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 3iqg_1_X DATA FIRST_RESID 2 DATA SEQUENCE AIYADNSYSI GNTPLVRLKH FGHNGNVVVK IEGRNPSYSV XCRIGANMVW DATA SEQUENCE QAEKDGTLTK GKEIVDATSG NTGIALAYVA AARGYKITLT MPETMSLERK DATA SEQUENCE RLLCGLGVNL VLTEGAKGMK GAIAKAEEIV ASDPSRYVML KQFENPANPQ DATA SEQUENCE IHRETTGPEI WKDTDGKVDV VVAGVGTGGS ITGISRAIKL DFGKQITSVA DATA SEQUENCE VEPVESPVIS QTLAGEEVKP GPHKIQGIGA GFIPKNLDLS IIDRVETVDS DATA SEQUENCE DTALATARRL MAEEGILAGI SSGAAVAAAD RLAKLPEFAD KLIVVILPSA DATA SEQUENCE SERYLSTALF 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.341 177.584 -0.405 0.000 1.274 2 A CA 0.000 51.861 52.037 -0.294 0.000 0.836 2 A CB 0.000 18.808 19.000 -0.320 0.000 0.831 3 I N 1.096 121.457 120.570 -0.349 0.000 2.362 3 I HA 0.395 4.569 4.170 0.007 0.000 0.289 3 I C -1.193 174.746 176.117 -0.296 0.000 0.994 3 I CA -0.455 60.682 61.300 -0.272 0.000 1.158 3 I CB 1.194 39.126 38.000 -0.113 0.000 1.315 3 I HN 0.549 nan 8.210 nan 0.000 0.451 4 Y N 4.242 124.568 120.300 0.043 0.000 2.377 4 Y HA 0.199 4.753 4.550 0.007 0.000 0.330 4 Y C 1.357 177.315 175.900 0.098 0.000 1.108 4 Y CA -0.171 57.979 58.100 0.083 0.000 1.308 4 Y CB 1.006 39.566 38.460 0.167 0.000 1.216 4 Y HN 0.687 nan 8.280 nan 0.000 0.518 5 A N 2.106 125.055 122.820 0.214 0.000 1.969 5 A HA -0.057 4.267 4.320 0.007 0.000 0.218 5 A C 0.276 178.034 177.584 0.289 0.000 1.169 5 A CA 1.884 54.021 52.037 0.167 0.000 0.635 5 A CB -0.650 18.368 19.000 0.029 0.000 0.810 5 A HN 0.872 nan 8.150 nan 0.000 0.445 6 D N -5.253 115.428 120.400 0.468 0.000 2.643 6 D HA 0.212 4.856 4.640 0.007 0.000 0.283 6 D C 0.076 176.578 176.300 0.336 0.000 1.242 6 D CA -0.553 53.652 54.000 0.341 0.000 0.863 6 D CB -0.003 40.960 40.800 0.271 0.000 1.382 6 D HN -0.185 nan 8.370 nan 0.000 0.444 7 N N -0.470 118.373 118.700 0.239 0.000 2.289 7 N HA -0.164 4.580 4.740 0.007 0.000 0.184 7 N C 1.568 177.212 175.510 0.223 0.000 1.016 7 N CA 1.684 54.846 53.050 0.187 0.000 0.872 7 N CB -0.207 38.372 38.487 0.154 0.000 0.973 7 N HN 0.472 nan 8.380 nan 0.000 0.433 8 S N -0.905 114.951 115.700 0.260 0.000 2.400 8 S HA -0.176 4.298 4.470 0.007 0.000 0.232 8 S C 1.724 176.434 174.600 0.183 0.000 1.025 8 S CA 0.866 59.149 58.200 0.139 0.000 0.993 8 S CB -0.821 62.290 63.200 -0.148 0.000 0.808 8 S HN 0.392 nan 8.310 nan 0.000 0.478 9 Y N 2.757 123.272 120.300 0.358 0.000 2.571 9 Y HA 0.124 4.678 4.550 0.007 0.000 0.294 9 Y C 2.781 178.523 175.900 -0.264 0.000 1.141 9 Y CA 0.514 58.775 58.100 0.268 0.000 1.308 9 Y CB -0.455 38.177 38.460 0.286 0.000 1.002 9 Y HN 0.543 nan 8.280 nan 0.000 0.551 10 S N 0.391 115.860 115.700 -0.385 0.000 2.593 10 S HA 0.076 4.550 4.470 0.007 0.000 0.217 10 S C 0.643 175.003 174.600 -0.399 0.000 0.966 10 S CA -0.580 57.080 58.200 -0.900 0.000 0.914 10 S CB -1.648 61.214 63.200 -0.563 0.000 0.776 10 S HN 0.375 nan 8.310 nan 0.000 0.523 11 I N -0.212 120.253 120.570 -0.173 0.000 2.872 11 I HA 0.550 4.724 4.170 0.007 0.000 0.291 11 I C 1.147 177.224 176.117 -0.066 0.000 1.216 11 I CA 0.333 61.573 61.300 -0.099 0.000 1.424 11 I CB -0.644 37.334 38.000 -0.036 0.000 1.351 11 I HN 0.428 nan 8.210 nan 0.000 0.592 12 G N 4.193 112.960 108.800 -0.055 0.000 2.542 12 G HA2 -0.322 3.642 3.960 0.007 0.000 0.235 12 G HA3 -0.322 3.642 3.960 0.007 0.000 0.235 12 G C 0.080 174.980 174.900 0.001 0.000 1.286 12 G CA 0.127 45.223 45.100 -0.007 0.000 0.904 12 G HN 1.358 nan 8.290 nan 0.000 0.577 13 N N -0.064 118.657 118.700 0.036 0.000 2.716 13 N HA -0.175 4.569 4.740 0.007 0.000 0.250 13 N C 0.432 175.959 175.510 0.030 0.000 1.033 13 N CA 1.438 54.514 53.050 0.045 0.000 0.727 13 N CB -1.173 37.351 38.487 0.063 0.000 0.950 13 N HN 1.360 nan 8.380 nan 0.000 0.541 14 T N -1.973 112.596 114.554 0.025 0.000 2.910 14 T HA 0.525 4.879 4.350 0.007 0.000 0.293 14 T C -2.076 172.636 174.700 0.019 0.000 1.015 14 T CA -1.465 60.646 62.100 0.018 0.000 1.094 14 T CB 1.899 70.776 68.868 0.016 0.000 0.968 14 T HN -0.079 nan 8.240 nan 0.000 0.521 15 P HA 0.412 nan 4.420 nan 0.000 0.279 15 P C -0.782 176.520 177.300 0.003 0.000 1.252 15 P CA -0.804 62.302 63.100 0.011 0.000 0.811 15 P CB 0.876 32.583 31.700 0.013 0.000 1.035 16 L N 1.503 122.724 121.223 -0.004 0.000 2.289 16 L HA 0.492 4.836 4.340 0.007 0.000 0.285 16 L C -0.143 176.718 176.870 -0.014 0.000 1.049 16 L CA -0.986 53.846 54.840 -0.013 0.000 0.804 16 L CB 1.604 43.650 42.059 -0.021 0.000 1.195 16 L HN 0.087 nan 8.230 nan 0.000 0.428 17 V N 3.393 123.296 119.914 -0.017 0.000 2.531 17 V HA 0.389 4.513 4.120 0.007 0.000 0.301 17 V C 0.032 176.114 176.094 -0.021 0.000 1.034 17 V CA -0.770 61.522 62.300 -0.015 0.000 0.865 17 V CB 1.990 33.809 31.823 -0.007 0.000 0.995 17 V HN 0.702 nan 8.190 nan 0.000 0.424 18 R N 3.900 124.387 120.500 -0.022 0.000 2.389 18 R HA 0.468 4.812 4.340 0.007 0.000 0.295 18 R C -0.743 175.546 176.300 -0.018 0.000 1.075 18 R CA -0.386 55.699 56.100 -0.025 0.000 1.005 18 R CB 0.467 30.748 30.300 -0.032 0.000 0.987 18 R HN 0.676 nan 8.270 nan 0.000 0.452 19 L N 5.391 126.613 121.223 -0.001 0.000 2.349 19 L HA 0.168 4.512 4.340 0.007 0.000 0.275 19 L C 1.194 178.059 176.870 -0.009 0.000 1.115 19 L CA -0.058 54.807 54.840 0.042 0.000 0.820 19 L CB 1.310 43.447 42.059 0.129 0.000 1.135 19 L HN 0.720 nan 8.230 nan 0.000 0.445 20 K N 1.048 121.380 120.400 -0.113 0.000 2.308 20 K HA 0.067 4.391 4.320 0.007 0.000 0.197 20 K C 0.844 177.190 176.600 -0.424 0.000 1.049 20 K CA 0.505 56.593 56.287 -0.332 0.000 0.991 20 K CB 0.378 32.547 32.500 -0.552 0.000 0.836 20 K HN 0.586 nan 8.250 nan 0.000 0.500 21 H N -0.994 118.098 119.070 0.037 0.000 2.592 21 H HA 0.243 4.804 4.556 0.007 0.000 0.279 21 H C -0.488 174.561 175.328 -0.465 0.000 1.089 21 H CA 0.018 55.952 56.048 -0.189 0.000 1.150 21 H CB 0.131 29.739 29.762 -0.257 0.000 1.575 21 H HN -0.043 nan 8.280 nan 0.000 0.547 22 F N -0.247 119.733 119.950 0.051 0.000 2.629 22 F HA 0.495 5.026 4.527 0.006 0.000 0.316 22 F C 1.116 176.929 175.800 0.022 0.000 1.081 22 F CA -0.104 57.917 58.000 0.035 0.000 0.954 22 F CB 1.628 40.637 39.000 0.015 0.000 1.337 22 F HN 0.231 nan 8.300 nan 0.000 0.474 23 G N 0.911 109.848 108.800 0.228 0.000 2.645 23 G HA2 -0.094 3.870 3.960 0.007 0.000 0.239 23 G HA3 -0.094 3.870 3.960 0.007 0.000 0.239 23 G C -1.693 173.310 174.900 0.172 0.000 1.331 23 G CA -0.143 45.052 45.100 0.159 0.000 0.890 23 G HN 1.253 nan 8.290 nan 0.000 0.572 24 H N 0.543 119.641 119.070 0.047 0.000 2.840 24 H HA 0.552 5.112 4.556 0.007 0.000 0.340 24 H C 0.736 176.079 175.328 0.025 0.000 1.004 24 H CA 0.081 56.150 56.048 0.034 0.000 1.288 24 H CB 0.398 30.184 29.762 0.040 0.000 1.607 24 H HN 0.797 nan 8.280 nan 0.000 0.522 25 N N 3.833 122.297 118.700 -0.393 0.000 2.727 25 N HA -0.166 4.578 4.740 0.007 0.000 0.249 25 N C 0.886 176.297 175.510 -0.164 0.000 1.048 25 N CA 1.724 54.570 53.050 -0.339 0.000 0.714 25 N CB -1.343 36.830 38.487 -0.524 0.000 0.959 25 N HN 1.226 nan 8.380 nan 0.000 0.544 26 G N -0.043 108.703 108.800 -0.090 0.000 2.160 26 G HA2 -0.397 3.567 3.960 0.007 0.000 0.251 26 G HA3 -0.397 3.567 3.960 0.007 0.000 0.251 26 G C 0.847 175.728 174.900 -0.033 0.000 1.008 26 G CA 0.628 45.696 45.100 -0.053 0.000 0.724 26 G HN 0.760 nan 8.290 nan 0.000 0.514 27 N N -0.500 118.191 118.700 -0.016 0.000 2.521 27 N HA 0.109 4.853 4.740 0.007 0.000 0.188 27 N C 0.445 175.960 175.510 0.007 0.000 1.146 27 N CA 0.976 54.031 53.050 0.008 0.000 0.893 27 N CB 0.172 38.687 38.487 0.046 0.000 0.975 27 N HN 0.443 nan 8.380 nan 0.000 0.451 28 V N 1.655 121.574 119.914 0.009 0.000 2.384 28 V HA 0.454 4.578 4.120 0.007 0.000 0.287 28 V C -0.076 176.006 176.094 -0.020 0.000 1.020 28 V CA -1.054 61.242 62.300 -0.007 0.000 0.850 28 V CB 1.456 33.285 31.823 0.010 0.000 0.987 28 V HN 0.180 nan 8.190 nan 0.000 0.436 29 V N 3.841 123.733 119.914 -0.037 0.000 2.735 29 V HA 0.928 5.052 4.120 0.007 0.000 0.310 29 V C -0.406 175.657 176.094 -0.051 0.000 1.061 29 V CA -0.846 61.430 62.300 -0.039 0.000 0.913 29 V CB 1.923 33.725 31.823 -0.036 0.000 1.005 29 V HN 0.792 nan 8.190 nan 0.000 0.428 30 V N 1.000 120.884 119.914 -0.050 0.000 2.628 30 V HA 0.707 4.831 4.120 0.007 0.000 0.306 30 V C -0.339 175.733 176.094 -0.036 0.000 1.045 30 V CA -0.863 61.402 62.300 -0.058 0.000 0.905 30 V CB 1.534 33.310 31.823 -0.079 0.000 0.997 30 V HN 1.125 nan 8.190 nan 0.000 0.436 31 K N 4.338 124.719 120.400 -0.031 0.000 2.240 31 K HA 0.591 4.915 4.320 0.007 0.000 0.271 31 K C -0.717 175.878 176.600 -0.008 0.000 1.018 31 K CA -0.685 55.594 56.287 -0.013 0.000 0.874 31 K CB 1.177 33.674 32.500 -0.005 0.000 1.098 31 K HN 0.849 nan 8.250 nan 0.000 0.458 32 I N 5.416 125.988 120.570 0.002 0.000 2.268 32 I HA 0.059 4.233 4.170 0.007 0.000 0.290 32 I C 0.698 176.827 176.117 0.021 0.000 1.125 32 I CA -0.298 61.009 61.300 0.012 0.000 1.236 32 I CB 0.855 38.866 38.000 0.018 0.000 1.469 32 I HN 0.658 nan 8.210 nan 0.000 0.512 33 E N 3.860 124.074 120.200 0.022 0.000 2.482 33 E HA -0.044 4.309 4.350 0.007 0.000 0.196 33 E C 2.051 178.672 176.600 0.035 0.000 1.047 33 E CA 0.314 56.730 56.400 0.026 0.000 0.869 33 E CB 0.280 30.000 29.700 0.032 0.000 0.836 33 E HN 0.815 nan 8.360 nan 0.000 0.520 34 G N 1.227 110.065 108.800 0.063 0.000 2.470 34 G HA2 -0.247 3.717 3.960 0.007 0.000 0.220 34 G HA3 -0.247 3.717 3.960 0.007 0.000 0.220 34 G C 1.095 176.067 174.900 0.120 0.000 1.121 34 G CA 0.005 45.175 45.100 0.117 0.000 0.766 34 G HN 0.133 nan 8.290 nan 0.000 0.553 35 R N 1.385 121.915 120.500 0.049 0.000 3.266 35 R HA 0.293 4.637 4.340 0.007 0.000 0.224 35 R C -0.586 175.636 176.300 -0.130 0.000 1.525 35 R CA -0.184 55.914 56.100 -0.003 0.000 1.364 35 R CB -0.125 30.192 30.300 0.028 0.000 1.276 35 R HN 0.117 nan 8.270 nan 0.000 0.660 36 N N 0.032 118.547 118.700 -0.308 0.000 2.647 36 N HA 0.239 4.983 4.740 0.007 0.000 0.266 36 N C -2.185 172.906 175.510 -0.698 0.000 1.373 36 N CA -1.891 50.938 53.050 -0.368 0.000 0.807 36 N CB 2.176 40.527 38.487 -0.227 0.000 1.513 36 N HN -0.092 nan 8.380 nan 0.000 0.505 37 P HA -0.094 nan 4.420 nan 0.000 0.216 37 P C 0.726 177.466 177.300 -0.933 0.000 1.150 37 P CA 1.650 64.264 63.100 -0.809 0.000 0.837 37 P CB 0.187 31.335 31.700 -0.920 0.000 0.786 38 S N -3.396 111.821 115.700 -0.804 0.000 2.651 38 S HA 0.199 4.673 4.470 0.007 0.000 0.246 38 S C -0.164 174.402 174.600 -0.056 0.000 1.039 38 S CA -0.768 57.238 58.200 -0.323 0.000 1.013 38 S CB -0.990 62.131 63.200 -0.131 0.000 0.861 38 S HN 0.068 nan 8.310 nan 0.000 0.485 39 Y N 0.719 120.949 120.300 -0.117 0.000 4.366 39 Y HA -0.245 4.310 4.550 0.007 0.000 0.236 39 Y C 0.542 176.436 175.900 -0.009 0.000 1.142 39 Y CA 0.617 58.687 58.100 -0.050 0.000 2.024 39 Y CB -2.477 35.962 