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 3eya_1_K DATA FIRST_RESID 1 DATA SEQUENCE MKQTVAAYIA KTLESAGVKR IWGVTGDSLN GLSDSLNRMG TIEWMSTRHE DATA SEQUENCE EVAAFAAGAE AQLSGELAVC AGSCGPGNLH LINGLFDCHR NHVPVLAIAA DATA SEQUENCE HIPSSEIGSG YFQETHPQEL FRECSHYCEL VSSPEQIPQV LAIAMRKAVL DATA SEQUENCE NRGVSVVVLP GDVALKPAPE GATMHWYHAP QPVVTPEEEE LRKLAQLLRY DATA SEQUENCE SSNIALMCGS GCAGAHKELV EFAGKIKAPI VHALRGKEHV EYDNPYDVGM DATA SEQUENCE TGLIGFSSGF HTMMNADTLV LLGTQFPYRA FYPTDAKIIQ IDINPASIGA DATA SEQUENCE HSKVDMALVG DIKSTLRALL PLVEEKADRK FLDKALEDYR DARKGLDDLA DATA SEQUENCE KPSEKAIHPQ YLAQQISHFA ADDAIFTCDV GTPTVWAARY LKMNGKRRLL DATA SEQUENCE GSFNHGSMAN AMPQALGAQA TEPERQVVAM CGDGGFSMLM GDFLSVVQMK DATA SEQUENCE LPVKIVVFNN SVLGFXXXXX XXXXXXXDGT ELHDTNFARI AEACGITGIR DATA SEQUENCE VEKASEVDEA LQRAFSIDGP VLVDVVVAKE ELAIP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.044 0.000 1.140 1 M CA 0.000 55.333 55.300 0.055 0.000 0.988 1 M CB 0.000 32.643 32.600 0.071 0.000 1.302 2 K N 1.550 121.971 120.400 0.035 0.000 2.403 2 K HA 0.357 4.680 4.320 0.005 0.000 0.235 2 K C -0.669 175.948 176.600 0.029 0.000 1.142 2 K CA -0.423 55.880 56.287 0.026 0.000 1.114 2 K CB 0.416 32.927 32.500 0.018 0.000 1.777 2 K HN 0.653 nan 8.250 nan 0.000 0.424 3 Q N -0.042 119.782 119.800 0.040 0.000 2.587 3 Q HA 0.351 4.694 4.340 0.005 0.000 0.293 3 Q C -0.763 175.267 176.000 0.049 0.000 1.083 3 Q CA -0.980 54.852 55.803 0.048 0.000 0.792 3 Q CB 1.353 30.133 28.738 0.071 0.000 1.484 3 Q HN 0.315 nan 8.270 nan 0.000 0.446 4 T N -2.001 112.584 114.554 0.050 0.000 2.849 4 T HA 0.217 4.570 4.350 0.005 0.000 0.284 4 T C 1.290 176.036 174.700 0.076 0.000 1.004 4 T CA -0.388 61.739 62.100 0.046 0.000 1.021 4 T CB 0.966 69.853 68.868 0.031 0.000 1.013 4 T HN 0.425 nan 8.240 nan 0.000 0.527 5 V N 1.825 121.775 119.914 0.061 0.000 2.332 5 V HA -0.176 3.947 4.120 0.005 0.000 0.248 5 V C 3.092 179.265 176.094 0.133 0.000 1.055 5 V CA 2.466 64.818 62.300 0.088 0.000 1.038 5 V CB -1.633 30.220 31.823 0.050 0.000 0.651 5 V HN 1.090 nan 8.190 nan 0.000 0.450 6 A N -0.194 122.677 122.820 0.084 0.000 1.902 6 A HA -0.126 4.197 4.320 0.005 0.000 0.217 6 A C 2.419 180.044 177.584 0.068 0.000 1.181 6 A CA 2.110 54.188 52.037 0.069 0.000 0.623 6 A CB -0.759 18.263 19.000 0.037 0.000 0.818 6 A HN 0.593 nan 8.150 nan 0.000 0.443 7 A N -1.512 121.351 122.820 0.071 0.000 1.933 7 A HA -0.106 4.217 4.320 0.005 0.000 0.218 7 A C 2.124 179.751 177.584 0.072 0.000 1.175 7 A CA 1.635 53.707 52.037 0.057 0.000 0.628 7 A CB -0.802 18.231 19.000 0.056 0.000 0.814 7 A HN 0.761 nan 8.150 nan 0.000 0.444 8 Y N 0.605 120.914 120.300 0.015 0.000 2.145 8 Y HA -0.208 4.345 4.550 0.005 0.000 0.286 8 Y C 1.970 177.880 175.900 0.017 0.000 1.145 8 Y CA 1.867 59.980 58.100 0.021 0.000 1.148 8 Y CB -0.267 38.209 38.460 0.027 0.000 0.981 8 Y HN 0.276 nan 8.280 nan 0.000 0.507 9 I N 0.196 120.796 120.570 0.049 0.000 2.163 9 I HA -0.355 3.818 4.170 0.005 0.000 0.243 9 I C 2.711 178.762 176.117 -0.110 0.000 1.085 9 I CA 1.347 62.623 61.300 -0.040 0.000 1.347 9 I CB -0.854 37.179 38.000 0.056 0.000 1.044 9 I HN 0.356 nan 8.210 nan 0.000 0.408 10 A N 0.440 123.226 122.820 -0.057 0.000 1.902 10 A HA -0.203 4.120 4.320 0.005 0.000 0.217 10 A C 2.348 179.874 177.584 -0.096 0.000 1.181 10 A CA 1.492 53.495 52.037 -0.057 0.000 0.623 10 A CB -0.394 18.594 19.000 -0.020 0.000 0.818 10 A HN 0.195 nan 8.150 nan 0.000 0.443 11 K N -0.565 119.766 120.400 -0.114 0.000 2.097 11 K HA -0.095 4.228 4.320 0.005 0.000 0.206 11 K C 2.106 178.601 176.600 -0.175 0.000 1.049 11 K CA 1.829 58.043 56.287 -0.121 0.000 0.933 11 K CB -0.780 31.660 32.500 -0.100 0.000 0.717 11 K HN 0.544 nan 8.250 nan 0.000 0.442 12 T N 2.197 116.580 114.554 -0.285 0.000 2.777 12 T HA -0.045 4.309 4.350 0.005 0.000 0.266 12 T C 2.030 176.582 174.700 -0.247 0.000 1.040 12 T CA 0.856 62.787 62.100 -0.282 0.000 1.141 12 T CB -0.136 68.489 68.868 -0.406 0.000 0.868 12 T HN 0.109 nan 8.240 nan 0.000 0.444 13 L N 0.862 121.944 121.223 -0.235 0.000 2.042 13 L HA -0.126 4.218 4.340 0.005 0.000 0.210 13 L C 2.812 179.572 176.870 -0.184 0.000 1.076 13 L CA 1.498 56.200 54.840 -0.230 0.000 0.749 13 L CB -0.585 41.377 42.059 -0.160 0.000 0.893 13 L HN 0.359 nan 8.230 nan 0.000 0.432 14 E N -0.148 119.971 120.200 -0.134 0.000 2.085 14 E HA -0.276 4.077 4.350 0.005 0.000 0.194 14 E C 2.333 178.871 176.600 -0.104 0.000 0.994 14 E CA 1.622 57.962 56.400 -0.099 0.000 0.801 14 E CB 0.017 29.674 29.700 -0.071 0.000 0.743 14 E HN 0.326 nan 8.360 nan 0.000 0.453 15 S N -0.487 115.143 115.700 -0.117 0.000 2.402 15 S HA -0.050 4.423 4.470 0.005 0.000 0.229 15 S C 1.848 176.383 174.600 -0.109 0.000 1.021 15 S CA 0.993 59.125 58.200 -0.113 0.000 0.974 15 S CB -0.150 62.976 63.200 -0.123 0.000 0.800 15 S HN 0.396 nan 8.310 nan 0.000 0.484 16 A N -0.196 122.511 122.820 -0.189 0.000 2.235 16 A HA 0.454 4.777 4.320 0.005 0.000 0.208 16 A C 1.664 179.143 177.584 -0.174 0.000 1.172 16 A CA 0.952 52.818 52.037 -0.284 0.000 0.786 16 A CB -1.110 17.403 19.000 -0.811 0.000 0.804 16 A HN 1.378 nan 8.150 nan 0.000 0.479 17 G N -1.238 107.483 108.800 -0.132 0.000 2.157 17 G HA2 -0.129 3.834 3.960 0.005 0.000 0.248 17 G HA3 -0.129 3.834 3.960 0.005 0.000 0.248 17 G C 0.490 175.331 174.900 -0.097 0.000 0.979 17 G CA 0.479 45.520 45.100 -0.099 0.000 0.650 17 G HN 1.779 nan 8.290 nan 0.000 0.529 18 V N -0.249 119.595 119.914 -0.118 0.000 2.673 18 V HA 0.562 4.686 4.120 0.005 0.000 0.303 18 V C 1.194 177.248 176.094 -0.068 0.000 1.046 18 V CA 1.424 63.671 62.300 -0.089 0.000 1.126 18 V CB 1.136 32.901 31.823 -0.096 0.000 0.934 18 V HN 0.352 nan 8.190 nan 0.000 0.487 19 K N 5.061 125.429 120.400 -0.053 0.000 2.370 19 K HA 0.291 4.614 4.320 0.005 0.000 0.194 19 K C 0.384 176.934 176.600 -0.083 0.000 1.070 19 K CA 0.254 56.507 56.287 -0.057 0.000 0.998 19 K CB 0.385 32.859 32.500 -0.043 0.000 0.911 19 K HN 0.897 nan 8.250 nan 0.000 0.533 20 R N 0.132 120.573 120.500 -0.099 0.000 2.692 20 R HA 0.487 4.831 4.340 0.005 0.000 0.269 20 R C -1.418 174.764 176.300 -0.197 0.000 1.030 20 R CA -0.776 55.202 56.100 -0.204 0.000 0.882 20 R CB 1.000 31.077 30.300 -0.371 0.000 1.250 20 R HN -0.144 nan 8.270 nan 0.000 0.465 21 I N 1.092 121.496 120.570 -0.276 0.000 2.465 21 I HA 0.397 4.570 4.170 0.005 0.000 0.291 21 I C -1.101 174.657 176.117 -0.599 0.000 1.014 21 I CA -0.738 60.422 61.300 -0.233 0.000 1.093 21 I CB 1.696 39.689 38.000 -0.012 0.000 1.267 21 I HN 0.477 nan 8.210 nan 0.000 0.431 22 W N 4.936 125.983 121.300 -0.421 0.000 2.390 22 W HA 0.707 5.370 4.660 0.005 0.000 0.312 22 W C 0.608 176.772 176.519 -0.592 0.000 1.123 22 W CA 0.034 57.077 57.345 -0.504 0.000 1.202 22 W CB 1.637 30.941 29.460 -0.260 0.000 1.251 22 W HN 0.625 nan 8.180 nan 0.000 0.511 23 G N 0.180 108.641 108.800 -0.565 0.000 2.428 23 G HA2 0.513 4.476 3.960 0.005 0.000 0.305 23 G HA3 0.513 4.476 3.960 0.005 0.000 0.305 23 G C -2.166 172.757 174.900 0.039 0.000 1.260 23 G CA -0.795 44.175 45.100 -0.217 0.000 0.853 23 G HN 0.278 nan 8.290 nan 0.000 0.480 24 V N 1.071 121.177 119.914 0.319 0.000 2.709 24 V HA 0.626 4.749 4.120 0.005 0.000 0.308 24 V C 0.868 177.233 176.094 0.450 0.000 1.062 24 V CA -0.096 62.433 62.300 0.381 0.000 0.901 24 V CB 1.418 33.368 31.823 0.212 0.000 1.003 24 V HN 1.300 nan 8.190 nan 0.000 0.425 25 T N 1.333 116.103 114.554 0.359 0.000 2.652 25 T HA 0.698 5.051 4.350 0.005 0.000 0.319 25 T C 0.329 175.072 174.700 0.072 0.000 1.029 25 T CA 0.237 62.395 62.100 0.097 0.000 0.990 25 T CB 1.196 70.002 68.868 -0.103 0.000 1.098 25 T HN 1.536 nan 8.240 nan 0.000 0.520 26 G N -0.869 107.937 108.800 0.009 0.000 2.387 26 G HA2 0.400 4.363 3.960 0.005 0.000 0.294 26 G HA3 0.400 4.363 3.960 0.005 0.000 0.294 26 G C -0.433 174.467 174.900 0.001 0.000 1.509 26 G CA -0.573 44.541 45.100 0.022 0.000 0.806 26 G HN 0.481 nan 8.290 nan 0.000 0.546 27 D N 0.222 120.633 120.400 0.019 0.000 2.182 27 D HA -0.100 4.543 4.640 0.005 0.000 0.201 27 D C 2.711 179.020 176.300 0.015 0.000 0.986 27 D CA 1.973 55.982 54.000 0.015 0.000 0.847 27 D CB 0.126 40.950 40.800 0.039 0.000 0.942 27 D HN 0.403 nan 8.370 nan 0.000 0.467 28 S N -0.489 115.229 115.700 0.032 0.000 2.500 28 S HA -0.073 4.401 4.470 0.005 0.000 0.239 28 S C 1.688 176.301 174.600 0.022 0.000 0.989 28 S CA 0.442 58.663 58.200 0.035 0.000 0.951 28 S CB -0.210 63.021 63.200 0.051 0.000 0.759 28 S HN 0.257 nan 8.310 nan 0.000 0.523 29 L N 0.968 122.191 121.223 -0.001 0.000 2.700 29 L HA 0.296 4.639 4.340 0.005 0.000 0.234 29 L C 1.444 178.269 176.870 -0.075 0.000 1.156 29 L CA -0.242 54.581 54.840 -0.029 0.000 0.946 29 L CB -0.256 41.776 42.059 -0.046 0.000 1.216 29 L HN 0.123 nan 8.230 nan 0.000 0.493 30 N N 1.123 119.789 118.700 -0.056 0.000 2.069 30 N HA -0.159 4.584 4.740 0.005 0.000 0.191 30 N C 1.946 177.420 175.510 -0.062 0.000 1.031 30 N CA 1.623 54.633 53.050 -0.067 0.000 0.852 30 N CB -0.381 38.081 38.487 -0.041 0.000 1.018 30 N HN 0.358 nan 8.380 nan 0.000 0.423 31 G N 1.142 109.922 108.800 -0.034 0.000 2.459 31 G HA2 -0.230 3.733 3.960 0.005 0.000 0.217 31 G HA3 -0.230 3.733 3.960 0.005 0.000 0.217 31 G C 1.587 176.469 174.900 -0.030 0.000 1.183 31 G CA 0.819 45.907 45.100 -0.021 0.000 0.776 31 G HN 0.280 nan 8.290 nan 0.000 0.552 32 L N 1.019 122.221 121.223 -0.035 0.000 1.994 32 L HA -0.002 4.342 4.340 0.005 0.000 0.208 32 L C 3.020 179.832 176.870 -0.096 0.000 1.071 32 L CA 2.439 57.257 54.840 -0.037 0.000 0.745 32 L CB -0.746 41.308 42.059 -0.008 0.000 0.892 32 L HN 0.189 nan 8.230 nan 0.000 0.431 33 S N -0.505 115.085 115.700 -0.183 0.000 2.359 33 S HA -0.239 4.235 4.470 0.005 0.000 0.224 33 S C 1.759 176.265 174.600 -0.156 0.000 1.035 33 S CA 1.474 59.516 58.200 -0.263 0.000 1.018 33 S CB -0.557 62.440 63.200 -0.338 0.000 0.876 33 S HN 0.564 nan 8.310 nan 0.000 0.448 34 D N 1.127 121.462 120.400 -0.108 0.000 2.116 34 D HA -0.108 4.535 4.640 0.005 0.000 0.193 34 D C 2.276 178.546 176.300 -0.051 0.000 0.998 34 D CA 1.780 55.738 54.000 -0.071 0.000 0.836 34 D CB -0.134 40.636 40.800 -0.050 0.000 0.951 34 D HN 0.533 nan 8.370 nan 0.000 0.449 35 S N 0.115 115.791 115.700 -0.040 0.000 2.406 35 S HA -0.039 4.434 4.470 0.005 0.000 0.228 35 S C 2.403 176.988 174.600 -0.024 0.000 1.020 35 S CA 0.236 58.423 58.200 -0.022 0.000 0.965 35 S CB -0.533 62.664 63.200 -0.006 0.000 0.798 35 S HN 0.241 nan 8.310 nan 0.000 0.488 36 L N 1.935 123.138 121.223 -0.033 0.000 2.046 36 L HA -0.128 4.215 4.340 0.005 0.000 0.208 36 L C 2.461 179.315 176.870 -0.027 0.000 1.077 36 L CA 1.620 56.448 54.840 -0.019 0.000 0.747 36 L CB -0.961 41.096 42.059 -0.003 0.000 0.896 36 L HN 0.422 nan 8.230 nan 0.000 0.432 37 N N -0.530 118.141 118.700 -0.049 0.000 2.084 37 N HA -0.163 4.580 4.740 0.005 0.000 0.190 37 N C 1.897 177.391 175.510 -0.028 0.000 1.030 37 N CA 0.819 53.844 53.050 -0.042 0.000 0.849 37 N CB -0.024 38.429 38.487 -0.056 0.000 1.012 37 N HN 0.227 nan 8.380 nan 0.000 0.423 38 R N 0.758 121.243 120.500 -0.025 0.000 2.092 38 R HA -0.021 4.322 4.340 0.005 0.000 0.231 38 R C 2.038 178.331 176.300 -0.012 0.000 1.119 38 R CA 0.895 56.986 56.100 -0.016 0.000 0.970 38 R CB -0.720 29.573 30.300 -0.013 0.000 0.864 38 R HN 0.403 nan 8.270 nan 0.000 0.440 39 M N -0.308 119.284 119.600 -0.013 0.000 2.156 39 M HA -0.008 4.475 4.480 0.005 0.000 0.264 39 M C 0.772 177.066 176.300 -0.011 0.000 1.067 39 M CA 1.788 57.082 55.300 -0.011 0.000 1.131 39 M CB -0.094 32.498 32.600 -0.012 0.000 1.368 39 M HN 0.442 nan 8.290 nan 0.000 0.416 40 G N 0.051 108.844 108.800 -0.011 0.000 2.225 40 G HA2 -0.305 3.658 3.960 0.005 0.000 0.267 40 G HA3 -0.305 3.658 3.960 0.005 0.000 0.267 40 G C 0.489 175.381 174.900 -0.012 0.000 1.024 40 G CA 0.908 46.002 45.100 -0.011 0.000 0.784 40 G HN 0.570 nan 8.290 nan 0.000 0.507 41 T N -2.927 111.618 114.554 -0.014 0.000 3.125 41 T HA 0.442 4.795 4.350 0.005 0.000 0.252 41 T C 1.246 175.931 174.700 -0.025 0.000 0.981 41 T CA 0.313 62.401 62.100 -0.020 0.000 1.069 41 T CB 0.390 69.245 68.868 -0.021 0.000 1.091 41 T HN 0.357 nan 8.240 nan 0.000 0.460 42 I N 2.698 123.255 120.570 -0.022 0.000 2.496 42 I HA 0.293 4.466 4.170 0.005 0.000 0.285 42 I C 0.276 176.386 176.117 -0.012 0.000 1.080 42 I CA -0.409 60.876 61.300 -0.026 0.000 1.404 42 I CB 1.067 39.057 38.000 -0.017 0.000 1.403 42 I HN 0.408 nan 8.210 nan 0.000 0.539 43 E N 7.185 127.356 120.200 -0.049 0.000 2.197 43 E HA 0.082 4.435 4.350 0.005 0.000 0.281 43 E C -1.151 175.414 176.600 -0.058 0.000 0.995 43 E CA -0.738 55.631 56.400 -0.052 0.000 0.808 43 E CB 1.137 30.771 29.700 -0.110 0.000 1.093 43 E HN 0.567 nan 8.360 nan 0.000 0.394 44 W N 7.639 128.837 121.300 -0.170 0.000 2.335 44 W HA 0.208 4.871 4.660 0.005 0.000 0.306 44 W C -1.346 175.029 176.519 -0.240 0.000 1.216 44 W CA -0.811 56.428 57.345 -0.178 0.000 1.237 44 W CB 1.062 30.459 29.460 -0.104 0.000 1.243 44 W HN 0.465 nan 8.180 nan 0.000 0.493 45 M N 6.009 125.044 119.600 -0.941 0.000 2.047 45 M HA 0.068 4.551 4.480 0.005 0.000 0.342 45 M C -0.055 175.817 176.300 -0.713 0.000 1.058 45 M CA -0.312 54.485 55.300 -0.838 0.000 0.991 45 M CB 0.858 32.584 32.600 -1.457 0.000 1.474 45 M HN 0.269 nan 8.290 nan 0.000 0.419 46 S N 2.987 118.494 115.700 -0.322 0.000 2.430 46 S HA 0.499 4.972 4.470 0.005 0.000 0.289 46 S C 0.398 175.019 174.600 0.035 0.000 1.143 46 S CA -0.378 57.786 58.200 -0.060 0.000 1.067 46 S CB 0.339 63.663 63.200 0.207 0.000 0.964 46 S HN 0.763 nan 8.310 nan 0.000 0.485 47 T N 3.122 117.723 114.554 0.079 0.000 2.910 47 T HA 0.524 4.877 4.350 0.005 0.000 0.279 47 T C 1.097 175.875 174.700 0.130 0.000 0.989 47 T CA -0.887 61.291 62.100 0.130 0.000 0.968 47 T CB 0.728 69.697 68.868 0.168 0.000 1.135 47 T HN 0.437 nan 8.240 nan 0.000 0.562 48 R N -0.342 120.237 120.500 0.131 0.000 2.173 48 R HA 0.176 4.519 4.340 0.005 0.000 0.208 48 R C 0.500 176.894 176.300 0.157 0.000 1.035 48 R CA 0.690 56.867 56.100 0.128 0.000 1.004 48 R CB -0.680 29.687 30.300 0.112 0.000 0.917 48 R HN 0.765 nan 8.270 nan 0.000 0.462 49 H N 0.114 119.223 119.070 0.064 0.000 2.759 49 H HA 0.196 4.755 4.556 0.005 0.000 0.354 49 H C -0.107 175.261 175.328 0.066 0.000 1.074 49 H CA -0.280 55.789 56.048 0.036 0.000 1.226 49 H CB 1.767 31.496 29.762 -0.056 0.000 1.648 49 H HN -0.192 nan 8.280 nan 0.000 0.529 50 E N 2.455 122.783 120.200 0.213 0.000 2.265 50 E HA -0.163 4.190 4.350 0.005 0.000 0.196 50 E C 1.670 178.432 176.600 0.269 0.000 0.996 50 E CA 1.060 57.602 56.400 0.236 0.000 0.832 50 E CB 0.259 30.090 29.700 0.218 0.000 0.756 50 E HN 0.739 nan 8.360 nan 0.000 0.491 51 E N 0.351 120.826 120.200 0.459 0.000 2.085 51 E HA -0.207 4.146 4.350 0.005 0.000 0.194 51 E C 1.753 178.450 176.600 0.161 0.000 0.994 51 E CA 1.383 57.895 56.400 0.186 0.000 0.801 51 E CB 0.104 29.791 29.700 -0.022 0.000 0.743 51 E HN 0.131 nan 