Q HA 0.241 4.589 4.340 0.014 0.000 0.252 172 Q C 1.303 177.374 176.000 0.119 0.000 0.915 172 Q CA -0.253 55.576 55.803 0.045 0.000 0.915 172 Q CB 1.516 30.221 28.738 -0.055 0.000 1.204 172 Q HN 0.238 nan 8.270 nan 0.000 0.421 173 G N 2.798 111.636 108.800 0.063 0.000 2.459 173 G HA2 -0.339 3.630 3.960 0.014 0.000 0.217 173 G HA3 -0.339 3.630 3.960 0.014 0.000 0.217 173 G C 1.055 175.991 174.900 0.061 0.000 1.183 173 G CA 1.001 46.145 45.100 0.073 0.000 0.776 173 G HN 0.695 nan 8.290 nan 0.000 0.552 174 Q N 0.176 119.956 119.800 -0.033 0.000 2.248 174 Q HA -0.027 4.322 4.340 0.014 0.000 0.208 174 Q C 2.369 178.223 176.000 -0.243 0.000 0.984 174 Q CA 1.152 56.895 55.803 -0.100 0.000 0.875 174 Q CB -0.452 28.227 28.738 -0.097 0.000 0.910 174 Q HN 0.554 nan 8.270 nan 0.000 0.433 175 I N 0.070 120.420 120.570 -0.367 0.000 2.142 175 I HA -0.254 3.925 4.170 0.014 0.000 0.240 175 I C 1.800 177.271 176.117 -1.076 0.000 1.078 175 I CA 1.380 62.174 61.300 -0.844 0.000 1.343 175 I CB -0.288 37.098 38.000 -1.025 0.000 1.046 175 I HN 0.137 nan 8.210 nan 0.000 0.405 176 F N 1.248 120.860 119.950 -0.563 0.000 2.171 176 F HA -0.193 4.341 4.527 0.012 0.000 0.300 176 F C 2.496 178.217 175.800 -0.132 0.000 1.090 176 F CA 1.336 59.177 58.000 -0.265 0.000 1.293 176 F CB -0.571 38.376 39.000 -0.088 0.000 1.013 176 F HN 0.090 nan 8.300 nan 0.000 0.486 177 E N 0.521 120.732 120.200 0.017 0.000 2.021 177 E HA -0.297 4.062 4.350 0.014 0.000 0.200 177 E C 2.505 179.058 176.600 -0.078 0.000 1.015 177 E CA 1.258 57.645 56.400 -0.022 0.000 0.824 177 E CB -0.646 29.035 29.700 -0.032 0.000 0.762 177 E HN 0.384 nan 8.360 nan 0.000 0.454 178 A N 1.281 123.991 122.820 -0.184 0.000 1.881 178 A HA -0.264 4.064 4.320 0.014 0.000 0.219 178 A C 2.077 179.618 177.584 -0.072 0.000 1.215 178 A CA 2.003 53.945 52.037 -0.158 0.000 0.648 178 A CB -1.173 17.656 19.000 -0.285 0.000 0.832 178 A HN 0.272 nan 8.150 nan 0.000 0.455 179 Y N -0.078 120.046 120.300 -0.293 0.000 2.014 179 Y HA -0.288 4.269 4.550 0.012 0.000 0.272 179 Y C 2.476 178.443 175.900 0.112 0.000 1.164 179 Y CA 1.518 59.473 58.100 -0.241 0.000 1.114 179 Y CB -1.405 36.831 38.460 -0.374 0.000 0.961 179 Y HN 0.517 nan 8.280 nan 0.000 0.489 180 N N -0.105 118.836 118.700 0.402 0.000 2.069 180 N HA -0.247 4.502 4.740 0.014 0.000 0.196 180 N C 1.790 177.278 175.510 -0.038 0.000 1.024 180 N CA 2.116 55.323 53.050 0.261 0.000 0.869 180 N CB -0.419 38.136 38.487 0.114 0.000 1.035 180 N HN 0.372 nan 8.380 nan 0.000 0.434 181 M N -0.714 118.799 119.600 -0.145 0.000 2.099 181 M HA -0.037 4.451 4.480 0.014 0.000 0.262 181 M C 2.150 178.313 176.300 -0.229 0.000 1.067 181 M CA 1.586 56.595 55.300 -0.486 0.000 1.124 181 M CB -0.232 32.030 32.600 -0.563 0.000 1.353 181 M HN 0.298 nan 8.290 nan 0.000 0.410 182 A N 0.238 123.126 122.820 0.114 0.000 1.940 182 A HA -0.099 4.230 4.320 0.014 0.000 0.219 182 A C 2.277 179.994 177.584 0.221 0.000 1.176 182 A CA 1.958 54.150 52.037 0.258 0.000 0.631 182 A CB -0.923 18.344 19.000 0.445 0.000 0.814 182 A HN 0.523 nan 8.150 nan 0.000 0.446 183 A N -0.507 122.447 122.820 0.222 0.000 1.841 183 A HA 0.010 4.338 4.320 0.014 0.000 0.214 183 A C 2.116 179.750 177.584 0.084 0.000 1.195 183 A CA 1.631 53.803 52.037 0.225 0.000 0.611 183 A CB -0.770 18.461 19.000 0.385 0.000 0.835 183 A HN 0.591 nan 8.150 nan 0.000 0.443 184 L N -1.299 119.886 121.223 -0.064 0.000 2.013 184 L HA -0.170 4.179 4.340 0.014 0.000 0.212 184 L C 2.042 178.928 176.870 0.027 0.000 1.073 184 L CA 1.833 56.587 54.840 -0.143 0.000 0.753 184 L CB -0.513 41.309 42.059 -0.395 0.000 0.890 184 L HN 0.638 nan 8.230 nan 0.000 0.432 185 W N 0.160 121.506 121.300 0.076 0.000 3.256 185 W HA 0.156 4.814 4.660 -0.003 0.000 0.269 185 W C 0.651 177.207 176.519 0.063 0.000 1.310 185 W CA -0.075 57.307 57.345 0.062 0.000 1.673 185 W CB -0.754 28.744 29.460 0.063 0.000 1.115 185 W HN 0.204 nan 8.180 nan 0.000 0.686 186 K N 0.324 120.871 120.400 0.244 0.000 3.150 186 K HA -0.212 4.116 4.320 0.014 0.000 0.267 186 K C -0.037 176.664 176.600 0.169 0.000 1.028 186 K CA 0.257 56.650 56.287 0.176 0.000 0.753 186 K CB -2.173 30.402 32.500 0.124 0.000 1.288 186 K HN 0.136 nan 8.250 nan 0.000 0.473 187 L N 1.714 123.059 121.223 0.203 0.000 2.416 187 L HA 0.156 4.505 4.340 0.014 0.000 0.272 187 L C -1.388 175.537 176.870 0.093 0.000 1.161 187 L CA -1.854 53.081 54.840 0.159 0.000 0.845 187 L CB 0.152 42.327 42.059 0.192 0.000 1.119 187 L HN -0.074 nan 8.230 nan 0.000 0.464 188 P HA 0.038 nan 4.420 nan 0.000 0.256 188 P C -0.669 176.624 177.300 -0.013 0.000 1.688 188 P CA -0.052 63.070 63.100 0.036 0.000 1.162 188 P CB -0.010 31.715 31.700 0.040 0.000 1.870 189 C N 5.934 125.190 119.300 -0.073 0.000 2.522 189 C HA 0.465 4.933 4.460 0.014 0.000 0.344 189 C C -0.490 174.285 174.990 -0.359 0.000 1.104 189 C CA -0.908 57.956 59.018 -0.257 0.000 1.317 189 C CB -0.500 26.999 27.740 -0.402 0.000 1.896 189 C HN 0.300 nan 8.230 nan 0.000 0.443 190 I N 6.838 127.268 120.570 -0.233 0.000 2.308 190 I HA 0.332 4.511 4.170 0.014 0.000 0.293 190 I C -0.160 175.861 176.117 -0.160 0.000 1.078 190 I CA 0.282 61.500 61.300 -0.137 0.000 1.292 190 I CB -0.037 37.947 38.000 -0.026 0.000 1.423 190 I HN 0.429 nan 8.210 nan 0.000 0.493 191 F N 7.201 127.222 119.950 0.118 0.000 2.445 191 F HA 0.452 4.986 4.527 0.012 0.000 0.359 191 F C 0.414 176.295 175.800 0.136 0.000 1.101 191 F CA -0.369 57.751 58.000 0.200 0.000 1.177 191 F CB 0.364 39.547 39.000 0.304 0.000 1.110 191 F HN 0.228 nan 8.300 nan 0.000 0.522 192 I N 3.445 124.157 120.570 0.237 0.000 2.465 192 I HA 0.264 4.443 4.170 0.014 0.000 0.291 192 I C -0.912 174.917 176.117 -0.480 0.000 1.014 192 I CA -0.637 60.632 61.300 -0.052 0.000 1.093 192 I CB 1.877 39.848 38.000 -0.048 0.000 1.267 192 I HN 0.516 nan 8.210 nan 0.000 0.431 193 C N 6.119 125.124 119.300 -0.492 0.000 2.239 193 C HA 0.289 4.757 4.460 0.014 0.000 0.323 193 C C 0.517 175.243 174.990 -0.441 0.000 1.205 193 C CA -0.415 58.137 59.018 -0.777 0.000 1.584 193 C CB -0.382 27.016 27.740 -0.569 0.000 2.201 193 C HN 0.830 nan 8.230 nan 0.000 0.475 194 E N 4.241 124.189 120.200 -0.420 0.000 1.802 194 E HA 0.060 4.419 4.350 0.014 0.000 0.265 194 E C -0.043 176.414 176.600 -0.240 0.000 1.168 194 E CA -0.005 56.252 56.400 -0.239 0.000 1.033 194 E CB -0.056 29.533 29.700 -0.185 0.000 1.095 194 E HN 0.743 nan 8.360 nan 0.000 0.436 195 N N 3.348 121.915 118.700 -0.223 0.000 2.439 195 N HA -0.019 4.730 4.740 0.014 0.000 0.243 195 N C -0.284 175.178 175.510 -0.081 0.000 1.088 195 N CA -0.370 52.550 53.050 -0.217 0.000 0.940 195 N CB 0.385 38.734 