38.460 -0.037 0.000 1.621 39 Y HN 0.809 nan 8.280 nan 0.000 0.694 40 S N -2.602 113.117 115.700 0.032 0.000 2.656 40 S HA 0.771 5.245 4.470 0.007 0.000 0.273 40 S C -0.299 174.315 174.600 0.023 0.000 1.168 40 S CA -0.516 57.717 58.200 0.055 0.000 0.817 40 S CB 1.498 64.743 63.200 0.076 0.000 1.146 40 S HN 0.586 nan 8.310 nan 0.000 0.475 44 R N 2.209 122.649 120.500 -0.099 0.000 2.081 44 R HA -0.000 4.344 4.340 0.007 0.000 0.235 44 R C 2.199 178.327 176.300 -0.285 0.000 1.131 44 R CA 2.287 58.271 56.100 -0.193 0.000 0.960 44 R CB -0.481 29.689 30.300 -0.217 0.000 0.856 44 R HN 0.891 nan 8.270 nan 0.000 0.436 45 I N -2.434 117.995 120.570 -0.235 0.000 2.500 45 I HA 0.106 4.280 4.170 0.007 0.000 0.252 45 I C 2.140 178.101 176.117 -0.261 0.000 1.142 45 I CA 1.469 62.630 61.300 -0.231 0.000 1.451 45 I CB -0.608 37.304 38.000 -0.146 0.000 1.093 45 I HN 0.012 nan 8.210 nan 0.000 0.430 46 G N 1.252 109.902 108.800 -0.249 0.000 2.459 46 G HA2 -0.260 3.704 3.960 0.007 0.000 0.217 46 G HA3 -0.260 3.704 3.960 0.007 0.000 0.217 46 G C 1.789 176.385 174.900 -0.506 0.000 1.183 46 G CA 1.165 46.075 45.100 -0.316 0.000 0.776 46 G HN 0.592 nan 8.290 nan 0.000 0.552 47 A N 1.058 123.493 122.820 -0.642 0.000 1.858 47 A HA -0.129 4.195 4.320 0.007 0.000 0.216 47 A C 2.214 178.973 177.584 -1.375 0.000 1.190 47 A CA 2.213 53.544 52.037 -1.177 0.000 0.617 47 A CB -0.658 17.552 19.000 -1.316 0.000 0.827 47 A HN 0.441 nan 8.150 nan 0.000 0.443 48 N N -0.923 117.274 118.700 -0.838 0.000 2.270 48 N HA -0.028 4.716 4.740 0.007 0.000 0.181 48 N C 1.757 177.151 175.510 -0.193 0.000 1.016 48 N CA 1.498 54.328 53.050 -0.366 0.000 0.870 48 N CB -0.294 38.123 38.487 -0.117 0.000 0.979 48 N HN 0.504 nan 8.380 nan 0.000 0.431 49 M N -0.850 118.605 119.600 -0.242 0.000 2.175 49 M HA -0.111 4.373 4.480 0.007 0.000 0.264 49 M C 1.815 178.018 176.300 -0.161 0.000 1.063 49 M CA 0.906 56.111 55.300 -0.158 0.000 1.119 49 M CB -0.103 32.403 32.600 -0.156 0.000 1.377 49 M HN 0.011 nan 8.290 nan 0.000 0.415 50 V N -0.557 119.199 119.914 -0.264 0.000 2.261 50 V HA -0.256 3.868 4.120 0.007 0.000 0.246 50 V C 2.095 178.167 176.094 -0.036 0.000 1.047 50 V CA 1.767 63.927 62.300 -0.234 0.000 1.015 50 V CB -0.718 30.906 31.823 -0.332 0.000 0.642 50 V HN 0.547 nan 8.190 nan 0.000 0.446 51 W N -0.154 121.093 121.300 -0.088 0.000 2.338 51 W HA -0.138 4.527 4.660 0.007 0.000 0.304 51 W C 2.618 179.123 176.519 -0.024 0.000 1.212 51 W CA 1.063 58.383 57.345 -0.041 0.000 1.264 51 W CB -1.273 28.165 29.460 -0.037 0.000 1.142 51 W HN 0.282 nan 8.180 nan 0.000 0.512 52 Q N -0.233 119.678 119.800 0.186 0.000 2.119 52 Q HA -0.065 4.279 4.340 0.007 0.000 0.201 52 Q C 2.377 178.411 176.000 0.057 0.000 0.972 52 Q CA 1.808 57.672 55.803 0.102 0.000 0.847 52 Q CB -0.939 27.835 28.738 0.060 0.000 0.903 52 Q HN 0.243 nan 8.270 nan 0.000 0.433 53 A N 1.057 123.891 122.820 0.022 0.000 1.902 53 A HA -0.208 4.116 4.320 0.007 0.000 0.217 53 A C 1.981 179.576 177.584 0.018 0.000 1.181 53 A CA 1.531 53.564 52.037 -0.007 0.000 0.623 53 A CB -0.410 18.550 19.000 -0.067 0.000 0.818 53 A HN 0.409 nan 8.150 nan 0.000 0.443 54 E N -0.000 120.233 120.200 0.055 0.000 2.038 54 E HA -0.223 4.131 4.350 0.007 0.000 0.195 54 E C 2.066 178.714 176.600 0.080 0.000 1.000 54 E CA 1.606 58.064 56.400 0.097 0.000 0.803 54 E CB -0.210 29.592 29.700 0.169 0.000 0.750 54 E HN 0.586 nan 8.360 nan 0.000 0.448 55 K N 0.692 121.141 120.400 0.082 0.000 2.103 55 K HA -0.168 4.156 4.320 0.007 0.000 0.207 55 K C 1.624 178.249 176.600 0.042 0.000 1.048 55 K CA 1.564 57.887 56.287 0.059 0.000 0.930 55 K CB -0.109 32.427 32.500 0.060 0.000 0.716 55 K HN 0.229 nan 8.250 nan 0.000 0.444 56 D N -1.204 119.219 120.400 0.038 0.000 2.339 56 D HA 0.038 4.682 4.640 0.007 0.000 0.217 56 D C 0.953 177.266 176.300 0.022 0.000 1.050 56 D CA 0.604 54.620 54.000 0.026 0.000 0.856 56 D CB 0.317 41.129 40.800 0.021 0.000 0.922 56 D HN 0.234 nan 8.370 nan 0.000 0.518 57 G N 0.139 108.956 108.800 0.028 0.000 2.148 57 G HA2 -0.354 3.610 3.960 0.007 0.000 0.254 57 G HA3 -0.354 3.610 3.960 0.007 0.000 0.254 57 G C 1.118 176.028 174.900 0.017 0.000 0.981 57 G CA 0.999 46.114 45.100 0.026 0.000 0.670 57 G HN 0.597 nan 8.290 nan 0.000 0.528 58 T N -2.723 111.836 114.554 0.009 0.000 3.043 58 T HA 0.459 4.813 4.350 0.007 0.000 0.263 58 T C 0.806 175.497 174.700 -0.014 0.000 1.094 58 T CA 1.169 63.267 62.100 -0.002 0.000 1.127 58 T CB 0.515 69.378 68.868 -0.007 0.000 0.905 58 T HN 0.951 nan 8.240 nan 0.000 0.490 59 L N 2.859 124.073 121.223 -0.015 0.000 2.349 59 L HA 0.668 5.012 4.340 0.007 0.000 0.278 59 L C -0.437 176.466 176.870 0.056 0.000 0.996 59 L CA -0.260 54.557 54.840 -0.039 0.000 0.825 59 L CB 1.755 43.715 42.059 -0.164 0.000 1.243 59 L HN 0.402 nan 8.230 nan 0.000 0.412 60 T N 0.981 115.597 114.554 0.103 0.000 2.901 60 T HA 0.441 4.795 4.350 0.007 0.000 0.293 60 T C -0.268 174.561 174.700 0.215 0.000 1.084 60 T CA -1.045 61.139 62.100 0.140 0.000 1.008 60 T CB 1.197 70.108 68.868 0.070 0.000 1.170 60 T HN 0.615 nan 8.240 nan 0.000 0.509 61 K N 0.197 120.684 120.400 0.146 0.000 2.543 61 K HA 0.242 4.566 4.320 0.007 0.000 0.279 61 K C 1.539 178.181 176.600 0.070 0.000 1.001 61 K CA 1.782 58.113 56.287 0.073 0.000 1.088 61 K CB -0.560 31.945 32.500 0.010 0.000 0.863 61 K HN 1.160 nan 8.250 nan 0.000 0.488 62 G N 2.947 111.787 108.800 0.065 0.000 2.267 62 G HA2 -0.346 3.617 3.960 0.007 0.000 0.257 62 G HA3 -0.346 3.617 3.960 0.007 0.000 0.257 62 G C 0.196 175.129 174.900 0.055 0.000 0.998 62 G CA 0.575 45.702 45.100 0.045 0.000 0.620 62 G HN 0.622 nan 8.290 nan 0.000 0.529 63 K N 1.223 121.679 120.400 0.093 0.000 2.355 63 K HA 0.419 4.743 4.320 0.007 0.000 0.270 63 K C 0.277 176.933 176.600 0.094 0.000 1.003 63 K CA 0.132 56.446 56.287 0.045 0.000 0.957 63 K CB 0.352 32.873 32.500 0.034 0.000 0.939 63 K HN 0.392 nan 8.250 nan 0.000 0.482 64 E N 3.681 123.915 120.200 0.056 0.000 2.171 64 E HA 0.223 4.576 4.350 0.007 0.000 0.271 64 E C -0.893 175.794 176.600 0.145 0.000 0.916 64 E CA -0.686 55.801 56.400 0.145 0.000 0.774 64 E CB 0.901 30.744 29.700 0.237 0.000 1.128 64 E HN 0.450 nan 8.360 nan 0.000 0.403 65 I N 3.985 124.591 120.570 0.060 0.000 2.496 65 I HA 0.146 4.320 4.170 0.007 0.000 0.285 65 I C -0.538 175.596 176.117 0.028 0.000 1.080 65 I CA -0.421 60.878 61.300 -0.002 0.000 1.404 65 I CB 1.087 39.034 38.000 -0.087 0.000 1.403 65 I HN 0.298 nan 8.210 nan 0.000 0.539 66 V N 5.617 125.534 119.914 0.004 0.000 2.656 66 V HA 0.545 4.669 4.120 0.007 0.000 0.307 66 V C -0.457 175.611 176.094 -0.043 0.000 1.051 66 V CA -0.535 61.738 62.300 -0.045 0.000 0.893 66 V CB 2.048 33.799 31.823 -0.121 0.000 0.999 66 V HN 0.704 nan 8.190 nan 0.000 0.426 67 D N 2.035 122.409 120.400 -0.042 0.000 2.643 67 D HA 0.662 5.306 4.640 0.007 0.000 0.283 67 D C -0.237 176.051 176.300 -0.020 0.000 1.242 67 D CA -0.091 53.894 54.000 -0.025 0.000 0.863 67 D CB 2.778 43.565 40.800 -0.021 0.000 1.382 67 D HN 0.557 nan 8.370 nan 0.000 0.444 68 A N 0.510 123.331 122.820 0.001 0.000 2.564 68 A HA 0.264 4.588 4.320 0.007 0.000 0.279 68 A C 0.492 178.092 177.584 0.027 0.000 1.232 68 A CA -0.031 52.010 52.037 0.007 0.000 0.950 68 A CB 0.196 19.201 19.000 0.008 0.000 1.138 68 A HN 0.242 nan 8.150 nan 0.000 0.526 69 T N 0.141 114.713 114.554 0.028 0.000 2.845 69 T HA 0.414 4.768 4.350 0.007 0.000 0.288 69 T C 0.916 175.626 174.700 0.017 0.000 0.980 69 T CA 0.394 62.516 62.100 0.037 0.000 1.071 69 T CB 0.733 69.626 68.868 0.042 0.000 0.941 69 T HN 0.437 nan 8.240 nan 0.000 0.487 70 S N 2.408 118.119 115.700 0.019 0.000 2.780 70 S HA 0.380 4.854 4.470 0.007 0.000 0.248 70 S C 1.096 175.700 174.600 0.005 0.000 1.036 70 S CA -0.305 57.900 58.200 0.007 0.000 1.061 70 S CB 0.304 63.506 63.200 0.003 0.000 1.037 70 S HN 0.841 nan 8.310 nan 0.000 0.584 71 G N 2.444 111.253 108.800 0.016 0.000 2.546 71 G HA2 0.241 4.205 3.960 0.007 0.000 0.239 71 G HA3 0.241 4.205 3.960 0.007 0.000 0.239 71 G C 0.696 175.602 174.900 0.010 0.000 1.476 71 G CA -0.345 44.764 45.100 0.014 0.000 1.064 71 G HN 0.248 nan 8.290 nan 0.000 0.561 72 N N -0.362 118.348 118.700 0.018 0.000 2.166 72 N HA -0.095 4.649 4.740 0.007 0.000 0.186 72 N C 2.366 177.884 175.510 0.013 0.000 1.019 72 N CA 1.628 54.691 53.050 0.021 0.000 0.856 72 N CB -0.574 37.936 38.487 0.038 0.000 0.993 72 N HN 0.385 nan 8.380 nan 0.000 0.426 73 T N -0.129 114.422 114.554 -0.005 0.000 2.821 73 T HA -0.054 4.299 4.350 0.007 0.000 0.267 73 T C 1.927 176.612 174.700 -0.026 0.000 1.046 73 T CA 1.332 63.414 62.100 -0.029 0.000 1.139 73 T CB -0.651 68.182 68.868 -0.059 0.000 0.871 73 T HN 0.375 nan 8.240 nan 0.000 0.454 74 G N 1.436 110.230 108.800 -0.010 0.000 2.440 74 G HA2 -0.157 3.807 3.960 0.007 0.000 0.218 74 G HA3 -0.157 3.807 3.960 0.007 0.000 0.218 74 G C 1.518 176.419 174.900 0.001 0.000 1.154 74 G CA 0.567 45.662 45.100 -0.009 0.000 0.767 74 G HN 0.492 nan 8.290 nan 0.000 0.552 75 I N 1.315 121.898 120.570 0.021 0.000 2.226 75 I HA -0.152 4.022 4.170 0.007 0.000 0.245 75 I C 3.301 179.483 176.117 0.108 0.000 1.100 75 I CA 0.929 62.263 61.300 0.057 0.000 1.374 75 I CB -0.244 37.790 38.000 0.057 0.000 1.057 75 I HN 0.246 nan 8.210 nan 0.000 0.413 76 A N 1.061 123.936 122.820 0.092 0.000 1.877 76 A HA -0.173 4.151 4.320 0.007 0.000 0.216 76 A C 2.308 179.814 177.584 -0.131 0.000 1.186 76 A CA 1.491 53.604 52.037 0.127 0.000 0.620 76 A CB -0.935 18.090 19.000 0.043 0.000 0.822 76 A HN 0.370 nan 8.150 nan 0.000 0.443 77 L N -0.824 120.317 121.223 -0.137 0.000 2.083 77 L HA -0.207 4.137 4.340 0.007 0.000 0.209 77 L C 3.118 179.881 176.870 -0.178 0.000 1.083 77 L CA 0.993 55.712 54.840 -0.201 0.000 0.752 77 L CB -0.572 41.406 42.059 -0.135 0.000 0.899 77 L HN 0.466 nan 8.230 nan 0.000 0.433 78 A N 0.280 123.053 122.820 -0.078 0.000 1.883 78 A HA -0.290 4.034 4.320 0.007 0.000 0.217 78 A C 2.203 179.776 177.584 -0.019 0.000 1.186 78 A CA 2.033 54.054 52.037 -0.026 0.000 0.624 78 A CB -1.040 17.974 19.000 0.023 0.000 0.822 78 A HN 0.596 nan 8.150 nan 0.000 0.444 79 Y N -0.134 120.151 120.300 -0.025 0.000 2.224 79 Y HA -0.076 4.477 4.550 0.006 0.000 0.289 79 Y C 1.925 177.807 175.900 -0.030 0.000 1.146 79 Y CA 1.404 59.490 58.100 -0.022 0.000 1.182 79 Y CB -0.906 37.536 38.460 -0.030 0.000 0.983 79 Y HN -0.000 nan 8.280 nan 0.000 0.524 80 V N 1.472 120.772 119.914 -1.023 0.000 2.307 80 V HA -0.264 3.860 4.120 0.007 0.000 0.245 80 V C 2.924 178.868 176.094 -0.251 0.000 1.045 80 V CA 1.830 63.660 62.300 -0.783 0.000 1.024 80 V CB -1.548 29.787 31.823 -0.813 0.000 0.651 80 V HN 0.644 nan 8.190 nan 0.000 0.449 81 A N 0.153 122.883 122.820 -0.151 0.000 1.883 81 A HA -0.198 4.126 4.320 0.007 