8.360 nan 0.000 0.453 52 V N 1.031 121.057 119.914 0.187 0.000 2.427 52 V HA -0.236 3.887 4.120 0.005 0.000 0.248 52 V C 2.420 178.550 176.094 0.060 0.000 1.051 52 V CA 1.589 63.983 62.300 0.158 0.000 1.048 52 V CB -0.711 31.173 31.823 0.102 0.000 0.666 52 V HN 0.450 nan 8.190 nan 0.000 0.456 53 A N 0.219 123.085 122.820 0.078 0.000 1.908 53 A HA -0.182 4.141 4.320 0.005 0.000 0.218 53 A C 2.436 179.946 177.584 -0.122 0.000 1.181 53 A CA 2.311 54.371 52.037 0.038 0.000 0.627 53 A CB -0.784 18.282 19.000 0.110 0.000 0.818 53 A HN 0.570 nan 8.150 nan 0.000 0.445 54 A N -1.251 121.513 122.820 -0.092 0.000 1.873 54 A HA 0.044 4.367 4.320 0.005 0.000 0.215 54 A C 1.945 179.383 177.584 -0.243 0.000 1.186 54 A CA 1.498 53.423 52.037 -0.187 0.000 0.616 54 A CB -0.768 18.107 19.000 -0.209 0.000 0.823 54 A HN 0.428 nan 8.150 nan 0.000 0.442 55 F N 0.367 120.210 119.950 -0.180 0.000 2.095 55 F HA -0.185 4.346 4.527 0.005 0.000 0.298 55 F C 2.827 178.425 175.800 -0.337 0.000 1.104 55 F CA 1.187 59.062 58.000 -0.209 0.000 1.232 55 F CB -0.692 38.205 39.000 -0.172 0.000 0.987 55 F HN 0.264 nan 8.300 nan 0.000 0.475 56 A N -0.266 122.363 122.820 -0.317 0.000 1.898 56 A HA -0.041 4.283 4.320 0.005 0.000 0.216 56 A C 2.416 179.454 177.584 -0.909 0.000 1.181 56 A CA 1.714 53.291 52.037 -0.767 0.000 0.620 56 A CB -1.347 16.812 19.000 -1.402 0.000 0.819 56 A HN 0.313 nan 8.150 nan 0.000 0.442 57 A N -0.378 121.914 122.820 -0.879 0.000 1.908 57 A HA 0.083 4.406 4.320 0.005 0.000 0.218 57 A C 2.428 179.864 177.584 -0.248 0.000 1.181 57 A CA 2.010 53.738 52.037 -0.514 0.000 0.627 57 A CB -1.453 17.396 19.000 -0.252 0.000 0.818 57 A HN 0.762 nan 8.150 nan 0.000 0.445 58 G N -0.549 108.125 108.800 -0.209 0.000 2.440 58 G HA2 -0.030 3.933 3.960 0.005 0.000 0.218 58 G HA3 -0.030 3.933 3.960 0.005 0.000 0.218 58 G C 1.730 176.574 174.900 -0.093 0.000 1.154 58 G CA 1.533 46.562 45.100 -0.119 0.000 0.767 58 G HN 0.825 nan 8.290 nan 0.000 0.552 59 A N 0.674 123.417 122.820 -0.128 0.000 1.898 59 A HA -0.007 4.317 4.320 0.005 0.000 0.216 59 A C 2.151 179.693 177.584 -0.071 0.000 1.181 59 A CA 1.989 53.968 52.037 -0.096 0.000 0.620 59 A CB -0.470 18.455 19.000 -0.126 0.000 0.819 59 A HN 0.502 nan 8.150 nan 0.000 0.442 60 E N 0.040 120.184 120.200 -0.094 0.000 2.058 60 E HA -0.158 4.195 4.350 0.005 0.000 0.194 60 E C 2.096 178.700 176.600 0.007 0.000 0.997 60 E CA 1.246 57.642 56.400 -0.006 0.000 0.801 60 E CB -0.295 29.454 29.700 0.081 0.000 0.746 60 E HN 0.512 nan 8.360 nan 0.000 0.450 61 A N 0.613 123.427 122.820 -0.010 0.000 1.933 61 A HA -0.246 4.077 4.320 0.005 0.000 0.218 61 A C 2.134 179.730 177.584 0.020 0.000 1.175 61 A CA 1.733 53.774 52.037 0.007 0.000 0.628 61 A CB -0.668 18.331 19.000 -0.001 0.000 0.814 61 A HN 0.359 nan 8.150 nan 0.000 0.444 62 Q N -0.136 119.673 119.800 0.015 0.000 2.061 62 Q HA -0.117 4.226 4.340 0.005 0.000 0.204 62 Q C 1.818 177.847 176.000 0.048 0.000 0.984 62 Q CA 1.975 57.802 55.803 0.039 0.000 0.846 62 Q CB -0.406 28.351 28.738 0.031 0.000 0.902 62 Q HN 0.652 nan 8.270 nan 0.000 0.421 63 L N -0.435 120.805 121.223 0.029 0.000 2.095 63 L HA -0.050 4.293 4.340 0.005 0.000 0.204 63 L C 2.429 179.316 176.870 0.029 0.000 1.080 63 L CA 1.198 56.055 54.840 0.028 0.000 0.759 63 L CB -0.367 41.700 42.059 0.012 0.000 0.914 63 L HN 0.315 nan 8.230 nan 0.000 0.439 64 S N -0.887 114.828 115.700 0.025 0.000 2.470 64 S HA 0.082 4.555 4.470 0.005 0.000 0.225 64 S C 1.677 176.289 174.600 0.020 0.000 1.006 64 S CA 0.468 58.678 58.200 0.018 0.000 0.934 64 S CB 0.188 63.396 63.200 0.013 0.000 0.778 64 S HN 0.492 nan 8.310 nan 0.000 0.517 65 G N 0.457 109.276 108.800 0.032 0.000 2.155 65 G HA2 -0.246 3.717 3.960 0.005 0.000 0.257 65 G HA3 -0.246 3.717 3.960 0.005 0.000 0.257 65 G C -0.185 174.733 174.900 0.030 0.000 0.983 65 G CA 0.516 45.640 45.100 0.040 0.000 0.676 65 G HN 0.629 nan 8.290 nan 0.000 0.528 66 E N -1.352 118.857 120.200 0.014 0.000 2.359 66 E HA 0.627 4.980 4.350 0.005 0.000 0.266 66 E C -0.102 176.497 176.600 -0.003 0.000 0.920 66 E CA -1.292 55.106 56.400 -0.003 0.000 0.788 66 E CB 1.728 31.406 29.700 -0.036 0.000 1.279 66 E HN 0.188 nan 8.360 nan 0.000 0.438 67 L N 1.989 123.199 121.223 -0.021 0.000 2.601 67 L HA 0.189 4.532 4.340 0.005 0.000 0.277 67 L C -0.720 176.133 176.870 -0.030 0.000 1.219 67 L CA 0.816 55.634 54.840 -0.037 0.000 0.915 67 L CB -0.120 41.876 42.059 -0.105 0.000 1.160 67 L HN 0.583 nan 8.230 nan 0.000 0.494 68 A N 4.824 127.638 122.820 -0.011 0.000 2.350 68 A HA 0.878 5.201 4.320 0.005 0.000 0.318 68 A C -1.183 176.410 177.584 0.014 0.000 1.132 68 A CA -0.596 51.455 52.037 0.023 0.000 0.811 68 A CB 1.724 20.746 19.000 0.037 0.000 1.313 68 A HN 0.548 nan 8.150 nan 0.000 0.454 69 V N -0.037 119.916 119.914 0.065 0.000 2.760 69 V HA 0.566 4.689 4.120 0.005 0.000 0.309 69 V C -0.182 175.965 176.094 0.088 0.000 1.077 69 V CA -0.552 61.770 62.300 0.036 0.000 0.910 69 V CB 1.167 32.994 31.823 0.007 0.000 1.008 69 V HN 1.468 nan 8.190 nan 0.000 0.424 70 C N 1.957 121.274 119.300 0.028 0.000 3.044 70 C HA 1.076 5.539 4.460 0.005 0.000 0.315 70 C C -0.091 174.908 174.990 0.015 0.000 1.320 70 C CA -0.561 58.476 59.018 0.031 0.000 1.582 70 C CB 1.159 28.901 27.740 0.004 0.000 2.039 70 C HN 1.483 nan 8.230 nan 0.000 0.466 71 A N 0.183 123.028 122.820 0.042 0.000 2.572 71 A HA 1.009 5.332 4.320 0.005 0.000 0.295 71 A C -0.485 177.188 177.584 0.149 0.000 1.072 71 A CA 0.251 52.357 52.037 0.116 0.000 0.691 71 A CB 1.378 20.536 19.000 0.264 0.000 1.291 71 A HN 2.450 nan 8.150 nan 0.000 0.404 72 G N 0.153 109.033 108.800 0.134 0.000 2.659 72 G HA2 0.645 4.609 3.960 0.005 0.000 0.296 72 G HA3 0.645 4.609 3.960 0.005 0.000 0.296 72 G C -0.075 174.899 174.900 0.124 0.000 1.369 72 G CA 0.250 45.435 45.100 0.140 0.000 0.937 72 G HN 1.572 nan 8.290 nan 0.000 0.485 73 S N -0.996 114.770 115.700 0.110 0.000 2.633 73 S HA 0.419 4.892 4.470 0.005 0.000 0.257 73 S C 1.176 175.813 174.600 0.062 0.000 1.265 73 S CA -0.009 58.238 58.200 0.078 0.000 0.980 73 S CB 0.150 63.385 63.200 0.058 0.000 1.017 73 S HN 1.577 nan 8.310 nan 0.000 0.577 74 C N -0.146 119.185 119.300 0.052 0.000 2.656 74 C HA 0.731 5.195 4.460 0.005 0.000 0.391 74 C C 1.846 176.837 174.990 0.001 0.000 1.300 74 C CA 0.005 59.063 59.018 0.065 0.000 2.302 74 C CB -0.934 26.849 27.740 0.072 0.000 2.655 74 C HN 1.815 nan 8.230 nan 0.000 0.656 75 G N 3.397 112.213 108.800 0.026 0.000 2.602 75 G HA2 -0.246 3.718 3.960 0.005 0.000 0.310 75 G HA3 -0.246 3.718 3.960 0.005 0.000 0.310 75 G C -1.123 173.732 174.900 -0.074 0.000 1.183 75 G CA 0.590 45.663 45.100 -0.045 0.000 0.979 75 G HN 0.612 nan 8.290 nan 0.000 0.545 76 P HA -0.034 nan 4.420 nan 0.000 0.218 76 P C 2.005 179.133 177.300 -0.286 0.000 1.148 76 P CA 2.674 65.621 63.100 -0.255 0.000 0.822 76 P CB -0.732 30.787 31.700 -0.302 0.000 0.784 77 G N 1.206 109.921 108.800 -0.143 0.000 2.511 77 G HA2 -0.310 3.654 3.960 0.005 0.000 0.216 77 G HA3 -0.310 3.654 3.960 0.005 0.000 0.216 77 G C 1.391 176.321 174.900 0.049 0.000 1.218 77 G CA 1.358 46.429 45.100 -0.048 0.000 0.788 77 G HN 0.440 nan 8.290 nan 0.000 0.560 78 N N 0.255 119.009 118.700 0.090 0.000 2.244 78 N HA -0.010 4.733 4.740 0.005 0.000 0.183 78 N C 1.968 177.661 175.510 0.304 0.000 1.016 78 N CA 1.171 54.326 53.050 0.174 0.000 0.866 78 N CB -0.439 38.152 38.487 0.173 0.000 0.980 78 N HN 0.271 nan 8.380 nan 0.000 0.430 79 L N 0.800 122.135 121.223 0.188 0.000 2.079 79 L HA -0.132 4.211 4.340 0.005 0.000 0.210 79 L C 1.869 178.894 176.870 0.259 0.000 1.081 79 L CA 1.808 56.744 54.840 0.160 0.000 0.752 79 L CB -1.097 40.969 42.059 0.012 0.000 0.896 79 L HN 0.363 nan 8.230 nan 0.000 0.433 80 H N -1.359 117.795 119.070 0.140 0.000 2.489 80 H HA -0.131 4.428 4.556 0.005 0.000 0.295 80 H C 2.087 177.544 175.328 0.215 0.000 1.082 80 H CA 0.975 57.132 56.048 0.181 0.000 1.295 80 H CB 0.038 29.829 29.762 0.049 0.000 1.380 80 H HN 0.359 nan 8.280 nan 0.000 0.548 81 L N 0.061 121.465 121.223 0.302 0.000 2.291 81 L HA -0.133 4.211 4.340 0.005 0.000 0.214 81 L C 2.399 179.369 176.870 0.166 0.000 1.120 81 L CA 0.403 55.346 54.840 0.172 0.000 0.799 81 L CB -0.151 41.948 42.059 0.066 0.000 0.925 81 L HN 0.342 nan 8.230 nan 0.000 0.446 82 I N 0.641 121.403 120.570 0.320 0.000 2.151 82 I HA -0.382 3.791 4.170 0.005 0.000 0.243 82 I C 2.350 178.614 176.117 0.246 0.000 1.080 82 I CA 1.771 63.298 61.300 0.379 0.000 1.339 82 I CB 0.018 38.206 38.000 0.312 0.000 1.039 82 I HN 0.382 nan 8.210 nan 0.000 0.409 83 N N 0.663 119.446 118.700 0.138 0.000 2.166 83 N HA -0.126 4.618 4.740 0.005 0.000 0.186 83 N C 1.781 177.162 175.510 -0.216 0.000 1.019 83 N CA 1.667 54.761 53.050 0.073 0.000 0.856 83 N CB -0.423 38.122 38.487 0.098 0.000 0.993 83 N HN 0.415 nan 8.380 nan 0.000 0.426 84 G N 0.166 108.700 108.800 -0.443 0.000 2.403 84 G HA2 -0.112 3.851 3.960 0.005 0.000 0.216 84 G HA3 -0.112 3.851 3.960 0.005 0.000 0.216 84 G C 1.506 176.096 174.900 -0.517 0.000 1.154 84 G CA 0.440 44.974 45.100 -0.944 0.000 0.784 84 G HN 0.307 nan 8.290 nan 0.000 0.538 85 L N -0.847 120.217 121.223 -0.266 0.000 2.093 85 L HA 0.050 4.393 4.340 0.005 0.000 0.208 85 L C 2.618 179.335 176.870 -0.254 0.000 1.085 85 L CA 0.592 55.293 54.840 -0.232 0.000 0.755 85 L CB -0.420 41.518 42.059 -0.202 0.000 0.904 85 L HN 0.111 nan 8.230 nan 0.000 0.435 86 F N 0.809 120.554 119.950 -0.342 0.000 2.126 86 F HA -0.304 4.227 4.527 0.006 0.000 0.299 86 F C 2.348 177.846 175.800 -0.502 0.000 1.096 86 F CA 2.119 59.818 58.000 -0.503 0.000 1.255 86 F CB -0.327 38.071 39.000 -1.004 0.000 0.997 86 F HN 0.181 nan 8.300 nan 0.000 0.479 87 D N -0.767 119.448 120.400 -0.308 0.000 2.117 87 D HA -0.180 4.463 4.640 0.005 0.000 0.197 87 D C 2.236 178.474 176.300 -0.104 0.000 0.987 87 D CA 1.590 55.525 54.000 -0.108 0.000 0.829 87 D CB -0.298 40.483 40.800 -0.031 0.000 0.961 87 D HN 0.246 nan 8.370 nan 0.000 0.460 88 C N -0.411 118.794 119.300 -0.158 0.000 2.413 88 C HA -0.119 4.344 4.460 0.005 0.000 0.276 88 C C 2.542 177.480 174.990 -0.086 0.000 1.236 88 C CA 1.134 60.083 59.018 -0.115 0.000 1.735 88 C CB -1.464 26.195 27.740 -0.134 0.000 2.031 88 C HN 0.514 nan 8.230 nan 0.000 0.474 89 H N 0.674 119.617 119.070 -0.211 0.000 2.357 89 H HA -0.012 4.547 4.556 0.005 0.000 0.301 89 H C 2.430 177.672 175.328 -0.144 0.000 1.082 89 H CA 1.456 57.383 56.048 -0.202 0.000 1.342 89 H CB -0.094 29.489 29.762 -0.298 0.000 1.389 89 H HN 0.175 nan 8.280 nan 0.000 0.511 90 R N 0.252 120.674 120.500 -0.131 0.000 2.148 90 R HA -0.019 4.324 4.340 0.005 0.000 0.227 90 R C 1.071 177.106 176.300 -0.443 0.000 1.103 90 R CA 0.774 56.764 56.100 -0.183 0.000 0.983 90 R CB -0.256 30.055 30.300 0.017 0.000 0.874 90 R HN 0.438 nan 8.270 nan 0.000 0.451 91 N N 0.481 118.990 118.700 -0.319 0.000 2.461 91 N HA -0.049 4.694 4.740 0.005 0.000 0.188 91 N C -0.524 174.795 175.510 -0.317 0.000 1.134 91 N CA 0.238 53.097 53.050 -0.318 0.000 0.878 91 N CB -0.197 38.226 38.487 -0.106 0.000 0.972 91 N HN 0.403 nan 8.380 nan 0.000 0.456 92 H N -2.163 116.869 119.070 -0.062 0.000 2.756 92 H HA -0.111 4.448 4.556 0.006 0.000 0.315 92 H C -0.357 174.965 175.328 -0.010 0.000 1.210 92 H CA 0.230 56.241 56.048 -0.061 0.000 1.150 92 H CB -2.186 27.565 29.762 -0.019 0.000 1.463 92 H HN 0.046 nan 8.280 nan 0.000 0.427 93 V N -2.181 117.764 119.914 0.052 0.000 2.667 93 V HA 0.639 4.762 4.120 0.005 0.000 0.308 93 V C -2.298 173.823 176.094 0.045 0.000 1.048 93 V CA -2.652 59.678 62.300 0.052 0.000 0.928 93 V CB 2.380 34.215 31.823 0.020 0.000 1.004 93 V HN -0.026 nan 8.190 nan 0.000 0.444 94 P HA 0.330 nan 4.420 nan 0.000 0.274 94 P C -0.773 176.539 177.300 0.019 0.000 1.291 94 P CA 0.067 63.205 63.100 0.062 0.000 0.815 94 P CB 1.099 32.841 31.700 0.069 0.000 0.897 95 V N 5.519 125.436 119.914 0.004 0.000 2.686 95 V HA 0.282 4.406 4.120 0.005 0.000 0.306 95 V C -0.089 175.981 176.094 -0.041 0.000 1.065 95 V CA -0.870 61.410 62.300 -0.032 0.000 0.894 95 V CB 2.331 34.114 31.823 -0.068 0.000 1.004 95 V HN 0.343 nan 8.190 nan 0.000 0.424 96 L N 4.708 125.903 121.223 -0.047 0.000 2.282 96 L HA 0.885 5.229 4.340 0.005 0.000 0.288 96 L C 0.268 177.095 176.870 -0.073 0.000 1.033 96 L CA 0.051 54.859 54.840 -0.053 0.000 0.807 96 L CB 1.217 43.242 42.059 -0.057 0.000 1.209 96 L HN 0.785 nan 8.230 nan 0.000 0.423 97 A N 6.587 129.340 122.820 -0.112 0.000 2.271 97 A HA 0.661 4.984 4.320 0.005 0.000 0.317 97 A C -0.512 177.005 177.584 -0.112 0.000 1.245 97 A CA -0.465 51.482 52.037 -0.151 0.000 0.857 97 A CB 0.161 18.977 19.000 -0.307 0.000 1.175 97 A HN 0.713 nan 8.150 nan 0.000 0.512 98 I N 2.773 123.313 120.570 -0.050 0.000 2.291 98 I HA 0.369 4.542 4.170 0.005 0.000 0.290 98 I C 0.687 176.799 176.117 -0.008 0.000 1.050 98 I CA 0.003 61.298 61.300 -0.009 0.000 1.245 98 I CB 1.499 39.525 38.000 0.043 0.000 1.405 98 I HN 0.677 nan 8.210 nan 0.000 0.478 99 A N 6.242 129.044 122.820 -0.030 0.000 2.341 99 A HA 0.741 5.065 4.320 0.005 0.000 0.326 99 A C 0.488 178.108 177.584 0.059 0.000 1.402 99 A CA -0.494 51.545 52.037 0.003 0.000 0.957 99 A CB 0.202 19.190 19.000 -0.019 0.000 1.151 99 A HN 0.775 nan 8.150 nan 0.000 0.533 100 A N 2.277 125.148 122.820 0.085 0.000 2.466 100 A HA 0.508 4.831 4.320 0.005 0.000 0.238 100 A C 0.125 177.808 177.584 0.165 0.000 1.074 100 A CA 0.290 52.391 52.037 0.107 0.000 0.774 100 A CB 0.008 19.061 19.000 0.088 0.000 1.015 100 A HN 1.037 nan 8.150 nan 0.000 0.498 101 H N 0.038 119.122 119.070 0.024 0.000 2.946 101 H HA 0.586 5.145 4.556 0.005 0.000 0.365 101 H C 0.074 175.407 175.328 0.008 0.000 1.197 101 H CA -0.754 55.300 56.048 0.010 0.000 1.131 101 H CB 0.978 30.741 29.762 0.002 0.000 1.849 101 H HN 0.740 nan 8.280 nan 0.000 0.555 102 I N 0.125 120.506 120.570 -0.314 0.000 3.194 102 I HA 0.342 4.515 4.170 0.005 0.000 0.283 102 I C -2.121 173.829 176.117 -0.280 0.000 1.199 102 I CA -1.965 59.201 61.300 -0.224 0.000 1.328 102 I CB 0.039 37.937 38.000 -0.169 0.000 1.404 102 I HN 0.352 nan 8.210 nan 0.000 0.618 103 P HA 0.012 nan 4.420 nan 0.000 0.265 103 P C 0.534 177.690 177.300 -0.241 0.000 1.193 103 P CA 0.032 63.019 63.100 -0.188 0.000 0.765 103 P CB 0.869 32.456 31.700 -0.188 0.000 0.823 104 S N 1.626 117.226 115.700 -0.167 0.000 2.419 104 S HA -0.182 4.292 4.470 0.005 0.000 0.235 104 S C 1.750 176.264 174.600 -0.143 0.000 1.019 104 S CA 1.514 59.628 58.200 -0.144 0.000 0.982 104 S CB -1.351 61.809 63.200 -0.067 0.000 0.789 104 S HN 0.515 nan 8.310 nan 0.000 0.490 105 S N 1.527 117.136 115.700 -0.151 0.000 2.447 105 S HA -0.004 4.469 4.470 0.005 0.000 0.233 105 S C 1.397 175.887 174.600 -0.183 0.000 1.006 105 S CA 0.724 58.840 58.200 -0.139 0.000 0.957 105 S CB -0.331 62.793 63.200 -0.126 0.000 0.773 105 S HN 0.516 nan 8.310 nan 0.000 0.507 106 E N 0.766 120.791 120.200 -0.291 0.000 2.472 106 E HA 