38.487 -0.230 0.000 1.180 195 N HN 0.273 nan 8.380 nan 0.000 0.505 196 N N 3.576 122.244 118.700 -0.055 0.000 2.321 196 N HA 0.161 4.909 4.740 0.014 0.000 0.242 196 N C -0.036 175.510 175.510 0.059 0.000 1.141 196 N CA -0.266 52.800 53.050 0.027 0.000 0.864 196 N CB -0.019 38.468 38.487 0.001 0.000 1.100 196 N HN 0.655 nan 8.380 nan 0.000 0.510 197 R N -1.875 118.612 120.500 -0.022 0.000 3.749 197 R HA -0.204 4.144 4.340 0.014 0.000 0.476 197 R C -1.045 174.969 176.300 -0.477 0.000 0.814 197 R CA 1.380 57.363 56.100 -0.195 0.000 1.494 197 R CB -1.459 28.744 30.300 -0.162 0.000 2.164 197 R HN 0.366 nan 8.270 nan 0.000 0.473 198 Y N -0.567 119.771 120.300 0.062 0.000 2.477 198 Y HA 0.547 5.105 4.550 0.014 0.000 0.347 198 Y C 0.740 176.655 175.900 0.024 0.000 0.981 198 Y CA -0.393 57.754 58.100 0.077 0.000 1.033 198 Y CB 2.320 40.878 38.460 0.163 0.000 1.245 198 Y HN 0.083 nan 8.280 nan 0.000 0.455 199 G N 3.767 112.650 108.800 0.138 0.000 3.205 199 G HA2 0.478 4.447 3.960 0.014 0.000 0.343 199 G HA3 0.478 4.447 3.960 0.014 0.000 0.343 199 G C 0.034 174.895 174.900 -0.065 0.000 1.305 199 G CA -0.272 44.848 45.100 0.034 0.000 1.120 199 G HN 0.844 nan 8.290 nan 0.000 0.472 200 M N 1.019 120.516 119.600 -0.173 0.000 7.319 200 M HA -0.269 4.220 4.480 0.014 0.000 0.305 200 M C 1.795 177.827 176.300 -0.447 0.000 0.480 200 M CA 2.516 57.532 55.300 -0.473 0.000 1.311 200 M CB -0.950 31.274 32.600 -0.627 0.000 0.421 200 M HN 0.581 nan 8.290 nan 0.000 0.673 201 G N -0.500 107.945 108.800 -0.592 0.000 2.777 201 G HA2 0.186 4.154 3.960 0.014 0.000 0.211 201 G HA3 0.186 4.154 3.960 0.014 0.000 0.211 201 G C 0.167 174.858 174.900 -0.349 0.000 1.149 201 G CA 0.843 45.346 45.100 -0.995 0.000 0.785 201 G HN 0.582 nan 8.290 nan 0.000 0.536 202 T N 2.146 116.629 114.554 -0.118 0.000 2.739 202 T HA 0.564 4.922 4.350 0.014 0.000 0.298 202 T C 0.475 175.259 174.700 0.140 0.000 0.929 202 T CA -0.209 61.913 62.100 0.035 0.000 1.014 202 T CB 1.155 70.022 68.868 -0.001 0.000 0.914 202 T HN 0.316 nan 8.240 nan 0.000 0.509 203 A N 4.357 127.310 122.820 0.221 0.000 2.440 203 A HA 0.481 4.809 4.320 0.014 0.000 0.251 203 A C 1.770 179.366 177.584 0.020 0.000 1.089 203 A CA -0.450 51.647 52.037 0.100 0.000 0.779 203 A CB -0.062 19.016 19.000 0.131 0.000 1.022 203 A HN 1.006 nan 8.150 nan 0.000 0.492 204 V N 1.659 121.554 119.914 -0.032 0.000 2.355 204 V HA -0.466 3.662 4.120 0.014 0.000 0.240 204 V C 1.736 177.862 176.094 0.054 0.000 1.018 204 V CA 2.972 65.307 62.300 0.058 0.000 1.109 204 V CB -1.916 29.955 31.823 0.080 0.000 0.832 204 V HN 0.945 nan 8.190 nan 0.000 0.495 205 E N 0.336 120.552 120.200 0.026 0.000 2.233 205 E HA -0.267 4.092 4.350 0.014 0.000 0.210 205 E C 2.321 178.937 176.600 0.028 0.000 1.046 205 E CA 2.510 58.923 56.400 0.021 0.000 0.844 205 E CB -0.350 29.364 29.700 0.022 0.000 0.741 205 E HN 0.724 nan 8.360 nan 0.000 0.465 206 R N -1.184 119.340 120.500 0.041 0.000 2.276 206 R HA 0.198 4.547 4.340 0.014 0.000 0.196 206 R C 1.664 177.985 176.300 0.036 0.000 0.961 206 R CA 0.747 56.870 56.100 0.039 0.000 1.024 206 R CB 0.380 30.710 30.300 0.051 0.000 0.940 206 R HN 0.145 nan 8.270 nan 0.000 0.480 207 A N 0.871 123.718 122.820 0.046 0.000 1.988 207 A HA 0.421 4.749 4.320 0.014 0.000 0.201 207 A C 0.820 178.441 177.584 0.062 0.000 1.410 207 A CA 0.184 52.253 52.037 0.053 0.000 0.832 207 A CB 0.253 19.294 19.000 0.067 0.000 0.981 207 A HN 0.211 nan 8.150 nan 0.000 0.492 208 A N -0.276 122.589 122.820 0.074 0.000 2.310 208 A HA 0.626 4.955 4.320 0.014 0.000 0.299 208 A C 0.995 178.576 177.584 -0.004 0.000 1.147 208 A CA 0.208 52.272 52.037 0.045 0.000 0.818 208 A CB 0.649 19.661 19.000 0.021 0.000 1.096 208 A HN 1.145 nan 8.150 nan 0.000 0.495 209 A N 1.246 124.056 122.820 -0.018 0.000 2.208 209 A HA 0.407 4.736 4.320 0.014 0.000 0.209 209 A C 1.013 178.561 177.584 -0.059 0.000 1.161 209 A CA 1.175 53.194 52.037 -0.032 0.000 0.782 209 A CB -0.185 18.797 19.000 -0.030 0.000 0.816 209 A HN 1.457 nan 8.150 nan 0.000 0.477 210 S N -0.610 115.032 115.700 -0.097 0.000 2.680 210 S HA 0.308 4.786 4.470 0.014 0.000 0.262 210 S C 0.399 174.809 174.600 -0.317 0.000 1.138 210 S CA 0.204 58.311 58.200 -0.155 0.000 1.072 210 S CB 0.495 63.616 63.200 -0.133 0.000 1.097 210 S HN 0.445 nan 8.310 nan 0.000 0.468 211 T N -0.013 114.341 114.554 -0.335 0.000 3.219 211 T HA 0.197 4.555 4.350 0.014 0.000 0.249 211 T C 0.097 174.431 174.700 -0.611 0.000 1.099 211 T CA -0.072 61.659 62.100 -0.614 0.000 0.988 211 T CB -0.312 68.418 68.868 -0.231 0.000 0.999 211 T HN 0.466 nan 8.240 nan 0.000 0.550 212 D N 1.732 121.904 120.400 -0.379 0.000 2.801 212 D HA 0.156 4.804 4.640 0.014 0.000 0.232 212 D C 0.316 176.473 176.300 -0.237 0.000 1.128 212 D CA -0.215 53.668 54.000 -0.195 0.000 1.003 212 D CB -0.228 40.451 40.800 -0.202 0.000 1.110 212 D HN 0.427 nan 8.370 nan 0.000 0.477 213 Y N -0.099 120.240 120.300 0.065 0.000 2.241 213 Y HA -0.300 4.258 4.550 0.013 0.000 0.286 213 Y C 2.113 178.001 175.900 -0.021 0.000 1.166 213 Y CA 0.989 59.108 58.100 0.031 0.000 1.203 213 Y CB -0.875 37.614 38.460 0.049 0.000 0.977 213 Y HN 0.421 nan 8.280 nan 0.000 0.529 214 Y N -0.640 119.669 120.300 0.014 0.000 2.616 214 Y HA 0.106 4.665 4.550 0.015 0.000 0.296 214 Y C 1.303 177.057 175.900 -0.243 0.000 1.154 214 Y CA 0.006 58.066 58.100 -0.066 0.000 1.325 214 Y CB -0.725 37.717 38.460 -0.031 0.000 1.007 214 Y HN -0.032 nan 8.280 nan 0.000 0.542 215 K N -0.379 119.556 120.400 -0.775 0.000 2.355 215 K HA 0.145 4.473 4.320 0.014 0.000 0.198 215 K C 1.750 177.978 176.600 -0.621 0.000 1.039 215 K CA -0.256 55.430 56.287 -1.001 0.000 1.075 215 K CB 0.262 32.219 32.500 -0.905 0.000 0.870 215 K HN 0.014 nan 8.250 nan 0.000 0.540 216 R N 0.744 121.029 120.500 -0.358 0.000 2.081 216 R HA -0.053 4.295 4.340 0.014 0.000 0.235 216 R C 2.122 178.247 176.300 -0.291 0.000 1.131 216 R CA 1.523 57.528 56.100 -0.158 0.000 0.960 216 R CB -0.890 29.438 30.300 0.047 0.000 0.856 216 R HN 0.325 nan 8.270 nan 0.000 0.436 217 G N 0.431 108.829 108.800 -0.671 0.000 2.476 217 G HA2 -0.368 3.601 3.960 0.014 0.000 0.218 217 G HA3 -0.368 3.601 3.960 0.014 0.000 0.218 217 G C 0.663 174.994 174.900 -0.949 0.000 1.164 217 G CA 1.885 46.207 45.100 -1.297 0.000 0.768 217 G HN 0.523 nan 8.290 nan 0.000 0.560 218 D N -1.014 119.014 120.400 -0.620 0.000 3.955 218 D HA -0.285 4.363 4.640 0.014 0.000 0.201 218 D C 1.475 177.721 176.300 -0.090 0.000 1.010 218 D CA 2.244 56.062 54.000 -0.304 0.000 2.311 218 D CB -1.856 38.810 40.800 -0.223 0.000 1.173 218 D HN 0.662 nan 8.370 nan 0.000 0.455 219 F N 0.815 