0.000 0.217 81 A C 2.433 180.053 177.584 0.060 0.000 1.186 81 A CA 2.430 54.497 52.037 0.051 0.000 0.624 81 A CB -0.891 18.127 19.000 0.031 0.000 0.822 81 A HN 0.582 nan 8.150 nan 0.000 0.444 82 A N -0.293 122.539 122.820 0.019 0.000 1.877 82 A HA 0.167 4.491 4.320 0.007 0.000 0.216 82 A C 2.518 180.127 177.584 0.041 0.000 1.186 82 A CA 2.171 54.232 52.037 0.041 0.000 0.620 82 A CB -1.082 17.955 19.000 0.061 0.000 0.822 82 A HN 1.154 nan 8.150 nan 0.000 0.443 83 A N -0.546 122.302 122.820 0.047 0.000 1.972 83 A HA -0.111 4.213 4.320 0.007 0.000 0.219 83 A C 2.093 179.709 177.584 0.053 0.000 1.169 83 A CA 1.436 53.517 52.037 0.075 0.000 0.635 83 A CB -0.293 18.776 19.000 0.115 0.000 0.810 83 A HN 0.543 nan 8.150 nan 0.000 0.446 84 R N -1.849 118.668 120.500 0.030 0.000 2.472 84 R HA 0.295 4.639 4.340 0.007 0.000 0.279 84 R C 0.932 177.094 176.300 -0.231 0.000 0.953 84 R CA 0.436 56.530 56.100 -0.009 0.000 1.088 84 R CB 0.289 30.670 30.300 0.136 0.000 1.197 84 R HN 0.612 nan 8.270 nan 0.000 0.536 85 G N 1.020 109.729 108.800 -0.151 0.000 2.147 85 G HA2 -0.301 3.663 3.960 0.007 0.000 0.244 85 G HA3 -0.301 3.663 3.960 0.007 0.000 0.244 85 G C -0.408 174.319 174.900 -0.288 0.000 1.005 85 G CA -0.065 44.913 45.100 -0.204 0.000 0.713 85 G HN 0.266 nan 8.290 nan 0.000 0.515 86 Y N 0.480 120.776 120.300 -0.005 0.000 2.310 86 Y HA 0.540 5.094 4.550 0.006 0.000 0.326 86 Y C 1.170 177.069 175.900 -0.001 0.000 1.151 86 Y CA -0.720 57.376 58.100 -0.006 0.000 1.195 86 Y CB 0.933 39.382 38.460 -0.018 0.000 1.210 86 Y HN 0.028 nan 8.280 nan 0.000 0.483 87 K N 3.266 123.772 120.400 0.177 0.000 2.295 87 K HA 0.426 4.750 4.320 0.007 0.000 0.270 87 K C -0.850 175.821 176.600 0.119 0.000 1.011 87 K CA -0.196 56.163 56.287 0.120 0.000 0.953 87 K CB 0.942 33.506 32.500 0.106 0.000 0.956 87 K HN 0.649 nan 8.250 nan 0.000 0.477 88 I N 0.723 121.340 120.570 0.079 0.000 2.607 88 I HA 0.169 4.343 4.170 0.007 0.000 0.290 88 I C -1.230 174.907 176.117 0.033 0.000 1.129 88 I CA -0.299 61.031 61.300 0.049 0.000 1.042 88 I CB 2.355 40.366 38.000 0.018 0.000 1.242 88 I HN 0.443 nan 8.210 nan 0.000 0.421 89 T N 7.889 122.453 114.554 0.016 0.000 2.771 89 T HA 0.573 4.927 4.350 0.007 0.000 0.281 89 T C -0.558 174.124 174.700 -0.030 0.000 0.982 89 T CA -0.366 61.725 62.100 -0.014 0.000 0.978 89 T CB 0.971 69.808 68.868 -0.052 0.000 0.930 89 T HN 0.322 nan 8.240 nan 0.000 0.447 90 L N 3.762 124.971 121.223 -0.024 0.000 2.333 90 L HA 0.507 4.851 4.340 0.007 0.000 0.280 90 L C 0.803 177.657 176.870 -0.026 0.000 1.004 90 L CA -1.024 53.801 54.840 -0.024 0.000 0.820 90 L CB 1.922 43.972 42.059 -0.013 0.000 1.247 90 L HN 0.683 nan 8.230 nan 0.000 0.416 91 T N 1.485 116.021 114.554 -0.030 0.000 2.889 91 T HA 0.767 5.121 4.350 0.007 0.000 0.291 91 T C -0.319 174.372 174.700 -0.014 0.000 0.995 91 T CA -0.691 61.393 62.100 -0.027 0.000 1.092 91 T CB 1.334 70.181 68.868 -0.036 0.000 0.954 91 T HN 0.621 nan 8.240 nan 0.000 0.506 92 M N 0.450 120.043 119.600 -0.012 0.000 2.471 92 M HA 0.556 5.040 4.480 0.007 0.000 0.284 92 M C -3.301 172.994 176.300 -0.007 0.000 1.203 92 M CA -2.421 52.876 55.300 -0.006 0.000 0.915 92 M CB 1.761 34.358 32.600 -0.004 0.000 1.734 92 M HN 0.195 nan 8.290 nan 0.000 0.485 93 P HA 0.041 nan 4.420 nan 0.000 0.268 93 P C 0.112 177.408 177.300 -0.006 0.000 1.205 93 P CA 0.071 63.167 63.100 -0.006 0.000 0.771 93 P CB 0.382 32.079 31.700 -0.004 0.000 0.858 94 E N 1.155 121.351 120.200 -0.007 0.000 2.396 94 E HA -0.178 4.176 4.350 0.007 0.000 0.200 94 E C 0.535 177.131 176.600 -0.005 0.000 1.023 94 E CA 1.491 57.888 56.400 -0.006 0.000 0.857 94 E CB -0.819 28.877 29.700 -0.006 0.000 0.775 94 E HN 0.469 nan 8.360 nan 0.000 0.525 95 T N -1.497 113.055 114.554 -0.005 0.000 3.107 95 T HA 0.176 4.530 4.350 0.007 0.000 0.249 95 T C 0.958 175.656 174.700 -0.004 0.000 1.096 95 T CA -0.363 61.734 62.100 -0.004 0.000 1.012 95 T CB 0.001 68.867 68.868 -0.003 0.000 0.977 95 T HN -0.027 nan 8.240 nan 0.000 0.527 96 M N 3.416 123.014 119.600 -0.005 0.000 2.250 96 M HA 0.216 4.700 4.480 0.007 0.000 0.325 96 M C 1.026 177.321 176.300 -0.008 0.000 1.084 96 M CA 0.007 55.304 55.300 -0.006 0.000 1.161 96 M CB 0.518 33.114 32.600 -0.006 0.000 1.481 96 M HN 0.478 nan 8.290 nan 0.000 0.449 97 S N 1.652 117.346 115.700 -0.011 0.000 2.573 97 S HA 0.067 4.541 4.470 0.007 0.000 0.277 97 S C 0.961 175.552 174.600 -0.015 0.000 1.346 97 S CA -0.672 57.521 58.200 -0.013 0.000 1.034 97 S CB 0.631 63.821 63.200 -0.017 0.000 0.879 97 S HN 0.689 nan 8.310 nan 0.000 0.528 98 L N 1.737 122.952 121.223 -0.014 0.000 2.083 98 L HA -0.027 4.317 4.340 0.007 0.000 0.209 98 L C 2.332 179.191 176.870 -0.019 0.000 1.083 98 L CA 1.964 56.795 54.840 -0.015 0.000 0.752 98 L CB -0.971 41.080 42.059 -0.013 0.000 0.899 98 L HN 0.886 nan 8.230 nan 0.000 0.433 99 E N -0.683 119.502 120.200 -0.025 0.000 2.085 99 E HA -0.267 4.087 4.350 0.007 0.000 0.194 99 E C 2.287 178.868 176.600 -0.033 0.000 0.994 99 E CA 1.409 57.789 56.400 -0.034 0.000 0.801 99 E CB -0.181 29.492 29.700 -0.046 0.000 0.743 99 E HN 0.247 nan 8.360 nan 0.000 0.453 100 R N 1.157 121.638 120.500 -0.032 0.000 2.073 100 R HA -0.014 4.330 4.340 0.007 0.000 0.229 100 R C 1.645 177.934 176.300 -0.017 0.000 1.120 100 R CA 1.526 57.609 56.100 -0.028 0.000 0.967 100 R CB -0.069 30.214 30.300 -0.029 0.000 0.862 100 R HN 0.023 nan 8.270 nan 0.000 0.436 101 K N -0.234 120.158 120.400 -0.014 0.000 2.009 101 K HA -0.130 4.194 4.320 0.007 0.000 0.210 101 K C 2.249 178.845 176.600 -0.007 0.000 1.049 101 K CA 1.982 58.264 56.287 -0.009 0.000 0.929 101 K CB -0.197 32.298 32.500 -0.008 0.000 0.714 101 K HN 0.103 nan 8.250 nan 0.000 0.440 102 R N 0.498 120.992 120.500 -0.010 0.000 2.091 102 R HA -0.142 4.202 4.340 0.007 0.000 0.238 102 R C 2.370 178.666 176.300 -0.006 0.000 1.136 102 R CA 1.201 57.296 56.100 -0.009 0.000 0.959 102 R CB -0.488 29.804 30.300 -0.013 0.000 0.856 102 R HN 0.111 nan 8.270 nan 0.000 0.437 103 L N 1.090 122.307 121.223 -0.009 0.000 2.017 103 L HA -0.143 4.200 4.340 0.007 0.000 0.208 103 L C 1.945 178.821 176.870 0.009 0.000 1.073 103 L CA 1.686 56.524 54.840 -0.003 0.000 0.745 103 L CB -0.380 41.673 42.059 -0.011 0.000 0.894 103 L HN 0.145 nan 8.230 nan 0.000 0.432 104 L N -1.764 119.463 121.223 0.006 0.000 2.093 104 L HA -0.253 4.091 4.340 0.007 0.000 0.208 104 L C 2.577 179.455 176.870 0.014 0.000 1.085 104 L CA 1.196 56.043 54.840 0.012 0.000 0.755 104 L CB -0.672 41.390 42.059 0.005 0.000 0.904 104 L HN 0.381 nan 8.230 nan 0.000 0.435 105 C N -0.089 119.216 119.300 0.009 0.000 2.440 105 C HA -0.055 4.409 4.460 0.007 0.000 0.278 105 C C 2.905 177.904 174.990 0.014 0.000 1.295 105 C CA 0.770 59.794 59.018 0.010 0.000 1.738 105 C CB -1.403 26.340 27.740 0.006 0.000 1.987 105 C HN 0.695 nan 8.230 nan 0.000 0.492 106 G N 0.298 109.107 108.800 0.014 0.000 2.442 106 G HA2 -0.187 3.777 3.960 0.007 0.000 0.219 106 G HA3 -0.187 3.777 3.960 0.007 0.000 0.219 106 G C 1.381 176.299 174.900 0.029 0.000 1.141 106 G CA 0.549 45.660 45.100 0.018 0.000 0.763 106 G HN 0.558 nan 8.290 nan 0.000 0.554 107 L N 0.599 121.844 121.223 0.035 0.000 2.610 107 L HA 0.238 4.582 4.340 0.007 0.000 0.232 107 L C 2.005 178.900 176.870 0.041 0.000 1.149 107 L CA 0.420 55.289 54.840 0.049 0.000 0.872 107 L CB -0.054 42.043 42.059 0.063 0.000 0.992 107 L HN 0.385 nan 8.230 nan 0.000 0.447 108 G N -0.281 108.538 108.800 0.031 0.000 2.143 108 G HA2 -0.250 3.714 3.960 0.007 0.000 0.249 108 G HA3 -0.250 3.714 3.960 0.007 0.000 0.249 108 G C 0.277 175.193 174.900 0.027 0.000 0.981 108 G CA 0.059 45.176 45.100 0.029 0.000 0.665 108 G HN 0.105 nan 8.290 nan 0.000 0.528 109 V N 0.715 120.643 119.914 0.023 0.000 2.655 109 V HA 0.220 4.344 4.120 0.007 0.000 0.300 109 V C 1.026 177.129 176.094 0.016 0.000 1.044 109 V CA 0.277 62.589 62.300 0.018 0.000 1.095 109 V CB 1.328 33.158 31.823 0.012 0.000 0.952 109 V HN 0.511 nan 8.190 nan 0.000 0.485 110 N N 5.134 123.844 118.700 0.018 0.000 2.421 110 N HA 0.143 4.886 4.740 0.007 0.000 0.260 110 N C -0.590 174.921 175.510 0.002 0.000 1.173 110 N CA 0.031 53.089 53.050 0.013 0.000 0.960 110 N CB 0.018 38.519 38.487 0.022 0.000 1.273 110 N HN 0.661 nan 8.380 nan 0.000 0.497 111 L N 3.588 124.811 121.223 0.000 0.000 2.313 111 L HA 0.271 4.615 4.340 0.007 0.000 0.282 111 L C -0.427 176.437 176.870 -0.010 0.000 1.092 111 L CA -0.668 54.169 54.840 -0.006 0.000 0.831 111 L CB 0.944 43.001 42.059 -0.004 0.000 1.159 111 L HN 0.272 nan 8.230 nan 0.000 0.442 112 V N 6.209 126.112 119.914 -0.018 0.000 2.313 112 V HA 0.284 4.408 4.120 0.007 0.000 0.278 112 V C 0.328 176.410 176.094 -0.019 0.000 1.017 112 V CA -0.509 61.778 62.300 -0.022 0.000 0.823 112 V CB 1.471 33.273 31.823 -0.035 0.000 1.010 112 V HN 0.524 nan 8.190 nan 0.000 0.443 113 L N 5.622 126.836 121.223 -0.014 0.000 2.319 113 L HA 0.441 4.785 4.340 0.007 0.000 0.280 113 L C 0.943 177.804 176.870 -0.014 0.000 1.099 113 L CA 0.015 54.848 54.840 -0.012 0.000 0.828 113 L CB 1.256 43.309 42.059 -0.009 0.000 1.150 113 L HN 0.753 nan 8.230 nan 0.000 0.442 114 T N -0.934 113.611 114.554 -0.014 0.000 2.923 114 T HA 0.261 4.615 4.350 0.007 0.000 0.281 114 T C -0.114 174.580 174.700 -0.011 0.000 0.995 114 T CA -0.935 61.157 62.100 -0.014 0.000 0.985 114 T CB 1.542 70.400 68.868 -0.017 0.000 1.114 114 T HN 0.550 nan 8.240 nan 0.000 0.548 115 E N -0.173 120.021 120.200 -0.012 0.000 2.366 115 E HA 0.268 4.622 4.350 0.007 0.000 0.266 115 E C 1.520 178.115 176.600 -0.009 0.000 1.015 115 E CA -0.010 56.384 56.400 -0.010 0.000 0.906 115 E CB 0.129 29.823 29.700 -0.010 0.000 0.979 115 E HN 0.834 nan 8.360 nan 0.000 0.443 116 G N 3.996 112.792 108.800 -0.007 0.000 2.469 116 G HA2 -0.351 3.613 3.960 0.007 0.000 0.219 116 G HA3 -0.351 3.613 3.960 0.007 0.000 0.219 116 G C 1.366 176.262 174.900 -0.006 0.000 1.150 116 G CA 0.838 45.934 45.100 -0.006 0.000 0.763 116 G HN 0.665 nan 8.290 nan 0.000 0.561 117 A N 0.416 123.232 122.820 -0.007 0.000 2.019 117 A HA 0.002 4.326 4.320 0.007 0.000 0.219 117 A C 2.235 179.814 177.584 -0.008 0.000 1.164 117 A CA 1.838 53.871 52.037 -0.007 0.000 0.644 117 A CB -0.232 18.764 19.000 -0.007 0.000 0.805 117 A HN 0.433 nan 8.150 nan 0.000 0.449 118 K N -1.145 119.249 120.400 -0.009 0.000 2.393 118 K HA 0.295 4.619 4.320 0.007 0.000 0.193 118 K C 1.316 177.910 176.600 -0.011 0.000 1.026 118 K CA 0.305 56.585 56.287 -0.012 0.000 1.064 118 K CB -0.042 32.450 32.500 -0.014 0.000 0.833 118 K HN 0.551 nan 8.250 nan 0.000 0.521 119 G N 2.134 110.929 108.800 -0.009 0.000 2.582 119 G HA2 -0.363 3.601 3.960 0.007 0.000 0.288 119 G HA3 -0.363 3.601 3.960 0.007 0.000 0.288 119 G C 0.739 175.635 174.900 -0.006 0.000 