0.356 4.710 4.350 0.005 0.000 0.196 106 E C 0.383 176.866 176.600 -0.195 0.000 1.033 106 E CA -0.276 55.907 56.400 -0.362 0.000 0.886 106 E CB -0.155 28.984 29.700 -0.934 0.000 0.944 106 E HN 0.603 nan 8.360 nan 0.000 0.492 107 I N 1.074 121.542 120.570 -0.171 0.000 2.775 107 I HA -0.030 4.144 4.170 0.005 0.000 0.290 107 I C 1.432 177.538 176.117 -0.017 0.000 1.203 107 I CA 1.308 62.544 61.300 -0.106 0.000 1.433 107 I CB 0.342 38.286 38.000 -0.094 0.000 1.354 107 I HN 0.290 nan 8.210 nan 0.000 0.579 108 G N 3.828 112.652 108.800 0.039 0.000 2.175 108 G HA2 -0.284 3.679 3.960 0.005 0.000 0.244 108 G HA3 -0.284 3.679 3.960 0.005 0.000 0.244 108 G C 0.675 175.621 174.900 0.077 0.000 0.982 108 G CA 0.426 45.581 45.100 0.091 0.000 0.641 108 G HN 0.767 nan 8.290 nan 0.000 0.527 109 S N -0.694 115.051 115.700 0.075 0.000 2.559 109 S HA 0.488 4.961 4.470 0.005 0.000 0.226 109 S C 1.698 176.366 174.600 0.113 0.000 1.000 109 S CA 1.076 59.326 58.200 0.083 0.000 0.948 109 S CB 0.774 64.017 63.200 0.072 0.000 0.870 109 S HN 2.278 nan 8.310 nan 0.000 0.497 110 G N 1.217 110.093 108.800 0.127 0.000 2.291 110 G HA2 -0.280 3.683 3.960 0.005 0.000 0.271 110 G HA3 -0.280 3.683 3.960 0.005 0.000 0.271 110 G C -0.325 174.671 174.900 0.159 0.000 1.099 110 G CA 0.043 45.217 45.100 0.122 0.000 0.919 110 G HN 0.628 nan 8.290 nan 0.000 0.496 111 Y N -0.222 120.099 120.300 0.034 0.000 2.299 111 Y HA 0.601 5.155 4.550 0.006 0.000 0.335 111 Y C 0.841 176.800 175.900 0.097 0.000 1.287 111 Y CA -1.644 56.490 58.100 0.058 0.000 1.424 111 Y CB 0.333 38.806 38.460 0.023 0.000 1.326 111 Y HN 0.417 nan 8.280 nan 0.000 0.567 112 F N 4.550 124.004 119.950 -0.826 0.000 2.604 112 F HA -0.051 4.479 4.527 0.005 0.000 0.393 112 F C 0.873 176.524 175.800 -0.249 0.000 1.043 112 F CA 0.894 58.548 58.000 -0.576 0.000 1.227 112 F CB -0.047 38.478 39.000 -0.791 0.000 1.016 112 F HN 0.786 nan 8.300 nan 0.000 0.556 113 Q N 0.812 120.239 119.800 -0.622 0.000 2.362 113 Q HA -0.338 4.005 4.340 0.005 0.000 0.220 113 Q C 0.256 176.159 176.000 -0.163 0.000 0.713 113 Q CA 1.341 56.854 55.803 -0.485 0.000 1.345 113 Q CB -1.546 26.804 28.738 -0.647 0.000 1.570 113 Q HN 0.856 nan 8.270 nan 0.000 0.701 114 E N 1.593 121.764 120.200 -0.049 0.000 2.480 114 E HA 0.115 4.468 4.350 0.005 0.000 0.258 114 E C 0.217 176.838 176.600 0.035 0.000 0.984 114 E CA 1.137 57.554 56.400 0.028 0.000 0.930 114 E CB 0.554 30.298 29.700 0.073 0.000 0.936 114 E HN 0.280 nan 8.360 nan 0.000 0.466 115 T N 1.536 116.127 114.554 0.061 0.000 2.716 115 T HA 0.378 4.731 4.350 0.005 0.000 0.286 115 T C -0.874 173.832 174.700 0.010 0.000 1.052 115 T CA -0.945 61.203 62.100 0.081 0.000 1.024 115 T CB 1.000 69.885 68.868 0.029 0.000 1.349 115 T HN 0.485 nan 8.240 nan 0.000 0.525 116 H N 0.786 119.849 119.070 -0.011 0.000 2.530 116 H HA 0.407 4.966 4.556 0.005 0.000 0.246 116 H C -2.193 173.053 175.328 -0.136 0.000 1.346 116 H CA -1.810 54.201 56.048 -0.062 0.000 1.424 116 H CB 1.180 30.926 29.762 -0.027 0.000 1.445 116 H HN 0.392 nan 8.280 nan 0.000 0.511 117 P HA -0.210 nan 4.420 nan 0.000 0.218 117 P C 1.673 179.009 177.300 0.060 0.000 1.148 117 P CA 0.956 64.041 63.100 -0.026 0.000 0.822 117 P CB 0.441 32.185 31.700 0.074 0.000 0.784 118 Q N 0.200 119.992 119.800 -0.014 0.000 2.364 118 Q HA -0.148 4.195 4.340 0.005 0.000 0.207 118 Q C 1.279 177.279 176.000 0.000 0.000 0.970 118 Q CA 1.591 57.396 55.803 0.003 0.000 0.888 118 Q CB -0.766 27.953 28.738 -0.030 0.000 0.951 118 Q HN 0.366 nan 8.270 nan 0.000 0.469 119 E N 0.580 120.778 120.200 -0.004 0.000 2.162 119 E HA 0.120 4.473 4.350 0.005 0.000 0.193 119 E C 2.232 178.784 176.600 -0.079 0.000 0.953 119 E CA 0.209 56.589 56.400 -0.033 0.000 0.849 119 E CB 0.060 29.741 29.700 -0.033 0.000 0.810 119 E HN 0.167 nan 8.360 nan 0.000 0.470 120 L N 0.163 121.288 121.223 -0.164 0.000 2.043 120 L HA -0.174 4.169 4.340 0.005 0.000 0.212 120 L C 1.597 178.266 176.870 -0.336 0.000 1.075 120 L CA 1.182 55.830 54.840 -0.321 0.000 0.752 120 L CB -0.212 41.493 42.059 -0.589 0.000 0.891 120 L HN 0.126 nan 8.230 nan 0.000 0.432 121 F N -1.118 118.788 119.950 -0.072 0.000 2.732 121 F HA 0.114 4.644 4.527 0.005 0.000 0.303 121 F C 2.260 177.941 175.800 -0.199 0.000 1.110 121 F CA -0.036 57.880 58.000 -0.141 0.000 1.355 121 F CB -0.492 38.419 39.000 -0.149 0.000 1.081 121 F HN -0.078 nan 8.300 nan 0.000 0.565 122 R N 1.040 121.528 120.500 -0.020 0.000 2.096 122 R HA -0.238 4.105 4.340 0.005 0.000 0.240 122 R C 2.180 178.408 176.300 -0.120 0.000 1.139 122 R CA 2.146 58.208 56.100 -0.063 0.000 0.952 122 R CB -0.275 30.001 30.300 -0.040 0.000 0.854 122 R HN 0.381 nan 8.270 nan 0.000 0.436 123 E N -0.074 120.060 120.200 -0.111 0.000 2.152 123 E HA -0.149 4.204 4.350 0.005 0.000 0.192 123 E C 0.865 177.216 176.600 -0.416 0.000 0.983 123 E CA 1.214 57.541 56.400 -0.121 0.000 0.818 123 E CB 0.094 29.852 29.700 0.097 0.000 0.758 123 E HN 0.624 nan 8.360 nan 0.000 0.467 124 C N 0.829 119.695 119.300 -0.723 0.000 2.395 124 C HA 0.579 5.042 4.460 0.005 0.000 0.315 124 C C 0.270 174.649 174.990 -1.019 0.000 1.399 124 C CA -0.463 57.902 59.018 -1.089 0.000 1.788 124 C CB -1.688 25.089 27.740 -1.605 0.000 2.564 124 C HN 0.188 nan 8.230 nan 0.000 0.552 125 S N -1.212 113.868 115.700 -1.033 0.000 2.615 125 S HA 0.484 4.957 4.470 0.005 0.000 0.269 125 S C -0.170 174.092 174.600 -0.564 0.000 1.161 125 S CA -0.419 57.220 58.200 -0.935 0.000 0.817 125 S CB 0.355 63.319 63.200 -0.393 0.000 1.131 125 S HN 0.716 nan 8.310 nan 0.000 0.467 126 H N -0.391 118.625 119.070 -0.090 0.000 2.672 126 H HA 0.405 4.964 4.556 0.006 0.000 0.277 126 H C -0.818 174.594 175.328 0.141 0.000 1.074 126 H CA -0.357 55.740 56.048 0.081 0.000 1.173 126 H CB 0.318 30.200 29.762 0.200 0.000 1.558 126 H HN 0.612 nan 8.280 nan 0.000 0.539 127 Y N 0.776 121.191 120.300 0.193 0.000 2.436 127 Y HA 0.413 4.966 4.550 0.005 0.000 0.327 127 Y C -1.946 173.975 175.900 0.035 0.000 1.138 127 Y CA -1.488 56.679 58.100 0.111 0.000 1.042 127 Y CB 1.998 40.539 38.460 0.135 0.000 1.302 127 Y HN 0.282 nan 8.280 nan 0.000 0.439 128 C N 7.154 126.129 119.300 -0.542 0.000 2.968 128 C HA 0.657 5.120 4.460 0.005 0.000 0.389 128 C C -1.973 172.784 174.990 -0.389 0.000 1.068 128 C CA -0.093 58.742 59.018 -0.305 0.000 1.272 128 C CB 0.112 27.774 27.740 -0.131 0.000 1.711 128 C HN 0.881 nan 8.230 nan 0.000 0.501 129 E N 3.210 123.236 120.200 -0.291 0.000 2.390 129 E HA 0.413 4.766 4.350 0.005 0.000 0.277 129 E C -1.518 175.056 176.600 -0.044 0.000 0.939 129 E CA -0.751 55.538 56.400 -0.186 0.000 0.769 129 E CB 2.299 31.866 29.700 -0.223 0.000 1.251 129 E HN 0.600 nan 8.360 nan 0.000 0.450 130 L N 1.374 122.585 121.223 -0.020 0.000 2.292 130 L HA 0.268 4.611 4.340 0.005 0.000 0.284 130 L C -0.866 176.031 176.870 0.045 0.000 1.065 130 L CA -0.471 54.378 54.840 0.016 0.000 0.806 130 L CB 1.238 43.312 42.059 0.025 0.000 1.175 130 L HN 0.286 nan 8.230 nan 0.000 0.431 131 V N 5.899 125.850 119.914 0.061 0.000 2.304 131 V HA 0.217 4.340 4.120 0.005 0.000 0.262 131 V C 1.005 177.134 176.094 0.057 0.000 1.061 131 V CA 0.127 62.465 62.300 0.063 0.000 0.872 131 V CB 0.179 32.044 31.823 0.070 0.000 1.077 131 V HN 1.027 nan 8.190 nan 0.000 0.480 132 S N 2.250 117.978 115.700 0.047 0.000 2.458 132 S HA 0.024 4.497 4.470 0.005 0.000 0.223 132 S C 0.960 175.573 174.600 0.023 0.000 1.019 132 S CA 0.548 58.770 58.200 0.037 0.000 0.937 132 S CB 0.268 63.487 63.200 0.031 0.000 0.788 132 S HN 0.683 nan 8.310 nan 0.000 0.511 133 S N 0.616 116.329 115.700 0.021 0.000 2.521 133 S HA 0.453 4.926 4.470 0.005 0.000 0.295 133 S C -2.496 172.107 174.600 0.004 0.000 1.098 133 S CA -1.807 56.398 58.200 0.010 0.000 0.999 133 S CB 1.546 64.750 63.200 0.007 0.000 1.034 133 S HN -0.169 nan 8.310 nan 0.000 0.483 134 P HA -0.108 nan 4.420 nan 0.000 0.217 134 P C 1.011 178.284 177.300 -0.045 0.000 1.148 134 P CA 1.039 64.125 63.100 -0.024 0.000 0.828 134 P CB 0.148 31.830 31.700 -0.029 0.000 0.783 135 E N -0.312 119.868 120.200 -0.032 0.000 2.265 135 E HA -0.184 4.169 4.350 0.005 0.000 0.196 135 E C 1.928 178.512 176.600 -0.026 0.000 0.996 135 E CA 0.954 57.331 56.400 -0.037 0.000 0.832 135 E CB -0.406 29.281 29.700 -0.021 0.000 0.756 135 E HN 0.518 nan 8.360 nan 0.000 0.491 136 Q N 0.006 119.803 119.800 -0.004 0.000 2.172 136 Q HA -0.084 4.259 4.340 0.005 0.000 0.200 136 Q C 2.170 178.185 176.000 0.025 0.000 0.964 136 Q CA 0.442 56.258 55.803 0.022 0.000 0.855 136 Q CB -0.111 28.654 28.738 0.045 0.000 0.918 136 Q HN 0.152 nan 8.270 nan 0.000 0.444 137 I N 1.317 121.884 120.570 -0.005 0.000 2.264 137 I HA -0.179 3.994 4.170 0.005 0.000 0.248 137 I C -1.188 174.966 176.117 0.063 0.000 1.111 137 I CA 1.231 62.550 61.300 0.030 0.000 1.382 137 I CB -0.601 37.411 38.000 0.020 0.000 1.060 137 I HN 0.081 nan 8.210 nan 0.000 0.418 138 P HA -0.138 nan 4.420 nan 0.000 0.216 138 P C 1.498 178.873 177.300 0.126 0.000 1.153 138 P CA 1.401 64.550 63.100 0.082 0.000 0.844 138 P CB 0.005 31.696 31.700 -0.016 0.000 0.787 139 Q N -0.750 119.096 119.800 0.077 0.000 2.049 139 Q HA -0.070 4.273 4.340 0.005 0.000 0.198 139 Q C 2.198 178.243 176.000 0.075 0.000 0.971 139 Q CA 1.172 57.020 55.803 0.074 0.000 0.833 139 Q CB -1.524 27.252 28.738 0.062 0.000 0.896 139 Q HN 0.036 nan 8.270 nan 0.000 0.434 140 V N 0.548 120.528 119.914 0.110 0.000 2.295 140 V HA -0.226 3.897 4.120 0.005 0.000 0.246 140 V C 2.056 178.190 176.094 0.067 0.000 1.049 140 V CA 1.532 63.926 62.300 0.155 0.000 1.024 140 V CB -0.535 31.417 31.823 0.215 0.000 0.648 140 V HN 0.296 nan 8.190 nan 0.000 0.447 141 L N 0.591 121.879 121.223 0.108 0.000 2.056 141 L HA -0.053 4.290 4.340 0.005 0.000 0.207 141 L C 2.446 179.350 176.870 0.057 0.000 1.078 141 L CA 2.273 57.165 54.840 0.087 0.000 0.749 141 L CB -0.916 41.241 42.059 0.162 0.000 0.901 141 L HN 0.228 nan 8.230 nan 0.000 0.433 142 A N -0.252 122.642 122.820 0.123 0.000 1.877 142 A HA -0.195 4.128 4.320 0.005 0.000 0.216 142 A C 2.250 179.884 177.584 0.084 0.000 1.186 142 A CA 2.209 54.367 52.037 0.202 0.000 0.620 142 A CB -0.873 18.239 19.000 0.186 0.000 0.822 142 A HN 0.493 nan 8.150 nan 0.000 0.443 143 I N -0.290 120.219 120.570 -0.101 0.000 2.202 143 I HA -0.243 3.930 4.170 0.005 0.000 0.242 143 I C 2.998 178.844 176.117 -0.452 0.000 1.091 143 I CA 0.967 62.093 61.300 -0.290 0.000 1.368 143 I CB -0.439 37.287 38.000 -0.456 0.000 1.058 143 I HN 0.344 nan 8.210 nan 0.000 0.410 144 A N 0.858 123.321 122.820 -0.596 0.000 1.892 144 A HA -0.275 4.048 4.320 0.005 0.000 0.218 144 A C 2.363 179.887 177.584 -0.100 0.000 1.188 144 A CA 2.139 53.968 52.037 -0.347 0.000 0.631 144 A CB -0.695 18.249 19.000 -0.093 0.000 0.822 144 A HN 0.368 nan 8.150 nan 0.000 0.447 145 M N -2.195 117.360 119.600 -0.077 0.000 2.156 145 M HA -0.078 4.405 4.480 0.005 0.000 0.264 145 M C 2.404 178.760 176.300 0.094 0.000 1.067 145 M CA 1.725 56.967 55.300 -0.097 0.000 1.131 145 M CB -0.187 32.160 32.600 -0.421 0.000 1.368 145 M HN 0.367 nan 8.290 nan 0.000 0.416 146 R N 0.654 121.299 120.500 0.242 0.000 2.081 146 R HA -0.096 4.247 4.340 0.005 0.000 0.235 146 R C 1.983 178.335 176.300 0.087 0.000 1.131 146 R CA 1.613 57.868 56.100 0.259 0.000 0.960 146 R CB -0.024 30.380 30.300 0.172 0.000 0.856 146 R HN 0.209 nan 8.270 nan 0.000 0.436 147 K N -0.669 119.719 120.400 -0.020 0.000 2.057 147 K HA -0.049 4.274 4.320 0.005 0.000 0.206 147 K C 2.028 178.626 176.600 -0.004 0.000 1.050 147 K CA 1.267 57.462 56.287 -0.153 0.000 0.935 147 K CB -0.126 32.201 32.500 -0.290 0.000 0.715 147 K HN 0.216 nan 8.250 nan 0.000 0.439 148 A N 0.829 123.767 122.820 0.197 0.000 1.883 148 A HA -0.148 4.175 4.320 0.005 0.000 0.217 148 A C 2.335 180.037 177.584 0.197 0.000 1.186 148 A CA 1.626 53.845 52.037 0.302 0.000 0.624 148 A CB -0.659 18.433 19.000 0.154 0.000 0.822 148 A HN 0.080 nan 8.150 nan 0.000 0.444 149 V N -0.423 119.579 119.914 0.147 0.000 2.283 149 V HA -0.161 3.962 4.120 0.005 0.000 0.243 149 V C 2.510 178.685 176.094 0.135 0.000 1.039 149 V CA 1.861 64.252 62.300 0.152 0.000 1.016 149 V CB -0.604 31.348 31.823 0.216 0.000 0.650 149 V HN 0.535 nan 8.190 nan 0.000 0.449 150 L N -0.299 120.988 121.223 0.106 0.000 2.209 150 L HA 0.008 4.351 4.340 0.005 0.000 0.207 150 L C 1.945 178.836 176.870 0.035 0.000 1.094 150 L CA 1.314 56.191 54.840 0.061 0.000 0.790 150 L CB -0.441 41.638 42.059 0.034 0.000 0.932 150 L HN 0.381 nan 8.230 nan 0.000 0.447 151 N N 0.107 118.814 118.700 0.011 0.000 2.467 151 N HA 0.045 4.788 4.740 0.005 0.000 0.184 151 N C -0.499 175.116 175.510 0.175 0.000 1.106 151 N CA -0.159 52.903 53.050 0.020 0.000 0.892 151 N CB 0.241 38.609 38.487 -0.199 0.000 0.969 151 N HN 0.075 nan 8.380 nan 0.000 0.454 152 R N -0.134 120.490 120.500 0.208 0.000 2.983 152 R HA -0.135 4.208 4.340 0.005 0.000 0.272 152 R C -0.229 176.197 176.300 0.210 0.000 0.926 152 R CA 0.216 56.427 56.100 0.186 0.000 0.667 152 R CB -1.941 28.427 30.300 0.114 0.000 1.540 152 R HN 0.436 nan 8.270 nan 0.000 0.467 153 G N -0.928 108.010 108.800 0.230 0.000 2.348 153 G HA2 0.435 4.398 3.960 0.005 0.000 0.296 153 G HA3 0.435 4.398 3.960 0.005 0.000 0.296 153 G C -1.166 173.714 174.900 -0.033 0.000 1.258 153 G CA -0.529 44.585 45.100 0.023 0.000 0.868 153 G HN 0.138 nan 8.290 nan 0.000 0.488 154 V N 0.797 120.668 119.914 -0.072 0.000 2.509 154 V HA 0.657 4.780 4.120 0.005 0.000 0.284 154 V C 0.168 176.140 176.094 -0.203 0.000 1.047 154 V CA -0.258 61.949 62.300 -0.155 0.000 0.952 154 V CB 1.327 33.013 31.823 -0.228 0.000 0.988 154 V HN 0.701 nan 8.190 nan 0.000 0.469 155 S N 2.943 118.629 115.700 -0.024 0.000 2.513 155 S HA 0.743 5.216 4.470 0.005 0.000 0.299 155 S C -0.703 173.899 174.600 0.005 0.000 1.087 155 S CA -0.552 57.710 58.200 0.103 0.000 1.012 155 S CB 2.002 65.324 63.200 0.204 0.000 1.044 155 S HN 0.441 nan 8.310 nan 0.000 0.485 156 V N 2.833 122.761 119.914 0.023 0.000 2.540 156 V HA 0.530 4.653 4.120 0.005 0.000 0.302 156 V C -0.709 175.399 176.094 0.024 0.000 1.035 156 V CA -0.662 61.589 62.300 -0.082 0.000 0.873 156 V CB 1.853 33.543 31.823 -0.223 0.000 0.992 156 V HN 0.665 nan 8.190 nan 0.000 0.428 157 V N 5.439 125.361 119.914 0.014 0.000 2.378 157 V HA 0.438 4.561 4.120 0.005 0.000 0.288 157 V C -0.212 175.893 176.094 0.019 0.000 1.016 157 V CA -0.565 61.770 62.300 0.060 0.000 0.840 157 V CB 1.919 33.793 31.823 0.085 0.000 0.994 157 V HN 0.625 nan 8.190 nan 0.000 0.431 158 V N 6.574 126.498 119.914 0.018 0.000 2.370 158 V HA 0.480 4.603 4.120 0.005 0.000 0.279 158 V C -0.372 175.753 176.094 0.052 0.000 1.029 158 V CA -0.493 61.810 62.300 0.005 0.000 0.870 158 V CB 1.502 33.288 31.823 -0.062 0.000 0.984 158 V HN 0.627 nan 8.190 nan 0.000 0.451 159 L N 8.940 130.214 121.223 0.085 0.000 2.442 159 L HA 0.632 4.975 4.340 0.005 0.000 0.261 159 L C -2.644 174.301 176.870 0.124 0.000 1.000 159 