120.767 119.950 0.004 0.000 2.558 219 F HA 0.439 4.979 4.527 0.021 0.000 0.298 219 F C 1.117 176.939 175.800 0.036 0.000 1.119 219 F CA -0.198 57.821 58.000 0.032 0.000 1.451 219 F CB -0.387 38.623 39.000 0.017 0.000 1.091 219 F HN 0.052 nan 8.300 nan 0.000 0.563 220 I N 3.868 124.337 120.570 -0.168 0.000 2.325 220 I HA 0.246 4.424 4.170 0.014 0.000 0.291 220 I C -1.956 174.170 176.117 0.015 0.000 1.019 220 I CA -2.376 58.899 61.300 -0.043 0.000 1.302 220 I CB 0.774 38.656 38.000 -0.195 0.000 1.401 220 I HN -0.215 nan 8.210 nan 0.000 0.485 221 P HA 0.097 nan 4.420 nan 0.000 0.269 221 P C -0.207 177.146 177.300 0.087 0.000 1.211 221 P CA -0.052 63.132 63.100 0.140 0.000 0.781 221 P CB 0.592 32.317 31.700 0.042 0.000 0.877 222 G N 0.503 109.410 108.800 0.178 0.000 2.690 222 G HA2 0.671 4.640 3.960 0.014 0.000 0.293 222 G HA3 0.671 4.640 3.960 0.014 0.000 0.293 222 G C -1.546 173.519 174.900 0.274 0.000 1.399 222 G CA -0.852 44.344 45.100 0.160 0.000 0.890 222 G HN 0.594 nan 8.290 nan 0.000 0.485 223 L N -1.472 119.872 121.223 0.203 0.000 2.434 223 L HA 0.925 5.274 4.340 0.014 0.000 0.260 223 L C -0.562 176.267 176.870 -0.068 0.000 0.983 223 L CA -1.255 53.629 54.840 0.074 0.000 0.820 223 L CB 2.470 44.533 42.059 0.007 0.000 1.361 223 L HN 0.595 nan 8.230 nan 0.000 0.410 224 R N 1.961 122.240 120.500 -0.368 0.000 2.393 224 R HA 0.876 5.225 4.340 0.014 0.000 0.310 224 R C -1.739 174.412 176.300 -0.248 0.000 0.968 224 R CA -0.525 55.325 56.100 -0.416 0.000 0.867 224 R CB 1.995 31.785 30.300 -0.850 0.000 1.124 224 R HN 0.680 nan 8.270 nan 0.000 0.450 225 V N 3.082 122.906 119.914 -0.151 0.000 2.789 225 V HA 0.168 4.296 4.120 0.014 0.000 0.311 225 V C -0.846 175.201 176.094 -0.079 0.000 1.073 225 V CA -0.952 61.286 62.300 -0.103 0.000 0.921 225 V CB 1.965 33.745 31.823 -0.071 0.000 1.009 225 V HN 0.811 nan 8.190 nan 0.000 0.426 226 D N 2.958 123.317 120.400 -0.068 0.000 2.342 226 D HA 0.171 4.819 4.640 0.014 0.000 0.260 226 D C 1.038 177.310 176.300 -0.046 0.000 1.278 226 D CA 0.353 54.322 54.000 -0.052 0.000 0.910 226 D CB 1.401 42.173 40.800 -0.046 0.000 1.079 226 D HN 0.726 nan 8.370 nan 0.000 0.496 227 G N 3.507 112.284 108.800 -0.039 0.000 3.314 227 G HA2 0.009 3.978 3.960 0.014 0.000 0.238 227 G HA3 0.009 3.978 3.960 0.014 0.000 0.238 227 G C 0.964 175.841 174.900 -0.040 0.000 1.184 227 G CA -0.106 44.971 45.100 -0.039 0.000 0.806 227 G HN 0.483 nan 8.290 nan 0.000 0.536 228 M N -0.274 119.305 119.600 -0.035 0.000 2.279 228 M HA 0.205 4.694 4.480 0.014 0.000 0.299 228 M C -0.285 175.992 176.300 -0.039 0.000 0.970 228 M CA 0.031 55.312 55.300 -0.032 0.000 1.065 228 M CB 0.573 33.166 32.600 -0.011 0.000 1.669 228 M HN -0.006 nan 8.290 nan 0.000 0.582 229 D N 2.584 122.957 120.400 -0.045 0.000 2.468 229 D HA 0.192 4.840 4.640 0.014 0.000 0.218 229 D C 1.156 177.414 176.300 -0.070 0.000 1.155 229 D CA -0.059 53.910 54.000 -0.052 0.000 0.924 229 D CB 0.593 41.366 40.800 -0.044 0.000 1.029 229 D HN 0.225 nan 8.370 nan 0.000 0.515 230 I N 3.337 123.856 120.570 -0.086 0.000 2.290 230 I HA -0.326 3.852 4.170 0.014 0.000 0.253 230 I C 1.783 177.828 176.117 -0.120 0.000 1.112 230 I CA 1.059 62.286 61.300 -0.123 0.000 1.377 230 I CB 0.312 38.221 38.000 -0.151 0.000 1.060 230 I HN 0.479 nan 8.210 nan 0.000 0.428 231 L N -0.466 120.705 121.223 -0.088 0.000 2.056 231 L HA -0.269 4.080 4.340 0.014 0.000 0.207 231 L C 2.764 179.617 176.870 -0.028 0.000 1.078 231 L CA 1.463 56.271 54.840 -0.053 0.000 0.749 231 L CB -0.506 41.518 42.059 -0.057 0.000 0.901 231 L HN 0.447 nan 8.230 nan 0.000 0.433 232 C N -0.680 118.600 119.300 -0.033 0.000 2.359 232 C HA -0.214 4.255 4.460 0.014 0.000 0.279 232 C C 2.748 177.718 174.990 -0.033 0.000 1.191 232 C CA 1.036 60.034 59.018 -0.033 0.000 1.764 232 C CB -0.801 26.913 27.740 -0.044 0.000 2.026 232 C HN 0.386 nan 8.230 nan 0.000 0.442 233 V N 1.013 120.899 119.914 -0.046 0.000 2.252 233 V HA -0.343 3.785 4.120 0.014 0.000 0.255 233 V C 2.605 178.679 176.094 -0.032 0.000 1.071 233 V CA 2.588 64.864 62.300 -0.041 0.000 1.050 233 V CB -0.873 30.913 31.823 -0.062 0.000 0.654 233 V HN 0.524 nan 8.190 nan 0.000 0.448 234 R N -0.375 120.090 120.500 -0.058 0.000 2.066 234 R HA -0.209 4.139 4.340 0.014 0.000 0.232 234 R C 2.408 178.719 176.300 0.019 0.000 1.131 234 R CA 1.914 57.990 56.100 -0.040 0.000 0.955 234 R CB -0.242 30.007 30.300 -0.084 0.000 0.851 234 R HN 0.522 nan 8.270 nan 0.000 0.432 235 E N 0.345 120.559 120.200 0.024 0.000 2.085 235 E HA -0.134 4.225 4.350 0.014 0.000 0.194 235 E C 1.621 178.261 176.600 0.066 0.000 0.994 235 E CA 1.695 58.123 56.400 0.048 0.000 0.801 235 E CB -0.187 29.531 29.700 0.031 0.000 0.743 235 E HN 0.441 nan 8.360 nan 0.000 0.453 236 A N -0.539 122.303 122.820 0.036 0.000 1.855 236 A HA -0.160 4.168 4.320 0.014 0.000 0.215 236 A C 2.441 180.120 177.584 0.159 0.000 1.191 236 A CA 2.119 54.195 52.037 0.065 0.000 0.613 236 A CB -1.140 17.865 19.000 0.008 0.000 0.829 236 A HN 0.346 nan 8.150 nan 0.000 0.442 237 T N -0.409 114.203 114.554 0.096 0.000 2.624 237 T HA -0.251 4.108 4.350 0.014 0.000 0.268 237 T C 2.089 176.858 174.700 0.116 0.000 1.041 237 T CA 2.083 64.237 62.100 0.091 0.000 1.159 237 T CB -0.272 68.627 68.868 0.051 0.000 0.863 237 T HN 0.514 nan 8.240 nan 0.000 0.434 238 R N 0.050 120.622 120.500 0.120 0.000 2.096 238 R HA -0.036 4.313 4.340 0.014 0.000 0.235 238 R C 2.100 178.500 176.300 0.166 0.000 1.127 238 R CA 1.370 57.542 56.100 0.120 0.000 0.968 238 R CB -0.598 29.771 30.300 0.114 0.000 0.861 238 R HN 0.515 nan 8.270 nan 0.000 0.440 239 F N 0.162 120.139 119.950 0.045 0.000 2.113 239 F HA -0.044 4.491 4.527 0.015 0.000 0.297 239 F C 1.962 177.813 175.800 0.085 0.000 1.103 239 F CA 1.550 59.586 58.000 0.060 0.000 1.248 239 F CB -0.479 38.547 39.000 0.044 0.000 0.999 239 F HN 0.070 nan 8.300 nan 0.000 0.475 240 A N 0.533 123.429 122.820 0.127 0.000 1.969 240 A HA 0.032 4.361 4.320 0.014 0.000 0.218 240 A C 2.357 179.946 177.584 0.009 0.000 1.169 240 A CA 1.429 53.459 52.037 -0.013 0.000 0.635 240 A CB -1.476 17.582 19.000 0.098 0.000 0.810 240 A HN 0.549 nan 8.150 nan 0.000 0.445 241 A N 0.121 122.961 122.820 0.034 0.000 1.873 241 A HA 0.169 4.497 4.320 0.014 0.000 0.215 241 A C 2.530 180.119 177.584 0.009 0.000 1.186 241 A CA 2.051 54.106 52.037 0.030 0.000 0.616 241 A CB -1.153 17.869 19.000 0.036 0.000 0.823 241 A HN 1.067 nan 8.150 nan 0.000 0.442 242 A N -1.149 121.661 122.820 -0.017 0.000 1.884 242 A HA -0.236 4.093 4.320 0.014 0.000 0.219 242 A C 2.108 179.646 177.584 -0.076 0.000 1.197 242 A CA 1.993 54.004 52.037 -0.045 0.000 0.637 