1.247 119 G CA 0.299 45.395 45.100 -0.006 0.000 0.972 119 G HN 0.013 nan 8.290 nan 0.000 0.557 120 M N -0.327 119.271 119.600 -0.002 0.000 2.229 120 M HA 0.006 4.490 4.480 0.007 0.000 0.264 120 M C 2.352 178.647 176.300 -0.009 0.000 1.063 120 M CA 2.165 57.466 55.300 0.002 0.000 1.114 120 M CB -1.104 31.504 32.600 0.013 0.000 1.387 120 M HN 0.549 nan 8.290 nan 0.000 0.420 121 K N 0.425 120.815 120.400 -0.017 0.000 2.063 121 K HA -0.065 4.259 4.320 0.007 0.000 0.208 121 K C 1.944 178.529 176.600 -0.025 0.000 1.048 121 K CA 1.835 58.106 56.287 -0.027 0.000 0.928 121 K CB -1.088 31.394 32.500 -0.031 0.000 0.713 121 K HN 0.351 nan 8.250 nan 0.000 0.442 122 G N -0.186 108.602 108.800 -0.020 0.000 2.440 122 G HA2 -0.244 3.720 3.960 0.007 0.000 0.218 122 G HA3 -0.244 3.720 3.960 0.007 0.000 0.218 122 G C 1.627 176.514 174.900 -0.021 0.000 1.154 122 G CA 1.149 46.238 45.100 -0.020 0.000 0.767 122 G HN 0.443 nan 8.290 nan 0.000 0.552 123 A N 0.624 123.434 122.820 -0.017 0.000 1.898 123 A HA 0.093 4.417 4.320 0.007 0.000 0.216 123 A C 2.400 179.971 177.584 -0.020 0.000 1.181 123 A CA 1.209 53.236 52.037 -0.017 0.000 0.620 123 A CB -0.312 18.683 19.000 -0.008 0.000 0.819 123 A HN 0.383 nan 8.150 nan 0.000 0.442 124 I N -0.345 120.214 120.570 -0.018 0.000 2.252 124 I HA -0.248 3.925 4.170 0.007 0.000 0.245 124 I C 2.942 179.040 176.117 -0.031 0.000 1.102 124 I CA 0.976 62.263 61.300 -0.021 0.000 1.385 124 I CB -0.310 37.675 38.000 -0.025 0.000 1.064 124 I HN 0.357 nan 8.210 nan 0.000 0.414 125 A N 0.757 123.557 122.820 -0.032 0.000 1.898 125 A HA -0.248 4.076 4.320 0.007 0.000 0.216 125 A C 2.278 179.839 177.584 -0.038 0.000 1.181 125 A CA 1.871 53.888 52.037 -0.034 0.000 0.620 125 A CB -0.447 18.534 19.000 -0.031 0.000 0.819 125 A HN 0.228 nan 8.150 nan 0.000 0.442 126 K N 0.250 120.627 120.400 -0.038 0.000 2.063 126 K HA -0.071 4.253 4.320 0.007 0.000 0.208 126 K C 2.004 178.563 176.600 -0.068 0.000 1.048 126 K CA 1.750 58.009 56.287 -0.048 0.000 0.928 126 K CB -0.569 31.905 32.500 -0.042 0.000 0.713 126 K HN 0.346 nan 8.250 nan 0.000 0.442 127 A N 0.708 123.489 122.820 -0.065 0.000 1.877 127 A HA -0.194 4.130 4.320 0.007 0.000 0.216 127 A C 2.021 179.555 177.584 -0.085 0.000 1.186 127 A CA 1.930 53.917 52.037 -0.083 0.000 0.620 127 A CB -0.622 18.344 19.000 -0.057 0.000 0.822 127 A HN 0.509 nan 8.150 nan 0.000 0.443 128 E N -0.732 119.435 120.200 -0.056 0.000 2.110 128 E HA -0.214 4.139 4.350 0.007 0.000 0.193 128 E C 2.088 178.662 176.600 -0.044 0.000 0.988 128 E CA 1.147 57.522 56.400 -0.042 0.000 0.804 128 E CB -0.103 29.578 29.700 -0.032 0.000 0.745 128 E HN 0.812 nan 8.360 nan 0.000 0.458 129 E N 1.034 121.204 120.200 -0.050 0.000 2.028 129 E HA -0.202 4.152 4.350 0.007 0.000 0.191 129 E C 2.154 178.717 176.600 -0.062 0.000 0.988 129 E CA 0.865 57.239 56.400 -0.044 0.000 0.799 129 E CB -0.076 29.599 29.700 -0.042 0.000 0.755 129 E HN 0.212 nan 8.360 nan 0.000 0.447 130 I N 0.933 121.430 120.570 -0.121 0.000 2.151 130 I HA -0.321 3.853 4.170 0.007 0.000 0.243 130 I C 2.542 178.517 176.117 -0.237 0.000 1.080 130 I CA 1.137 62.295 61.300 -0.236 0.000 1.339 130 I CB -0.296 37.477 38.000 -0.378 0.000 1.039 130 I HN 0.081 nan 8.210 nan 0.000 0.409 131 V N 0.919 120.738 119.914 -0.158 0.000 2.295 131 V HA -0.294 3.830 4.120 0.007 0.000 0.246 131 V C 2.717 178.869 176.094 0.097 0.000 1.049 131 V CA 1.945 64.256 62.300 0.019 0.000 1.024 131 V CB -1.094 30.739 31.823 0.017 0.000 0.648 131 V HN 0.521 nan 8.190 nan 0.000 0.447 132 A N 0.837 123.679 122.820 0.036 0.000 1.940 132 A HA -0.255 4.069 4.320 0.007 0.000 0.219 132 A C 2.565 180.185 177.584 0.059 0.000 1.176 132 A CA 2.405 54.466 52.037 0.039 0.000 0.631 132 A CB -0.840 18.168 19.000 0.013 0.000 0.814 132 A HN 0.713 nan 8.150 nan 0.000 0.446 133 S N -1.327 114.416 115.700 0.071 0.000 2.419 133 S HA -0.124 4.350 4.470 0.007 0.000 0.233 133 S C 0.593 175.266 174.600 0.122 0.000 1.016 133 S CA 1.472 59.725 58.200 0.088 0.000 0.974 133 S CB -0.093 63.160 63.200 0.087 0.000 0.786 133 S HN 0.475 nan 8.310 nan 0.000 0.492 134 D N 0.304 120.816 120.400 0.187 0.000 2.752 134 D HA 0.354 4.997 4.640 0.007 0.000 0.242 134 D C -2.590 173.775 176.300 0.109 0.000 1.295 134 D CA -1.681 52.385 54.000 0.110 0.000 0.846 134 D CB 1.166 41.992 40.800 0.043 0.000 1.454 134 D HN -0.047 nan 8.370 nan 0.000 0.535 135 P HA -0.153 nan 4.420 nan 0.000 0.218 135 P C 1.351 178.668 177.300 0.029 0.000 1.146 135 P CA 1.182 64.326 63.100 0.074 0.000 0.813 135 P CB 0.231 31.957 31.700 0.045 0.000 0.778 136 S N -1.507 114.185 115.700 -0.014 0.000 2.527 136 S HA -0.018 4.456 4.470 0.007 0.000 0.222 136 S C 2.011 176.552 174.600 -0.098 0.000 0.985 136 S CA 0.210 58.386 58.200 -0.040 0.000 0.921 136 S CB -0.544 62.636 63.200 -0.035 0.000 0.772 136 S HN 0.060 nan 8.310 nan 0.000 0.529 137 R N -0.681 119.696 120.500 -0.205 0.000 2.156 137 R HA 0.251 4.595 4.340 0.007 0.000 0.207 137 R C -0.642 175.387 176.300 -0.451 0.000 1.040 137 R CA 0.439 56.281 56.100 -0.430 0.000 1.013 137 R CB 0.174 30.011 30.300 -0.773 0.000 0.931 137 R HN 0.432 nan 8.270 nan 0.000 0.465 138 Y N -0.751 119.547 120.300 -0.002 0.000 2.468 138 Y HA 0.519 5.072 4.550 0.006 0.000 0.342 138 Y C -0.627 175.260 175.900 -0.022 0.000 1.021 138 Y CA -1.170 56.923 58.100 -0.011 0.000 1.079 138 Y CB 2.253 40.707 38.460 -0.010 0.000 1.226 138 Y HN -0.352 nan 8.280 nan 0.000 0.460 139 V N 4.291 124.289 119.914 0.141 0.000 2.638 139 V HA 0.431 4.554 4.120 0.007 0.000 0.306 139 V C -0.748 175.356 176.094 0.016 0.000 1.052 139 V CA -0.917 61.408 62.300 0.042 0.000 0.885 139 V CB 1.965 33.776 31.823 -0.021 0.000 0.999 139 V HN 0.819 nan 8.190 nan 0.000 0.424 140 M N 4.613 124.216 119.600 0.006 0.000 2.227 140 M HA 0.501 4.985 4.480 0.007 0.000 0.335 140 M C -0.093 176.197 176.300 -0.015 0.000 1.053 140 M CA -0.411 54.884 55.300 -0.008 0.000 0.973 140 M CB 1.518 34.117 32.600 -0.001 0.000 1.623 140 M HN 0.616 nan 8.290 nan 0.000 0.434 141 L N 2.906 124.111 121.223 -0.030 0.000 2.477 141 L HA 0.204 4.548 4.340 0.007 0.000 0.220 141 L C 0.226 177.088 176.870 -0.014 0.000 1.106 141 L CA 0.175 54.992 54.840 -0.039 0.000 0.851 141 L CB -0.167 41.845 42.059 -0.078 0.000 0.994 141 L HN 0.736 nan 8.230 nan 0.000 0.462 142 K N 1.164 121.571 120.400 0.012 0.000 3.939 142 K HA -0.254 4.070 4.320 0.007 0.000 0.281 142 K C 1.167 177.802 176.600 0.059 0.000 0.981 142 K CA 0.568 56.891 56.287 0.060 0.000 0.833 142 K CB -0.998 31.538 32.500 0.061 0.000 1.501 142 K HN 0.500 nan 8.250 nan 0.000 0.445 143 Q N -0.130 119.677 119.800 0.011 0.000 2.248 143 Q HA -0.213 4.131 4.340 0.007 0.000 0.208 143 Q C 1.203 177.127 176.000 -0.128 0.000 0.984 143 Q CA 1.903 57.646 55.803 -0.100 0.000 0.875 143 Q CB -0.239 28.369 28.738 -0.218 0.000 0.910 143 Q HN 0.598 nan 8.270 nan 0.000 0.433 144 F N 1.853 121.846 119.950 0.071 0.000 2.407 144 F HA -0.029 4.503 4.527 0.007 0.000 0.299 144 F C 2.015 177.870 175.800 0.092 0.000 1.097 144 F CA 1.421 59.488 58.000 0.111 0.000 1.422 144 F CB 0.159 39.291 39.000 0.220 0.000 1.067 144 F HN 0.365 nan 8.300 nan 0.000 0.539 145 E N -1.577 118.747 120.200 0.207 0.000 2.541 145 E HA 0.039 4.393 4.350 0.007 0.000 0.219 145 E C 0.327 176.970 176.600 0.072 0.000 0.922 145 E CA -0.213 56.266 56.400 0.131 0.000 1.095 145 E CB -0.299 29.471 29.700 0.116 0.000 1.112 145 E HN 0.029 nan 8.360 nan 0.000 0.516 146 N N 3.180 121.909 118.700 0.048 0.000 2.431 146 N HA 0.035 4.779 4.740 0.007 0.000 0.265 146 N C -1.484 174.035 175.510 0.016 0.000 1.184 146 N CA -1.738 51.324 53.050 0.020 0.000 0.943 146 N CB 1.326 39.811 38.487 -0.003 0.000 1.080 146 N HN -0.019 nan 8.380 nan 0.000 0.477 147 P HA -0.080 nan 4.420 nan 0.000 0.225 147 P C 0.686 177.994 177.300 0.013 0.000 1.148 147 P CA 0.682 63.794 63.100 0.021 0.000 0.779 147 P CB 0.119 31.832 31.700 0.021 0.000 0.780 148 A N 0.167 122.988 122.820 0.002 0.000 2.125 148 A HA -0.205 4.119 4.320 0.007 0.000 0.219 148 A C 2.273 179.837 177.584 -0.034 0.000 1.156 148 A CA 1.524 53.557 52.037 -0.008 0.000 0.671 148 A CB -1.344 17.646 19.000 -0.015 0.000 0.794 148 A HN 0.188 nan 8.150 nan 0.000 0.459 149 N N 0.776 119.459 118.700 -0.029 0.000 2.047 149 N HA -0.086 4.658 4.740 0.007 0.000 0.193 149 N C -0.863 174.673 175.510 0.043 0.000 1.055 149 N CA 1.845 54.879 53.050 -0.026 0.000 0.847 149 N CB -1.037 37.436 38.487 -0.024 0.000 1.038 149 N HN 0.249 nan 8.380 nan 0.000 0.427 150 P HA -0.100 nan 4.420 nan 0.000 0.220 150 P C 1.294 178.649 177.300 0.091 0.000 1.148 150 P CA 1.287 64.468 63.100 0.135 0.000 0.803 150 P CB -0.015 31.731 31.700 0.077 0.000 0.782 151 Q N 0.109 119.932 119.800 0.038 0.000 2.096 151 Q HA -0.160 4.184 4.340 0.007 0.000 0.204 151 Q C 2.049 178.057 176.000 0.014 0.000 0.982 151 Q CA 1.291 57.111 55.803 0.027 0.000 0.850 151 Q CB -1.368 27.384 28.738 0.024 0.000 0.901 151 Q HN 0.108 nan 8.270 nan 0.000 0.422 152 I N 0.118 120.660 120.570 -0.047 0.000 2.361 152 I HA -0.260 3.914 4.170 0.007 0.000 0.251 152 I C 1.767 177.809 176.117 -0.126 0.000 1.133 152 I CA 1.604 62.846 61.300 -0.097 0.000 1.413 152 I CB -0.333 37.553 38.000 -0.191 0.000 1.073 152 I HN 0.337 nan 8.210 nan 0.000 0.424 153 H N -0.269 118.819 119.070 0.030 0.000 2.395 153 H HA -0.056 4.503 4.556 0.006 0.000 0.299 153 H C 2.296 177.654 175.328 0.050 0.000 1.070 153 H CA 1.351 57.419 56.048 0.035 0.000 1.356 153 H CB -0.274 29.498 29.762 0.017 0.000 1.401 153 H HN 0.343 nan 8.280 nan 0.000 0.524 154 R N 1.180 121.766 120.500 0.143 0.000 2.096 154 R HA -0.110 4.234 4.340 0.007 0.000 0.235 154 R C 1.713 178.061 176.300 0.080 0.000 1.127 154 R CA 1.349 57.503 56.100 0.090 0.000 0.968 154 R CB 0.190 30.515 30.300 0.042 0.000 0.861 154 R HN 0.395 nan 8.270 nan 0.000 0.440 155 E N -1.430 118.814 120.200 0.074 0.000 2.230 155 E HA -0.062 4.292 4.350 0.007 0.000 0.192 155 E C 1.372 178.039 176.600 0.111 0.000 0.987 155 E CA 1.435 57.882 56.400 0.078 0.000 0.841 155 E CB 0.538 30.281 29.700 0.072 0.000 0.783 155 E HN 0.529 nan 8.360 nan 0.000 0.481 156 T N -3.418 111.204 114.554 0.114 0.000 3.321 156 T HA 0.014 4.368 4.350 0.007 0.000 0.251 156 T C 2.099 176.883 174.700 0.139 0.000 0.999 156 T CA 0.531 62.703 62.100 0.121 0.000 1.186 156 T CB -0.404 68.521 68.868 0.095 0.000 1.163 156 T HN -0.141 nan 8.240 nan 0.000 0.399 157 T N 1.948 116.594 114.554 0.153 0.000 2.652 157 T HA 0.053 4.407 4.350 0.007 0.000 0.267 157 T C 2.192 176.992 174.700 0.166 0.000 1.039 157 T CA 1.728 63.935 62.100 0.177 0.000 1.153 157 T CB -1.232 67.815 68.868 0.298 0.000 0.863 157 T HN 0.599 nan 8.240 nan 0.000 0.428 158 G N 2.504 111.417 108.800 0.189 0.000 2.453 158 G HA2 -0.136 3.828 3.960 0.007 0.000 