L CA -1.808 53.090 54.840 0.096 0.000 0.882 159 L CB 1.883 43.987 42.059 0.076 0.000 1.207 159 L HN 0.373 nan 8.230 nan 0.000 0.443 160 P HA 0.153 nan 4.420 nan 0.000 0.266 160 P C 0.846 178.168 177.300 0.038 0.000 1.195 160 P CA 0.193 63.338 63.100 0.075 0.000 0.768 160 P CB 0.835 32.544 31.700 0.016 0.000 0.838 161 G N 2.982 111.794 108.800 0.021 0.000 2.432 161 G HA2 -0.251 3.712 3.960 0.005 0.000 0.219 161 G HA3 -0.251 3.712 3.960 0.005 0.000 0.219 161 G C 1.033 175.936 174.900 0.004 0.000 1.135 161 G CA 0.694 45.804 45.100 0.017 0.000 0.767 161 G HN 0.577 nan 8.290 nan 0.000 0.550 162 D N 0.799 121.192 120.400 -0.011 0.000 2.123 162 D HA -0.090 4.553 4.640 0.005 0.000 0.200 162 D C 2.478 178.774 176.300 -0.005 0.000 0.976 162 D CA 0.931 54.922 54.000 -0.015 0.000 0.831 162 D CB -0.836 39.944 40.800 -0.033 0.000 0.974 162 D HN 0.242 nan 8.370 nan 0.000 0.469 163 V N 1.686 121.601 119.914 0.001 0.000 2.407 163 V HA -0.180 3.943 4.120 0.005 0.000 0.248 163 V C 2.928 179.033 176.094 0.019 0.000 1.055 163 V CA 1.666 63.972 62.300 0.010 0.000 1.049 163 V CB -0.981 30.854 31.823 0.020 0.000 0.662 163 V HN 0.362 nan 8.190 nan 0.000 0.455 164 A N -0.326 122.509 122.820 0.025 0.000 1.978 164 A HA -0.151 4.172 4.320 0.005 0.000 0.220 164 A C 2.096 179.694 177.584 0.023 0.000 1.170 164 A CA 1.709 53.764 52.037 0.031 0.000 0.636 164 A CB -0.466 18.552 19.000 0.030 0.000 0.810 164 A HN 0.550 nan 8.150 nan 0.000 0.448 165 L N -1.255 119.975 121.223 0.012 0.000 2.592 165 L HA 0.090 4.433 4.340 0.005 0.000 0.227 165 L C 0.645 177.519 176.870 0.006 0.000 1.127 165 L CA 0.009 54.853 54.840 0.007 0.000 0.884 165 L CB -0.059 42.001 42.059 0.000 0.000 1.065 165 L HN 0.205 nan 8.230 nan 0.000 0.457 166 K N 0.550 120.953 120.400 0.006 0.000 2.107 166 K HA 0.263 4.586 4.320 0.005 0.000 0.251 166 K C -2.308 174.295 176.600 0.004 0.000 1.012 166 K CA -1.859 54.429 56.287 0.002 0.000 0.920 166 K CB 0.346 32.845 32.500 -0.002 0.000 1.033 166 K HN -0.256 nan 8.250 nan 0.000 0.478 167 P HA -0.004 nan 4.420 nan 0.000 0.271 167 P C -1.049 176.242 177.300 -0.015 0.000 1.220 167 P CA -0.007 63.092 63.100 -0.001 0.000 0.768 167 P CB 0.784 32.482 31.700 -0.004 0.000 0.848 168 A N 6.214 129.025 122.820 -0.016 0.000 2.448 168 A HA 0.348 4.671 4.320 0.005 0.000 0.239 168 A C -2.004 175.525 177.584 -0.092 0.000 1.080 168 A CA -1.010 50.980 52.037 -0.079 0.000 0.779 168 A CB -1.364 17.594 19.000 -0.071 0.000 1.026 168 A HN 0.414 nan 8.150 nan 0.000 0.499 169 P HA 0.084 nan 4.420 nan 0.000 0.265 169 P C 0.298 177.555 177.300 -0.073 0.000 1.193 169 P CA 0.138 63.175 63.100 -0.104 0.000 0.765 169 P CB 0.447 32.067 31.700 -0.133 0.000 0.823 170 E N 2.053 122.234 120.200 -0.032 0.000 2.204 170 E HA -0.095 4.259 4.350 0.005 0.000 0.194 170 E C 1.912 178.518 176.600 0.010 0.000 0.989 170 E CA 1.165 57.563 56.400 -0.004 0.000 0.824 170 E CB -0.295 29.407 29.700 0.003 0.000 0.756 170 E HN 0.636 nan 8.360 nan 0.000 0.477 171 G N 0.947 109.748 108.800 0.001 0.000 2.985 171 G HA2 0.189 4.153 3.960 0.005 0.000 0.209 171 G HA3 0.189 4.153 3.960 0.005 0.000 0.209 171 G C 0.532 175.454 174.900 0.036 0.000 1.165 171 G CA 0.241 45.352 45.100 0.018 0.000 0.776 171 G HN 0.230 nan 8.290 nan 0.000 0.541 172 A N 0.694 123.525 122.820 0.018 0.000 2.483 172 A HA 0.517 4.840 4.320 0.005 0.000 0.238 172 A C 0.843 178.557 177.584 0.216 0.000 1.070 172 A CA 0.693 52.764 52.037 0.056 0.000 0.770 172 A CB 0.118 19.014 19.000 -0.174 0.000 1.008 172 A HN 0.541 nan 8.150 nan 0.000 0.497 173 T N 0.184 114.900 114.554 0.269 0.000 2.895 173 T HA 0.582 4.935 4.350 0.005 0.000 0.283 173 T C 0.450 175.330 174.700 0.300 0.000 1.014 173 T CA -0.556 61.698 62.100 0.257 0.000 1.037 173 T CB 0.943 69.917 68.868 0.177 0.000 1.006 173 T HN 0.468 nan 8.240 nan 0.000 0.468 174 M N 1.046 120.755 119.600 0.182 0.000 2.367 174 M HA 0.228 4.711 4.480 0.005 0.000 0.256 174 M C 0.887 177.239 176.300 0.088 0.000 1.091 174 M CA -0.332 54.973 55.300 0.009 0.000 1.049 174 M CB 0.073 32.621 32.600 -0.086 0.000 1.406 174 M HN 0.677 nan 8.290 nan 0.000 0.498 175 H N 1.035 120.168 119.070 0.105 0.000 2.848 175 H HA -0.045 4.515 4.556 0.005 0.000 0.341 175 H C -1.377 174.090 175.328 0.231 0.000 1.060 175 H CA 0.733 56.863 56.048 0.137 0.000 1.444 175 H CB 0.642 30.467 29.762 0.105 0.000 1.446 175 H HN 0.389 nan 8.280 nan 0.000 0.583 176 W N 7.623 128.654 121.300 -0.448 0.000 2.417 176 W HA 0.162 4.825 4.660 0.006 0.000 0.315 176 W C -1.662 174.825 176.519 -0.054 0.000 1.045 176 W CA -1.030 56.224 57.345 -0.153 0.000 1.221 176 W CB 0.697 30.056 29.460 -0.168 0.000 1.309 176 W HN 0.582 nan 8.180 nan 0.000 0.453 177 Y N 5.991 125.985 120.300 -0.511 0.000 2.365 177 Y HA 0.107 4.661 4.550 0.005 0.000 0.340 177 Y C -0.028 175.511 175.900 -0.601 0.000 1.016 177 Y CA 0.001 57.886 58.100 -0.358 0.000 1.196 177 Y CB 0.263 38.571 38.460 -0.253 0.000 1.167 177 Y HN 0.440 nan 8.280 nan 0.000 0.509 178 H N 5.517 124.092 119.070 -0.825 0.000 2.944 178 H HA 0.509 5.068 4.556 0.005 0.000 0.278 178 H C -0.966 174.166 175.328 -0.328 0.000 1.083 178 H CA -0.313 55.506 56.048 -0.382 0.000 1.479 178 H CB 0.216 29.879 29.762 -0.165 0.000 1.486 178 H HN 0.750 nan 8.280 nan 0.000 0.493 179 A N 7.273 129.818 122.820 -0.459 0.000 2.260 179 A HA 0.439 4.762 4.320 0.005 0.000 0.308 179 A C -2.403 174.851 177.584 -0.549 0.000 1.254 179 A CA -1.604 50.241 52.037 -0.319 0.000 0.874 179 A CB 0.043 18.994 19.000 -0.081 0.000 1.153 179 A HN 0.679 nan 8.150 nan 0.000 0.527 180 P HA 0.141 nan 4.420 nan 0.000 0.274 180 P C -0.360 176.890 177.300 -0.083 0.000 1.256 180 P CA -0.443 62.520 63.100 -0.229 0.000 0.795 180 P CB 0.383 32.036 31.700 -0.080 0.000 1.038 181 Q N 1.073 120.866 119.800 -0.012 0.000 2.369 181 Q HA 0.087 4.430 4.340 0.005 0.000 0.295 181 Q C -1.644 174.347 176.000 -0.014 0.000 1.075 181 Q CA -0.485 55.316 55.803 -0.005 0.000 0.941 181 Q CB -0.818 27.927 28.738 0.012 0.000 1.260 181 Q HN 0.439 nan 8.270 nan 0.000 0.417 182 P HA 0.184 nan 4.420 nan 0.000 0.277 182 P C -0.636 176.656 177.300 -0.013 0.000 1.271 182 P CA -0.490 62.599 63.100 -0.018 0.000 0.795 182 P CB 0.604 32.291 31.700 -0.021 0.000 1.101 183 V N 0.714 120.620 119.914 -0.014 0.000 2.488 183 V HA 0.157 4.280 4.120 0.005 0.000 0.277 183 V C 0.354 176.437 176.094 -0.018 0.000 1.046 183 V CA -0.205 62.086 62.300 -0.014 0.000 0.986 183 V CB 1.033 32.848 31.823 -0.013 0.000 0.989 183 V HN 0.217 nan 8.190 nan 0.000 0.475 184 V N 4.631 124.532 119.914 -0.021 0.000 2.443 184 V HA 0.581 4.704 4.120 0.005 0.000 0.293 184 V C -0.052 176.025 176.094 -0.028 0.000 1.021 184 V CA -0.230 62.055 62.300 -0.024 0.000 0.848 184 V CB 1.846 33.655 31.823 -0.024 0.000 0.998 184 V HN 0.986 nan 8.190 nan 0.000 0.424 185 T N 5.788 120.325 114.554 -0.028 0.000 2.916 185 T HA 0.547 4.900 4.350 0.005 0.000 0.298 185 T C -2.763 171.918 174.700 -0.030 0.000 1.031 185 T CA -1.201 60.880 62.100 -0.033 0.000 0.993 185 T CB 2.246 71.095 68.868 -0.031 0.000 1.045 185 T HN 0.374 nan 8.240 nan 0.000 0.454 186 P HA 0.240 nan 4.420 nan 0.000 0.270 186 P C 0.091 177.376 177.300 -0.025 0.000 1.223 186 P CA -0.510 62.572 63.100 -0.029 0.000 0.785 186 P CB 0.436 32.116 31.700 -0.032 0.000 0.923 187 E N 1.095 121.284 120.200 -0.020 0.000 2.492 187 E HA -0.153 4.200 4.350 0.005 0.000 0.266 187 E C 1.240 177.830 176.600 -0.017 0.000 1.047 187 E CA 0.437 56.827 56.400 -0.017 0.000 0.968 187 E CB 0.180 29.872 29.700 -0.013 0.000 0.960 187 E HN 0.521 nan 8.360 nan 0.000 0.452 188 E N 2.110 122.301 120.200 -0.015 0.000 2.085 188 E HA -0.278 4.075 4.350 0.005 0.000 0.194 188 E C 1.645 178.239 176.600 -0.010 0.000 0.994 188 E CA 1.693 58.085 56.400 -0.013 0.000 0.801 188 E CB 0.089 29.783 29.700 -0.011 0.000 0.743 188 E HN 0.600 nan 8.360 nan 0.000 0.453 189 E N 0.348 120.543 120.200 -0.008 0.000 2.118 189 E HA -0.237 4.116 4.350 0.005 0.000 0.195 189 E C 1.902 178.499 176.600 -0.004 0.000 0.992 189 E CA 1.495 57.892 56.400 -0.004 0.000 0.804 189 E CB 0.005 29.703 29.700 -0.004 0.000 0.741 189 E HN 0.196 nan 8.360 nan 0.000 0.458 190 E N 0.632 120.827 120.200 -0.008 0.000 2.110 190 E HA -0.168 4.185 4.350 0.005 0.000 0.193 190 E C 2.315 178.910 176.600 -0.009 0.000 0.988 190 E CA 0.994 57.389 56.400 -0.008 0.000 0.804 190 E CB -0.242 29.451 29.700 -0.012 0.000 0.745 190 E HN 0.451 nan 8.360 nan 0.000 0.458 191 L N 0.223 121.437 121.223 -0.015 0.000 2.046 191 L HA -0.144 4.199 4.340 0.005 0.000 0.208 191 L C 2.721 179.587 176.870 -0.006 0.000 1.077 191 L CA 1.106 55.935 54.840 -0.019 0.000 0.747 191 L CB -0.368 41.675 42.059 -0.028 0.000 0.896 191 L HN 0.034 nan 8.230 nan 0.000 0.432 192 R N 0.119 120.618 120.500 -0.002 0.000 2.096 192 R HA -0.142 4.201 4.340 0.005 0.000 0.235 192 R C 2.377 178.687 176.300 0.017 0.000 1.127 192 R CA 1.202 57.306 56.100 0.007 0.000 0.968 192 R CB -0.104 30.200 30.300 0.007 0.000 0.861 192 R HN 0.337 nan 8.270 nan 0.000 0.440 193 K N 0.397 120.806 120.400 0.015 0.000 2.026 193 K HA -0.171 4.152 4.320 0.005 0.000 0.208 193 K C 2.057 178.676 176.600 0.030 0.000 1.048 193 K CA 1.040 57.341 56.287 0.023 0.000 0.929 193 K CB -0.288 32.221 32.500 0.015 0.000 0.713 193 K HN 0.053 nan 8.250 nan 0.000 0.439 194 L N 1.325 122.561 121.223 0.021 0.000 2.017 194 L HA -0.142 4.201 4.340 0.005 0.000 0.208 194 L C 2.234 179.130 176.870 0.042 0.000 1.073 194 L CA 1.911 56.769 54.840 0.029 0.000 0.745 194 L CB -0.834 41.233 42.059 0.014 0.000 0.894 194 L HN 0.128 nan 8.230 nan 0.000 0.432 195 A N -1.042 121.798 122.820 0.033 0.000 1.908 195 A HA -0.308 4.016 4.320 0.005 0.000 0.218 195 A C 2.337 179.934 177.584 0.022 0.000 1.181 195 A CA 1.912 53.968 52.037 0.032 0.000 0.627 195 A CB -0.753 18.258 19.000 0.018 0.000 0.818 195 A HN 0.679 nan 8.150 nan 0.000 0.445 196 Q N -0.629 119.194 119.800 0.039 0.000 2.084 196 Q HA -0.119 4.225 4.340 0.005 0.000 0.202 196 Q C 2.048 178.121 176.000 0.122 0.000 0.978 196 Q CA 1.450 57.298 55.803 0.075 0.000 0.844 196 Q CB -0.219 28.587 28.738 0.113 0.000 0.898 196 Q HN 0.691 nan 8.270 nan 0.000 0.426 197 L N 0.298 121.580 121.223 0.099 0.000 2.017 197 L HA -0.202 4.142 4.340 0.005 0.000 0.208 197 L C 2.221 179.137 176.870 0.077 0.000 1.073 197 L CA 1.139 56.041 54.840 0.104 0.000 0.745 197 L CB -0.188 41.910 42.059 0.066 0.000 0.894 197 L HN 0.382 nan 8.230 nan 0.000 0.432 198 L N -0.774 120.475 121.223 0.043 0.000 2.131 198 L HA -0.236 4.107 4.340 0.005 0.000 0.210 198 L C 2.743 179.582 176.870 -0.052 0.000 1.092 198 L CA 1.039 55.885 54.840 0.011 0.000 0.759 198 L CB -0.556 41.527 42.059 0.039 0.000 0.903 198 L HN 0.247 nan 8.230 nan 0.000 0.435 199 R N -0.685 119.749 120.500 -0.110 0.000 2.105 199 R HA -0.185 4.158 4.340 0.005 0.000 0.239 199 R C 1.145 177.206 176.300 -0.398 0.000 1.135 199 R CA 1.546 57.462 56.100 -0.306 0.000 0.967 199 R CB -0.081 29.929 30.300 -0.483 0.000 0.861 199 R HN 0.314 nan 8.270 nan 0.000 0.442 200 Y N -0.864 119.426 120.300 -0.017 0.000 2.607 200 Y HA 0.290 4.844 4.550 0.005 0.000 0.266 200 Y C 0.036 175.917 175.900 -0.031 0.000 1.178 200 Y CA -0.288 57.799 58.100 -0.021 0.000 1.226 200 Y CB 0.822 39.272 38.460 -0.017 0.000 1.144 200 Y HN -0.174 nan 8.280 nan 0.000 0.528 201 S N -0.605 115.127 115.700 0.054 0.000 2.578 201 S HA 0.719 5.193 4.470 0.005 0.000 0.301 201 S C -0.104 174.473 174.600 -0.038 0.000 1.091 201 S CA -0.702 57.503 58.200 0.008 0.000 1.032 201 S CB 1.826 65.022 63.200 -0.007 0.000 1.064 201 S HN 0.064 nan 8.310 nan 0.000 0.508 202 S N 1.614 117.272 115.700 -0.071 0.000 2.671 202 S HA 0.527 5.000 4.470 0.005 0.000 0.299 202 S C -0.711 173.758 174.600 -0.217 0.000 1.116 202 S CA -1.077 57.058 58.200 -0.109 0.000 0.912 202 S CB 0.846 63.994 63.200 -0.087 0.000 1.130 202 S HN 0.739 nan 8.310 nan 0.000 0.501 203 N N 0.831 119.355 118.700 -0.292 0.000 2.688 203 N HA -0.150 4.593 4.740 0.005 0.000 0.258 203 N C -1.082 174.001 175.510 -0.712 0.000 1.016 203 N CA 0.573 53.161 53.050 -0.770 0.000 0.747 203 N CB -1.410 36.527 38.487 -0.917 0.000 0.895 203 N HN 0.569 nan 8.380 nan 0.000 0.543 204 I N -0.047 120.369 120.570 -0.257 0.000 2.365 204 I HA 0.537 4.711 4.170 0.005 0.000 0.291 204 I C 0.857 177.037 176.117 0.105 0.000 1.004 204 I CA -0.621 60.621 61.300 -0.098 0.000 1.311 204 I CB 1.472 39.422 38.000 -0.084 0.000 1.401 204 I HN 0.282 nan 8.210 nan 0.000 0.491 205 A N 7.227 130.117 122.820 0.117 0.000 2.380 205 A HA 0.872 5.195 4.320 0.005 0.000 0.315 205 A C -0.833 176.783 177.584 0.054 0.000 1.101 205 A CA -0.641 51.488 52.037 0.152 0.000 0.771 205 A CB 1.221 20.346 19.000 0.207 0.000 1.287 205 A HN 0.673 nan 8.150 nan 0.000 0.436 206 L N 1.558 122.797 121.223 0.026 0.000 2.307 206 L HA 0.568 4.911 4.340 0.005 0.000 0.284 206 L C -0.381 176.492 176.870 0.005 0.000 1.023 206 L CA -0.572 54.289 54.840 0.035 0.000 0.810 206 L CB 1.685 43.772 42.059 0.047 0.000 1.231 206 L HN 0.766 nan 8.230 nan 0.000 0.423 207 M N 4.119 123.726 119.600 0.012 0.000 2.066 207 M HA 0.402 4.885 4.480 0.005 0.000 0.340 207 M C -1.184 175.127 176.300 0.018 0.000 1.053 207 M CA -0.103 55.174 55.300 -0.038 0.000 0.983 207 M CB 0.605 33.167 32.600 -0.063 0.000 1.520 207 M HN 0.564 nan 8.290 nan 0.000 0.428 208 C N 3.956 123.271 119.300 0.025 0.000 2.379 208 C HA 0.977 5.440 4.460 0.005 0.000 0.323 208 C C 0.823 175.875 174.990 0.103 0.000 1.262 208 C CA -0.765 58.295 59.018 0.070 0.000 1.581 208 C CB 0.579 28.363 27.740 0.073 0.000 2.221 208 C HN 1.014 nan 8.230 nan 0.000 0.497 209 G N 0.968 109.836 108.800 0.113 0.000 3.075 209 G HA2 0.495 4.458 3.960 0.005 0.000 0.253 209 G HA3 0.495 4.458 3.960 0.005 0.000 0.253 209 G C 0.856 175.845 174.900 0.149 0.000 1.353 209 G CA 0.366 45.554 45.100 0.146 0.000 1.051 209 G HN 0.815 nan 8.290 nan 0.000 0.553 210 S N -1.255 114.553 115.700 0.180 0.000 2.507 210 S HA 0.023 4.496 4.470 0.005 0.000 0.235 210 S C 2.199 176.804 174.600 0.008 0.000 0.988 210 S CA 1.347 59.649 58.200 0.171 0.000 0.944 210 S CB -0.343 63.010 63.200 0.255 0.000 0.762 210 S HN 0.966 nan 8.310 nan 0.000 0.526 211 G N 0.383 109.204 108.800 0.034 0.000 2.498 211 G HA2 -0.149 3.814 3.960 0.005 0.000 0.219 211 G HA3 -0.149 3.814 3.960 0.005 0.000 0.219 211 G C 1.183 176.062 174.900 -0.034 0.000 1.119 211 G CA 0.852 45.947 45.100 -0.009 0.000 0.766 211 G HN 0.659 nan 8.290 nan 0.000 0.552 212 C N 1.012 120.300 119.300 -0.019 0.000 2.576 212 C HA 0.577 5.040 4.460 0.005 0.000 0.267 212 C C 1.981 176.938 174.990 -0.056 0.000 1.364 212 C CA -0.866 58.143 59.018 -0.015 0.000 1.723 212 C CB -1.447 26.312 27.740 0.032 0.000 1.778 212 C HN 0.596 nan 8.230 nan 0.000 0.572 213 A N 0.548 123.228 122.820 -0.232 0.000 2.567 213 A HA 0.396 4.719 4.320 0.005 0.000 0.240 213 A C 1.482 179.001 177.584 -0.109 0.000 1.053 213 A CA 1.198 52.992 52.037 -0.404 0.000 0.755 213 A CB -0.507 17.995 19.000 -0.830 