242 A CB -1.112 17.860 19.000 -0.047 0.000 0.827 242 A HN 0.768 nan 8.150 nan 0.000 0.450 243 Y N -0.012 120.121 120.300 -0.277 0.000 2.030 243 Y HA -0.384 4.174 4.550 0.013 0.000 0.272 243 Y C 2.760 178.587 175.900 -0.122 0.000 1.185 243 Y CA 2.075 60.025 58.100 -0.250 0.000 1.120 243 Y CB -0.866 37.371 38.460 -0.372 0.000 0.955 243 Y HN 0.396 nan 8.280 nan 0.000 0.495 244 C N -0.011 119.361 119.300 0.120 0.000 2.457 244 C HA -0.085 4.384 4.460 0.014 0.000 0.278 244 C C 2.735 177.718 174.990 -0.012 0.000 1.309 244 C CA 0.939 60.010 59.018 0.087 0.000 1.735 244 C CB -1.169 26.633 27.740 0.102 0.000 1.992 244 C HN 0.517 nan 8.230 nan 0.000 0.493 245 R N 1.281 121.772 120.500 -0.015 0.000 2.127 245 R HA -0.122 4.226 4.340 0.014 0.000 0.238 245 R C 1.903 178.169 176.300 -0.057 0.000 1.134 245 R CA 1.735 57.820 56.100 -0.026 0.000 0.975 245 R CB -0.275 30.016 30.300 -0.015 0.000 0.865 245 R HN 0.663 nan 8.270 nan 0.000 0.447 246 S N -0.803 114.832 115.700 -0.109 0.000 2.840 246 S HA 0.110 4.588 4.470 0.014 0.000 0.235 246 S C 1.206 175.725 174.600 -0.137 0.000 0.968 246 S CA 0.302 58.427 58.200 -0.125 0.000 1.026 246 S CB 0.349 63.455 63.200 -0.157 0.000 0.788 246 S HN 0.507 nan 8.310 nan 0.000 0.487 247 G N 2.135 110.872 108.800 -0.106 0.000 2.205 247 G HA2 -0.376 3.593 3.960 0.014 0.000 0.269 247 G HA3 -0.376 3.593 3.960 0.014 0.000 0.269 247 G C 0.859 175.689 174.900 -0.117 0.000 0.977 247 G CA 0.765 45.816 45.100 -0.082 0.000 0.652 247 G HN 0.592 nan 8.290 nan 0.000 0.539 248 K N 0.875 121.123 120.400 -0.253 0.000 2.585 248 K HA 0.262 4.590 4.320 0.014 0.000 0.194 248 K C 1.808 178.317 176.600 -0.150 0.000 1.037 248 K CA 0.759 56.848 56.287 -0.330 0.000 0.964 248 K CB -0.251 31.759 32.500 -0.816 0.000 0.787 248 K HN 1.468 nan 8.250 nan 0.000 0.488 249 G N 1.584 110.365 108.800 -0.032 0.000 2.508 249 G HA2 -0.207 3.761 3.960 0.014 0.000 0.220 249 G HA3 -0.207 3.761 3.960 0.014 0.000 0.220 249 G C -2.988 172.052 174.900 0.232 0.000 1.287 249 G CA -0.651 44.521 45.100 0.119 0.000 0.916 249 G HN 0.044 nan 8.290 nan 0.000 0.574 250 P HA 0.736 nan 4.420 nan 0.000 0.285 250 P C -0.593 176.842 177.300 0.225 0.000 1.269 250 P CA -0.510 62.720 63.100 0.216 0.000 0.844 250 P CB 2.215 34.071 31.700 0.260 0.000 1.094 251 I N 0.912 121.545 120.570 0.105 0.000 3.145 251 I HA 0.499 4.678 4.170 0.014 0.000 0.313 251 I C -1.487 174.694 176.117 0.106 0.000 1.122 251 I CA -1.666 59.628 61.300 -0.011 0.000 0.987 251 I CB 2.420 40.271 38.000 -0.248 0.000 1.236 251 I HN 0.196 nan 8.210 nan 0.000 0.453 252 L N 5.255 126.520 121.223 0.070 0.000 2.385 252 L HA 0.599 4.948 4.340 0.014 0.000 0.273 252 L C -1.223 175.708 176.870 0.103 0.000 0.990 252 L CA -0.492 54.428 54.840 0.133 0.000 0.821 252 L CB 1.683 43.766 42.059 0.041 0.000 1.279 252 L HN 0.639 nan 8.230 nan 0.000 0.412 253 M N 4.644 124.303 119.600 0.099 0.000 2.142 253 M HA 0.335 4.823 4.480 0.014 0.000 0.299 253 M C -0.950 175.363 176.300 0.021 0.000 0.960 253 M CA -0.388 54.948 55.300 0.059 0.000 0.920 253 M CB 1.641 34.268 32.600 0.044 0.000 1.541 253 M HN 0.517 nan 8.290 nan 0.000 0.429 254 E N 4.371 124.588 120.200 0.029 0.000 2.174 254 E HA 0.363 4.721 4.350 0.014 0.000 0.282 254 E C -1.696 174.877 176.600 -0.044 0.000 0.992 254 E CA -0.677 55.724 56.400 0.001 0.000 0.803 254 E CB 0.964 30.729 29.700 0.109 0.000 1.090 254 E HN 0.536 nan 8.360 nan 0.000 0.396 255 L N 4.577 125.759 121.223 -0.070 0.000 2.265 255 L HA 0.261 4.609 4.340 0.014 0.000 0.289 255 L C -0.243 176.597 176.870 -0.051 0.000 1.033 255 L CA -0.061 54.743 54.840 -0.060 0.000 0.814 255 L CB 1.449 43.474 42.059 -0.057 0.000 1.203 255 L HN 0.613 nan 8.230 nan 0.000 0.423 256 Q N 2.153 121.933 119.800 -0.033 0.000 2.322 256 Q HA 0.551 4.899 4.340 0.014 0.000 0.256 256 Q C -0.114 175.891 176.000 0.008 0.000 0.960 256 Q CA -0.051 55.748 55.803 -0.006 0.000 0.934 256 Q CB 1.716 30.452 28.738 -0.003 0.000 1.200 256 Q HN 0.691 nan 8.270 nan 0.000 0.435 257 T N 1.540 116.117 114.554 0.039 0.000 2.598 257 T HA 0.582 4.940 4.350 0.014 0.000 0.289 257 T C -2.165 172.651 174.700 0.192 0.000 1.056 257 T CA -0.387 61.748 62.100 0.058 0.000 1.088 257 T CB 0.955 69.819 68.868 -0.007 0.000 1.519 257 T HN 0.530 nan 8.240 nan 0.000 0.488 258 Y N 0.546 120.812 120.300 -0.057 0.000 2.521 258 Y HA 0.506 5.065 4.550 0.014 0.000 0.328 258 Y C -0.998 174.826 175.900 -0.127 0.000 1.151 258 Y CA -1.074 57.014 58.100 -0.020 0.000 1.054 258 Y CB 1.329 39.813 38.460 0.040 0.000 1.338 258 Y HN 0.747 nan 8.280 nan 0.000 0.453 259 R N 3.729 124.031 120.500 -0.330 0.000 2.295 259 R HA 0.355 4.703 4.340 0.014 0.000 0.324 259 R C -0.831 175.414 176.300 -0.092 0.000 0.968 259 R CA -0.559 55.408 56.100 -0.221 0.000 0.837 259 R CB 0.769 31.008 30.300 -0.102 0.000 1.133 259 R HN 0.605 nan 8.270 nan 0.000 0.450 260 Y N 1.304 121.651 120.300 0.077 0.000 2.163 260 Y HA -0.054 4.505 4.550 0.014 0.000 0.288 260 Y C 0.670 176.635 175.900 0.108 0.000 1.136 260 Y CA 0.634 58.821 58.100 0.145 0.000 1.147 260 Y CB -0.774 37.807 38.460 0.202 0.000 0.987 260 Y HN 0.618 nan 8.280 nan 0.000 0.509 261 H N -0.452 118.687 119.070 0.115 0.000 2.771 261 H HA 0.292 4.857 4.556 0.014 0.000 0.364 261 H C 1.151 176.483 175.328 0.005 0.000 1.133 261 H CA 0.062 56.130 56.048 0.034 0.000 1.423 261 H CB 0.075 29.841 29.762 0.006 0.000 1.425 261 H HN 0.288 nan 8.280 nan 0.000 0.606 262 G N 0.182 109.031 108.800 0.082 0.000 2.268 262 G HA2 -0.226 3.743 3.960 0.014 0.000 0.330 262 G HA3 -0.226 3.743 3.960 0.014 0.000 0.330 262 G C 1.010 176.020 174.900 0.184 0.000 1.413 262 G CA 0.746 45.928 45.100 0.137 0.000 1.094 262 G HN 0.886 nan 8.290 nan 0.000 0.581 263 H N -0.865 118.285 119.070 0.133 0.000 2.372 263 H HA 0.195 4.759 4.556 0.014 0.000 0.301 263 H C 1.020 176.411 175.328 0.104 0.000 1.065 263 H CA 1.544 57.656 56.048 0.108 0.000 1.364 263 H CB 0.017 29.805 29.762 0.043 0.000 1.406 263 H HN 0.607 nan 8.280 nan 0.000 0.521 264 S N -1.499 114.062 115.700 -0.232 0.000 2.556 264 S HA 0.170 4.648 4.470 0.014 0.000 0.280 264 S C 0.704 175.157 174.600 -0.245 0.000 1.141 264 S CA -0.413 57.541 58.200 -0.410 0.000 0.883 264 S CB 0.628 63.438 63.200 -0.651 0.000 1.103 264 S HN 0.099 nan 8.310 nan 0.000 0.453 265 M N 2.861 122.243 119.600 -0.364 0.000 2.221 265 M HA -0.188 4.300 4.480 0.014 0.000 0.247 265 M C 2.333 178.515 176.300 -0.196 0.000 1.077 265 M CA 2.833 57.891 55.300 -0.404 0.000 1.064 265 M CB -2.437 29.479 32.600 -1.139 0.000 1.325 265 M HN 1.089 nan 8.290 nan 0.000 0.405 266 S N -1.375 114.247 115.700 -0.130 0.000 2.522 266 S HA -0.051 4.428 4.470 0.014 