0.215 158 G HA3 -0.136 3.828 3.960 0.007 0.000 0.215 158 G C -0.665 174.398 174.900 0.272 0.000 1.201 158 G CA 0.672 45.899 45.100 0.212 0.000 0.784 158 G HN 0.407 nan 8.290 nan 0.000 0.545 159 P HA -0.033 nan 4.420 nan 0.000 0.216 159 P C 1.588 179.002 177.300 0.190 0.000 1.150 159 P CA 1.332 64.637 63.100 0.342 0.000 0.837 159 P CB 0.002 31.924 31.700 0.370 0.000 0.786 160 E N -0.619 119.673 120.200 0.152 0.000 2.085 160 E HA -0.175 4.179 4.350 0.007 0.000 0.194 160 E C 1.959 178.599 176.600 0.067 0.000 0.994 160 E CA 1.029 57.487 56.400 0.097 0.000 0.801 160 E CB -0.612 29.139 29.700 0.086 0.000 0.743 160 E HN 0.261 nan 8.360 nan 0.000 0.453 161 I N 0.449 121.072 120.570 0.088 0.000 2.226 161 I HA -0.270 3.904 4.170 0.007 0.000 0.245 161 I C 2.396 178.536 176.117 0.038 0.000 1.100 161 I CA 1.005 62.342 61.300 0.061 0.000 1.374 161 I CB -0.387 37.666 38.000 0.088 0.000 1.057 161 I HN 0.383 nan 8.210 nan 0.000 0.413 162 W N 2.640 123.840 121.300 -0.168 0.000 2.333 162 W HA -0.256 4.405 4.660 0.002 0.000 0.316 162 W C 2.389 178.745 176.519 -0.273 0.000 1.215 162 W CA 1.695 58.837 57.345 -0.339 0.000 1.278 162 W CB -0.102 28.842 29.460 -0.860 0.000 1.154 162 W HN 0.068 nan 8.180 nan 0.000 0.486 163 K N -0.197 120.128 120.400 -0.125 0.000 2.025 163 K HA -0.174 4.149 4.320 0.007 0.000 0.207 163 K C 1.427 177.930 176.600 -0.161 0.000 1.049 163 K CA 1.879 58.078 56.287 -0.147 0.000 0.933 163 K CB -0.435 32.061 32.500 -0.006 0.000 0.714 163 K HN -0.073 nan 8.250 nan 0.000 0.438 164 D N -0.168 120.170 120.400 -0.104 0.000 2.312 164 D HA -0.085 4.559 4.640 0.007 0.000 0.211 164 D C 1.581 177.805 176.300 -0.126 0.000 0.964 164 D CA 1.233 55.181 54.000 -0.087 0.000 0.877 164 D CB -0.013 40.761 40.800 -0.043 0.000 0.924 164 D HN 0.344 nan 8.370 nan 0.000 0.515 165 T N -2.955 111.486 114.554 -0.189 0.000 3.086 165 T HA 0.035 4.389 4.350 0.007 0.000 0.250 165 T C 0.144 174.653 174.700 -0.318 0.000 1.074 165 T CA -0.265 61.704 62.100 -0.218 0.000 0.988 165 T CB 0.280 69.032 68.868 -0.194 0.000 0.988 165 T HN -0.208 nan 8.240 nan 0.000 0.530 166 D N 1.420 121.590 120.400 -0.383 0.000 2.772 166 D HA -0.160 4.484 4.640 0.007 0.000 0.233 166 D C 1.268 177.154 176.300 -0.689 0.000 1.143 166 D CA 1.424 55.164 54.000 -0.433 0.000 0.700 166 D CB -1.767 38.882 40.800 -0.251 0.000 1.076 166 D HN 0.917 nan 8.370 nan 0.000 0.430 167 G N -0.295 107.758 108.800 -1.244 0.000 2.166 167 G HA2 -0.447 3.517 3.960 0.007 0.000 0.260 167 G HA3 -0.447 3.517 3.960 0.007 0.000 0.260 167 G C 1.066 175.505 174.900 -0.767 0.000 0.986 167 G CA 1.025 45.037 45.100 -1.813 0.000 0.683 167 G HN 0.524 nan 8.290 nan 0.000 0.527 168 K N -0.487 119.647 120.400 -0.443 0.000 2.418 168 K HA 0.281 4.605 4.320 0.007 0.000 0.195 168 K C 1.463 177.999 176.600 -0.106 0.000 1.035 168 K CA 0.378 56.541 56.287 -0.206 0.000 1.003 168 K CB 0.557 32.963 32.500 -0.157 0.000 0.793 168 K HN 0.410 nan 8.250 nan 0.000 0.494 169 V N 2.698 122.548 119.914 -0.107 0.000 2.625 169 V HA -0.146 3.978 4.120 0.007 0.000 0.305 169 V C 0.291 176.422 176.094 0.062 0.000 1.055 169 V CA 1.011 63.310 62.300 -0.002 0.000 1.209 169 V CB 0.421 32.271 31.823 0.045 0.000 0.877 169 V HN 0.261 nan 8.190 nan 0.000 0.489 170 D N 4.327 124.766 120.400 0.064 0.000 2.455 170 D HA 0.209 4.852 4.640 0.007 0.000 0.228 170 D C -0.185 176.180 176.300 0.108 0.000 1.070 170 D CA 0.652 54.713 54.000 0.102 0.000 0.881 170 D CB 1.150 42.021 40.800 0.117 0.000 1.087 170 D HN 0.449 nan 8.370 nan 0.000 0.498 171 V N 1.401 121.351 119.914 0.059 0.000 2.808 171 V HA 0.349 4.473 4.120 0.007 0.000 0.308 171 V C -0.423 175.661 176.094 -0.016 0.000 1.099 171 V CA -0.858 61.447 62.300 0.009 0.000 0.920 171 V CB 2.944 34.703 31.823 -0.105 0.000 1.014 171 V HN -0.279 nan 8.190 nan 0.000 0.425 172 V N 4.632 124.537 119.914 -0.015 0.000 2.448 172 V HA 0.590 4.714 4.120 0.007 0.000 0.295 172 V C -0.438 175.622 176.094 -0.057 0.000 1.025 172 V CA -0.584 61.701 62.300 -0.026 0.000 0.859 172 V CB 2.057 33.881 31.823 0.003 0.000 0.988 172 V HN 0.627 nan 8.190 nan 0.000 0.431 173 V N 3.878 123.747 119.914 -0.074 0.000 2.409 173 V HA 0.904 5.028 4.120 0.007 0.000 0.291 173 V C 0.074 176.119 176.094 -0.082 0.000 1.020 173 V CA -0.352 61.894 62.300 -0.089 0.000 0.848 173 V CB 1.555 33.310 31.823 -0.113 0.000 0.990 173 V HN 1.031 nan 8.190 nan 0.000 0.430 174 A N 3.457 126.229 122.820 -0.080 0.000 2.437 174 A HA 0.800 5.124 4.320 0.007 0.000 0.293 174 A C 0.089 177.624 177.584 -0.083 0.000 1.038 174 A CA -0.095 51.892 52.037 -0.085 0.000 0.708 174 A CB 1.393 20.337 19.000 -0.093 0.000 1.251 174 A HN 1.112 nan 8.150 nan 0.000 0.409 175 G N 0.343 109.094 108.800 -0.082 0.000 2.491 175 G HA2 0.471 4.435 3.960 0.007 0.000 0.238 175 G HA3 0.471 4.435 3.960 0.007 0.000 0.238 175 G C -0.326 174.528 174.900 -0.076 0.000 1.277 175 G CA -0.057 44.997 45.100 -0.077 0.000 0.851 175 G HN 1.035 nan 8.290 nan 0.000 0.573 176 V N 2.598 122.468 119.914 -0.072 0.000 2.347 176 V HA 0.563 4.687 4.120 0.007 0.000 0.280 176 V C 1.038 177.099 176.094 -0.055 0.000 1.021 176 V CA 0.445 62.704 62.300 -0.069 0.000 0.847 176 V CB 0.913 32.695 31.823 -0.068 0.000 0.990 176 V HN 0.969 nan 8.190 nan 0.000 0.444 177 G N 3.071 111.843 108.800 -0.047 0.000 2.598 177 G HA2 0.014 3.978 3.960 0.007 0.000 0.225 177 G HA3 0.014 3.978 3.960 0.007 0.000 0.225 177 G C 1.406 176.307 174.900 0.002 0.000 1.631 177 G CA 0.954 46.048 45.100 -0.009 0.000 0.821 177 G HN 0.647 nan 8.290 nan 0.000 0.610 178 T N -1.982 112.477 114.554 -0.158 0.000 3.055 178 T HA 0.323 4.677 4.350 0.007 0.000 0.265 178 T C 2.039 176.715 174.700 -0.039 0.000 1.111 178 T CA 1.218 63.195 62.100 -0.205 0.000 1.118 178 T CB -0.016 68.614 68.868 -0.397 0.000 0.909 178 T HN 1.688 nan 8.240 nan 0.000 0.501 179 G N 0.367 109.133 108.800 -0.056 0.000 2.234 179 G HA2 -0.249 3.715 3.960 0.007 0.000 0.260 179 G HA3 -0.249 3.715 3.960 0.007 0.000 0.260 179 G C 1.245 176.115 174.900 -0.050 0.000 0.987 179 G CA 0.185 45.259 45.100 -0.044 0.000 0.625 179 G HN 0.949 nan 8.290 nan 0.000 0.532 180 G N 0.622 109.396 108.800 -0.044 0.000 2.469 180 G HA2 -0.044 3.920 3.960 0.007 0.000 0.219 180 G HA3 -0.044 3.920 3.960 0.007 0.000 0.219 180 G C 1.958 176.803 174.900 -0.091 0.000 1.150 180 G CA 2.228 47.340 45.100 0.021 0.000 0.763 180 G HN 0.857 nan 8.290 nan 0.000 0.561 181 S N 0.305 115.769 115.700 -0.393 0.000 2.343 181 S HA -0.105 4.369 4.470 0.007 0.000 0.219 181 S C 2.230 176.652 174.600 -0.296 0.000 1.033 181 S CA 1.097 58.854 58.200 -0.738 0.000 1.014 181 S CB -0.342 62.504 63.200 -0.590 0.000 0.915 181 S HN 0.386 nan 8.310 nan 0.000 0.435 182 I N 1.281 121.749 120.570 -0.171 0.000 2.286 182 I HA -0.223 3.951 4.170 0.007 0.000 0.248 182 I C 2.192 178.281 176.117 -0.045 0.000 1.115 182 I CA 1.285 62.532 61.300 -0.089 0.000 1.392 182 I CB -0.354 37.606 38.000 -0.068 0.000 1.065 182 I HN 0.247 nan 8.210 nan 0.000 0.418 183 T N 0.260 114.792 114.554 -0.036 0.000 2.674 183 T HA -0.115 4.239 4.350 0.007 0.000 0.265 183 T C 1.680 176.393 174.700 0.021 0.000 1.039 183 T CA 1.524 63.623 62.100 -0.001 0.000 1.150 183 T CB -0.887 67.988 68.868 0.011 0.000 0.864 183 T HN 0.610 nan 8.240 nan 0.000 0.427 184 G N 0.958 109.787 108.800 0.047 0.000 2.404 184 G HA2 -0.106 3.858 3.960 0.007 0.000 0.215 184 G HA3 -0.106 3.858 3.960 0.007 0.000 0.215 184 G C 1.575 176.528 174.900 0.089 0.000 1.174 184 G CA 0.459 45.617 45.100 0.097 0.000 0.780 184 G HN 0.478 nan 8.290 nan 0.000 0.537 185 I N 1.012 121.624 120.570 0.069 0.000 2.179 185 I HA -0.180 3.994 4.170 0.007 0.000 0.242 185 I C 3.017 179.177 176.117 0.071 0.000 1.088 185 I CA 1.205 62.551 61.300 0.077 0.000 1.357 185 I CB -0.148 37.873 38.000 0.035 0.000 1.051 185 I HN 0.096 nan 8.210 nan 0.000 0.409 186 S N 0.224 115.948 115.700 0.040 0.000 2.368 186 S HA -0.119 4.355 4.470 0.007 0.000 0.224 186 S C 2.054 176.672 174.600 0.029 0.000 1.029 186 S CA 1.080 59.302 58.200 0.037 0.000 0.988 186 S CB -0.226 62.987 63.200 0.020 0.000 0.838 186 S HN 0.350 nan 8.310 nan 0.000 0.462 187 R N 1.182 121.693 120.500 0.018 0.000 2.081 187 R HA -0.005 4.339 4.340 0.007 0.000 0.235 187 R C 2.603 178.883 176.300 -0.033 0.000 1.131 187 R CA 1.181 57.277 56.100 -0.007 0.000 0.960 187 R CB -0.529 29.767 30.300 -0.007 0.000 0.856 187 R HN 0.395 nan 8.270 nan 0.000 0.436 188 A N 1.362 124.182 122.820 -0.001 0.000 1.859 188 A HA -0.194 4.130 4.320 0.007 0.000 0.217 188 A C 2.154 179.746 177.584 0.013 0.000 1.198 188 A CA 1.535 53.562 52.037 -0.016 0.000 0.629 188 A CB -0.571 18.507 19.000 0.130 0.000 0.830 188 A HN 0.199 nan 8.150 nan 0.000 0.446 189 I N -0.984 119.660 120.570 0.123 0.000 2.286 189 I HA -0.200 3.974 4.170 0.007 0.000 0.245 189 I C 2.441 178.565 176.117 0.011 0.000 1.104 189 I CA 1.464 62.846 61.300 0.137 0.000 1.397 189 I CB -0.223 37.899 38.000 0.202 0.000 1.072 189 I HN 0.269 nan 8.210 nan 0.000 0.417 190 K N 0.457 120.863 120.400 0.009 0.000 2.116 190 K HA 0.031 4.355 4.320 0.007 0.000 0.203 190 K C 1.940 178.507 176.600 -0.054 0.000 1.052 190 K CA 1.070 57.354 56.287 -0.006 0.000 0.952 190 K CB 0.139 32.646 32.500 0.011 0.000 0.729 190 K HN 0.274 nan 8.250 nan 0.000 0.446 191 L N 0.191 121.360 121.223 -0.090 0.000 2.347 191 L HA 0.006 4.350 4.340 0.007 0.000 0.196 191 L C 1.577 178.323 176.870 -0.207 0.000 1.072 191 L CA 0.491 55.262 54.840 -0.115 0.000 0.817 191 L CB -0.244 41.761 42.059 -0.090 0.000 1.029 191 L HN 0.021 nan 8.230 nan 0.000 0.478 192 D N 0.343 120.542 120.400 -0.335 0.000 2.149 192 D HA -0.086 4.558 4.640 0.007 0.000 0.201 192 D C 1.841 177.680 176.300 -0.767 0.000 0.972 192 D CA 1.486 55.132 54.000 -0.589 0.000 0.835 192 D CB 0.067 40.385 40.800 -0.803 0.000 0.966 192 D HN 0.229 nan 8.370 nan 0.000 0.476 193 F N -0.355 119.333 119.950 -0.437 0.000 2.721 193 F HA 0.309 4.839 4.527 0.004 0.000 0.301 193 F C 1.835 177.353 175.800 -0.471 0.000 1.096 193 F CA 0.203 57.769 58.000 -0.723 0.000 1.308 193 F CB 0.153 38.132 39.000 -1.701 0.000 1.086 193 F HN -0.005 nan 8.300 nan 0.000 0.587 194 G N 1.256 109.962 108.800 -0.157 0.000 2.153 194 G HA2 -0.344 3.620 3.960 0.007 0.000 0.252 194 G HA3 -0.344 3.620 3.960 0.007 0.000 0.252 194 G C 0.304 175.210 174.900 0.010 0.000 0.994 194 G CA 0.241 45.306 45.100 -0.058 0.000 0.698 194 G HN 0.390 nan 8.290 nan 0.000 0.521 195 K N 0.154 120.569 120.400 0.024 0.000 2.213 195 K HA 0.525 4.849 4.320 0.007 0.000 0.270 195 K C 0.577 177.242 176.600 0.107 0.000 1.002 195 K CA -0.770 55.595 56.287 0.130 0.000 0.868 195 K CB 0.751 33.437 32.500 0.310 0.000 1.093 195 K HN 0.083 nan 8.250 nan 0.000 0.454 196 Q N 5.835 125.694 119.800 0.097 0.000 3.184 196 Q HA 0.128 4.472 4.340 0.007 0.000 