0.000 0.978 213 A HN 1.486 nan 8.150 nan 0.000 0.507 214 G N 0.912 109.722 108.800 0.016 0.000 2.199 214 G HA2 0.048 4.011 3.960 0.005 0.000 0.254 214 G HA3 0.048 4.011 3.960 0.005 0.000 0.254 214 G C 0.770 175.708 174.900 0.063 0.000 0.982 214 G CA 0.793 45.923 45.100 0.050 0.000 0.632 214 G HN 2.203 nan 8.290 nan 0.000 0.529 215 A N -0.228 122.628 122.820 0.061 0.000 2.535 215 A HA 0.547 4.871 4.320 0.005 0.000 0.273 215 A C 1.231 178.856 177.584 0.068 0.000 1.267 215 A CA 1.133 53.197 52.037 0.045 0.000 0.940 215 A CB -0.391 18.608 19.000 -0.001 0.000 1.101 215 A HN 0.608 nan 8.150 nan 0.000 0.521 216 H N 1.252 120.336 119.070 0.024 0.000 2.319 216 H HA -0.178 4.382 4.556 0.005 0.000 0.297 216 H C 1.958 177.285 175.328 -0.002 0.000 1.097 216 H CA 2.220 58.264 56.048 -0.007 0.000 1.285 216 H CB 0.076 29.831 29.762 -0.011 0.000 1.368 216 H HN 0.570 nan 8.280 nan 0.000 0.495 217 K N 0.427 120.918 120.400 0.152 0.000 2.032 217 K HA -0.186 4.137 4.320 0.005 0.000 0.209 217 K C 2.078 178.693 176.600 0.025 0.000 1.048 217 K CA 2.011 58.358 56.287 0.101 0.000 0.927 217 K CB 0.076 32.644 32.500 0.112 0.000 0.712 217 K HN 0.239 nan 8.250 nan 0.000 0.441 218 E N 0.929 121.139 120.200 0.018 0.000 2.077 218 E HA -0.180 4.173 4.350 0.005 0.000 0.193 218 E C 1.783 178.388 176.600 0.009 0.000 0.989 218 E CA 0.930 57.332 56.400 0.004 0.000 0.800 218 E CB -0.245 29.442 29.700 -0.022 0.000 0.746 218 E HN 0.229 nan 8.360 nan 0.000 0.452 219 L N 0.080 121.288 121.223 -0.025 0.000 2.017 219 L HA -0.140 4.203 4.340 0.005 0.000 0.208 219 L C 2.055 178.912 176.870 -0.022 0.000 1.073 219 L CA 1.489 56.324 54.840 -0.007 0.000 0.745 219 L CB -0.472 41.546 42.059 -0.068 0.000 0.894 219 L HN 0.025 nan 8.230 nan 0.000 0.432 220 V N -0.207 119.638 119.914 -0.115 0.000 2.427 220 V HA -0.267 3.856 4.120 0.005 0.000 0.248 220 V C 2.601 178.685 176.094 -0.017 0.000 1.051 220 V CA 1.896 64.163 62.300 -0.056 0.000 1.048 220 V CB -0.564 31.198 31.823 -0.101 0.000 0.666 220 V HN 0.612 nan 8.190 nan 0.000 0.456 221 E N -0.435 119.772 120.200 0.010 0.000 2.077 221 E HA -0.254 4.099 4.350 0.005 0.000 0.193 221 E C 2.113 178.718 176.600 0.009 0.000 0.989 221 E CA 1.472 57.886 56.400 0.022 0.000 0.800 221 E CB -0.182 29.544 29.700 0.044 0.000 0.746 221 E HN 0.524 nan 8.360 nan 0.000 0.452 222 F N 1.342 121.213 119.950 -0.131 0.000 2.075 222 F HA -0.125 4.405 4.527 0.005 0.000 0.297 222 F C 2.104 177.772 175.800 -0.220 0.000 1.113 222 F CA 1.665 59.580 58.000 -0.140 0.000 1.218 222 F CB -0.885 38.049 39.000 -0.109 0.000 0.984 222 F HN 0.081 nan 8.300 nan 0.000 0.472 223 A N 0.288 122.875 122.820 -0.389 0.000 1.917 223 A HA -0.119 4.204 4.320 0.005 0.000 0.219 223 A C 2.515 179.557 177.584 -0.903 0.000 1.182 223 A CA 1.930 53.559 52.037 -0.680 0.000 0.633 223 A CB -1.837 16.787 19.000 -0.628 0.000 0.819 223 A HN 0.538 nan 8.150 nan 0.000 0.448 224 G N -0.802 107.432 108.800 -0.944 0.000 2.408 224 G HA2 -0.227 3.736 3.960 0.005 0.000 0.217 224 G HA3 -0.227 3.736 3.960 0.005 0.000 0.217 224 G C 1.642 176.367 174.900 -0.291 0.000 1.150 224 G CA 1.184 45.902 45.100 -0.638 0.000 0.776 224 G HN 0.582 nan 8.290 nan 0.000 0.542 225 K N 0.439 120.688 120.400 -0.252 0.000 2.025 225 K HA 0.025 4.348 4.320 0.005 0.000 0.207 225 K C 2.312 178.792 176.600 -0.200 0.000 1.049 225 K CA 1.354 57.546 56.287 -0.158 0.000 0.933 225 K CB -0.230 32.220 32.500 -0.084 0.000 0.714 225 K HN 0.505 nan 8.250 nan 0.000 0.438 226 I N -2.620 117.750 120.570 -0.333 0.000 3.883 226 I HA 0.125 4.298 4.170 0.005 0.000 0.326 226 I C -0.752 175.221 176.117 -0.240 0.000 1.283 226 I CA -0.306 60.816 61.300 -0.298 0.000 1.161 226 I CB 0.394 38.147 38.000 -0.412 0.000 1.012 226 I HN -0.051 nan 8.210 nan 0.000 0.421 227 K N 1.508 121.755 120.400 -0.255 0.000 3.393 227 K HA -0.141 4.182 4.320 0.005 0.000 0.272 227 K C -0.175 176.354 176.600 -0.118 0.000 1.004 227 K CA 0.980 57.173 56.287 -0.157 0.000 0.764 227 K CB -2.086 30.383 32.500 -0.053 0.000 1.373 227 K HN 0.652 nan 8.250 nan 0.000 0.458 228 A N 1.523 124.208 122.820 -0.225 0.000 2.287 228 A HA 0.620 4.943 4.320 0.005 0.000 0.317 228 A C -2.079 175.452 177.584 -0.089 0.000 1.220 228 A CA -1.483 50.485 52.037 -0.114 0.000 0.835 228 A CB 1.078 19.958 19.000 -0.200 0.000 1.180 228 A HN 0.023 nan 8.150 nan 0.000 0.500 229 P HA 0.252 nan 4.420 nan 0.000 0.269 229 P C -0.653 176.627 177.300 -0.034 0.000 1.215 229 P CA 0.249 63.326 63.100 -0.038 0.000 0.780 229 P CB 0.796 32.400 31.700 -0.159 0.000 0.898 230 I N 1.839 122.392 120.570 -0.029 0.000 2.377 230 I HA 0.302 4.475 4.170 0.005 0.000 0.293 230 I C 0.482 176.554 176.117 -0.074 0.000 0.987 230 I CA -0.964 60.318 61.300 -0.029 0.000 1.185 230 I CB 1.973 39.977 38.000 0.007 0.000 1.341 230 I HN 0.115 nan 8.210 nan 0.000 0.455 231 V N 6.387 126.236 119.914 -0.108 0.000 2.667 231 V HA 0.590 4.713 4.120 0.005 0.000 0.308 231 V C -0.822 175.174 176.094 -0.163 0.000 1.048 231 V CA -0.200 61.971 62.300 -0.215 0.000 0.928 231 V CB 1.766 33.398 31.823 -0.320 0.000 1.004 231 V HN 0.813 nan 8.190 nan 0.000 0.444 232 H N 4.235 123.202 119.070 -0.171 0.000 2.524 232 H HA 0.821 5.380 4.556 0.005 0.000 0.353 232 H C -0.133 175.112 175.328 -0.138 0.000 1.136 232 H CA -0.351 55.629 56.048 -0.113 0.000 1.193 232 H CB 1.744 31.477 29.762 -0.049 0.000 1.558 232 H HN 0.989 nan 8.280 nan 0.000 0.515 233 A N 2.717 125.556 122.820 0.031 0.000 2.346 233 A HA 0.113 4.436 4.320 0.005 0.000 0.252 233 A C 1.379 179.041 177.584 0.130 0.000 1.089 233 A CA -0.515 51.572 52.037 0.084 0.000 0.797 233 A CB 0.287 19.405 19.000 0.197 0.000 1.047 233 A HN 0.721 nan 8.150 nan 0.000 0.494 234 L N 0.662 121.916 121.223 0.053 0.000 2.043 234 L HA -0.164 4.179 4.340 0.005 0.000 0.212 234 L C 2.350 179.147 176.870 -0.123 0.000 1.075 234 L CA 2.033 56.802 54.840 -0.118 0.000 0.752 234 L CB -0.537 41.291 42.059 -0.384 0.000 0.891 234 L HN 0.750 nan 8.230 nan 0.000 0.432 235 R N -0.830 119.668 120.500 -0.004 0.000 2.307 235 R HA 0.067 4.410 4.340 0.005 0.000 0.199 235 R C 1.871 178.290 176.300 0.197 0.000 1.000 235 R CA 0.698 56.873 56.100 0.125 0.000 1.023 235 R CB -0.524 29.920 30.300 0.240 0.000 0.908 235 R HN 0.544 nan 8.270 nan 0.000 0.473 236 G N 1.293 110.199 108.800 0.176 0.000 2.777 236 G HA2 -0.162 3.801 3.960 0.005 0.000 0.211 236 G HA3 -0.162 3.801 3.960 0.005 0.000 0.211 236 G C 1.324 176.257 174.900 0.054 0.000 1.149 236 G CA -0.192 45.029 45.100 0.203 0.000 0.785 236 G HN 0.204 nan 8.290 nan 0.000 0.536 237 K N 1.598 121.977 120.400 -0.035 0.000 2.020 237 K HA -0.212 4.111 4.320 0.005 0.000 0.212 237 K C 2.368 178.869 176.600 -0.165 0.000 1.050 237 K CA 1.949 58.074 56.287 -0.270 0.000 0.929 237 K CB -0.270 32.172 32.500 -0.097 0.000 0.714 237 K HN 0.511 nan 8.250 nan 0.000 0.443 238 E N -0.922 119.197 120.200 -0.136 0.000 2.265 238 E HA -0.208 4.145 4.350 0.005 0.000 0.196 238 E C 1.326 177.872 176.600 -0.090 0.000 0.996 238 E CA 1.120 57.425 56.400 -0.159 0.000 0.832 238 E CB -0.177 29.367 29.700 -0.261 0.000 0.756 238 E HN 0.535 nan 8.360 nan 0.000 0.491 239 H N -0.451 118.720 119.070 0.168 0.000 2.595 239 H HA 0.202 4.761 4.556 0.005 0.000 0.265 239 H C 1.478 176.948 175.328 0.235 0.000 0.953 239 H CA 0.744 56.938 56.048 0.242 0.000 1.197 239 H CB 1.234 31.090 29.762 0.157 0.000 1.438 239 H HN 0.126 nan 8.280 nan 0.000 0.531 240 V N -0.267 119.751 119.914 0.174 0.000 3.350 240 V HA 0.015 4.138 4.120 0.005 0.000 0.246 240 V C 1.031 177.067 176.094 -0.096 0.000 1.363 240 V CA 0.090 62.401 62.300 0.017 0.000 1.162 240 V CB 1.118 32.938 31.823 -0.006 0.000 0.947 240 V HN 0.148 nan 8.190 nan 0.000 0.454 241 E N 1.417 121.552 120.200 -0.107 0.000 2.325 241 E HA 0.255 4.608 4.350 0.005 0.000 0.295 241 E C -1.134 175.557 176.600 0.153 0.000 1.461 241 E CA -0.227 56.126 56.400 -0.079 0.000 1.698 241 E CB -0.040 29.514 29.700 -0.244 0.000 1.496 241 E HN 0.683 nan 8.360 nan 0.000 0.474 242 Y N -2.858 117.490 120.300 0.080 0.000 2.620 242 Y HA 0.220 4.773 4.550 0.005 0.000 0.331 242 Y C -0.664 175.330 175.900 0.157 0.000 1.173 242 Y CA -1.649 56.492 58.100 0.068 0.000 1.076 242 Y CB 0.432 38.892 38.460 0.000 0.000 1.336 242 Y HN -0.062 nan 8.280 nan 0.000 0.459 243 D N 1.709 122.220 120.400 0.185 0.000 2.720 243 D HA -0.234 4.409 4.640 0.005 0.000 0.229 243 D C -0.852 175.500 176.300 0.087 0.000 1.198 243 D CA 1.576 55.655 54.000 0.132 0.000 0.639 243 D CB -0.800 40.107 40.800 0.179 0.000 1.003 243 D HN 0.688 nan 8.370 nan 0.000 0.411 244 N N 0.118 118.817 118.700 -0.001 0.000 2.653 244 N HA 0.172 4.915 4.740 0.005 0.000 0.261 244 N C -2.145 173.263 175.510 -0.170 0.000 1.216 244 N CA -1.463 51.542 53.050 -0.075 0.000 0.784 244 N CB 1.334 39.770 38.487 -0.084 0.000 1.327 244 N HN -0.195 nan 8.380 nan 0.000 0.539 245 P HA 0.022 nan 4.420 nan 0.000 0.242 245 P C 0.197 177.141 177.300 -0.593 0.000 1.197 245 P CA 0.714 63.528 63.100 -0.478 0.000 0.765 245 P CB 0.060 31.399 31.700 -0.601 0.000 0.936 246 Y N -0.798 119.431 120.300 -0.117 0.000 2.478 246 Y HA 0.176 4.729 4.550 0.005 0.000 0.261 246 Y C 1.166 176.956 175.900 -0.183 0.000 1.127 246 Y CA -0.751 57.267 58.100 -0.137 0.000 1.288 246 Y CB -0.321 38.067 38.460 -0.120 0.000 1.084 246 Y HN -0.037 nan 8.280 nan 0.000 0.530 247 D N 1.433 121.760 120.400 -0.122 0.000 2.348 247 D HA 0.114 4.757 4.640 0.005 0.000 0.253 247 D C 0.595 176.627 176.300 -0.446 0.000 1.161 247 D CA 0.299 54.201 54.000 -0.164 0.000 0.876 247 D CB 1.798 42.552 40.800 -0.077 0.000 1.160 247 D HN 0.170 nan 8.370 nan 0.000 0.459 248 V N 1.388 121.081 119.914 -0.368 0.000 3.070 248 V HA 0.563 4.686 4.120 0.005 0.000 0.345 248 V C 0.742 176.732 176.094 -0.173 0.000 1.403 248 V CA 0.568 62.583 62.300 -0.475 0.000 1.155 248 V CB -0.111 31.598 31.823 -0.190 0.000 1.140 248 V HN 0.817 nan 8.190 nan 0.000 0.505 249 G N 0.892 109.576 108.800 -0.193 0.000 2.445 249 G HA2 -0.080 3.883 3.960 0.005 0.000 0.212 249 G HA3 -0.080 3.883 3.960 0.005 0.000 0.212 249 G C -0.697 173.651 174.900 -0.920 0.000 1.217 249 G CA -0.137 44.743 45.100 -0.367 0.000 1.002 249 G HN 0.516 nan 8.290 nan 0.000 0.574 250 M N 0.680 119.561 119.600 -1.200 0.000 2.619 250 M HA 0.601 5.085 4.480 0.005 0.000 0.297 250 M C 0.438 176.323 176.300 -0.690 0.000 1.229 250 M CA -0.520 54.254 55.300 -0.877 0.000 0.860 250 M CB 2.578 34.785 32.600 -0.655 0.000 1.741 250 M HN 0.894 nan 8.290 nan 0.000 0.462 251 T N -1.201 113.042 114.554 -0.517 0.000 2.855 251 T HA 0.928 5.281 4.350 0.005 0.000 0.275 251 T C 0.340 174.817 174.700 -0.372 0.000 1.022 251 T CA -0.172 61.715 62.100 -0.356 0.000 0.977 251 T CB 1.098 69.780 68.868 -0.311 0.000 1.559 251 T HN 1.106 nan 8.240 nan 0.000 0.600 252 G N -0.694 107.649 108.800 -0.762 0.000 2.795 252 G HA2 -0.135 3.829 3.960 0.005 0.000 0.664 252 G HA3 -0.135 3.829 3.960 0.005 0.000 0.664 252 G C 0.378 174.847 174.900 -0.718 0.000 1.381 252 G CA -0.253 44.124 45.100 -1.204 0.000 0.853 252 G HN 0.798 nan 8.290 nan 0.000 0.545 253 L N 0.202 121.109 121.223 -0.527 0.000 2.191 253 L HA -0.012 4.331 4.340 0.005 0.000 0.212 253 L C 2.702 179.505 176.870 -0.111 0.000 1.103 253 L CA 2.028 56.771 54.840 -0.162 0.000 0.769 253 L CB -0.347 41.655 42.059 -0.095 0.000 0.908 253 L HN 0.675 nan 8.230 nan 0.000 0.438 254 I N -3.549 116.934 120.570 -0.145 0.000 3.883 254 I HA 0.283 4.456 4.170 0.005 0.000 0.326 254 I C 1.274 177.380 176.117 -0.019 0.000 1.283 254 I CA -0.159 61.102 61.300 -0.065 0.000 1.161 254 I CB -0.482 37.464 38.000 -0.091 0.000 1.012 254 I HN -0.026 nan 8.210 nan 0.000 0.421 255 G N 1.699 110.440 108.800 -0.099 0.000 2.485 255 G HA2 0.467 4.430 3.960 0.005 0.000 0.260 255 G HA3 0.467 4.430 3.960 0.005 0.000 0.260 255 G C -0.531 174.403 174.900 0.056 0.000 1.459 255 G CA -0.284 44.714 45.100 -0.170 0.000 1.060 255 G HN 0.405 nan 8.290 nan 0.000 0.546 256 F N -3.387 116.526 119.950 -0.062 0.000 2.726 256 F HA 0.538 5.068 4.527 0.005 0.000 0.324 256 F C 1.436 177.222 175.800 -0.023 0.000 1.140 256 F CA -0.509 57.463 58.000 -0.046 0.000 0.964 256 F CB 0.949 39.922 39.000 -0.045 0.000 1.399 256 F HN 0.470 nan 8.300 nan 0.000 0.491 257 S N 0.078 115.883 115.700 0.175 0.000 2.365 257 S HA -0.245 4.228 4.470 0.005 0.000 0.225 257 S C 1.873 176.498 174.600 0.040 0.000 1.039 257 S CA 1.895 60.100 58.200 0.008 0.000 1.033 257 S CB -1.418 61.820 63.200 0.064 0.000 0.887 257 S HN 0.859 nan 8.310 nan 0.000 0.447 258 S N 2.312 118.117 115.700 0.176 0.000 2.359 258 S HA 0.009 4.482 4.470 0.005 0.000 0.224 258 S C 2.173 176.783 174.600 0.016 0.000 1.035 258 S CA 1.115 59.415 58.200 0.166 0.000 1.018 258 S CB -1.767 61.613 63.200 0.300 0.000 0.876 258 S HN 0.730 nan 8.310 nan 0.000 0.448 259 G N 0.819 109.533 108.800 -0.143 0.000 2.421 259 G HA2 -0.140 3.823 3.960 0.005 0.000 0.216 259 G HA3 -0.140 3.823 3.960 0.005 0.000 0.216 259 G C 1.193 175.995 174.900 -0.164 0.000 1.171 259 G CA 0.823 45.758 45.100 -0.276 0.000 0.775 259 G HN 0.494 nan 8.290 nan 0.000 0.543 260 F N 1.336 121.146 119.950 -0.233 0.000 2.046 260 F HA -0.151 4.380 4.527 0.006 0.000 0.297 260 F C 2.827 178.582 175.800 -0.074 0.000 1.123 260 F CA 2.186 60.095 58.000 -0.152 0.000 1.199 260 F CB -0.299 38.584 39.000 -0.195 0.000 0.972 260 F HN 0.181 nan 8.300 nan 0.000 0.474 261 H N -0.638 118.501 119.070 0.114 0.000 2.387 261 H HA -0.090 4.470 4.556 0.005 0.000 0.299 261 H C 2.309 177.617 175.328 -0.033 0.000 1.090 261 H CA 1.861 57.929 56.048 0.033 0.000 1.332 261 H CB -1.148 28.692 29.762 0.132 0.000 1.386 261 H HN 0.278 nan 8.280 nan 0.000 0.516 262 T N 1.445 116.034 114.554 0.060 0.000 2.746 262 T HA -0.126 4.227 4.350 0.005 0.000 0.267 262 T C 2.272 177.023 174.700 0.086 0.000 1.039 262 T CA 0.976 63.089 62.100 0.022 0.000 1.142 262 T CB -0.056 68.749 68.868 -0.104 0.000 0.866 262 T HN 0.159 nan 8.240 nan 0.000 0.444 263 M N 0.435 119.995 119.600 -0.067 0.000 2.086 263 M HA 0.015 4.498 4.480 0.005 0.000 0.261 263 M C 2.331 178.571 176.300 -0.100 0.000 1.067 263 M CA 1.413 56.646 55.300 -0.111 0.000 1.116 263 M CB -0.725 31.726 32.600 -0.248 0.000 1.348 263 M HN 0.233 nan 8.290 nan 0.000 0.407 264 M N 0.106 119.579 119.600 -0.210 0.000 2.229 264 M HA -0.146 4.337 4.480 0.005 0.000 0.264 264 M C 1.243 177.526 176.300 -0.029 0.000 1.063 264 M CA 1.366 56.559 55.300 -0.178 0.000 1.114 264 M CB -1.414 30.988 32.600 -0.330 0.000 1.387 264 M HN 0.238 nan 8.290 nan 0.000 0.420 265 N N 0.359 119.095 118.700 0.059 0.000 2.353 265 N HA 0.143 4.886 4.740 0.005 0.000 0.185 265 N C 0.377 175.913 175.510 0.044 0.000 1.098 265 N CA 0.157 53.269 53.050 0.103 0.000 0.872 265 N CB -0.089 38.518 38.487 0.200 0.000 0.970 265 N HN 0.172 nan 8.380 nan 0.000 0.467 266 A N 0.723 123.570 122.820 0.045 0.000 2.531 266 A HA 0.057 4.380 4.320 0.005 0.000 0.236 266 A C 0.620 178.082 177.584 -0.203 0.000 1.062 266 A CA 0.122 52.040 52.037 -0.199 