0.000 0.227 266 S C 0.601 175.218 174.600 0.027 0.000 0.986 266 S CA 0.406 58.603 58.200 -0.005 0.000 0.929 266 S CB -0.278 62.941 63.200 0.032 0.000 0.769 266 S HN 0.439 nan 8.310 nan 0.000 0.529 267 D N 2.372 122.793 120.400 0.035 0.000 2.347 267 D HA 0.387 5.035 4.640 0.014 0.000 0.235 267 D C -1.724 174.622 176.300 0.076 0.000 1.149 267 D CA -2.501 51.551 54.000 0.086 0.000 0.850 267 D CB 1.612 42.502 40.800 0.150 0.000 1.061 267 D HN -0.017 nan 8.370 nan 0.000 0.487 268 P HA 0.018 nan 4.420 nan 0.000 0.217 268 P C 0.778 178.092 177.300 0.023 0.000 1.148 268 P CA 1.463 64.581 63.100 0.030 0.000 0.828 268 P CB 0.156 31.872 31.700 0.026 0.000 0.783 269 G N -1.915 106.957 108.800 0.120 0.000 2.136 269 G HA2 -0.221 3.747 3.960 0.014 0.000 0.242 269 G HA3 -0.221 3.747 3.960 0.014 0.000 0.242 269 G C 0.495 175.182 174.900 -0.356 0.000 0.989 269 G CA 0.022 45.153 45.100 0.052 0.000 0.682 269 G HN 0.506 nan 8.290 nan 0.000 0.522 270 V N -0.981 118.830 119.914 -0.172 0.000 3.199 270 V HA 0.729 4.858 4.120 0.014 0.000 0.331 270 V C 1.223 177.258 176.094 -0.098 0.000 1.446 270 V CA 1.133 63.317 62.300 -0.193 0.000 1.120 270 V CB 0.471 32.227 31.823 -0.111 0.000 1.051 270 V HN 1.250 nan 8.190 nan 0.000 0.495 271 A N -0.278 122.539 122.820 -0.004 0.000 2.571 271 A HA 0.403 4.731 4.320 0.014 0.000 0.274 271 A C 0.756 178.439 177.584 0.164 0.000 1.196 271 A CA 0.578 52.663 52.037 0.080 0.000 0.957 271 A CB 0.066 19.135 19.000 0.115 0.000 1.150 271 A HN 0.884 nan 8.150 nan 0.000 0.539 272 Y N -1.318 118.960 120.300 -0.036 0.000 2.610 272 Y HA 0.579 5.137 4.550 0.014 0.000 0.254 272 Y C -0.011 175.882 175.900 -0.012 0.000 1.110 272 Y CA -0.704 57.386 58.100 -0.016 0.000 1.238 272 Y CB -0.122 38.321 38.460 -0.028 0.000 1.322 272 Y HN 0.268 nan 8.280 nan 0.000 0.547 273 R N -1.117 119.182 120.500 -0.335 0.000 2.728 273 R HA 0.559 4.908 4.340 0.014 0.000 0.274 273 R C -1.169 175.034 176.300 -0.162 0.000 1.032 273 R CA -0.470 55.522 56.100 -0.179 0.000 0.866 273 R CB 0.348 30.531 30.300 -0.195 0.000 1.263 273 R HN 0.077 nan 8.270 nan 0.000 0.475 274 T N -1.331 113.188 114.554 -0.058 0.000 2.922 274 T HA 0.350 4.708 4.350 0.014 0.000 0.285 274 T C 0.781 175.455 174.700 -0.043 0.000 1.005 274 T CA -1.042 61.031 62.100 -0.046 0.000 1.061 274 T CB 1.656 70.516 68.868 -0.012 0.000 1.007 274 T HN 0.639 nan 8.240 nan 0.000 0.502 275 R N 0.673 121.144 120.500 -0.048 0.000 2.120 275 R HA -0.108 4.241 4.340 0.014 0.000 0.234 275 R C 2.171 178.455 176.300 -0.027 0.000 1.123 275 R CA 1.736 57.810 56.100 -0.043 0.000 0.975 275 R CB -0.298 29.973 30.300 -0.048 0.000 0.866 275 R HN 0.827 nan 8.270 nan 0.000 0.446 276 E N 0.928 121.115 120.200 -0.021 0.000 2.106 276 E HA -0.201 4.157 4.350 0.014 0.000 0.192 276 E C 1.634 178.228 176.600 -0.010 0.000 0.984 276 E CA 1.074 57.463 56.400 -0.018 0.000 0.806 276 E CB -0.414 29.276 29.700 -0.017 0.000 0.750 276 E HN 0.369 nan 8.360 nan 0.000 0.458 277 E N 0.958 121.164 120.200 0.011 0.000 2.086 277 E HA -0.246 4.112 4.350 0.014 0.000 0.200 277 E C 2.016 178.634 176.600 0.029 0.000 1.012 277 E CA 1.884 58.304 56.400 0.033 0.000 0.812 277 E CB -0.178 29.576 29.700 0.091 0.000 0.743 277 E HN 0.397 nan 8.360 nan 0.000 0.453 278 I N 0.471 121.094 120.570 0.087 0.000 2.142 278 I HA -0.273 3.906 4.170 0.014 0.000 0.240 278 I C 2.816 178.928 176.117 -0.009 0.000 1.078 278 I CA 1.095 62.481 61.300 0.142 0.000 1.343 278 I CB -0.561 37.515 38.000 0.127 0.000 1.046 278 I HN 0.209 nan 8.210 nan 0.000 0.405 279 Q N 1.372 121.146 119.800 -0.043 0.000 2.061 279 Q HA -0.257 4.091 4.340 0.014 0.000 0.204 279 Q C 2.015 177.970 176.000 -0.075 0.000 0.984 279 Q CA 1.823 57.580 55.803 -0.077 0.000 0.846 279 Q CB -0.403 28.299 28.738 -0.059 0.000 0.902 279 Q HN 0.424 nan 8.270 nan 0.000 0.421 280 E N -0.981 119.184 120.200 -0.059 0.000 2.118 280 E HA -0.146 4.213 4.350 0.014 0.000 0.195 280 E C 1.805 178.358 176.600 -0.079 0.000 0.992 280 E CA 1.433 57.797 56.400 -0.060 0.000 0.804 280 E CB 0.123 29.793 29.700 -0.051 0.000 0.741 280 E HN 0.235 nan 8.360 nan 0.000 0.458 281 V N 0.977 120.821 119.914 -0.117 0.000 2.667 281 V HA -0.170 3.958 4.120 0.014 0.000 0.252 281 V C 2.430 178.506 176.094 -0.031 0.000 1.065 281 V CA 1.519 63.739 62.300 -0.134 0.000 1.083 281 V CB -0.478 31.157 31.823 -0.313 0.000 0.692 281 V HN 0.211 nan 8.190 nan 0.000 0.468 282 R N 0.204 120.664 120.500 -0.066 0.000 2.299 282 R HA -0.042 4.306 4.340 0.014 0.000 0.197 282 R C 1.896 178.163 176.300 -0.055 0.000 0.971 282 R CA 1.208 57.247 56.100 -0.101 0.000 1.030 282 R CB 0.146 30.211 30.300 -0.392 0.000 0.932 282 R HN 0.656 nan 8.270 nan 0.000 0.477 283 S N -0.350 115.322 115.700 -0.047 0.000 2.499 283 S HA 0.131 4.609 4.470 0.014 0.000 0.225 283 S C 1.400 175.991 174.600 -0.014 0.000 1.050 283 S CA -0.238 57.944 58.200 -0.030 0.000 0.928 283 S CB 0.323 63.501 63.200 -0.037 0.000 0.803 283 S HN 0.247 nan 8.310 nan 0.000 0.506 284 K N 1.745 122.134 120.400 -0.018 0.000 2.242 284 K HA 0.235 4.564 4.320 0.014 0.000 0.200 284 K C 0.626 177.224 176.600 -0.003 0.000 1.050 284 K CA 0.987 57.266 56.287 -0.014 0.000 0.981 284 K CB 0.136 32.620 32.500 -0.025 0.000 0.795 284 K HN 0.363 nan 8.250 nan 0.000 0.477 285 S N 0.638 116.342 115.700 0.007 0.000 2.900 285 S HA 0.030 4.509 4.470 0.014 0.000 0.253 285 S C -0.421 174.217 174.600 0.063 0.000 1.029 285 S CA -0.622 57.590 58.200 0.021 0.000 1.096 285 S CB 0.207 63.407 63.200 -0.000 0.000 1.067 285 S HN 0.197 nan 8.310 nan 0.000 0.610 286 D N 3.771 124.233 120.400 0.103 0.000 2.586 286 D HA 0.051 4.699 4.640 0.014 0.000 0.234 286 D C -1.476 174.869 176.300 0.076 0.000 1.132 286 D CA -0.940 53.153 54.000 0.155 0.000 0.860 286 D CB 0.880 41.770 40.800 0.150 0.000 1.159 286 D HN -0.003 nan 8.370 nan 0.000 0.490 287 P HA -0.111 nan 4.420 nan 0.000 0.223 287 P C 0.888 178.184 177.300 -0.007 0.000 1.144 287 P CA 0.994 64.091 63.100 -0.006 0.000 0.783 287 P CB 0.151 31.821 31.700 -0.049 0.000 0.771 288 I N -1.741 118.835 120.570 0.010 0.000 3.172 288 I HA 0.035 4.214 4.170 0.014 0.000 0.278 288 I C 2.401 178.570 176.117 0.086 0.000 1.174 288 I CA 0.793 62.095 61.300 0.003 0.000 1.445 288 I CB -0.559 37.403 38.000 -0.063 0.000 1.175 288 I HN -0.023 nan 8.210 nan 0.000 0.447 289 M N 0.665 120.306 119.600 0.069 0.000 2.200 289 M HA -0.099 4.389 4.480 0.014 0.000 0.265 289 M C 1.986 178.320 176.300 0.056 0.000 1.066 289 M CA 1.707 57.051 55.300 0.072 0.000 1.127 289 M CB -0.234 32.397 32.600 0.051 0.000 1.379 289 M HN 0.104 nan 8.290 nan 0.000 0.420 290 L N 0.925 122.171 121.223 0.038 0.000 2.275 290 L HA -0.011 4.337 