0.288 196 Q C -0.182 175.875 176.000 0.095 0.000 1.412 196 Q CA -0.241 55.609 55.803 0.079 0.000 0.991 196 Q CB -0.573 28.202 28.738 0.063 0.000 1.688 196 Q HN 0.605 nan 8.270 nan 0.000 0.554 197 I N -2.044 118.590 120.570 0.108 0.000 3.211 197 I HA 0.368 4.542 4.170 0.007 0.000 0.297 197 I C -0.134 176.044 176.117 0.101 0.000 1.095 197 I CA -0.764 60.605 61.300 0.115 0.000 1.239 197 I CB 0.956 39.031 38.000 0.124 0.000 1.455 197 I HN 0.023 nan 8.210 nan 0.000 0.630 198 T N 2.687 117.310 114.554 0.115 0.000 2.733 198 T HA 0.286 4.640 4.350 0.007 0.000 0.294 198 T C -0.123 174.610 174.700 0.054 0.000 0.956 198 T CA -0.344 61.821 62.100 0.108 0.000 0.987 198 T CB 0.662 69.646 68.868 0.193 0.000 0.920 198 T HN 0.595 nan 8.240 nan 0.000 0.470 199 S N 2.818 118.542 115.700 0.040 0.000 2.438 199 S HA 0.452 4.925 4.470 0.007 0.000 0.293 199 S C -0.047 174.551 174.600 -0.003 0.000 1.141 199 S CA -0.722 57.486 58.200 0.013 0.000 1.080 199 S CB 0.747 63.956 63.200 0.015 0.000 0.978 199 S HN 0.501 nan 8.310 nan 0.000 0.479 200 V N 3.331 123.227 119.914 -0.030 0.000 2.350 200 V HA 0.574 4.698 4.120 0.007 0.000 0.285 200 V C 0.352 176.417 176.094 -0.050 0.000 1.014 200 V CA -0.868 61.405 62.300 -0.044 0.000 0.831 200 V CB 0.983 32.757 31.823 -0.081 0.000 1.000 200 V HN 0.953 nan 8.190 nan 0.000 0.433 201 A N 5.124 127.919 122.820 -0.041 0.000 2.354 201 A HA 0.731 5.055 4.320 0.007 0.000 0.269 201 A C -0.296 177.254 177.584 -0.057 0.000 1.109 201 A CA -0.259 51.748 52.037 -0.050 0.000 0.800 201 A CB 0.760 19.735 19.000 -0.041 0.000 1.045 201 A HN 0.681 nan 8.150 nan 0.000 0.489 202 V N 3.047 122.920 119.914 -0.068 0.000 2.495 202 V HA 0.577 4.701 4.120 0.007 0.000 0.298 202 V C -0.043 176.000 176.094 -0.086 0.000 1.031 202 V CA -0.411 61.844 62.300 -0.075 0.000 0.871 202 V CB 1.339 33.113 31.823 -0.081 0.000 0.988 202 V HN 1.107 nan 8.190 nan 0.000 0.432 203 E N 4.827 124.971 120.200 -0.093 0.000 2.429 203 E HA 0.651 5.005 4.350 0.007 0.000 0.276 203 E C -3.174 173.336 176.600 -0.152 0.000 0.953 203 E CA -2.594 53.731 56.400 -0.125 0.000 0.787 203 E CB 2.586 32.223 29.700 -0.106 0.000 1.307 203 E HN 0.345 nan 8.360 nan 0.000 0.458 204 P HA -0.011 nan 4.420 nan 0.000 0.276 204 P C 0.683 177.901 177.300 -0.136 0.000 1.230 204 P CA -0.381 62.572 63.100 -0.246 0.000 0.776 204 P CB 1.196 32.572 31.700 -0.541 0.000 0.888 205 V N 3.143 123.008 119.914 -0.083 0.000 2.568 205 V HA -0.261 3.863 4.120 0.007 0.000 0.253 205 V C 1.507 177.584 176.094 -0.028 0.000 1.072 205 V CA 2.127 64.400 62.300 -0.044 0.000 1.084 205 V CB -0.878 30.928 31.823 -0.027 0.000 0.676 205 V HN 0.521 nan 8.190 nan 0.000 0.469 206 E N -0.153 120.034 120.200 -0.022 0.000 2.274 206 E HA -0.038 4.316 4.350 0.007 0.000 0.194 206 E C 1.326 177.945 176.600 0.032 0.000 0.996 206 E CA 0.984 57.399 56.400 0.024 0.000 0.840 206 E CB 0.016 29.767 29.700 0.085 0.000 0.772 206 E HN 0.448 nan 8.360 nan 0.000 0.491 207 S N 0.311 116.004 115.700 -0.013 0.000 2.359 207 S HA 0.207 4.681 4.470 0.007 0.000 0.148 207 S C -2.674 171.904 174.600 -0.035 0.000 1.610 207 S CA -1.141 57.063 58.200 0.006 0.000 1.274 207 S CB 0.442 63.684 63.200 0.071 0.000 1.380 207 S HN -0.078 nan 8.310 nan 0.000 0.380 208 P HA 0.197 nan 4.420 nan 0.000 0.209 208 P C 1.201 178.487 177.300 -0.023 0.000 1.843 208 P CA -0.251 62.827 63.100 -0.037 0.000 0.985 208 P CB 0.188 31.871 31.700 -0.028 0.000 1.904 209 V N -1.238 118.662 119.914 -0.023 0.000 2.548 209 V HA -0.171 3.953 4.120 0.007 0.000 0.249 209 V C 1.976 178.064 176.094 -0.010 0.000 1.055 209 V CA 1.039 63.335 62.300 -0.007 0.000 1.065 209 V CB -1.278 30.547 31.823 0.004 0.000 0.681 209 V HN 0.072 nan 8.190 nan 0.000 0.462 210 I N 1.168 121.723 120.570 -0.025 0.000 2.202 210 I HA -0.170 4.004 4.170 0.007 0.000 0.242 210 I C 2.839 178.949 176.117 -0.012 0.000 1.091 210 I CA 1.782 63.071 61.300 -0.020 0.000 1.368 210 I CB -0.622 37.359 38.000 -0.031 0.000 1.058 210 I HN 0.277 nan 8.210 nan 0.000 0.410 211 S N 0.381 116.072 115.700 -0.015 0.000 2.353 211 S HA -0.277 4.197 4.470 0.007 0.000 0.222 211 S C 1.987 176.585 174.600 -0.003 0.000 1.035 211 S CA 1.549 59.744 58.200 -0.009 0.000 1.025 211 S CB -0.399 62.793 63.200 -0.013 0.000 0.902 211 S HN 0.462 nan 8.310 nan 0.000 0.440 212 Q N 0.338 120.137 119.800 -0.002 0.000 2.050 212 Q HA -0.097 4.247 4.340 0.007 0.000 0.202 212 Q C 2.466 178.471 176.000 0.007 0.000 0.980 212 Q CA 1.736 57.542 55.803 0.004 0.000 0.840 212 Q CB -0.577 28.165 28.738 0.006 0.000 0.898 212 Q HN 0.463 nan 8.270 nan 0.000 0.424 213 T N 1.429 115.988 114.554 0.008 0.000 2.635 213 T HA -0.159 4.195 4.350 0.007 0.000 0.267 213 T C 1.764 176.470 174.700 0.010 0.000 1.040 213 T CA 1.159 63.266 62.100 0.012 0.000 1.156 213 T CB -0.272 68.605 68.868 0.015 0.000 0.863 213 T HN 0.185 nan 8.240 nan 0.000 0.430 214 L N 0.421 121.648 121.223 0.007 0.000 2.291 214 L HA 0.078 4.422 4.340 0.007 0.000 0.214 214 L C 2.618 179.492 176.870 0.007 0.000 1.120 214 L CA 0.619 55.464 54.840 0.007 0.000 0.799 214 L CB -0.399 41.663 42.059 0.006 0.000 0.925 214 L HN 0.230 nan 8.230 nan 0.000 0.446 215 A N -0.491 122.332 122.820 0.006 0.000 2.251 215 A HA 0.295 4.619 4.320 0.007 0.000 0.209 215 A C 1.751 179.339 177.584 0.007 0.000 1.187 215 A CA 0.600 52.641 52.037 0.006 0.000 0.823 215 A CB -0.356 18.647 19.000 0.005 0.000 0.846 215 A HN 0.448 nan 8.150 nan 0.000 0.486 216 G N -0.089 108.716 108.800 0.008 0.000 2.203 216 G HA2 -0.269 3.694 3.960 0.007 0.000 0.263 216 G HA3 -0.269 3.694 3.960 0.007 0.000 0.263 216 G C -0.084 174.820 174.900 0.008 0.000 1.012 216 G CA 0.670 45.775 45.100 0.008 0.000 0.749 216 G HN 0.667 nan 8.290 nan 0.000 0.512 217 E N -0.209 119.996 120.200 0.008 0.000 2.280 217 E HA 0.417 4.771 4.350 0.007 0.000 0.264 217 E C 0.504 177.110 176.600 0.009 0.000 1.064 217 E CA -0.710 55.694 56.400 0.008 0.000 0.900 217 E CB 0.890 30.594 29.700 0.007 0.000 1.123 217 E HN 0.412 nan 8.360 nan 0.000 0.418 218 E N 0.988 121.193 120.200 0.009 0.000 2.558 218 E HA -0.046 4.308 4.350 0.007 0.000 0.255 218 E C -0.944 175.664 176.600 0.013 0.000 0.968 218 E CA -0.231 56.175 56.400 0.011 0.000 0.939 218 E CB 0.507 30.212 29.700 0.009 0.000 0.921 218 E HN 0.111 nan 8.360 nan 0.000 0.477 219 V N 6.498 126.422 119.914 0.017 0.000 2.405 219 V HA 0.092 4.216 4.120 0.007 0.000 0.264 219 V C 0.045 176.153 176.094 0.023 0.000 1.048 219 V CA 0.242 62.555 62.300 0.022 0.000 0.966 219 V CB 0.618 32.459 31.823 0.030 0.000 1.015 219 V HN 0.610 nan 8.190 nan 0.000 0.477 220 K N 6.730 127.143 120.400 0.023 0.000 2.592 220 K HA 0.387 4.711 4.320 0.007 0.000 0.212 220 K C -2.689 173.930 176.600 0.031 0.000 1.013 220 K CA -1.502 54.799 56.287 0.024 0.000 1.034 220 K CB 1.708 34.219 32.500 0.019 0.000 1.292 220 K HN 0.408 nan 8.250 nan 0.000 0.521 221 P HA 0.178 nan 4.420 nan 0.000 0.272 221 P C -0.072 177.262 177.300 0.057 0.000 1.230 221 P CA -0.246 62.887 63.100 0.056 0.000 0.788 221 P CB 1.094 32.837 31.700 0.073 0.000 0.949 222 G N 0.281 109.129 108.800 0.080 0.000 2.704 222 G HA2 0.580 4.544 3.960 0.007 0.000 0.293 222 G HA3 0.580 4.544 3.960 0.007 0.000 0.293 222 G C -3.147 171.824 174.900 0.118 0.000 1.421 222 G CA -1.276 43.871 45.100 0.079 0.000 0.870 222 G HN 0.316 nan 8.290 nan 0.000 0.492 223 P HA 0.243 nan 4.420 nan 0.000 0.271 223 P C -0.771 176.578 177.300 0.081 0.000 1.218 223 P CA 0.225 63.338 63.100 0.023 0.000 0.780 223 P CB 0.872 32.571 31.700 -0.001 0.000 0.901 224 H N -0.334 118.747 119.070 0.017 0.000 2.948 224 H HA 0.356 4.916 4.556 0.006 0.000 0.315 224 H C -0.754 174.587 175.328 0.021 0.000 1.360 224 H CA -0.868 55.188 56.048 0.014 0.000 1.125 224 H CB 0.879 30.646 29.762 0.008 0.000 1.844 224 H HN 0.245 nan 8.280 nan 0.000 0.529 225 K N 0.906 121.385 120.400 0.133 0.000 2.414 225 K HA 0.341 4.665 4.320 0.007 0.000 0.204 225 K C 0.227 176.922 176.600 0.158 0.000 1.026 225 K CA -0.022 56.309 56.287 0.073 0.000 1.108 225 K CB 0.618 33.152 32.500 0.057 0.000 0.855 225 K HN 0.375 nan 8.250 nan 0.000 0.517 226 I N 3.123 123.934 120.570 0.402 0.000 2.227 226 I HA 0.035 4.209 4.170 0.007 0.000 0.297 226 I C -0.033 176.229 176.117 0.242 0.000 1.173 226 I CA -0.204 61.241 61.300 0.242 0.000 1.356 226 I CB -0.241 37.823 38.000 0.106 0.000 1.485 226 I HN 0.019 nan 8.210 nan 0.000 0.604 227 Q N 4.039 123.945 119.800 0.176 0.000 2.286 227 Q HA 0.173 4.517 4.340 0.007 0.000 0.290 227 Q C 1.293 177.400 176.000 0.179 0.000 1.049 227 Q CA 0.892 56.809 55.803 0.190 0.000 0.923 227 Q CB 0.626 29.523 28.738 0.266 0.000 1.183 227 Q HN 0.947 nan 8.270 nan 0.000 0.383 228 G N 2.089 110.985 108.800 0.160 0.000 2.232 228 G HA2 -0.239 3.725 3.960 0.007 0.000 0.226 228 G HA3 -0.239 3.725 3.960 0.007 0.000 0.226 228 G C 0.154 175.111 174.900 0.095 0.000 0.996 228 G CA 0.144 45.315 45.100 0.119 0.000 0.626 228 G HN 0.708 nan 8.290 nan 0.000 0.509 229 I N -3.082 117.558 120.570 0.116 0.000 3.264 229 I HA 0.794 4.968 4.170 0.007 0.000 0.309 229 I C 1.137 177.315 176.117 0.102 0.000 1.099 229 I CA -0.552 60.783 61.300 0.057 0.000 0.989 229 I CB 1.843 39.827 38.000 -0.027 0.000 1.250 229 I HN 1.588 nan 8.210 nan 0.000 0.478 230 G N 1.592 110.378 108.800 -0.024 0.000 2.351 230 G HA2 -0.145 3.818 3.960 0.007 0.000 0.297 230 G HA3 -0.145 3.818 3.960 0.007 0.000 0.297 230 G C 0.658 175.645 174.900 0.145 0.000 1.054 230 G CA 0.385 45.465 45.100 -0.033 0.000 1.123 230 G HN 1.383 nan 8.290 nan 0.000 0.512 231 A N -0.297 122.523 122.820 -0.001 0.000 2.121 231 A HA 0.462 4.786 4.320 0.007 0.000 0.218 231 A C 2.802 180.379 177.584 -0.013 0.000 1.154 231 A CA 2.022 54.027 52.037 -0.052 0.000 0.679 231 A CB -0.350 18.450 19.000 -0.333 0.000 0.795 231 A HN 2.688 nan 8.150 nan 0.000 0.458 232 G N -2.389 106.393 108.800 -0.030 0.000 2.157 232 G HA2 -0.207 3.757 3.960 0.007 0.000 0.248 232 G HA3 -0.207 3.757 3.960 0.007 0.000 0.248 232 G C 0.064 175.061 174.900 0.162 0.000 0.979 232 G CA 0.482 45.631 45.100 0.081 0.000 0.650 232 G HN 1.588 nan 8.290 nan 0.000 0.529 233 F N -1.772 118.166 119.950 -0.020 0.000 2.711 233 F HA 0.791 5.322 4.527 0.007 0.000 0.313 233 F C -0.459 175.337 175.800 -0.006 0.000 1.141 233 F CA -2.362 55.620 58.000 -0.030 0.000 0.941 233 F CB 0.784 39.741 39.000 -0.072 0.000 1.349 233 F HN -0.056 nan 8.300 nan 0.000 0.464 234 I N 3.370 124.017 120.570 0.128 0.000 2.363 234 I HA 0.277 4.451 4.170 0.007 0.000 0.292 234 I C -2.248 173.970 176.117 0.169 0.000 1.075 234 I CA -1.893 59.438 61.300 0.051 0.000 1.333 234 I CB -0.026 38.019 38.000 0.075 0.000 1.415 234 I HN 0.395 nan 8.210 nan 0.000 0.502 235 P HA 0.256 nan 4.420 nan 0.000 0.277 235 P C 0.584 178.016 177.300 0.220 0.000 1.240 235 P CA -0.605 62.658 