0.000 0.760 266 A CB 0.309 19.293 19.000 -0.027 0.000 0.995 266 A HN 0.040 nan 8.150 nan 0.000 0.501 267 D N 0.131 120.347 120.400 -0.306 0.000 2.346 267 D HA 0.107 4.750 4.640 0.005 0.000 0.206 267 D C -0.130 176.098 176.300 -0.121 0.000 1.001 267 D CA 1.279 55.173 54.000 -0.177 0.000 0.871 267 D CB 0.384 41.074 40.800 -0.184 0.000 0.943 267 D HN 0.502 nan 8.370 nan 0.000 0.518 268 T N 0.704 115.177 114.554 -0.134 0.000 2.971 268 T HA 0.455 4.808 4.350 0.005 0.000 0.304 268 T C -1.196 173.481 174.700 -0.037 0.000 1.038 268 T CA -0.591 61.469 62.100 -0.067 0.000 1.007 268 T CB 2.292 71.120 68.868 -0.066 0.000 1.055 268 T HN -0.167 nan 8.240 nan 0.000 0.451 269 L N 3.961 125.189 121.223 0.009 0.000 2.381 269 L HA 0.771 5.114 4.340 0.005 0.000 0.274 269 L C -1.276 175.631 176.870 0.062 0.000 0.988 269 L CA -0.635 54.232 54.840 0.044 0.000 0.824 269 L CB 1.777 43.883 42.059 0.078 0.000 1.263 269 L HN 0.503 nan 8.230 nan 0.000 0.410 270 V N 6.366 126.324 119.914 0.075 0.000 2.334 270 V HA 0.383 4.506 4.120 0.005 0.000 0.281 270 V C 0.037 176.190 176.094 0.098 0.000 1.016 270 V CA -0.589 61.767 62.300 0.094 0.000 0.832 270 V CB 1.243 33.152 31.823 0.144 0.000 0.999 270 V HN 0.562 nan 8.190 nan 0.000 0.439 271 L N 6.461 127.742 121.223 0.098 0.000 2.283 271 L HA 0.455 4.798 4.340 0.005 0.000 0.287 271 L C -0.459 176.460 176.870 0.082 0.000 1.073 271 L CA -0.094 54.813 54.840 0.111 0.000 0.822 271 L CB 0.515 42.658 42.059 0.141 0.000 1.186 271 L HN 0.460 nan 8.230 nan 0.000 0.436 272 L N 3.904 125.173 121.223 0.076 0.000 2.295 272 L HA 0.406 4.749 4.340 0.005 0.000 0.281 272 L C 0.941 177.843 176.870 0.053 0.000 1.018 272 L CA -0.499 54.371 54.840 0.050 0.000 0.841 272 L CB 1.399 43.484 42.059 0.044 0.000 1.218 272 L HN 0.882 nan 8.230 nan 0.000 0.424 273 G N 1.730 110.556 108.800 0.043 0.000 2.350 273 G HA2 -0.251 3.712 3.960 0.005 0.000 0.298 273 G HA3 -0.251 3.712 3.960 0.005 0.000 0.298 273 G C 0.043 174.994 174.900 0.086 0.000 1.037 273 G CA 0.764 45.891 45.100 0.045 0.000 1.074 273 G HN 0.604 nan 8.290 nan 0.000 0.511 274 T N -1.438 113.185 114.554 0.116 0.000 2.903 274 T HA 0.665 5.018 4.350 0.005 0.000 0.299 274 T C 0.438 175.265 174.700 0.212 0.000 1.093 274 T CA -0.335 61.867 62.100 0.170 0.000 1.002 274 T CB 1.767 70.747 68.868 0.187 0.000 1.127 274 T HN 0.205 nan 8.240 nan 0.000 0.488 275 Q N 1.767 121.710 119.800 0.238 0.000 2.118 275 Q HA 0.272 4.615 4.340 0.005 0.000 0.219 275 Q C -0.540 175.545 176.000 0.142 0.000 0.794 275 Q CA -0.465 55.490 55.803 0.252 0.000 1.035 275 Q CB 0.443 29.308 28.738 0.212 0.000 1.177 275 Q HN 0.717 nan 8.270 nan 0.000 0.478 276 F N 3.960 123.933 119.950 0.039 0.000 2.460 276 F HA -0.069 4.462 4.527 0.005 0.000 0.413 276 F C -1.712 173.926 175.800 -0.271 0.000 0.967 276 F CA -0.606 57.342 58.000 -0.087 0.000 1.122 276 F CB 0.959 39.937 39.000 -0.037 0.000 0.927 276 F HN 0.083 nan 8.300 nan 0.000 0.527 277 P HA -0.021 nan 4.420 nan 0.000 0.257 277 P C -0.800 175.923 177.300 -0.961 0.000 1.241 277 P CA 0.506 62.745 63.100 -1.435 0.000 0.816 277 P CB 0.044 30.982 31.700 -1.270 0.000 1.150 278 Y N 0.951 120.846 120.300 -0.676 0.000 2.627 278 Y HA 0.313 4.866 4.550 0.005 0.000 0.347 278 Y C 1.896 177.963 175.900 0.277 0.000 1.099 278 Y CA -0.388 57.612 58.100 -0.167 0.000 1.408 278 Y CB -0.132 38.206 38.460 -0.205 0.000 1.247 278 Y HN -0.230 nan 8.280 nan 0.000 0.506 279 R N 1.689 122.425 120.500 0.392 0.000 2.127 279 R HA -0.187 4.156 4.340 0.005 0.000 0.238 279 R C 2.041 178.608 176.300 0.444 0.000 1.134 279 R CA 1.358 57.744 56.100 0.477 0.000 0.975 279 R CB -0.123 30.352 30.300 0.293 0.000 0.865 279 R HN 0.720 nan 8.270 nan 0.000 0.447 280 A N -0.232 122.773 122.820 0.309 0.000 2.209 280 A HA -0.034 4.289 4.320 0.005 0.000 0.212 280 A C 1.271 178.856 177.584 0.002 0.000 1.158 280 A CA 0.695 52.794 52.037 0.102 0.000 0.742 280 A CB -0.282 18.691 19.000 -0.046 0.000 0.790 280 A HN 0.226 nan 8.150 nan 0.000 0.472 281 F N -2.026 118.073 119.950 0.249 0.000 2.765 281 F HA 0.225 4.755 4.527 0.005 0.000 0.302 281 F C 0.257 176.036 175.800 -0.035 0.000 1.111 281 F CA -0.182 57.895 58.000 0.129 0.000 1.359 281 F CB -0.131 39.013 39.000 0.241 0.000 1.097 281 F HN 0.136 nan 8.300 nan 0.000 0.577 282 Y N 1.965 122.413 120.300 0.246 0.000 2.304 282 Y HA 0.275 4.829 4.550 0.005 0.000 0.327 282 Y C -1.664 174.260 175.900 0.039 0.000 1.209 282 Y CA -2.950 55.226 58.100 0.127 0.000 1.299 282 Y CB -0.145 38.404 38.460 0.150 0.000 1.249 282 Y HN -0.199 nan 8.280 nan 0.000 0.519 283 P HA 0.046 nan 4.420 nan 0.000 0.272 283 P C 0.195 177.541 177.300 0.076 0.000 1.240 283 P CA -0.112 63.027 63.100 0.065 0.000 0.791 283 P CB 1.118 32.840 31.700 0.038 0.000 0.978 284 T N -2.302 112.276 114.554 0.041 0.000 2.852 284 T HA -0.034 4.319 4.350 0.005 0.000 0.256 284 T C 0.473 175.187 174.700 0.022 0.000 1.038 284 T CA 0.795 62.917 62.100 0.036 0.000 1.141 284 T CB -0.578 68.306 68.868 0.026 0.000 0.869 284 T HN 0.535 nan 8.240 nan 0.000 0.439 285 D N 1.481 121.888 120.400 0.011 0.000 2.434 285 D HA 0.616 5.259 4.640 0.005 0.000 0.275 285 D C -0.786 175.509 176.300 -0.008 0.000 1.172 285 D CA -0.918 53.083 54.000 0.001 0.000 0.916 285 D CB 0.563 41.361 40.800 -0.003 0.000 1.041 285 D HN 0.495 nan 8.370 nan 0.000 0.501 286 A N 1.454 124.272 122.820 -0.004 0.000 2.469 286 A HA 0.668 4.991 4.320 0.005 0.000 0.299 286 A C -0.487 177.092 177.584 -0.009 0.000 1.098 286 A CA -1.013 51.015 52.037 -0.015 0.000 0.737 286 A CB 1.388 20.382 19.000 -0.010 0.000 1.312 286 A HN 0.120 nan 8.150 nan 0.000 0.414 287 K N 0.776 121.168 120.400 -0.014 0.000 2.368 287 K HA 0.468 4.791 4.320 0.005 0.000 0.282 287 K C -0.858 175.745 176.600 0.004 0.000 1.035 287 K CA 0.570 56.853 56.287 -0.006 0.000 0.973 287 K CB 0.028 32.525 32.500 -0.005 0.000 0.957 287 K HN 0.498 nan 8.250 nan 0.000 0.474 288 I N 5.298 125.871 120.570 0.006 0.000 2.378 288 I HA 0.365 4.538 4.170 0.005 0.000 0.291 288 I C -0.270 175.854 176.117 0.012 0.000 0.992 288 I CA -0.724 60.585 61.300 0.014 0.000 1.154 288 I CB 1.156 39.157 38.000 0.001 0.000 1.315 288 I HN 0.359 nan 8.210 nan 0.000 0.448 289 I N 5.795 126.382 120.570 0.028 0.000 2.474 289 I HA 0.388 4.561 4.170 0.005 0.000 0.294 289 I C -0.447 175.690 176.117 0.034 0.000 1.005 289 I CA -0.467 60.849 61.300 0.028 0.000 1.113 289 I CB 1.962 39.986 38.000 0.041 0.000 1.289 289 I HN 0.561 nan 8.210 nan 0.000 0.436 290 Q N 6.584 126.397 119.800 0.020 0.000 2.323 290 Q HA 0.646 4.989 4.340 0.005 0.000 0.271 290 Q C -1.758 174.248 176.000 0.011 0.000 1.048 290 Q CA -0.558 55.259 55.803 0.024 0.000 0.792 290 Q CB 2.218 30.967 28.738 0.018 0.000 1.280 290 Q HN 0.607 nan 8.270 nan 0.000 0.441 291 I N 3.143 123.719 120.570 0.011 0.000 2.406 291 I HA 0.525 4.698 4.170 0.005 0.000 0.290 291 I C -0.785 175.330 176.117 -0.003 0.000 0.999 291 I CA -0.630 60.664 61.300 -0.009 0.000 1.124 291 I CB 1.758 39.740 38.000 -0.031 0.000 1.289 291 I HN 0.623 nan 8.210 nan 0.000 0.441 292 D N 4.824 125.218 120.400 -0.011 0.000 2.654 292 D HA 0.313 4.956 4.640 0.005 0.000 0.231 292 D C 0.363 176.649 176.300 -0.022 0.000 1.239 292 D CA -0.467 53.526 54.000 -0.011 0.000 0.790 292 D CB 2.560 43.361 40.800 0.001 0.000 1.480 292 D HN 0.533 nan 8.370 nan 0.000 0.442 293 I N -0.450 120.101 120.570 -0.031 0.000 3.059 293 I HA 0.178 4.351 4.170 0.005 0.000 0.270 293 I C 0.699 176.796 176.117 -0.033 0.000 1.238 293 I CA 0.137 61.417 61.300 -0.033 0.000 1.478 293 I CB -0.132 37.845 38.000 -0.039 0.000 1.097 293 I HN -0.035 nan 8.210 nan 0.000 0.455 294 N N 1.821 120.500 118.700 -0.035 0.000 2.476 294 N HA 0.300 5.043 4.740 0.005 0.000 0.257 294 N C -1.979 173.520 175.510 -0.018 0.000 0.970 294 N CA -2.536 50.496 53.050 -0.031 0.000 0.938 294 N CB 1.713 40.170 38.487 -0.050 0.000 1.144 294 N HN -0.204 nan 8.380 nan 0.000 0.500 295 P HA -0.106 nan 4.420 nan 0.000 0.218 295 P C 0.665 177.958 177.300 -0.011 0.000 1.146 295 P CA 1.104 64.197 63.100 -0.012 0.000 0.813 295 P CB 0.267 31.962 31.700 -0.009 0.000 0.778 296 A N -1.115 121.702 122.820 -0.005 0.000 2.121 296 A HA -0.074 4.249 4.320 0.005 0.000 0.218 296 A C 2.156 179.733 177.584 -0.012 0.000 1.154 296 A CA 1.502 53.537 52.037 -0.003 0.000 0.679 296 A CB -1.052 17.957 19.000 0.015 0.000 0.795 296 A HN 0.134 nan 8.150 nan 0.000 0.458 297 S N -0.588 115.109 115.700 -0.005 0.000 2.501 297 S HA 0.228 4.701 4.470 0.005 0.000 0.220 297 S C 0.585 175.180 174.600 -0.009 0.000 0.997 297 S CA -0.151 58.055 58.200 0.009 0.000 0.919 297 S CB -0.162 63.057 63.200 0.031 0.000 0.778 297 S HN 0.505 nan 8.310 nan 0.000 0.523 298 I N 2.197 122.754 120.570 -0.020 0.000 2.421 298 I HA 0.270 4.443 4.170 0.005 0.000 0.291 298 I C 1.271 177.357 176.117 -0.052 0.000 1.089 298 I CA 0.073 61.358 61.300 -0.026 0.000 1.354 298 I CB 0.347 38.334 38.000 -0.020 0.000 1.413 298 I HN 0.362 nan 8.210 nan 0.000 0.513 299 G N 4.513 113.272 108.800 -0.069 0.000 2.143 299 G HA2 -0.298 3.665 3.960 0.005 0.000 0.249 299 G HA3 -0.298 3.665 3.960 0.005 0.000 0.249 299 G C 0.966 175.774 174.900 -0.154 0.000 0.981 299 G CA 0.288 45.329 45.100 -0.099 0.000 0.665 299 G HN 0.783 nan 8.290 nan 0.000 0.528 300 A N -0.519 122.172 122.820 -0.214 0.000 2.014 300 A HA 0.222 4.545 4.320 0.005 0.000 0.218 300 A C 1.550 178.701 177.584 -0.722 0.000 1.163 300 A CA 1.865 53.626 52.037 -0.459 0.000 0.652 300 A CB -0.221 18.460 19.000 -0.532 0.000 0.808 300 A HN 0.712 nan 8.150 nan 0.000 0.449 301 H N -1.459 117.579 119.070 -0.053 0.000 3.007 301 H HA 0.280 4.839 4.556 0.005 0.000 0.251 301 H C -0.314 174.863 175.328 -0.252 0.000 1.188 301 H CA 0.609 56.628 56.048 -0.048 0.000 1.017 301 H CB 0.120 29.942 29.762 0.100 0.000 1.805 301 H HN 0.550 nan 8.280 nan 0.000 0.659 302 S N 0.249 115.799 115.700 -0.250 0.000 2.595 302 S HA 0.342 4.815 4.470 0.005 0.000 0.270 302 S C -0.779 173.708 174.600 -0.187 0.000 1.145 302 S CA -1.187 56.808 58.200 -0.342 0.000 0.825 302 S CB 2.559 65.291 63.200 -0.781 0.000 1.107 302 S HN 0.311 nan 8.310 nan 0.000 0.461 303 K N 0.309 120.633 120.400 -0.128 0.000 2.286 303 K HA 0.600 4.923 4.320 0.005 0.000 0.256 303 K C -0.852 175.697 176.600 -0.084 0.000 0.999 303 K CA -0.597 55.642 56.287 -0.081 0.000 0.908 303 K CB 0.322 32.793 32.500 -0.048 0.000 0.981 303 K HN 0.468 nan 8.250 nan 0.000 0.500 304 V N 2.236 122.116 119.914 -0.056 0.000 2.524 304 V HA 0.065 4.188 4.120 0.005 0.000 0.297 304 V C -0.293 175.785 176.094 -0.025 0.000 1.035 304 V CA -0.706 61.569 62.300 -0.041 0.000 0.867 304 V CB 1.542 33.341 31.823 -0.040 0.000 1.004 304 V HN 0.938 nan 8.190 nan 0.000 0.426 305 D N 3.420 123.811 120.400 -0.016 0.000 2.271 305 D HA 0.118 4.762 4.640 0.005 0.000 0.206 305 D C 0.429 176.725 176.300 -0.006 0.000 0.967 305 D CA 0.985 54.979 54.000 -0.010 0.000 0.867 305 D CB 0.890 41.686 40.800 -0.006 0.000 0.960 305 D HN 0.426 nan 8.370 nan 0.000 0.509 306 M N 0.614 120.212 119.600 -0.003 0.000 2.277 306 M HA 0.460 4.943 4.480 0.005 0.000 0.282 306 M C -2.181 174.117 176.300 -0.002 0.000 1.074 306 M CA -0.418 54.882 55.300 -0.001 0.000 0.954 306 M CB 2.479 35.083 32.600 0.006 0.000 1.672 306 M HN -0.197 nan 8.290 nan 0.000 0.471 307 A N 4.933 127.749 122.820 -0.007 0.000 2.342 307 A HA 0.895 5.218 4.320 0.005 0.000 0.323 307 A C -1.805 175.773 177.584 -0.010 0.000 1.125 307 A CA -0.568 51.463 52.037 -0.009 0.000 0.785 307 A CB 1.107 20.099 19.000 -0.013 0.000 1.221 307 A HN 0.735 nan 8.150 nan 0.000 0.463 308 L N 1.891 123.106 121.223 -0.013 0.000 2.408 308 L HA 0.514 4.858 4.340 0.005 0.000 0.268 308 L C -0.494 176.363 176.870 -0.021 0.000 0.986 308 L CA -0.509 54.320 54.840 -0.018 0.000 0.820 308 L CB 2.065 44.110 42.059 -0.024 0.000 1.303 308 L HN 0.394 nan 8.230 nan 0.000 0.411 309 V N 1.856 121.757 119.914 -0.022 0.000 2.383 309 V HA 0.927 5.050 4.120 0.005 0.000 0.275 309 V C 0.515 176.592 176.094 -0.028 0.000 1.036 309 V CA -0.091 62.196 62.300 -0.023 0.000 0.889 309 V CB 0.762 32.573 31.823 -0.020 0.000 0.985 309 V HN 0.913 nan 8.190 nan 0.000 0.459 310 G N 3.383 112.164 108.800 -0.031 0.000 2.519 310 G HA2 0.463 4.426 3.960 0.005 0.000 0.292 310 G HA3 0.463 4.426 3.960 0.005 0.000 0.292 310 G C -1.705 173.171 174.900 -0.039 0.000 1.507 310 G CA -0.775 44.303 45.100 -0.037 0.000 0.806 310 G HN 0.765 nan 8.290 nan 0.000 0.523 311 D N 0.325 120.701 120.400 -0.039 0.000 2.304 311 D HA 0.302 4.945 4.640 0.005 0.000 0.250 311 D C 1.488 177.759 176.300 -0.049 0.000 1.107 311 D CA -0.700 53.277 54.000 -0.038 0.000 0.885 311 D CB 0.660 41.442 40.800 -0.030 0.000 1.192 311 D HN 0.094 nan 8.370 nan 0.000 0.436 312 I N 3.101 123.642 120.570 -0.049 0.000 2.179 312 I HA -0.191 3.982 4.170 0.005 0.000 0.242 312 I C 2.202 178.275 176.117 -0.073 0.000 1.088 312 I CA 1.341 62.602 61.300 -0.065 0.000 1.357 312 I CB -1.177 36.793 38.000 -0.050 0.000 1.051 312 I HN 0.713 nan 8.210 nan 0.000 0.409 313 K N 1.203 121.574 120.400 -0.049 0.000 2.009 313 K HA -0.204 4.119 4.320 0.005 0.000 0.210 313 K C 2.309 178.880 176.600 -0.049 0.000 1.049 313 K CA 2.404 58.667 56.287 -0.040 0.000 0.929 313 K CB 0.013 32.502 32.500 -0.017 0.000 0.714 313 K HN 0.418 nan 8.250 nan 0.000 0.440 314 S N -0.632 115.042 115.700 -0.044 0.000 2.436 314 S HA -0.054 4.419 4.470 0.005 0.000 0.228 314 S C 1.885 176.447 174.600 -0.062 0.000 1.014 314 S CA 1.239 59.413 58.200 -0.043 0.000 0.950 314 S CB -0.288 62.894 63.200 -0.031 0.000 0.784 314 S HN 0.288 nan 8.310 nan 0.000 0.504 315 T N 3.574 118.081 114.554 -0.078 0.000 2.674 315 T HA 0.071 4.424 4.350 0.005 0.000 0.265 315 T C 1.724 176.334 174.700 -0.151 0.000 1.039 315 T CA 1.552 63.590 62.100 -0.104 0.000 1.150 315 T CB -0.592 68.209 68.868 -0.112 0.000 0.864 315 T HN 0.310 nan 8.240 nan 0.000 0.427 316 L N 0.235 121.347 121.223 -0.186 0.000 2.083 316 L HA -0.068 4.275 4.340 0.005 0.000 0.209 316 L C 2.917 179.697 176.870 -0.150 0.000 1.083 316 L CA 1.290 55.978 54.840 -0.253 0.000 0.752 316 L CB -0.500 41.398 42.059 -0.268 0.000 0.899 316 L HN 0.164 nan 8.230 nan 0.000 0.433 317 R N -0.123 120.321 120.500 -0.092 0.000 2.096 317 R HA -0.135 4.208 4.340 0.005 0.000 0.235 317 R C 2.377 178.647 176.300 -0.050 0.000 1.127 317 R CA 1.416 57.483 56.100 -0.054 0.000 0.968 317 R CB -0.326 29.953 30.300 -0.035 0.000 0.861 317 R HN 0.360 nan 8.270 nan 0.000 0.440 318 A N 0.384 123.168 122.820 -0.060 0.000 1.970 318 A HA -0.071 4.252 4.320 0.005 0.000 0.216 318 A C 1.926 179.478 177.584 -0.053 0.000 1.170 318 A CA 0.646 52.654 52.037 -0.048 0.000 0.645 318 A CB -0.169 18.803 19.000 -0.046 0.000 0.816 318 A HN 0.222 nan 8.150 nan 0.000 0.447 319 L N -0.428 120.743 121.223 -0.086 0.000 2.095 319 L HA 0.074 4.417 4.340 0.005 0.000 0.204 319 L C 2.178 179.022 176.870 -0.043 0.000 1.080 319 L CA 1.321 56.109 54.840 -0.087 0.000 0.759 319 L CB -0.525 41.426 42.059 -0.180 