4.340 0.014 0.000 0.215 290 L C 2.101 178.969 176.870 -0.003 0.000 1.119 290 L CA 1.280 56.129 54.840 0.015 0.000 0.790 290 L CB -0.691 41.370 42.059 0.003 0.000 0.919 290 L HN 0.527 nan 8.230 nan 0.000 0.443 291 L N -1.489 119.744 121.223 0.018 0.000 2.357 291 L HA 0.010 4.359 4.340 0.014 0.000 0.211 291 L C 2.382 179.263 176.870 0.020 0.000 1.075 291 L CA 0.991 55.826 54.840 -0.008 0.000 0.830 291 L CB -0.478 41.609 42.059 0.046 0.000 0.996 291 L HN 0.166 nan 8.230 nan 0.000 0.467 292 K N -0.269 120.183 120.400 0.087 0.000 2.057 292 K HA -0.201 4.127 4.320 0.014 0.000 0.207 292 K C 1.475 178.085 176.600 0.017 0.000 1.049 292 K CA 1.984 58.298 56.287 0.045 0.000 0.931 292 K CB -0.195 32.366 32.500 0.101 0.000 0.714 292 K HN 0.323 nan 8.250 nan 0.000 0.440 293 D N 0.654 121.073 120.400 0.032 0.000 2.104 293 D HA -0.158 4.490 4.640 0.014 0.000 0.194 293 D C 2.055 178.389 176.300 0.057 0.000 0.994 293 D CA 1.171 55.194 54.000 0.039 0.000 0.830 293 D CB -0.213 40.611 40.800 0.039 0.000 0.959 293 D HN 0.261 nan 8.370 nan 0.000 0.452 294 R N -0.293 120.224 120.500 0.029 0.000 2.105 294 R HA -0.046 4.303 4.340 0.014 0.000 0.239 294 R C 2.422 178.813 176.300 0.152 0.000 1.135 294 R CA 1.086 57.218 56.100 0.054 0.000 0.967 294 R CB -0.077 30.051 30.300 -0.288 0.000 0.861 294 R HN 0.249 nan 8.270 nan 0.000 0.442 295 M N -0.580 119.051 119.600 0.051 0.000 2.216 295 M HA -0.094 4.394 4.480 0.014 0.000 0.264 295 M C 2.267 178.614 176.300 0.079 0.000 1.080 295 M CA 1.087 56.428 55.300 0.069 0.000 1.153 295 M CB -0.038 32.539 32.600 -0.038 0.000 1.356 295 M HN 0.002 nan 8.290 nan 0.000 0.432 296 V N 1.473 121.415 119.914 0.046 0.000 2.287 296 V HA -0.277 3.851 4.120 0.014 0.000 0.248 296 V C 1.958 178.109 176.094 0.096 0.000 1.053 296 V CA 1.783 64.118 62.300 0.058 0.000 1.027 296 V CB -0.961 30.879 31.823 0.029 0.000 0.646 296 V HN 0.470 nan 8.190 nan 0.000 0.447 297 N N 0.676 119.438 118.700 0.103 0.000 2.244 297 N HA -0.092 4.656 4.740 0.014 0.000 0.183 297 N C 1.751 177.326 175.510 0.109 0.000 1.016 297 N CA 1.640 54.751 53.050 0.103 0.000 0.866 297 N CB -0.265 38.286 38.487 0.106 0.000 0.980 297 N HN 0.644 nan 8.380 nan 0.000 0.430 298 S N -0.358 115.430 115.700 0.145 0.000 2.583 298 S HA 0.144 4.623 4.470 0.014 0.000 0.239 298 S C 0.458 175.132 174.600 0.123 0.000 0.966 298 S CA -0.368 57.895 58.200 0.104 0.000 0.973 298 S CB -0.348 62.903 63.200 0.086 0.000 0.794 298 S HN 0.224 nan 8.310 nan 0.000 0.463 299 N N -0.125 118.671 118.700 0.160 0.000 2.693 299 N HA -0.148 4.601 4.740 0.014 0.000 0.249 299 N C 0.197 175.870 175.510 0.272 0.000 1.119 299 N CA 0.662 53.860 53.050 0.247 0.000 0.717 299 N CB -1.750 36.859 38.487 0.203 0.000 1.071 299 N HN 0.433 nan 8.380 nan 0.000 0.555 300 L N -1.176 120.142 121.223 0.157 0.000 2.478 300 L HA 0.485 4.833 4.340 0.014 0.000 0.223 300 L C 1.169 177.944 176.870 -0.158 0.000 1.140 300 L CA 1.441 56.316 54.840 0.059 0.000 0.842 300 L CB -0.982 41.125 42.059 0.080 0.000 0.953 300 L HN 0.486 nan 8.230 nan 0.000 0.452 301 A N -2.396 120.348 122.820 -0.128 0.000 2.517 301 A HA 0.488 4.816 4.320 0.014 0.000 0.296 301 A C -0.389 177.171 177.584 -0.040 0.000 0.983 301 A CA -0.173 51.589 52.037 -0.459 0.000 0.634 301 A CB -0.059 18.623 19.000 -0.531 0.000 1.341 301 A HN 0.013 nan 8.150 nan 0.000 0.438 302 S N -0.066 115.646 115.700 0.019 0.000 2.646 302 S HA 0.506 4.985 4.470 0.014 0.000 0.276 302 S C 1.188 175.762 174.600 -0.042 0.000 1.222 302 S CA 0.103 58.340 58.200 0.062 0.000 1.014 302 S CB 1.355 64.614 63.200 0.098 0.000 0.991 302 S HN 2.233 nan 8.310 nan 0.000 0.533 303 V N 1.810 121.704 119.914 -0.033 0.000 2.343 303 V HA -0.172 3.957 4.120 0.014 0.000 0.247 303 V C 2.483 178.551 176.094 -0.044 0.000 1.051 303 V CA 2.573 64.846 62.300 -0.046 0.000 1.036 303 V CB -1.249 30.561 31.823 -0.022 0.000 0.654 303 V HN 1.096 nan 8.190 nan 0.000 0.451 304 E N -0.423 119.760 120.200 -0.028 0.000 2.085 304 E HA -0.330 4.029 4.350 0.014 0.000 0.194 304 E C 2.106 178.691 176.600 -0.026 0.000 0.994 304 E CA 2.047 58.436 56.400 -0.019 0.000 0.801 304 E CB -0.545 29.148 29.700 -0.012 0.000 0.743 304 E HN 0.811 nan 8.360 nan 0.000 0.453 305 E N 0.511 120.689 120.200 -0.037 0.000 2.051 305 E HA -0.135 4.223 4.350 0.014 0.000 0.192 305 E C 2.345 178.883 176.600 -0.103 0.000 0.991 305 E CA 1.234 57.595 56.400 -0.064 0.000 0.799 305 E CB -0.058 29.576 29.700 -0.110 0.000 0.748 305 E HN 0.377 nan 8.360 nan 0.000 0.449 306 L N 0.486 121.609 121.223 -0.166 0.000 2.275 306 L HA -0.142 4.206 4.340 0.014 0.000 0.215 306 L C 2.300 179.121 176.870 -0.081 0.000 1.119 306 L CA 0.685 55.370 54.840 -0.259 0.000 0.790 306 L CB -0.193 41.594 42.059 -0.453 0.000 0.919 306 L HN -0.025 nan 8.230 nan 0.000 0.443 307 K N 0.486 120.865 120.400 -0.036 0.000 2.228 307 K HA -0.105 4.223 4.320 0.014 0.000 0.202 307 K C 1.873 178.487 176.600 0.023 0.000 1.051 307 K CA 0.863 57.158 56.287 0.014 0.000 0.960 307 K CB 0.100 32.605 32.500 0.007 0.000 0.743 307 K HN 0.199 nan 8.250 nan 0.000 0.458 308 E N -0.156 120.047 120.200 0.005 0.000 2.072 308 E HA -0.105 4.253 4.350 0.014 0.000 0.191 308 E C 1.713 178.332 176.600 0.032 0.000 0.985 308 E CA 1.230 57.637 56.400 0.013 0.000 0.801 308 E CB -0.049 29.652 29.700 0.002 0.000 0.750 308 E HN 0.231 nan 8.360 nan 0.000 0.452 309 I N 1.253 121.851 120.570 0.046 0.000 2.142 309 I HA -0.294 3.885 4.170 0.014 0.000 0.240 309 I C 1.881 178.069 176.117 0.118 0.000 1.078 309 I CA 1.000 62.361 61.300 0.101 0.000 1.343 309 I CB -0.379 37.731 38.000 0.185 0.000 1.046 309 I HN 0.063 nan 8.210 nan 0.000 0.405 310 D N 0.965 121.456 120.400 0.153 0.000 2.177 310 D HA -0.194 4.454 4.640 0.014 0.000 0.189 310 D C 2.330 178.660 176.300 0.049 0.000 1.002 310 D CA 1.786 55.846 54.000 0.100 0.000 0.845 310 D CB -0.618 40.242 40.800 0.099 0.000 0.960 310 D HN 0.147 nan 8.370 nan 0.000 0.447 311 V N 0.888 120.827 119.914 0.041 0.000 2.282 311 V HA -0.260 3.868 4.120 0.014 0.000 0.249 311 V C 2.366 178.472 176.094 0.021 0.000 1.057 311 V CA 2.021 64.336 62.300 0.025 0.000 1.032 311 V CB -0.602 31.234 31.823 0.021 0.000 0.645 311 V HN 0.227 nan 8.190 nan 0.000 0.447 312 E N -0.352 119.863 120.200 0.026 0.000 2.118 312 E HA -0.177 4.182 4.350 0.014 0.000 0.195 312 E C 2.226 178.835 176.600 0.016 0.000 0.992 312 E CA 1.479 57.891 56.400 0.021 0.000 0.804 312 E CB -0.188 29.529 29.700 0.027 0.000 0.741 312 E HN 0.446 nan 8.360 nan 0.000 0.458 313 V N 0.782 120.704 119.914 0.014 0.000 2.255 313 V HA -0.223 3.906 4.120 0.014 0.000 0.243 313 V C 2.331 178.415 176.094 -0.017 0.000 1.038 313 V CA 1.404 63.699 