63.100 0.272 0.000 0.798 235 P CB 1.296 33.177 31.700 0.302 0.000 0.979 236 K N 0.903 121.451 120.400 0.248 0.000 2.152 236 K HA -0.114 4.210 4.320 0.007 0.000 0.206 236 K C 1.036 177.705 176.600 0.115 0.000 1.048 236 K CA 1.205 57.584 56.287 0.154 0.000 0.933 236 K CB -0.188 32.396 32.500 0.139 0.000 0.721 236 K HN 0.401 nan 8.250 nan 0.000 0.447 237 N N 1.008 119.783 118.700 0.125 0.000 2.449 237 N HA -0.039 4.705 4.740 0.007 0.000 0.191 237 N C -0.332 175.207 175.510 0.049 0.000 1.161 237 N CA 0.172 53.267 53.050 0.074 0.000 0.863 237 N CB 0.084 38.605 38.487 0.056 0.000 0.980 237 N HN 0.044 nan 8.380 nan 0.000 0.458 238 L N 1.393 122.648 121.223 0.053 0.000 2.255 238 L HA 0.255 4.599 4.340 0.007 0.000 0.289 238 L C -0.372 176.514 176.870 0.027 0.000 1.046 238 L CA -0.540 54.315 54.840 0.025 0.000 0.816 238 L CB 0.803 42.870 42.059 0.012 0.000 1.197 238 L HN -0.163 nan 8.230 nan 0.000 0.427 239 D N 4.678 125.088 120.400 0.018 0.000 2.453 239 D HA 0.110 4.754 4.640 0.007 0.000 0.223 239 D C 1.153 177.460 176.300 0.012 0.000 1.183 239 D CA 0.013 54.024 54.000 0.017 0.000 0.933 239 D CB 0.500 41.309 40.800 0.015 0.000 1.038 239 D HN 0.653 nan 8.370 nan 0.000 0.513 240 L N 1.994 123.226 121.223 0.014 0.000 2.187 240 L HA -0.171 4.173 4.340 0.007 0.000 0.213 240 L C 2.246 179.122 176.870 0.011 0.000 1.100 240 L CA 0.661 55.507 54.840 0.011 0.000 0.765 240 L CB -0.285 41.782 42.059 0.013 0.000 0.904 240 L HN 0.266 nan 8.230 nan 0.000 0.437 241 S N 0.703 116.410 115.700 0.012 0.000 2.419 241 S HA -0.125 4.349 4.470 0.007 0.000 0.233 241 S C 1.634 176.240 174.600 0.011 0.000 1.016 241 S CA 1.390 59.597 58.200 0.011 0.000 0.974 241 S CB -0.273 62.933 63.200 0.010 0.000 0.786 241 S HN 0.526 nan 8.310 nan 0.000 0.492 242 I N -1.381 119.195 120.570 0.010 0.000 3.883 242 I HA 0.306 4.480 4.170 0.007 0.000 0.326 242 I C -0.155 175.969 176.117 0.012 0.000 1.283 242 I CA -0.445 60.862 61.300 0.012 0.000 1.161 242 I CB -0.283 37.723 38.000 0.010 0.000 1.012 242 I HN -0.036 nan 8.210 nan 0.000 0.421 243 I N 2.548 123.124 120.570 0.010 0.000 2.371 243 I HA 0.149 4.323 4.170 0.007 0.000 0.290 243 I C 0.597 176.723 176.117 0.016 0.000 1.028 243 I CA 0.225 61.529 61.300 0.008 0.000 1.345 243 I CB 0.629 38.629 38.000 0.001 0.000 1.407 243 I HN 0.226 nan 8.210 nan 0.000 0.501 244 D N 5.048 125.462 120.400 0.022 0.000 2.324 244 D HA 0.082 4.726 4.640 0.007 0.000 0.212 244 D C 0.886 177.208 176.300 0.037 0.000 0.984 244 D CA 0.674 54.695 54.000 0.035 0.000 0.885 244 D CB 1.050 41.882 40.800 0.053 0.000 0.996 244 D HN 0.454 nan 8.370 nan 0.000 0.505 245 R N 0.269 120.785 120.500 0.027 0.000 2.668 245 R HA 0.449 4.793 4.340 0.007 0.000 0.272 245 R C -1.919 174.383 176.300 0.002 0.000 1.019 245 R CA -0.478 55.637 56.100 0.025 0.000 0.894 245 R CB 2.386 32.712 30.300 0.044 0.000 1.228 245 R HN -0.264 nan 8.270 nan 0.000 0.460 246 V N 3.308 123.221 119.914 -0.002 0.000 2.444 246 V HA 0.423 4.547 4.120 0.007 0.000 0.294 246 V C -0.616 175.466 176.094 -0.019 0.000 1.022 246 V CA -0.849 61.441 62.300 -0.017 0.000 0.850 246 V CB 1.683 33.496 31.823 -0.017 0.000 0.992 246 V HN 0.660 nan 8.190 nan 0.000 0.426 247 E N 2.622 122.802 120.200 -0.033 0.000 2.179 247 E HA 0.519 4.873 4.350 0.007 0.000 0.275 247 E C -0.104 176.471 176.600 -0.043 0.000 0.945 247 E CA -0.342 56.037 56.400 -0.034 0.000 0.792 247 E CB 2.316 31.990 29.700 -0.043 0.000 1.125 247 E HN 0.836 nan 8.360 nan 0.000 0.397 248 T N -1.312 113.220 114.554 -0.037 0.000 2.902 248 T HA 0.681 5.035 4.350 0.007 0.000 0.283 248 T C 0.037 174.710 174.700 -0.045 0.000 1.009 248 T CA -0.720 61.352 62.100 -0.047 0.000 1.051 248 T CB 1.142 69.987 68.868 -0.039 0.000 0.999 248 T HN 0.091 nan 8.240 nan 0.000 0.474 249 V N 2.648 122.527 119.914 -0.058 0.000 2.841 249 V HA 0.462 4.586 4.120 0.007 0.000 0.310 249 V C -0.432 175.632 176.094 -0.049 0.000 1.090 249 V CA -1.196 61.075 62.300 -0.049 0.000 0.930 249 V CB 1.982 33.772 31.823 -0.056 0.000 1.014 249 V HN 1.185 nan 8.190 nan 0.000 0.425 250 D N 2.013 122.396 120.400 -0.029 0.000 2.312 250 D HA 0.316 4.960 4.640 0.007 0.000 0.248 250 D C 0.972 177.266 176.300 -0.010 0.000 1.086 250 D CA -0.272 53.718 54.000 -0.017 0.000 0.948 250 D CB 1.549 42.346 40.800 -0.006 0.000 1.162 250 D HN 0.264 nan 8.370 nan 0.000 0.446 251 S N 0.532 116.240 115.700 0.012 0.000 2.370 251 S HA -0.171 4.303 4.470 0.007 0.000 0.226 251 S C 1.142 175.745 174.600 0.005 0.000 1.033 251 S CA 1.237 59.452 58.200 0.025 0.000 1.011 251 S CB -0.395 62.842 63.200 0.062 0.000 0.852 251 S HN 0.565 nan 8.310 nan 0.000 0.457 252 D N 1.066 121.468 120.400 0.004 0.000 2.097 252 D HA -0.052 4.592 4.640 0.007 0.000 0.195 252 D C 2.129 178.422 176.300 -0.011 0.000 0.989 252 D CA 1.312 55.310 54.000 -0.003 0.000 0.827 252 D CB -0.743 40.057 40.800 0.000 0.000 0.966 252 D HN 0.309 nan 8.370 nan 0.000 0.456 253 T N 0.492 115.041 114.554 -0.008 0.000 2.821 253 T HA -0.070 4.284 4.350 0.007 0.000 0.267 253 T C 1.986 176.675 174.700 -0.017 0.000 1.046 253 T CA 1.276 63.373 62.100 -0.006 0.000 1.139 253 T CB -0.290 68.577 68.868 -0.002 0.000 0.871 253 T HN 0.178 nan 8.240 nan 0.000 0.454 254 A N 1.520 124.322 122.820 -0.030 0.000 1.865 254 A HA -0.068 4.256 4.320 0.007 0.000 0.217 254 A C 2.295 179.838 177.584 -0.069 0.000 1.191 254 A CA 1.417 53.423 52.037 -0.053 0.000 0.623 254 A CB -0.978 17.990 19.000 -0.053 0.000 0.826 254 A HN 0.467 nan 8.150 nan 0.000 0.444 255 L N -0.847 120.340 121.223 -0.061 0.000 1.989 255 L HA -0.223 4.121 4.340 0.007 0.000 0.211 255 L C 3.142 179.963 176.870 -0.082 0.000 1.071 255 L CA 1.264 56.053 54.840 -0.084 0.000 0.749 255 L CB -0.620 41.402 42.059 -0.062 0.000 0.890 255 L HN 0.443 nan 8.230 nan 0.000 0.431 256 A N -0.520 122.272 122.820 -0.046 0.000 1.908 256 A HA -0.219 4.105 4.320 0.007 0.000 0.218 256 A C 2.360 179.943 177.584 -0.002 0.000 1.181 256 A CA 2.450 54.470 52.037 -0.027 0.000 0.627 256 A CB -0.984 18.011 19.000 -0.009 0.000 0.818 256 A HN 0.436 nan 8.150 nan 0.000 0.445 257 T N 0.227 114.787 114.554 0.010 0.000 2.777 257 T HA 0.020 4.374 4.350 0.007 0.000 0.266 257 T C 2.228 176.926 174.700 -0.003 0.000 1.040 257 T CA 1.483 63.618 62.100 0.057 0.000 1.141 257 T CB -0.447 68.433 68.868 0.021 0.000 0.868 257 T HN 0.604 nan 8.240 nan 0.000 0.444 258 A N 1.941 124.712 122.820 -0.082 0.000 1.902 258 A HA -0.130 4.194 4.320 0.007 0.000 0.217 258 A C 2.384 179.901 177.584 -0.110 0.000 1.181 258 A CA 1.392 53.353 52.037 -0.127 0.000 0.623 258 A CB -0.504 18.380 19.000 -0.193 0.000 0.818 258 A HN 0.412 nan 8.150 nan 0.000 0.443 259 R N -0.717 119.714 120.500 -0.116 0.000 2.091 259 R HA -0.107 4.237 4.340 0.007 0.000 0.238 259 R C 2.452 178.739 176.300 -0.022 0.000 1.136 259 R CA 1.543 57.577 56.100 -0.111 0.000 0.959 259 R CB -0.314 29.914 30.300 -0.120 0.000 0.856 259 R HN 0.499 nan 8.270 nan 0.000 0.437 260 R N 0.577 121.105 120.500 0.046 0.000 2.081 260 R HA -0.096 4.248 4.340 0.007 0.000 0.235 260 R C 2.388 178.805 176.300 0.193 0.000 1.131 260 R CA 1.187 57.364 56.100 0.129 0.000 0.960 260 R CB -0.452 29.997 30.300 0.249 0.000 0.856 260 R HN 0.208 nan 8.270 nan 0.000 0.436 261 L N 0.301 121.623 121.223 0.165 0.000 2.042 261 L HA -0.239 4.105 4.340 0.007 0.000 0.210 261 L C 2.604 179.524 176.870 0.084 0.000 1.076 261 L CA 1.506 56.414 54.840 0.113 0.000 0.749 261 L CB -0.328 41.712 42.059 -0.032 0.000 0.893 261 L HN 0.251 nan 8.230 nan 0.000 0.432 262 M N -1.011 118.613 119.600 0.040 0.000 2.064 262 M HA -0.176 4.308 4.480 0.007 0.000 0.260 262 M C 2.489 178.823 176.300 0.056 0.000 1.073 262 M CA 2.040 57.365 55.300 0.043 0.000 1.124 262 M CB -0.535 32.076 32.600 0.019 0.000 1.326 262 M HN 0.302 nan 8.290 nan 0.000 0.410 263 A N -0.046 122.800 122.820 0.043 0.000 1.970 263 A HA -0.096 4.228 4.320 0.007 0.000 0.216 263 A C 1.823 179.428 177.584 0.036 0.000 1.170 263 A CA 1.354 53.410 52.037 0.032 0.000 0.645 263 A CB -0.396 18.608 19.000 0.006 0.000 0.816 263 A HN 0.562 nan 8.150 nan 0.000 0.447 264 E N -0.991 119.248 120.200 0.064 0.000 2.389 264 E HA 0.015 4.369 4.350 0.007 0.000 0.199 264 E C 0.989 177.738 176.600 0.249 0.000 0.978 264 E CA 0.429 56.877 56.400 0.080 0.000 0.912 264 E CB 0.221 29.911 29.700 -0.017 0.000 0.907 264 E HN 0.530 nan 8.360 nan 0.000 0.494 265 E N -0.245 120.083 120.200 0.213 0.000 2.490 265 E HA 0.101 4.455 4.350 0.007 0.000 0.209 265 E C 0.888 177.552 176.600 0.106 0.000 0.971 265 E CA 0.470 56.979 56.400 0.182 0.000 0.988 265 E CB 1.362 31.171 29.700 0.183 0.000 1.029 265 E HN 0.259 nan 8.360 nan 0.000 0.496 266 G N 2.513 111.368 108.800 0.091 0.000 2.221 266 G HA2 -0.277 3.687 3.960 0.007 0.000 0.265 266 G HA3 -0.277 3.687 3.960 0.007 0.000 0.265 266 G C 0.121 175.056 174.900 0.058 0.000 1.041 266 G CA 0.337 45.477 45.100 0.068 0.000 0.807 266 G HN 0.229 nan 8.290 nan 0.000 0.502 267 I N 0.331 120.935 120.570 0.057 0.000 2.355 267 I HA 0.321 4.495 4.170 0.007 0.000 0.288 267 I C 0.786 176.927 176.117 0.041 0.000 0.999 267 I CA -0.854 60.470 61.300 0.041 0.000 1.163 267 I CB 1.486 39.498 38.000 0.020 0.000 1.316 267 I HN -0.056 nan 8.210 nan 0.000 0.454 268 L N 6.980 128.237 121.223 0.056 0.000 2.384 268 L HA 0.379 4.723 4.340 0.007 0.000 0.258 268 L C 0.661 177.572 176.870 0.069 0.000 1.266 268 L CA -0.146 54.742 54.840 0.081 0.000 1.162 268 L CB -0.204 41.916 42.059 0.101 0.000 1.375 268 L HN 0.662 nan 8.230 nan 0.000 0.420 269 A N 1.639 124.471 122.820 0.020 0.000 2.295 269 A HA 0.753 5.077 4.320 0.007 0.000 0.318 269 A C 0.532 178.064 177.584 -0.087 0.000 1.134 269 A CA -0.143 51.878 52.037 -0.028 0.000 0.827 269 A CB 0.994 19.948 19.000 -0.077 0.000 1.136 269 A HN 0.542 nan 8.150 nan 0.000 0.493 270 G N -0.378 108.331 108.800 -0.152 0.000 2.588 270 G HA2 0.430 4.394 3.960 0.007 0.000 0.281 270 G HA3 0.430 4.394 3.960 0.007 0.000 0.281 270 G C 0.837 175.407 174.900 -0.549 0.000 1.236 270 G CA -0.517 44.255 45.100 -0.547 0.000 0.969 270 G HN 0.645 nan 8.290 nan 0.000 0.504 271 I N 0.321 120.404 120.570 -0.813 0.000 2.163 271 I HA -0.231 3.943 4.170 0.007 0.000 0.243 271 I C 3.080 179.061 176.117 -0.227 0.000 1.085 271 I CA 1.988 63.042 61.300 -0.411 0.000 1.347 271 I CB -0.265 37.544 38.000 -0.318 0.000 1.044 271 I HN 0.561 nan 8.210 nan 0.000 0.408 272 S N -0.102 115.490 115.700 -0.180 0.000 2.447 272 S HA -0.125 4.349 4.470 0.007 0.000 0.233 272 S C 2.024 176.558 174.600 -0.110 0.000 1.006 272 S CA 1.377 59.520 58.200 -0.095 0.000 0.957 272 S CB -0.409 62.771 63.200 -0.034 0.000 0.773 272 S HN 0.339 nan 8.310 nan 0.000 0.507 273 S N 1.708 117.328 115.700 -0.135 0.000 2.368 273 S HA 0.065 4.539 4.470 0.007 0.000 0.224 273 S C 2.121 176.626 174.600 -0.158 