0.000 0.914 319 L HN 0.354 nan 8.230 nan 0.000 0.439 320 L N 0.091 121.288 121.223 -0.043 0.000 2.021 320 L HA -0.215 4.128 4.340 0.005 0.000 0.215 320 L C -0.321 176.564 176.870 0.024 0.000 1.074 320 L CA 1.773 56.627 54.840 0.022 0.000 0.760 320 L CB -1.825 40.246 42.059 0.021 0.000 0.889 320 L HN 0.287 nan 8.230 nan 0.000 0.433 321 P HA -0.114 nan 4.420 nan 0.000 0.226 321 P C 1.591 178.893 177.300 0.004 0.000 1.153 321 P CA 1.180 64.283 63.100 0.005 0.000 0.777 321 P CB 0.072 31.771 31.700 -0.001 0.000 0.794 322 L N -2.034 119.191 121.223 0.004 0.000 2.446 322 L HA 0.060 4.404 4.340 0.005 0.000 0.219 322 L C 0.647 177.522 176.870 0.009 0.000 1.116 322 L CA 0.167 55.009 54.840 0.003 0.000 0.844 322 L CB -0.143 41.916 42.059 -0.000 0.000 0.970 322 L HN -0.239 nan 8.230 nan 0.000 0.457 323 V N 0.821 120.751 119.914 0.027 0.000 2.432 323 V HA 0.103 4.226 4.120 0.005 0.000 0.275 323 V C 0.371 176.469 176.094 0.007 0.000 1.043 323 V CA -0.543 61.779 62.300 0.036 0.000 0.925 323 V CB 1.383 33.274 31.823 0.113 0.000 0.985 323 V HN 0.153 nan 8.190 nan 0.000 0.466 324 E N 3.382 123.567 120.200 -0.024 0.000 2.354 324 E HA 0.143 4.496 4.350 0.005 0.000 0.269 324 E C 0.062 176.633 176.600 -0.047 0.000 1.036 324 E CA -0.334 56.042 56.400 -0.040 0.000 0.876 324 E CB 0.778 30.438 29.700 -0.066 0.000 1.009 324 E HN 0.680 nan 8.360 nan 0.000 0.416 325 E N 3.205 123.380 120.200 -0.041 0.000 2.376 325 E HA -0.009 4.345 4.350 0.005 0.000 0.266 325 E C -0.679 175.885 176.600 -0.059 0.000 1.009 325 E CA 0.131 56.501 56.400 -0.049 0.000 0.902 325 E CB 0.576 30.256 29.700 -0.033 0.000 0.972 325 E HN 0.241 nan 8.360 nan 0.000 0.439 326 K N 2.269 122.626 120.400 -0.072 0.000 2.156 326 K HA 0.315 4.638 4.320 0.005 0.000 0.271 326 K C 0.158 176.731 176.600 -0.046 0.000 0.995 326 K CA -0.293 55.954 56.287 -0.067 0.000 0.890 326 K CB 1.850 34.301 32.500 -0.081 0.000 1.073 326 K HN 0.465 nan 8.250 nan 0.000 0.454 327 A N 1.693 124.493 122.820 -0.033 0.000 2.030 327 A HA -0.076 4.248 4.320 0.005 0.000 0.215 327 A C 0.611 178.190 177.584 -0.008 0.000 1.164 327 A CA 0.681 52.708 52.037 -0.017 0.000 0.697 327 A CB -0.132 18.860 19.000 -0.013 0.000 0.827 327 A HN 0.758 nan 8.150 nan 0.000 0.457 328 D N 0.683 121.077 120.400 -0.011 0.000 2.338 328 D HA 0.208 4.852 4.640 0.005 0.000 0.255 328 D C 0.843 177.154 176.300 0.018 0.000 1.237 328 D CA -0.130 53.873 54.000 0.004 0.000 0.883 328 D CB 0.370 41.170 40.800 0.000 0.000 1.087 328 D HN 0.466 nan 8.370 nan 0.000 0.485 329 R N 2.277 122.795 120.500 0.031 0.000 2.596 329 R HA 0.266 4.610 4.340 0.005 0.000 0.369 329 R C 1.013 177.350 176.300 0.061 0.000 1.042 329 R CA -0.565 55.562 56.100 0.045 0.000 1.120 329 R CB 0.193 30.515 30.300 0.036 0.000 1.353 329 R HN 0.117 nan 8.270 nan 0.000 0.564 330 K N 0.599 121.043 120.400 0.073 0.000 2.032 330 K HA -0.127 4.196 4.320 0.005 0.000 0.209 330 K C 1.319 177.990 176.600 0.118 0.000 1.048 330 K CA 1.830 58.166 56.287 0.081 0.000 0.927 330 K CB -0.234 32.314 32.500 0.081 0.000 0.712 330 K HN 0.089 nan 8.250 nan 0.000 0.441 331 F N 1.685 121.632 119.950 -0.006 0.000 2.102 331 F HA -0.181 4.349 4.527 0.005 0.000 0.298 331 F C 1.944 177.746 175.800 0.003 0.000 1.105 331 F CA 1.032 59.029 58.000 -0.006 0.000 1.239 331 F CB -0.451 38.538 39.000 -0.019 0.000 0.991 331 F HN -0.067 nan 8.300 nan 0.000 0.474 332 L N 0.668 121.877 121.223 -0.022 0.000 2.017 332 L HA -0.205 4.139 4.340 0.005 0.000 0.208 332 L C 1.954 178.767 176.870 -0.094 0.000 1.073 332 L CA 2.190 56.970 54.840 -0.099 0.000 0.745 332 L CB -1.252 40.823 42.059 0.026 0.000 0.894 332 L HN 0.038 nan 8.230 nan 0.000 0.432 333 D N -0.367 120.013 120.400 -0.033 0.000 2.117 333 D HA -0.208 4.435 4.640 0.005 0.000 0.197 333 D C 2.144 178.421 176.300 -0.038 0.000 0.987 333 D CA 1.316 55.305 54.000 -0.019 0.000 0.829 333 D CB -0.025 40.778 40.800 0.006 0.000 0.961 333 D HN 0.261 nan 8.370 nan 0.000 0.460 334 K N 1.085 121.447 120.400 -0.063 0.000 2.057 334 K HA 0.014 4.338 4.320 0.005 0.000 0.206 334 K C 1.822 178.362 176.600 -0.100 0.000 1.050 334 K CA 1.361 57.610 56.287 -0.062 0.000 0.935 334 K CB -0.477 31.998 32.500 -0.043 0.000 0.715 334 K HN -0.002 nan 8.250 nan 0.000 0.439 335 A N 0.769 123.452 122.820 -0.228 0.000 1.908 335 A HA -0.115 4.208 4.320 0.005 0.000 0.218 335 A C 2.209 179.767 177.584 -0.043 0.000 1.181 335 A CA 1.644 53.559 52.037 -0.202 0.000 0.627 335 A CB -0.726 18.046 19.000 -0.380 0.000 0.818 335 A HN 0.333 nan 8.150 nan 0.000 0.445 336 L N -1.095 120.108 121.223 -0.033 0.000 2.093 336 L HA -0.179 4.164 4.340 0.005 0.000 0.208 336 L C 2.645 179.578 176.870 0.105 0.000 1.085 336 L CA 1.696 56.566 54.840 0.049 0.000 0.755 336 L CB -0.417 41.649 42.059 0.012 0.000 0.904 336 L HN 0.570 nan 8.230 nan 0.000 0.435 337 E N 0.023 120.253 120.200 0.050 0.000 2.072 337 E HA -0.242 4.111 4.350 0.005 0.000 0.190 337 E C 1.803 178.441 176.600 0.064 0.000 0.982 337 E CA 0.966 57.395 56.400 0.047 0.000 0.803 337 E CB 0.105 29.818 29.700 0.023 0.000 0.755 337 E HN 0.385 nan 8.360 nan 0.000 0.453 338 D N -0.496 119.950 120.400 0.077 0.000 2.123 338 D HA -0.202 4.441 4.640 0.005 0.000 0.196 338 D C 1.775 178.167 176.300 0.153 0.000 0.992 338 D CA 1.009 55.078 54.000 0.115 0.000 0.833 338 D CB -0.077 40.801 40.800 0.130 0.000 0.954 338 D HN 0.240 nan 8.370 nan 0.000 0.455 339 Y N 2.114 122.442 120.300 0.047 0.000 2.145 339 Y HA -0.194 4.359 4.550 0.005 0.000 0.286 339 Y C 2.472 178.402 175.900 0.050 0.000 1.145 339 Y CA 1.984 60.128 58.100 0.074 0.000 1.148 339 Y CB -0.381 38.111 38.460 0.054 0.000 0.981 339 Y HN -0.155 nan 8.280 nan 0.000 0.507 340 R N 0.293 120.775 120.500 -0.030 0.000 2.096 340 R HA -0.203 4.140 4.340 0.005 0.000 0.240 340 R C 1.633 177.849 176.300 -0.140 0.000 1.139 340 R CA 2.298 58.327 56.100 -0.118 0.000 0.952 340 R CB -0.560 29.733 30.300 -0.012 0.000 0.854 340 R HN 0.325 nan 8.270 nan 0.000 0.436 341 D N 0.405 120.767 120.400 -0.064 0.000 2.117 341 D HA -0.097 4.546 4.640 0.005 0.000 0.198 341 D C 1.865 178.118 176.300 -0.079 0.000 0.982 341 D CA 1.619 55.591 54.000 -0.046 0.000 0.828 341 D CB -0.354 40.450 40.800 0.007 0.000 0.967 341 D HN 0.445 nan 8.370 nan 0.000 0.464 342 A N 1.214 123.990 122.820 -0.075 0.000 1.902 342 A HA -0.180 4.143 4.320 0.005 0.000 0.217 342 A C 2.195 179.614 177.584 -0.274 0.000 1.181 342 A CA 1.129 53.112 52.037 -0.089 0.000 0.623 342 A CB -0.359 18.702 19.000 0.101 0.000 0.818 342 A HN 0.052 nan 8.150 nan 0.000 0.443 343 R N -0.390 119.856 120.500 -0.423 0.000 2.091 343 R HA -0.159 4.184 4.340 0.005 0.000 0.238 343 R C 2.343 178.482 176.300 -0.268 0.000 1.136 343 R CA 1.764 57.587 56.100 -0.462 0.000 0.959 343 R CB -0.379 29.576 30.300 -0.575 0.000 0.856 343 R HN 0.669 nan 8.270 nan 0.000 0.437 344 K N -0.121 120.160 120.400 -0.199 0.000 2.097 344 K HA -0.116 4.207 4.320 0.005 0.000 0.206 344 K C 2.018 178.562 176.600 -0.095 0.000 1.049 344 K CA 1.629 57.844 56.287 -0.120 0.000 0.933 344 K CB -0.293 32.154 32.500 -0.089 0.000 0.717 344 K HN 0.229 nan 8.250 nan 0.000 0.442 345 G N 1.286 110.024 108.800 -0.102 0.000 2.418 345 G HA2 -0.209 3.754 3.960 0.005 0.000 0.217 345 G HA3 -0.209 3.754 3.960 0.005 0.000 0.217 345 G C 1.342 176.202 174.900 -0.067 0.000 1.158 345 G CA 0.432 45.489 45.100 -0.072 0.000 0.771 345 G HN 0.156 nan 8.290 nan 0.000 0.545 346 L N 1.279 122.426 121.223 -0.128 0.000 2.042 346 L HA -0.048 4.295 4.340 0.005 0.000 0.210 346 L C 2.294 179.219 176.870 0.090 0.000 1.076 346 L CA 1.613 56.399 54.840 -0.091 0.000 0.749 346 L CB -0.776 41.053 42.059 -0.384 0.000 0.893 346 L HN 0.140 nan 8.230 nan 0.000 0.432 347 D N -0.751 119.657 120.400 0.014 0.000 2.178 347 D HA -0.141 4.503 4.640 0.005 0.000 0.202 347 D C 1.752 178.062 176.300 0.018 0.000 0.974 347 D CA 0.800 54.830 54.000 0.050 0.000 0.841 347 D CB -0.073 40.721 40.800 -0.009 0.000 0.953 347 D HN 0.301 nan 8.370 nan 0.000 0.478 348 D N -0.039 120.353 120.400 -0.014 0.000 2.219 348 D HA -0.041 4.602 4.640 0.005 0.000 0.205 348 D C 2.078 178.342 176.300 -0.060 0.000 0.970 348 D CA 0.291 54.269 54.000 -0.037 0.000 0.851 348 D CB -0.008 40.766 40.800 -0.043 0.000 0.943 348 D HN 0.260 nan 8.370 nan 0.000 0.488 349 L N 0.089 121.281 121.223 -0.052 0.000 2.395 349 L HA 0.060 4.404 4.340 0.005 0.000 0.218 349 L C 1.349 178.118 176.870 -0.169 0.000 1.130 349 L CA 0.259 55.019 54.840 -0.132 0.000 0.826 349 L CB -0.025 41.992 42.059 -0.070 0.000 0.941 349 L HN -0.109 nan 8.230 nan 0.000 0.451 350 A N 0.471 123.236 122.820 -0.092 0.000 3.282 350 A HA 0.300 4.624 4.320 0.005 0.000 0.287 350 A C 0.107 177.722 177.584 0.051 0.000 1.366 350 A CA -0.288 51.692 52.037 -0.095 0.000 1.069 350 A CB -0.367 18.516 19.000 -0.195 0.000 1.109 350 A HN 0.113 nan 8.150 nan 0.000 0.638 351 K N 1.403 121.784 120.400 -0.033 0.000 2.203 351 K HA 0.508 4.831 4.320 0.005 0.000 0.251 351 K C -2.830 173.452 176.600 -0.530 0.000 0.944 351 K CA -2.152 54.031 56.287 -0.174 0.000 0.829 351 K CB 1.903 34.340 32.500 -0.106 0.000 1.125 351 K HN 0.190 nan 8.250 nan 0.000 0.430 352 P HA 0.059 nan 4.420 nan 0.000 0.272 352 P C -0.764 176.272 177.300 -0.440 0.000 1.223 352 P CA -0.241 62.281 63.100 -0.964 0.000 0.784 352 P CB 1.267 32.528 31.700 -0.733 0.000 0.923 353 S N -0.264 115.212 115.700 -0.374 0.000 2.596 353 S HA 0.243 4.716 4.470 0.005 0.000 0.270 353 S C 0.385 174.860 174.600 -0.208 0.000 1.155 353 S CA -0.487 57.564 58.200 -0.249 0.000 0.827 353 S CB 1.304 64.344 63.200 -0.266 0.000 1.130 353 S HN 0.356 nan 8.310 nan 0.000 0.467 354 E N 0.520 120.631 120.200 -0.148 0.000 2.400 354 E HA 0.146 4.499 4.350 0.005 0.000 0.195 354 E C 1.089 177.619 176.600 -0.117 0.000 1.012 354 E CA 0.245 56.574 56.400 -0.118 0.000 0.875 354 E CB 0.185 29.834 29.700 -0.085 0.000 0.859 354 E HN 0.355 nan 8.360 nan 0.000 0.498 355 K N 0.451 120.771 120.400 -0.134 0.000 2.001 355 K HA 0.079 4.402 4.320 0.005 0.000 0.208 355 K C 0.114 176.631 176.600 -0.140 0.000 1.048 355 K CA 1.095 57.312 56.287 -0.118 0.000 0.932 355 K CB 0.314 32.752 32.500 -0.103 0.000 0.715 355 K HN 0.102 nan 8.250 nan 0.000 0.437 356 A N -0.875 121.812 122.820 -0.222 0.000 2.549 356 A HA 0.422 4.745 4.320 0.005 0.000 0.291 356 A C -1.500 175.885 177.584 -0.330 0.000 1.034 356 A CA -0.865 51.047 52.037 -0.208 0.000 0.655 356 A CB 0.448 19.359 19.000 -0.148 0.000 1.299 356 A HN 0.058 nan 8.150 nan 0.000 0.427 357 I N 2.998 123.436 120.570 -0.221 0.000 2.312 357 I HA 0.240 4.413 4.170 0.005 0.000 0.291 357 I C -0.226 175.779 176.117 -0.187 0.000 1.031 357 I CA -0.556 60.624 61.300 -0.200 0.000 1.293 357 I CB 0.643 38.587 38.000 -0.093 0.000 1.403 357 I HN 0.510 nan 8.210 nan 0.000 0.484 358 H N 8.622 127.643 119.070 -0.081 0.000 2.899 358 H HA 0.076 4.635 4.556 0.005 0.000 0.303 358 H C -1.473 173.731 175.328 -0.205 0.000 1.042 358 H CA -2.032 53.931 56.048 -0.143 0.000 1.479 358 H CB 0.548 30.209 29.762 -0.169 0.000 1.493 358 H HN 0.422 nan 8.280 nan 0.000 0.534 359 P HA -0.174 nan 4.420 nan 0.000 0.219 359 P C 1.227 178.157 177.300 -0.617 0.000 1.146 359 P CA 1.112 64.034 63.100 -0.297 0.000 0.808 359 P CB 0.422 31.984 31.700 -0.230 0.000 0.779 360 Q N -1.014 118.264 119.800 -0.869 0.000 2.172 360 Q HA -0.186 4.157 4.340 0.005 0.000 0.200 360 Q C 2.181 177.752 176.000 -0.716 0.000 0.964 360 Q CA 1.094 56.277 55.803 -1.033 0.000 0.855 360 Q CB -1.593 26.482 28.738 -1.105 0.000 0.918 360 Q HN 0.236 nan 8.270 nan 0.000 0.444 361 Y N 2.258 122.281 120.300 -0.462 0.000 2.128 361 Y HA -0.237 4.316 4.550 0.005 0.000 0.284 361 Y C 2.235 178.000 175.900 -0.226 0.000 1.154 361 Y CA 1.516 59.444 58.100 -0.286 0.000 1.149 361 Y CB -0.480 37.883 38.460 -0.162 0.000 0.976 361 Y HN 0.154 nan 8.280 nan 0.000 0.505 362 L N 0.819 121.867 121.223 -0.293 0.000 2.012 362 L HA -0.124 4.219 4.340 0.005 0.000 0.210 362 L C 2.437 179.191 176.870 -0.194 0.000 1.073 362 L CA 2.368 57.003 54.840 -0.340 0.000 0.748 362 L CB -1.440 40.390 42.059 -0.380 0.000 0.891 362 L HN 0.263 nan 8.230 nan 0.000 0.431 363 A N -1.038 121.747 122.820 -0.058 0.000 1.902 363 A HA -0.295 4.028 4.320 0.005 0.000 0.217 363 A C 2.343 179.930 177.584 0.005 0.000 1.181 363 A CA 1.813 53.918 52.037 0.112 0.000 0.623 363 A CB -0.814 18.312 19.000 0.211 0.000 0.818 363 A HN 0.697 nan 8.150 nan 0.000 0.443 364 Q N -1.103 118.602 119.800 -0.159 0.000 2.135 364 Q HA -0.246 4.097 4.340 0.005 0.000 0.204 364 Q C 2.006 177.956 176.000 -0.083 0.000 0.981 364 Q CA 1.706 57.456 55.803 -0.089 0.000 0.856 364 Q CB -0.117 28.527 28.738 -0.157 0.000 0.902 364 Q HN 0.647 nan 8.270 nan 0.000 0.425 365 Q N 0.069 119.759 119.800 -0.184 0.000 2.187 365 Q HA -0.030 4.313 4.340 0.005 0.000 0.199 365 Q C 2.160 178.260 176.000 0.167 0.000 0.957 365 Q CA 0.726 56.476 55.803 -0.089 0.000 0.857 365 Q CB -0.075 28.523 28.738 -0.233 0.000 0.929 365 Q HN 0.502 nan 8.270 nan 0.000 0.453 366 I N 0.466 121.131 120.570 0.158 0.000 2.163 366 I HA -0.298 3.875 4.170 0.005 0.000 0.243 366 I C 2.522 178.846 176.117 0.345 0.000 1.085 366 I CA 1.303 62.809 61.300 0.343 0.000 1.347 366 I CB -0.330 37.865 38.000 0.326 0.000 1.044 366 I HN 0.137 nan 8.210 nan 0.000 0.408 367 S N -0.366 115.433 115.700 0.164 0.000 2.382 367 S HA -0.295 4.178 4.470 0.005 0.000 0.228 367 S C 2.115 176.791 174.600 0.128 0.000 1.027 367 S CA 1.758 60.018 58.200 0.100 0.000 0.991 367 S CB -0.375 62.836 63.200 0.019 0.000 0.823 367 S HN 0.559 nan 8.310 nan 0.000 0.469 368 H N -0.524 118.518 119.070 -0.047 0.000 2.357 368 H HA 0.065 4.624 4.556 0.005 0.000 0.301 368 H C 1.270 176.475 175.328 -0.205 0.000 1.082 368 H CA 2.105 58.019 56.048 -0.224 0.000 1.342 368 H CB -0.288 29.186 29.762 -0.481 0.000 1.389 368 H HN 0.493 nan 8.280 nan 0.000 0.511 369 F N 0.069 120.096 119.950 0.127 0.000 2.714 369 F HA 0.414 4.944 4.527 0.005 0.000 0.294 369 F C 1.607 177.562 175.800 0.258 0.000 1.120 369 F CA 0.371 58.459 58.000 0.148 0.000 1.398 369 F CB -0.377 38.768 39.000 0.241 0.000 1.120 369 F HN 0.183 nan 8.300 nan 0.000 0.589 370 A N 0.809 123.859 122.820 0.382 0.000 2.386 370 A HA 0.580 4.903 4.320 0.005 0.000 0.246 370 A C 0.713 178.265 177.584 -0.053 0.000 1.089 370 A CA -0.090 51.929 52.037 -0.029 0.000 0.790 370 A CB -0.235 18.823 19.000 0.096 0.000 1.042 370 A HN 0.245 nan 8.150 nan 0.000 0.497 371 A N 0.268 122.964 122.820 -0.206 0.000 2.429 371 A HA 0.296 4.619 4.320 0.005 0.000 0.242 371 A C 1.198 178.739 177.584 -0.072 0.000 1.088 371 A CA 0.473 52.432 52.037 -0.129 0.000 0.784 371 A CB 0.056 18.950 19.000 -0.177 0.000 1.038 371 A HN 0.985 nan 8.150 nan 0.000 0.501 372 D N -0.184 120.184 120.400 -0.054 0.000 2.371 372 D HA -0.109 4.534 4.640 0.005 0.000 0.221 372 D C 0.004 176.274 176.300 -0.051 0.000 0.986 372 D CA 1.225 55.204 54.000 -0.035 0.000 0.899 372 D CB 0.045 40.825 40.800 -0.033 0.000 0.902 372 D HN 0.549 nan 8.370 nan 