62.300 -0.008 0.000 1.008 313 V CB -0.404 31.402 31.823 -0.029 0.000 0.645 313 V HN 0.214 nan 8.190 nan 0.000 0.449 314 R N 0.078 120.570 120.500 -0.013 0.000 2.159 314 R HA -0.279 4.069 4.340 0.014 0.000 0.252 314 R C 2.358 178.656 176.300 -0.003 0.000 1.144 314 R CA 2.156 58.250 56.100 -0.010 0.000 0.961 314 R CB -0.571 29.729 30.300 -0.001 0.000 0.877 314 R HN 0.446 nan 8.270 nan 0.000 0.444 315 K N 0.304 120.706 120.400 0.004 0.000 2.147 315 K HA -0.187 4.142 4.320 0.014 0.000 0.205 315 K C 2.030 178.634 176.600 0.008 0.000 1.049 315 K CA 1.609 57.901 56.287 0.008 0.000 0.936 315 K CB 0.023 32.529 32.500 0.010 0.000 0.722 315 K HN 0.314 nan 8.250 nan 0.000 0.446 316 E N 0.147 120.350 120.200 0.004 0.000 2.140 316 E HA -0.118 4.240 4.350 0.014 0.000 0.191 316 E C 1.742 178.344 176.600 0.005 0.000 0.973 316 E CA 0.418 56.822 56.400 0.006 0.000 0.829 316 E CB 0.080 29.785 29.700 0.008 0.000 0.781 316 E HN 0.053 nan 8.360 nan 0.000 0.466 317 I N 2.161 122.726 120.570 -0.009 0.000 2.264 317 I HA -0.223 3.955 4.170 0.014 0.000 0.248 317 I C 2.264 178.386 176.117 0.009 0.000 1.111 317 I CA 1.354 62.647 61.300 -0.012 0.000 1.382 317 I CB -0.597 37.382 38.000 -0.035 0.000 1.060 317 I HN 0.175 nan 8.210 nan 0.000 0.418 318 E N 0.268 120.475 120.200 0.011 0.000 2.110 318 E HA -0.214 4.145 4.350 0.014 0.000 0.193 318 E C 1.869 178.489 176.600 0.034 0.000 0.988 318 E CA 1.215 57.627 56.400 0.020 0.000 0.804 318 E CB -0.177 29.533 29.700 0.016 0.000 0.745 318 E HN 0.352 nan 8.360 nan 0.000 0.458 319 D N -1.121 119.299 120.400 0.034 0.000 2.269 319 D HA -0.006 4.642 4.640 0.014 0.000 0.208 319 D C 1.496 177.842 176.300 0.077 0.000 0.963 319 D CA 0.937 54.965 54.000 0.047 0.000 0.864 319 D CB 0.131 40.947 40.800 0.026 0.000 0.936 319 D HN 0.237 nan 8.370 nan 0.000 0.505 320 A N 0.551 123.414 122.820 0.071 0.000 1.930 320 A HA 0.122 4.450 4.320 0.014 0.000 0.215 320 A C 2.213 179.902 177.584 0.175 0.000 1.176 320 A CA 1.461 53.568 52.037 0.116 0.000 0.632 320 A CB -0.271 18.774 19.000 0.074 0.000 0.819 320 A HN 0.194 nan 8.150 nan 0.000 0.445 321 A N -0.602 122.277 122.820 0.099 0.000 2.067 321 A HA -0.004 4.324 4.320 0.014 0.000 0.217 321 A C 2.063 179.684 177.584 0.061 0.000 1.156 321 A CA 1.694 53.772 52.037 0.069 0.000 0.683 321 A CB -0.333 18.688 19.000 0.035 0.000 0.808 321 A HN 0.547 nan 8.150 nan 0.000 0.455 322 Q N -0.708 119.141 119.800 0.082 0.000 2.167 322 Q HA -0.147 4.201 4.340 0.014 0.000 0.202 322 Q C 1.570 177.633 176.000 0.106 0.000 0.970 322 Q CA 2.106 57.953 55.803 0.073 0.000 0.855 322 Q CB -0.664 28.119 28.738 0.075 0.000 0.911 322 Q HN 0.580 nan 8.270 nan 0.000 0.438 323 F N 0.372 120.321 119.950 -0.000 0.000 2.098 323 F HA 0.148 4.683 4.527 0.014 0.000 0.294 323 F C 1.964 177.764 175.800 -0.001 0.000 1.107 323 F CA 1.586 59.587 58.000 0.001 0.000 1.234 323 F CB -0.798 38.204 39.000 0.005 0.000 1.002 323 F HN 0.125 nan 8.300 nan 0.000 0.472 324 A N -0.343 122.388 122.820 -0.148 0.000 2.121 324 A HA -0.078 4.251 4.320 0.014 0.000 0.218 324 A C 2.067 179.526 177.584 -0.208 0.000 1.154 324 A CA 1.868 53.736 52.037 -0.282 0.000 0.679 324 A CB -1.478 17.496 19.000 -0.043 0.000 0.795 324 A HN 0.558 nan 8.150 nan 0.000 0.458 325 T N -2.623 111.855 114.554 -0.126 0.000 2.978 325 T HA 0.268 4.627 4.350 0.014 0.000 0.262 325 T C 1.981 176.606 174.700 -0.125 0.000 1.063 325 T CA 1.031 63.070 62.100 -0.101 0.000 1.140 325 T CB -0.324 68.512 68.868 -0.054 0.000 0.886 325 T HN 0.419 nan 8.240 nan 0.000 0.470 326 A N 1.829 124.565 122.820 -0.140 0.000 1.897 326 A HA 0.090 4.418 4.320 0.014 0.000 0.215 326 A C 1.168 178.641 177.584 -0.186 0.000 1.181 326 A CA 0.681 52.645 52.037 -0.122 0.000 0.620 326 A CB -0.976 17.986 19.000 -0.064 0.000 0.821 326 A HN 0.492 nan 8.150 nan 0.000 0.443 327 D N 1.029 121.209 120.400 -0.367 0.000 2.583 327 D HA 0.143 4.791 4.640 0.014 0.000 0.232 327 D C -2.043 174.124 176.300 -0.222 0.000 1.128 327 D CA -0.943 52.811 54.000 -0.411 0.000 0.859 327 D CB 0.585 40.875 40.800 -0.850 0.000 1.169 327 D HN 0.231 nan 8.370 nan 0.000 0.481 328 P HA -0.000 nan 4.420 nan 0.000 0.269 328 P C -0.151 177.093 177.300 -0.092 0.000 1.215 328 P CA -0.126 62.918 63.100 -0.093 0.000 0.780 328 P CB 0.650 32.315 31.700 -0.059 0.000 0.898 329 E N 1.815 121.969 120.200 -0.077 0.000 2.409 329 E HA 0.115 4.474 4.350 0.014 0.000 0.257 329 E C -1.886 174.674 176.600 -0.065 0.000 1.150 329 E CA -1.340 55.018 56.400 -0.070 0.000 0.942 329 E CB -0.259 29.403 29.700 -0.064 0.000 0.979 329 E HN 0.394 nan 8.360 nan 0.000 0.447 330 P HA 0.161 nan 4.420 nan 0.000 0.275 330 P C -2.534 174.705 177.300 -0.101 0.000 1.228 330 P CA -1.153 61.899 63.100 -0.081 0.000 0.786 330 P CB -0.116 31.532 31.700 -0.087 0.000 0.927 331 P HA 0.095 nan 4.420 nan 0.000 0.271 331 P C 0.884 178.085 177.300 -0.165 0.000 1.216 331 P CA -0.331 62.698 63.100 -0.118 0.000 0.776 331 P CB 0.378 32.010 31.700 -0.114 0.000 0.881 332 L N 3.290 124.438 121.223 -0.126 0.000 2.013 332 L HA -0.248 4.100 4.340 0.014 0.000 0.212 332 L C 1.907 178.654 176.870 -0.204 0.000 1.073 332 L CA 2.008 56.757 54.840 -0.151 0.000 0.753 332 L CB -1.098 40.938 42.059 -0.039 0.000 0.890 332 L HN 0.390 nan 8.230 nan 0.000 0.432 333 E N -0.163 119.969 120.200 -0.114 0.000 2.172 333 E HA -0.317 4.042 4.350 0.014 0.000 0.213 333 E C 1.975 178.370 176.600 -0.341 0.000 1.051 333 E CA 2.195 58.535 56.400 -0.100 0.000 0.860 333 E CB -0.264 29.383 29.700 -0.088 0.000 0.755 333 E HN 0.577 nan 8.360 nan 0.000 0.462 334 E N 0.011 119.834 120.200 -0.628 0.000 2.516 334 E HA -0.034 4.324 4.350 0.014 0.000 0.199 334 E C 1.723 177.953 176.600 -0.617 0.000 1.069 334 E CA -0.149 55.565 56.400 -1.144 0.000 0.876 334 E CB -0.049 29.110 29.700 -0.903 0.000 0.843 334 E HN 0.279 nan 8.360 nan 0.000 0.530 335 L N -0.098 120.820 121.223 -0.509 0.000 2.043 335 L HA -0.167 4.182 4.340 0.014 0.000 0.212 335 L C 1.873 178.547 176.870 -0.326 0.000 1.075 335 L CA 1.816 56.352 54.840 -0.507 0.000 0.752 335 L CB -0.157 41.344 42.059 -0.931 0.000 0.891 335 L HN 0.224 nan 8.230 nan 0.000 0.432 336 G N -2.189 106.488 108.800 -0.206 0.000 3.284 336 G HA2 -0.000 3.968 3.960 0.014 0.000 0.236 336 G HA3 -0.000 3.968 3.960 0.014 0.000 0.236 336 G C -0.222 174.663 174.900 -0.024 0.000 1.158 336 G CA -0.433 44.617 45.100 -0.082 0.000 0.774 336 G HN 0.179 nan 8.290 nan 0.000 0.545 337 Y N 0.895 121.002 120.300 -0.323 0.000 2.411 337 Y HA 0.266 4.824 4.550 0.014 0.000 0.333 337 Y C 1.078 176.704 175.900 -0.457 0.000 1.186 337 Y CA -0.773 57.022 58.100 -0.509 0.000 1.381 337 Y CB 0.440 38.452 38.460 -0.746 