0.000 1.029 273 S CA 1.071 59.192 58.200 -0.132 0.000 0.988 273 S CB -1.132 61.995 63.200 -0.123 0.000 0.838 273 S HN 0.774 nan 8.310 nan 0.000 0.462 274 G N 1.448 110.149 108.800 -0.165 0.000 2.418 274 G HA2 -0.079 3.885 3.960 0.007 0.000 0.217 274 G HA3 -0.079 3.885 3.960 0.007 0.000 0.217 274 G C 1.569 176.391 174.900 -0.129 0.000 1.158 274 G CA 0.931 45.939 45.100 -0.154 0.000 0.771 274 G HN 0.569 nan 8.290 nan 0.000 0.545 275 A N 1.283 124.036 122.820 -0.112 0.000 1.883 275 A HA 0.213 4.537 4.320 0.007 0.000 0.217 275 A C 2.848 180.371 177.584 -0.101 0.000 1.186 275 A CA 2.483 54.464 52.037 -0.093 0.000 0.624 275 A CB -0.931 18.018 19.000 -0.085 0.000 0.822 275 A HN 0.833 nan 8.150 nan 0.000 0.444 276 A N -0.710 122.042 122.820 -0.113 0.000 1.902 276 A HA -0.004 4.319 4.320 0.007 0.000 0.217 276 A C 2.232 179.733 177.584 -0.139 0.000 1.181 276 A CA 1.832 53.800 52.037 -0.116 0.000 0.623 276 A CB -0.946 17.987 19.000 -0.111 0.000 0.818 276 A HN 0.418 nan 8.150 nan 0.000 0.443 277 V N -0.171 119.631 119.914 -0.186 0.000 2.427 277 V HA -0.227 3.897 4.120 0.007 0.000 0.248 277 V C 3.033 179.017 176.094 -0.184 0.000 1.051 277 V CA 1.810 63.951 62.300 -0.266 0.000 1.048 277 V CB -1.195 30.337 31.823 -0.486 0.000 0.666 277 V HN 0.620 nan 8.190 nan 0.000 0.456 278 A N 0.126 122.876 122.820 -0.116 0.000 1.877 278 A HA -0.141 4.183 4.320 0.007 0.000 0.216 278 A C 2.450 180.019 177.584 -0.027 0.000 1.186 278 A CA 2.161 54.182 52.037 -0.027 0.000 0.620 278 A CB -0.825 18.164 19.000 -0.019 0.000 0.822 278 A HN 0.562 nan 8.150 nan 0.000 0.443 279 A N -0.109 122.676 122.820 -0.058 0.000 1.877 279 A HA 0.122 4.446 4.320 0.007 0.000 0.216 279 A C 2.542 180.080 177.584 -0.078 0.000 1.186 279 A CA 2.325 54.324 52.037 -0.062 0.000 0.620 279 A CB -1.138 17.817 19.000 -0.075 0.000 0.822 279 A HN 1.118 nan 8.150 nan 0.000 0.443 280 A N -0.266 122.495 122.820 -0.098 0.000 1.908 280 A HA -0.223 4.101 4.320 0.007 0.000 0.218 280 A C 1.876 179.423 177.584 -0.061 0.000 1.181 280 A CA 2.245 54.213 52.037 -0.114 0.000 0.627 280 A CB -0.749 18.177 19.000 -0.123 0.000 0.818 280 A HN 0.510 nan 8.150 nan 0.000 0.445 281 D N -0.728 119.672 120.400 -0.000 0.000 2.123 281 D HA -0.188 4.456 4.640 0.007 0.000 0.196 281 D C 2.117 178.454 176.300 0.061 0.000 0.992 281 D CA 1.437 55.493 54.000 0.093 0.000 0.833 281 D CB -0.214 40.721 40.800 0.225 0.000 0.954 281 D HN 0.474 nan 8.370 nan 0.000 0.455 282 R N -0.117 120.402 120.500 0.031 0.000 2.073 282 R HA -0.095 4.249 4.340 0.007 0.000 0.234 282 R C 2.449 178.767 176.300 0.030 0.000 1.134 282 R CA 1.123 57.240 56.100 0.028 0.000 0.952 282 R CB -0.333 29.976 30.300 0.015 0.000 0.850 282 R HN 0.254 nan 8.270 nan 0.000 0.433 283 L N 0.240 121.446 121.223 -0.030 0.000 2.083 283 L HA -0.077 4.267 4.340 0.007 0.000 0.209 283 L C 2.659 179.547 176.870 0.031 0.000 1.083 283 L CA 1.163 55.961 54.840 -0.070 0.000 0.752 283 L CB -0.577 41.211 42.059 -0.452 0.000 0.899 283 L HN 0.309 nan 8.230 nan 0.000 0.433 284 A N -0.105 122.717 122.820 0.003 0.000 2.121 284 A HA -0.141 4.183 4.320 0.007 0.000 0.218 284 A C 2.082 179.756 177.584 0.150 0.000 1.154 284 A CA 1.237 53.324 52.037 0.084 0.000 0.679 284 A CB -0.226 18.814 19.000 0.066 0.000 0.795 284 A HN 0.326 nan 8.150 nan 0.000 0.458 285 K N -0.617 119.853 120.400 0.116 0.000 2.372 285 K HA 0.347 4.670 4.320 0.007 0.000 0.200 285 K C -0.627 176.012 176.600 0.066 0.000 1.022 285 K CA -0.195 56.136 56.287 0.073 0.000 1.125 285 K CB 0.234 32.763 32.500 0.049 0.000 0.855 285 K HN 0.376 nan 8.250 nan 0.000 0.524 286 L N 1.523 122.831 121.223 0.142 0.000 2.276 286 L HA 0.194 4.538 4.340 0.007 0.000 0.286 286 L C -1.709 175.214 176.870 0.089 0.000 1.061 286 L CA -2.015 52.902 54.840 0.128 0.000 0.807 286 L CB 1.030 43.227 42.059 0.230 0.000 1.177 286 L HN -0.175 nan 8.230 nan 0.000 0.429 287 P HA -0.226 nan 4.420 nan 0.000 0.217 287 P C 1.191 178.466 177.300 -0.042 0.000 1.148 287 P CA 1.154 64.248 63.100 -0.010 0.000 0.828 287 P CB 0.132 31.814 31.700 -0.030 0.000 0.783 288 E N -1.165 118.960 120.200 -0.125 0.000 2.209 288 E HA -0.173 4.181 4.350 0.007 0.000 0.196 288 E C 0.617 176.965 176.600 -0.421 0.000 0.993 288 E CA 1.094 57.306 56.400 -0.312 0.000 0.819 288 E CB -0.900 28.515 29.700 -0.475 0.000 0.745 288 E HN 0.268 nan 8.360 nan 0.000 0.477 289 F N 0.322 120.289 119.950 0.027 0.000 2.647 289 F HA 0.478 5.009 4.527 0.006 0.000 0.300 289 F C 1.900 177.733 175.800 0.055 0.000 1.106 289 F CA -0.119 57.902 58.000 0.036 0.000 1.313 289 F CB 0.528 39.547 39.000 0.033 0.000 1.007 289 F HN 0.068 nan 8.300 nan 0.000 0.536 290 A N -0.309 122.616 122.820 0.175 0.000 1.902 290 A HA -0.144 4.180 4.320 0.007 0.000 0.217 290 A C 1.602 179.277 177.584 0.152 0.000 1.181 290 A CA 1.776 53.933 52.037 0.199 0.000 0.623 290 A CB -0.332 18.767 19.000 0.164 0.000 0.818 290 A HN 0.191 nan 8.150 nan 0.000 0.443 291 D N -0.108 120.354 120.400 0.103 0.000 2.491 291 D HA 0.164 4.808 4.640 0.007 0.000 0.228 291 D C -0.302 176.044 176.300 0.077 0.000 1.183 291 D CA 0.207 54.248 54.000 0.069 0.000 0.827 291 D CB 0.278 41.102 40.800 0.042 0.000 0.989 291 D HN 0.391 nan 8.370 nan 0.000 0.494 292 K N 1.034 121.510 120.400 0.127 0.000 2.244 292 K HA 0.308 4.632 4.320 0.007 0.000 0.260 292 K C -0.549 176.111 176.600 0.100 0.000 0.951 292 K CA -1.066 55.309 56.287 0.147 0.000 0.826 292 K CB 2.650 35.329 32.500 0.298 0.000 1.108 292 K HN -0.081 nan 8.250 nan 0.000 0.433 293 L N 5.027 126.285 121.223 0.057 0.000 2.315 293 L HA 0.317 4.661 4.340 0.007 0.000 0.283 293 L C -0.813 176.063 176.870 0.009 0.000 1.089 293 L CA 0.165 55.016 54.840 0.018 0.000 0.833 293 L CB 0.119 42.172 42.059 -0.010 0.000 1.170 293 L HN 0.485 nan 8.230 nan 0.000 0.442 294 I N 5.984 126.545 120.570 -0.014 0.000 2.339 294 I HA 0.357 4.531 4.170 0.007 0.000 0.290 294 I C -0.648 175.439 176.117 -0.050 0.000 0.994 294 I CA -0.698 60.571 61.300 -0.051 0.000 1.191 294 I CB 1.630 39.572 38.000 -0.097 0.000 1.343 294 I HN 0.236 nan 8.210 nan 0.000 0.458 295 V N 7.379 127.265 119.914 -0.046 0.000 2.417 295 V HA 0.433 4.557 4.120 0.007 0.000 0.291 295 V C -0.097 175.964 176.094 -0.056 0.000 1.024 295 V CA -0.645 61.630 62.300 -0.042 0.000 0.861 295 V CB 2.030 33.841 31.823 -0.020 0.000 0.985 295 V HN 0.395 nan 8.190 nan 0.000 0.436 296 V N 5.540 125.415 119.914 -0.065 0.000 2.495 296 V HA 0.480 4.604 4.120 0.007 0.000 0.298 296 V C -0.162 175.891 176.094 -0.069 0.000 1.031 296 V CA -0.711 61.541 62.300 -0.081 0.000 0.871 296 V CB 1.944 33.701 31.823 -0.109 0.000 0.988 296 V HN 0.580 nan 8.190 nan 0.000 0.432 297 I N 5.593 126.122 120.570 -0.068 0.000 2.416 297 I HA 0.260 4.434 4.170 0.007 0.000 0.288 297 I C -0.003 176.077 176.117 -0.063 0.000 1.051 297 I CA 0.017 61.282 61.300 -0.057 0.000 1.375 297 I CB 0.945 38.906 38.000 -0.066 0.000 1.407 297 I HN 0.435 nan 8.210 nan 0.000 0.516 298 L N 8.834 130.028 121.223 -0.048 0.000 2.297 298 L HA 0.277 4.621 4.340 0.007 0.000 0.277 298 L C -1.604 175.258 176.870 -0.014 0.000 1.040 298 L CA -1.413 53.399 54.840 -0.046 0.000 0.867 298 L CB 1.014 43.044 42.059 -0.048 0.000 1.244 298 L HN 0.297 nan 8.230 nan 0.000 0.433 299 P HA -0.097 nan 4.420 nan 0.000 0.222 299 P C 0.292 177.632 177.300 0.066 0.000 1.147 299 P CA 0.822 63.936 63.100 0.023 0.000 0.790 299 P CB 0.360 32.070 31.700 0.017 0.000 0.780 300 S N -3.064 112.689 115.700 0.088 0.000 2.672 300 S HA 0.773 5.247 4.470 0.007 0.000 0.271 300 S C -1.384 173.326 174.600 0.184 0.000 1.171 300 S CA -0.837 57.466 58.200 0.170 0.000 0.817 300 S CB 1.416 64.791 63.200 0.292 0.000 1.150 300 S HN 0.030 nan 8.310 nan 0.000 0.478 301 A N 0.580 123.556 122.820 0.260 0.000 2.356 301 A HA 0.802 5.126 4.320 0.007 0.000 0.323 301 A C 0.903 178.684 177.584 0.329 0.000 1.119 301 A CA -0.441 51.728 52.037 0.220 0.000 0.790 301 A CB 1.127 20.228 19.000 0.168 0.000 1.273 301 A HN 0.930 nan 8.150 nan 0.000 0.452 302 S N 0.406 116.271 115.700 0.274 0.000 2.374 302 S HA -0.183 4.291 4.470 0.007 0.000 0.227 302 S C 1.497 176.372 174.600 0.459 0.000 1.037 302 S CA 2.205 60.654 58.200 0.414 0.000 1.024 302 S CB -0.293 63.147 63.200 0.401 0.000 0.861 302 S HN 0.824 nan 8.310 nan 0.000 0.456 303 E N 0.464 120.783 120.200 0.198 0.000 2.265 303 E HA -0.089 4.265 4.350 0.007 0.000 0.196 303 E C 2.044 178.636 176.600 -0.012 0.000 0.996 303 E CA 0.370 56.782 56.400 0.020 0.000 0.832 303 E CB -0.078 29.583 29.700 -0.066 0.000 0.756 303 E HN 0.318 nan 8.360 nan 0.000 0.491 304 R N -0.160 120.342 120.500 0.003 0.000 2.328 304 R HA -0.097 4.247 4.340 0.007 0.000 0.207 304 R C 0.368 176.405 176.300 -0.439 0.000 1.056 304 R CA 0.841 56.799 56.100 -0.238 0.000 1.016 304 R CB 0.194 30.295 30.300 -0.332 0.000 0.872 304 R HN 0.216 nan 8.270 nan 0.000 0.471 305 Y N -1.291 119.083 120.300 0.122 0.000 2.682 305 Y HA 0.185 4.738 4.550 0.006 0.000 0.251 305 Y C 1.041 177.104 175.900 0.272 0.000 1.172 305 Y CA -0.425 57.792 58.100 0.195 0.000 1.186 305 Y CB 0.484 39.084 38.460 0.233 0.000 1.216 305 Y HN -0.049 nan 8.280 nan 0.000 0.540 306 L N -0.084 121.202 121.223 0.104 0.000 2.131 306 L HA -0.195 4.149 4.340 0.007 0.000 0.210 306 L C 2.086 178.966 176.870 0.016 0.000 1.092 306 L CA 1.846 56.572 54.840 -0.190 0.000 0.759 306 L CB -0.188 41.646 42.059 -0.374 0.000 0.903 306 L HN 0.312 nan 8.230 nan 0.000 0.435 307 S N -2.244 113.487 115.700 0.051 0.000 2.634 307 S HA 0.049 4.523 4.470 0.007 0.000 0.221 307 S C 0.738 175.403 174.600 0.109 0.000 0.952 307 S CA -0.099 58.135 58.200 0.056 0.000 0.930 307 S CB -0.694 62.513 63.200 0.012 0.000 0.780 307 S HN 0.441 nan 8.310 nan 0.000 0.498 308 T N -2.856 111.815 114.554 0.195 0.000 2.922 308 T HA 0.781 5.135 4.350 0.007 0.000 0.281 308 T C 1.367 176.172 174.700 0.174 0.000 1.005 308 T CA -0.296 61.917 62.100 0.188 0.000 0.982 308 T CB 1.100 70.126 68.868 0.264 0.000 1.158 308 T HN 0.132 nan 8.240 nan 0.000 0.566 309 A N 0.052 122.941 122.820 0.115 0.000 2.139 309 A HA -0.004 4.320 4.320 0.007 0.000 0.221 309 A C 2.091 179.695 177.584 0.033 0.000 1.159 309 A CA 1.423 53.502 52.037 0.069 0.000 0.662 309 A CB -1.135 17.890 19.000 0.042 0.000 0.796 309 A HN 0.801 nan 8.150 nan 0.000 0.463 310 L N -1.872 119.369 121.223 0.030 0.000 2.079 310 L HA 0.035 4.379 4.340 0.007 0.000 0.210 310 L C 0.569 177.240 176.870 -0.332 0.000 1.081 310 L CA 1.549 56.283 54.840 -0.176 0.000 0.752 310 L CB -0.456 41.473 42.059 -0.218 0.000 0.896 310 L HN 0.315 nan 8.230 nan 0.000 0.433 311 F N 0.000 119.975 119.950 0.042 0.000 2.286 311 F HA 0.000 4.531 4.527 0.006 0.000 0.279 311 F CA 0.000 58.020 58.000 0.033 0.000 1.383 311 F CB 0.000 39.024 39.000 0.039 0.000 1.145 311 F HN 0.000 nan 8.300 nan 0.000 0.574