0.000 1.273 337 Y HN 0.402 nan 8.280 nan 0.000 0.546 338 H N 1.263 120.359 119.070 0.042 0.000 2.984 338 H HA -0.167 4.397 4.556 0.014 0.000 0.297 338 H C 0.631 175.953 175.328 -0.010 0.000 1.295 338 H CA 0.689 56.752 56.048 0.025 0.000 1.158 338 H CB -1.865 27.923 29.762 0.044 0.000 1.361 338 H HN 0.701 nan 8.280 nan 0.000 0.416 339 I N -1.113 119.461 120.570 0.007 0.000 2.260 339 I HA -0.078 4.100 4.170 0.014 0.000 0.237 339 I C 0.973 177.068 176.117 -0.037 0.000 1.075 339 I CA 0.952 62.194 61.300 -0.097 0.000 1.376 339 I CB -0.097 37.740 38.000 -0.271 0.000 1.107 339 I HN -0.033 nan 8.210 nan 0.000 0.420 340 Y N 0.504 120.929 120.300 0.208 0.000 2.354 340 Y HA 0.430 4.989 4.550 0.014 0.000 0.322 340 Y C 0.549 176.516 175.900 0.111 0.000 1.253 340 Y CA -1.562 56.619 58.100 0.134 0.000 1.272 340 Y CB 0.856 39.379 38.460 0.105 0.000 1.255 340 Y HN -0.110 nan 8.280 nan 0.000 0.500 341 S N 0.119 115.967 115.700 0.248 0.000 2.501 341 S HA 0.475 4.953 4.470 0.014 0.000 0.301 341 S C -0.182 174.477 174.600 0.098 0.000 1.096 341 S CA -0.249 58.034 58.200 0.138 0.000 1.063 341 S CB 0.329 63.578 63.200 0.081 0.000 1.042 341 S HN 0.763 nan 8.310 nan 0.000 0.494 342 S N 2.172 117.919 115.700 0.078 0.000 3.614 342 S HA -0.131 4.347 4.470 0.014 0.000 0.360 342 S C -0.663 173.967 174.600 0.050 0.000 1.023 342 S CA 1.217 59.447 58.200 0.051 0.000 1.114 342 S CB -1.627 61.589 63.200 0.026 0.000 0.907 342 S HN 0.837 nan 8.310 nan 0.000 0.470 343 D N 0.563 121.016 120.400 0.088 0.000 2.374 343 D HA 0.648 5.296 4.640 0.014 0.000 0.239 343 D C -2.214 174.148 176.300 0.103 0.000 0.991 343 D CA -1.471 52.583 54.000 0.089 0.000 0.960 343 D CB 0.736 41.629 40.800 0.154 0.000 1.284 343 D HN 0.004 nan 8.370 nan 0.000 0.512 344 P HA 0.244 nan 4.420 nan 0.000 0.272 344 P C -2.467 174.935 177.300 0.169 0.000 1.230 344 P CA -0.954 62.203 63.100 0.094 0.000 0.788 344 P CB -0.372 31.369 31.700 0.068 0.000 0.949 345 P HA 0.162 nan 4.420 nan 0.000 0.272 345 P C -0.867 176.555 177.300 0.204 0.000 1.223 345 P CA 0.248 63.392 63.100 0.074 0.000 0.784 345 P CB 0.330 32.013 31.700 -0.030 0.000 0.923 346 F N -1.420 118.522 119.950 -0.014 0.000 3.168 346 F HA 0.780 5.315 4.527 0.014 0.000 0.330 346 F C -1.051 174.757 175.800 0.013 0.000 1.220 346 F CA -1.463 56.544 58.000 0.012 0.000 0.960 346 F CB 0.863 39.889 39.000 0.044 0.000 1.501 346 F HN 0.211 nan 8.300 nan 0.000 0.521 347 E N 0.700 121.000 120.200 0.166 0.000 2.210 347 E HA 0.679 5.037 4.350 0.014 0.000 0.266 347 E C -1.848 174.784 176.600 0.052 0.000 0.883 347 E CA -0.856 55.559 56.400 0.026 0.000 0.761 347 E CB 2.159 31.904 29.700 0.074 0.000 1.156 347 E HN 0.660 nan 8.360 nan 0.000 0.412 348 V N 3.247 123.150 119.914 -0.017 0.000 2.604 348 V HA 0.521 4.649 4.120 0.014 0.000 0.305 348 V C -0.020 176.105 176.094 0.051 0.000 1.043 348 V CA -1.076 61.252 62.300 0.047 0.000 0.888 348 V CB 1.630 33.468 31.823 0.025 0.000 0.995 348 V HN 0.658 nan 8.190 nan 0.000 0.429 349 R N 1.637 122.168 120.500 0.051 0.000 2.491 349 R HA 0.507 4.855 4.340 0.014 0.000 0.283 349 R C 0.697 177.022 176.300 0.041 0.000 1.072 349 R CA 0.435 56.539 56.100 0.006 0.000 1.048 349 R CB 0.840 31.139 30.300 -0.002 0.000 0.983 349 R HN 1.074 nan 8.270 nan 0.000 0.450 350 G N 1.302 110.076 108.800 -0.043 0.000 2.510 350 G HA2 0.277 4.246 3.960 0.014 0.000 0.280 350 G HA3 0.277 4.246 3.960 0.014 0.000 0.280 350 G C 0.651 175.587 174.900 0.060 0.000 1.386 350 G CA 0.070 45.183 45.100 0.022 0.000 1.047 350 G HN 0.754 nan 8.290 nan 0.000 0.527 351 A N -0.685 122.190 122.820 0.092 0.000 2.131 351 A HA 0.047 4.376 4.320 0.014 0.000 0.220 351 A C 1.185 178.810 177.584 0.068 0.000 1.158 351 A CA 2.079 54.163 52.037 0.078 0.000 0.665 351 A CB -0.807 18.244 19.000 0.085 0.000 0.795 351 A HN 0.884 nan 8.150 nan 0.000 0.460 352 N N -3.018 115.723 118.700 0.068 0.000 3.316 352 N HA 0.278 5.026 4.740 0.014 0.000 0.300 352 N C 0.105 175.598 175.510 -0.028 0.000 1.567 352 N CA -0.159 52.937 53.050 0.078 0.000 0.821 352 N CB -0.108 38.529 38.487 0.250 0.000 1.748 352 N HN 0.120 nan 8.380 nan 0.000 0.603 353 Q N -1.440 118.216 119.800 -0.239 0.000 2.389 353 Q HA 0.162 4.510 4.340 0.014 0.000 0.204 353 Q C -0.054 175.678 176.000 -0.447 0.000 0.944 353 Q CA 0.650 56.171 55.803 -0.471 0.000 0.908 353 Q CB 0.092 28.363 28.738 -0.777 0.000 1.002 353 Q HN 0.621 nan 8.270 nan 0.000 0.493 354 W N 1.424 122.688 121.300 -0.060 0.000 3.391 354 W HA 0.395 5.063 4.660 0.015 0.000 0.372 354 W C -0.219 176.229 176.519 -0.117 0.000 1.171 354 W CA -0.445 56.856 57.345 -0.072 0.000 1.862 354 W CB 0.205 29.633 29.460 -0.054 0.000 1.048 354 W HN 0.032 nan 8.180 nan 0.000 0.726 355 I N 1.690 122.267 120.570 0.013 0.000 2.390 355 I HA 0.197 4.375 4.170 0.014 0.000 0.283 355 I C -0.403 175.505 176.117 -0.348 0.000 1.016 355 I CA -0.433 60.753 61.300 -0.190 0.000 1.151 355 I CB 1.042 38.924 38.000 -0.196 0.000 1.293 355 I HN -0.314 nan 8.210 nan 0.000 0.458 356 K N 6.082 126.249 120.400 -0.388 0.000 2.345 356 K HA 0.610 4.938 4.320 0.014 0.000 0.255 356 K C -1.323 175.040 176.600 -0.394 0.000 0.934 356 K CA -0.489 55.606 56.287 -0.320 0.000 0.801 356 K CB 2.008 34.423 32.500 -0.142 0.000 1.137 356 K HN 0.181 nan 8.250 nan 0.000 0.424 357 F N 2.113 122.045 119.950 -0.029 0.000 2.426 357 F HA 0.355 4.890 4.527 0.014 0.000 0.348 357 F C 0.648 176.407 175.800 -0.070 0.000 1.124 357 F CA -1.041 56.937 58.000 -0.037 0.000 1.008 357 F CB 1.424 40.398 39.000 -0.044 0.000 1.139 357 F HN 0.283 nan 8.300 nan 0.000 0.452 358 K N 1.352 121.853 120.400 0.168 0.000 2.380 358 K HA 0.309 4.637 4.320 0.014 0.000 0.267 358 K C -0.255 176.310 176.600 -0.059 0.000 0.990 358 K CA 0.151 56.454 56.287 0.026 0.000 0.946 358 K CB 0.678 33.216 32.500 0.063 0.000 0.937 358 K HN 0.623 nan 8.250 nan 0.000 0.491 359 S N 2.685 118.177 115.700 -0.347 0.000 2.733 359 S HA 0.406 4.885 4.470 0.014 0.000 0.294 359 S C -1.303 172.968 174.600 -0.548 0.000 1.149 359 S CA -0.828 57.048 58.200 -0.539 0.000 1.034 359 S CB 0.825 63.454 63.200 -0.951 0.000 1.015 359 S HN 0.435 nan 8.310 nan 0.000 0.486 360 V N 2.606 122.108 119.914 -0.687 0.000 2.769 360 V HA 0.792 4.921 4.120 0.014 0.000 0.312 360 V C 0.430 176.377 176.094 -0.245 0.000 1.061 360 V CA -0.654 61.372 62.300 -0.457 0.000 0.931 360 V CB 1.396 32.864 31.823 -0.592 0.000 1.010 360 V HN 0.749 nan 8.190 nan 0.000 0.433 361 S N 0.000 115.691 115.700 -0.015 0.000 2.498 361 S HA 0.000 4.478 4.470 0.014 0.000 0.327 361 S CA 0.000 58.283 58.200 0.139 0.000 1.107 361 S CB 0.000 63.270 63.200 0.117 0.000 0.593 361 S HN 0.000 nan 8.310 nan 0.000 0.517