0.000 0.530 373 D N -0.415 119.936 120.400 -0.082 0.000 2.760 373 D HA 0.263 4.906 4.640 0.005 0.000 0.314 373 D C 0.184 176.390 176.300 -0.157 0.000 1.464 373 D CA -0.611 53.331 54.000 -0.097 0.000 0.797 373 D CB -0.356 40.392 40.800 -0.087 0.000 1.149 373 D HN 0.178 nan 8.370 nan 0.000 0.455 374 A N 0.562 123.241 122.820 -0.236 0.000 2.466 374 A HA 0.419 4.742 4.320 0.005 0.000 0.238 374 A C 0.256 177.536 177.584 -0.507 0.000 1.074 374 A CA -0.046 51.701 52.037 -0.484 0.000 0.774 374 A CB 0.164 18.664 19.000 -0.833 0.000 1.015 374 A HN 0.403 nan 8.150 nan 0.000 0.498 375 I N 1.489 121.764 120.570 -0.491 0.000 2.321 375 I HA 0.320 4.493 4.170 0.005 0.000 0.291 375 I C -1.009 174.852 176.117 -0.427 0.000 0.998 375 I CA 0.031 61.137 61.300 -0.323 0.000 1.227 375 I CB 0.854 38.753 38.000 -0.168 0.000 1.368 375 I HN 0.488 nan 8.210 nan 0.000 0.466 376 F N 3.783 123.727 119.950 -0.009 0.000 2.443 376 F HA 0.529 5.059 4.527 0.005 0.000 0.335 376 F C 0.745 176.554 175.800 0.015 0.000 1.104 376 F CA -0.624 57.386 58.000 0.017 0.000 1.013 376 F CB 1.941 40.969 39.000 0.046 0.000 1.136 376 F HN 0.350 nan 8.300 nan 0.000 0.470 377 T N -0.543 114.119 114.554 0.180 0.000 2.908 377 T HA 0.746 5.099 4.350 0.005 0.000 0.290 377 T C -0.838 173.911 174.700 0.082 0.000 1.034 377 T CA -0.893 61.252 62.100 0.075 0.000 1.010 377 T CB 1.406 70.266 68.868 -0.014 0.000 1.068 377 T HN 0.920 nan 8.240 nan 0.000 0.481 378 C N 1.067 120.370 119.300 0.006 0.000 2.686 378 C HA 0.702 5.165 4.460 0.005 0.000 0.318 378 C C -0.510 174.418 174.990 -0.103 0.000 1.160 378 C CA -1.026 57.985 59.018 -0.010 0.000 1.396 378 C CB 0.685 28.453 27.740 0.047 0.000 1.924 378 C HN 0.902 nan 8.230 nan 0.000 0.471 379 D N 1.767 122.098 120.400 -0.116 0.000 2.414 379 D HA 0.258 4.901 4.640 0.005 0.000 0.242 379 D C 0.350 176.550 176.300 -0.167 0.000 1.129 379 D CA 0.251 54.161 54.000 -0.151 0.000 0.885 379 D CB 1.653 42.383 40.800 -0.116 0.000 1.198 379 D HN 0.563 nan 8.370 nan 0.000 0.437 380 V N 2.129 121.936 119.914 -0.179 0.000 2.599 380 V HA 0.452 4.576 4.120 0.005 0.000 0.300 380 V C 1.208 177.165 176.094 -0.229 0.000 1.034 380 V CA 1.233 63.412 62.300 -0.202 0.000 1.115 380 V CB 0.273 31.993 31.823 -0.171 0.000 0.934 380 V HN 0.873 nan 8.190 nan 0.000 0.485 381 G N 3.956 112.533 108.800 -0.371 0.000 2.298 381 G HA2 -0.048 3.916 3.960 0.005 0.000 0.309 381 G HA3 -0.048 3.916 3.960 0.005 0.000 0.309 381 G C 0.612 175.300 174.900 -0.353 0.000 1.279 381 G CA 0.325 45.248 45.100 -0.296 0.000 1.042 381 G HN 1.094 nan 8.290 nan 0.000 0.480 382 T N -1.483 112.955 114.554 -0.194 0.000 2.803 382 T HA -0.029 4.324 4.350 0.005 0.000 0.269 382 T C 0.103 174.357 174.700 -0.744 0.000 1.052 382 T CA 2.424 64.260 62.100 -0.441 0.000 1.136 382 T CB -1.014 67.774 68.868 -0.133 0.000 0.864 382 T HN 0.335 nan 8.240 nan 0.000 0.467 383 P HA -0.001 nan 4.420 nan 0.000 0.220 383 P C 1.605 178.712 177.300 -0.322 0.000 1.148 383 P CA 1.090 63.882 63.100 -0.513 0.000 0.803 383 P CB -0.375 31.067 31.700 -0.430 0.000 0.782 384 T N -0.869 113.516 114.554 -0.281 0.000 2.777 384 T HA -0.089 4.264 4.350 0.005 0.000 0.266 384 T C 1.792 176.363 174.700 -0.216 0.000 1.040 384 T CA 1.208 63.222 62.100 -0.143 0.000 1.141 384 T CB -0.923 67.878 68.868 -0.112 0.000 0.868 384 T HN -0.101 nan 8.240 nan 0.000 0.444 385 V N 0.096 119.756 119.914 -0.424 0.000 2.295 385 V HA -0.192 3.931 4.120 0.005 0.000 0.246 385 V C 2.099 178.091 176.094 -0.170 0.000 1.049 385 V CA 1.523 63.568 62.300 -0.426 0.000 1.024 385 V CB -0.878 30.462 31.823 -0.805 0.000 0.648 385 V HN 0.654 nan 8.190 nan 0.000 0.447 386 W N 0.001 121.325 121.300 0.039 0.000 2.418 386 W HA 0.042 4.705 4.660 0.004 0.000 0.292 386 W C 2.652 179.258 176.519 0.144 0.000 1.213 386 W CA 0.466 57.911 57.345 0.166 0.000 1.283 386 W CB -0.466 29.037 29.460 0.070 0.000 1.119 386 W HN 0.174 nan 8.180 nan 0.000 0.542 387 A N 1.176 124.111 122.820 0.192 0.000 1.877 387 A HA -0.123 4.200 4.320 0.005 0.000 0.216 387 A C 2.101 179.723 177.584 0.065 0.000 1.186 387 A CA 2.428 54.522 52.037 0.095 0.000 0.620 387 A CB -1.331 17.704 19.000 0.059 0.000 0.822 387 A HN 0.212 nan 8.150 nan 0.000 0.443 388 A N -0.354 122.486 122.820 0.033 0.000 1.908 388 A HA -0.205 4.118 4.320 0.005 0.000 0.218 388 A C 2.261 179.887 177.584 0.071 0.000 1.181 388 A CA 1.805 53.856 52.037 0.023 0.000 0.627 388 A CB -0.407 18.577 19.000 -0.026 0.000 0.818 388 A HN 0.569 nan 8.150 nan 0.000 0.445 389 R N -3.221 117.298 120.500 0.032 0.000 2.223 389 R HA 0.118 4.462 4.340 0.005 0.000 0.198 389 R C 0.859 176.841 176.300 -0.530 0.000 0.984 389 R CA 0.922 56.873 56.100 -0.247 0.000 1.018 389 R CB 0.031 30.096 30.300 -0.392 0.000 0.945 389 R HN 0.672 nan 8.270 nan 0.000 0.479 390 Y N -0.577 119.767 120.300 0.074 0.000 2.432 390 Y HA 0.276 4.829 4.550 0.005 0.000 0.252 390 Y C 0.363 176.249 175.900 -0.023 0.000 1.097 390 Y CA -0.449 57.667 58.100 0.026 0.000 1.250 390 Y CB 0.774 39.263 38.460 0.049 0.000 1.245 390 Y HN -0.178 nan 8.280 nan 0.000 0.522 391 L N 2.415 123.662 121.223 0.041 0.000 2.361 391 L HA 0.150 4.493 4.340 0.005 0.000 0.278 391 L C 0.266 177.098 176.870 -0.064 0.000 1.113 391 L CA -0.072 54.693 54.840 -0.125 0.000 0.849 391 L CB 0.767 42.639 42.059 -0.311 0.000 1.155 391 L HN 0.021 nan 8.230 nan 0.000 0.452 392 K N 4.618 124.993 120.400 -0.041 0.000 2.276 392 K HA 0.340 4.663 4.320 0.005 0.000 0.285 392 K C -0.412 176.195 176.600 0.011 0.000 1.062 392 K CA -0.665 55.630 56.287 0.014 0.000 0.918 392 K CB 0.687 33.212 32.500 0.041 0.000 1.055 392 K HN 0.403 nan 8.250 nan 0.000 0.477 393 M N 2.867 122.485 119.600 0.029 0.000 2.471 393 M HA 0.194 4.677 4.480 0.005 0.000 0.309 393 M C 0.447 176.728 176.300 -0.032 0.000 1.186 393 M CA -0.481 54.822 55.300 0.004 0.000 1.008 393 M CB 0.971 33.585 32.600 0.023 0.000 1.551 393 M HN 0.794 nan 8.290 nan 0.000 0.477 394 N N -1.359 117.186 118.700 -0.258 0.000 2.036 394 N HA 0.193 4.936 4.740 0.005 0.000 0.224 394 N C 0.633 175.568 175.510 -0.957 0.000 1.381 394 N CA 0.499 53.308 53.050 -0.402 0.000 0.746 394 N CB 0.120 38.510 38.487 -0.162 0.000 1.213 394 N HN 0.925 nan 8.380 nan 0.000 0.524 395 G N 0.535 108.514 108.800 -1.369 0.000 2.195 395 G HA2 -0.355 3.608 3.960 0.005 0.000 0.246 395 G HA3 -0.355 3.608 3.960 0.005 0.000 0.246 395 G C 0.800 175.447 174.900 -0.422 0.000 0.984 395 G CA 0.766 45.173 45.100 -1.155 0.000 0.633 395 G HN 0.470 nan 8.290 nan 0.000 0.525 396 K N -0.443 119.773 120.400 -0.307 0.000 2.380 396 K HA 0.279 4.602 4.320 0.005 0.000 0.200 396 K C 1.412 177.946 176.600 -0.111 0.000 1.201 396 K CA -0.352 55.840 56.287 -0.158 0.000 0.916 396 K CB 0.392 32.818 32.500 -0.123 0.000 1.187 396 K HN 0.260 nan 8.250 nan 0.000 0.498 397 R N 1.485 121.931 120.500 -0.091 0.000 2.756 397 R HA 0.121 4.464 4.340 0.005 0.000 0.264 397 R C -0.093 176.210 176.300 0.006 0.000 1.026 397 R CA 0.378 56.479 56.100 0.001 0.000 1.121 397 R CB 0.380 30.765 30.300 0.142 0.000 0.999 397 R HN -0.036 nan 8.270 nan 0.000 0.449 398 R N 1.193 121.731 120.500 0.063 0.000 2.795 398 R HA 0.460 4.804 4.340 0.005 0.000 0.275 398 R C -1.338 175.064 176.300 0.170 0.000 0.981 398 R CA -1.236 54.897 56.100 0.056 0.000 0.917 398 R CB 1.599 31.907 30.300 0.014 0.000 1.202 398 R HN 0.300 nan 8.270 nan 0.000 0.469 399 L N 2.815 124.120 121.223 0.137 0.000 2.404 399 L HA 0.517 4.860 4.340 0.005 0.000 0.272 399 L C -1.466 175.526 176.870 0.203 0.000 0.980 399 L CA -0.293 54.675 54.840 0.213 0.000 0.836 399 L CB 1.320 43.496 42.059 0.197 0.000 1.238 399 L HN 0.459 nan 8.230 nan 0.000 0.408 400 L N 4.605 125.909 121.223 0.134 0.000 2.342 400 L HA 1.016 5.359 4.340 0.005 0.000 0.271 400 L C 0.367 177.100 176.870 -0.229 0.000 1.008 400 L CA -0.545 54.294 54.840 -0.001 0.000 0.818 400 L CB 1.751 43.788 42.059 -0.038 0.000 1.296 400 L HN 0.761 nan 8.230 nan 0.000 0.427 401 G N -0.121 108.251 108.800 -0.715 0.000 2.706 401 G HA2 0.314 4.277 3.960 0.005 0.000 0.307 401 G HA3 0.314 4.277 3.960 0.005 0.000 0.307 401 G C -1.416 172.953 174.900 -0.885 0.000 1.307 401 G CA -0.269 44.165 45.100 -1.110 0.000 0.790 401 G HN 0.353 nan 8.290 nan 0.000 0.503 402 S N 0.065 115.351 115.700 -0.691 0.000 2.514 402 S HA 0.422 4.895 4.470 0.005 0.000 0.179 402 S C 0.335 174.839 174.600 -0.160 0.000 1.409 402 S CA -0.667 57.375 58.200 -0.263 0.000 1.138 402 S CB -0.668 62.505 63.200 -0.045 0.000 1.217 402 S HN 0.368 nan 8.310 nan 0.000 0.493 403 F N 1.328 121.290 119.950 0.019 0.000 2.367 403 F HA 0.199 4.730 4.527 0.005 0.000 0.298 403 F C 2.117 177.918 175.800 0.002 0.000 1.094 403 F CA 0.252 58.250 58.000 -0.002 0.000 1.409 403 F CB -0.286 38.721 39.000 0.010 0.000 1.064 403 F HN 0.412 nan 8.300 nan 0.000 0.528 404 N N -1.286 117.518 118.700 0.174 0.000 2.428 404 N HA -0.093 4.650 4.740 0.005 0.000 0.181 404 N C 1.766 177.356 175.510 0.133 0.000 1.028 404 N CA 0.905 54.022 53.050 0.111 0.000 0.877 404 N CB -0.536 37.989 38.487 0.063 0.000 1.064 404 N HN 0.229 nan 8.380 nan 0.000 0.434 405 H N 0.045 119.143 119.070 0.048 0.000 2.482 405 H HA 0.178 4.738 4.556 0.005 0.000 0.286 405 H C 0.615 175.963 175.328 0.034 0.000 1.017 405 H CA 1.246 57.330 56.048 0.059 0.000 1.322 405 H CB -0.302 29.515 29.762 0.093 0.000 1.426 405 H HN 0.293 nan 8.280 nan 0.000 0.546 406 G N 0.575 109.356 108.800 -0.031 0.000 2.225 406 G HA2 -0.271 3.692 3.960 0.005 0.000 0.264 406 G HA3 -0.271 3.692 3.960 0.005 0.000 0.264 406 G C 0.046 174.849 174.900 -0.160 0.000 1.060 406 G CA 0.653 45.696 45.100 -0.096 0.000 0.833 406 G HN 0.662 nan 8.290 nan 0.000 0.498 407 S N -0.315 115.325 115.700 -0.099 0.000 2.499 407 S HA 0.681 5.154 4.470 0.005 0.000 0.279 407 S C 1.217 175.780 174.600 -0.061 0.000 1.219 407 S CA -0.531 57.640 58.200 -0.048 0.000 1.062 407 S CB 0.363 63.689 63.200 0.209 0.000 0.978 407 S HN 0.392 nan 8.310 nan 0.000 0.489 408 M N 3.764 123.320 119.600 -0.074 0.000 2.243 408 M HA 0.166 4.649 4.480 0.005 0.000 0.309 408 M C 1.292 177.510 176.300 -0.136 0.000 1.050 408 M CA 1.232 56.475 55.300 -0.094 0.000 1.139 408 M CB 0.020 32.584 32.600 -0.060 0.000 1.457 408 M HN 1.097 nan 8.290 nan 0.000 0.440 409 A N 0.704 123.417 122.820 -0.178 0.000 3.080 409 A HA -0.178 4.145 4.320 0.005 0.000 0.254 409 A C 1.056 178.370 177.584 -0.451 0.000 1.277 409 A CA 1.143 53.041 52.037 -0.231 0.000 1.065 409 A CB -2.565 16.329 19.000 -0.177 0.000 1.160 409 A HN 1.023 nan 8.150 nan 0.000 0.886 410 N N 0.099 118.466 118.700 -0.556 0.000 2.376 410 N HA 0.135 4.878 4.740 0.005 0.000 0.177 410 N C 1.700 176.874 175.510 -0.560 0.000 1.024 410 N CA 1.411 53.899 53.050 -0.936 0.000 0.893 410 N CB -0.628 37.448 38.487 -0.685 0.000 0.980 410 N HN 1.106 nan 8.380 nan 0.000 0.439 411 A N 2.254 124.885 122.820 -0.315 0.000 1.858 411 A HA -0.099 4.224 4.320 0.005 0.000 0.216 411 A C 2.394 179.905 177.584 -0.122 0.000 1.190 411 A CA 1.672 53.603 52.037 -0.178 0.000 0.617 411 A CB -0.694 18.255 19.000 -0.085 0.000 0.827 411 A HN 0.424 nan 8.150 nan 0.000 0.443 412 M N -0.243 119.309 119.600 -0.080 0.000 2.132 412 M HA -0.034 4.449 4.480 0.005 0.000 0.263 412 M C -1.061 175.203 176.300 -0.059 0.000 1.065 412 M CA 1.887 57.189 55.300 0.003 0.000 1.122 412 M CB -0.842 31.829 32.600 0.118 0.000 1.365 412 M HN 0.135 nan 8.290 nan 0.000 0.411 413 P HA -0.136 nan 4.420 nan 0.000 0.216 413 P C 1.083 178.285 177.300 -0.164 0.000 1.153 413 P CA 1.469 64.480 63.100 -0.150 0.000 0.848 413 P CB -0.141 31.433 31.700 -0.210 0.000 0.787 414 Q N -0.833 118.849 119.800 -0.198 0.000 2.124 414 Q HA -0.110 4.233 4.340 0.005 0.000 0.202 414 Q C 2.208 178.139 176.000 -0.114 0.000 0.977 414 Q CA 1.507 57.219 55.803 -0.152 0.000 0.850 414 Q CB -0.677 27.973 28.738 -0.147 0.000 0.901 414 Q HN 0.168 nan 8.270 nan 0.000 0.429 415 A N 0.689 123.463 122.820 -0.078 0.000 1.933 415 A HA -0.187 4.136 4.320 0.005 0.000 0.218 415 A C 1.994 179.567 177.584 -0.018 0.000 1.175 415 A CA 1.040 53.057 52.037 -0.033 0.000 0.628 415 A CB -0.538 18.466 19.000 0.007 0.000 0.814 415 A HN 0.282 nan 8.150 nan 0.000 0.444 416 L N -0.054 121.157 121.223 -0.021 0.000 2.012 416 L HA -0.100 4.243 4.340 0.005 0.000 0.210 416 L C 2.586 179.471 176.870 0.025 0.000 1.073 416 L CA 2.176 57.033 54.840 0.027 0.000 0.748 416 L CB -1.169 40.902 42.059 0.021 0.000 0.891 416 L HN 0.369 nan 8.230 nan 0.000 0.431 417 G N -1.819 106.865 108.800 -0.193 0.000 2.402 417 G HA2 -0.178 3.786 3.960 0.005 0.000 0.216 417 G HA3 -0.178 3.786 3.960 0.005 0.000 0.216 417 G C 1.632 176.524 174.900 -0.013 0.000 1.162 417 G CA 0.766 45.709 45.100 -0.261 0.000 0.777 417 G HN 0.570 nan 8.290 nan 0.000 0.539 418 A N 0.362 123.159 122.820 -0.038 0.000 1.877 418 A HA -0.117 4.207 4.320 0.005 0.000 0.216 418 A C 2.320 179.914 177.584 0.017 0.000 1.186 418 A CA 2.291 54.320 52.037 -0.014 0.000 0.620 418 A CB -0.537 18.440 19.000 -0.038 0.000 0.822 418 A HN 0.397 nan 8.150 nan 0.000 0.443 419 Q N -0.259 119.556 119.800 0.026 0.000 2.084 419 Q HA -0.036 4.307 4.340 0.005 0.000 0.202 419 Q C 2.013 178.051 176.000 0.062 0.000 0.978 419 Q CA 2.131 57.952 55.803 0.031 0.000 0.844 419 Q CB -0.574 28.183 28.738 0.033 0.000 0.898 419 Q HN 0.573 nan 8.270 nan 0.000 0.426 420 A N -1.077 121.824 122.820 0.135 0.000 1.969 420 A HA -0.121 4.202 4.320 0.005 0.000 0.218 420 A C 2.190 179.837 177.584 0.106 0.000 1.169 420 A CA 1.766 53.888 52.037 0.143 0.000 0.635 420 A CB -0.691 18.476 19.000 0.278 0.000 0.810 420 A HN 0.470 nan 8.150 nan 0.000 0.445 421 T N 0.050 114.674 114.554 0.117 0.000 2.896 421 T HA -0.002 4.351 4.350 0.005 0.000 0.263 421 T C 0.495 175.215 174.700 0.032 0.000 1.050 421 T CA 0.981 63.127 62.100 0.078 0.000 1.140 421 T CB -0.019 68.893 68.868 0.073 0.000 0.877 421 T HN 0.410 nan 8.240 nan 0.000 0.457 422 E N 1.382 121.593 120.200 0.019 0.000 2.969 422 E HA 0.179 4.533 4.350 0.005 0.000 0.213 422 E C -2.012 174.582 176.600 -0.010 0.000 1.107 422 E CA -1.814 54.583 56.400 -0.004 0.000 1.007 422 E CB 1.337 31.024 29.700 -0.021 0.000 1.326 422 E HN 0.288 nan 8.360 nan 0.000 0.432 423 P HA -0.132 nan 4.420 nan 0.000 0.221 423 P C 0.749 178.038 177.300 -0.018 0.000 1.145 423 P CA 1.047 64.143 63.100 -0.007 0.000 0.795 423 P CB 0.564 32.260 31.700 -0.006 0.000 0.775 424 E N -0.779 119.407 120.200 -0.023 0.000 2.478 424 E HA 0.030 4.383 4.350 0.005 0.000 0.194 424 E C 0.899 177.472 176.600 -0.045 0.000 1.045 424 E CA 0.090 56.472 56.400 -0.029 0.000 0.868 424 E CB 0.022 29.706 29.700 -0.026 0.000 0.885 424 E HN 0.213 nan 8.360 nan 0.000 0.505 425 R N 1.248 121.715 120.500 -0.054 0.000 2.486 425 R HA 0.130 4.474 4.340 0.005 0.000 0.286 425 R C -0.078 176.155 176.300 -0.111 0.000 0.999 425 R CA -0.347 55.704 56.100 -0.083 0.000 0.993 425 R CB 0.887 31.139 30.300 -0.080 0.000 1.084 425 R HN -0.117 nan 8.270 nan 0.000 0.487 426 Q N 2.515 122.218 119.800 -0.161 0.000 2.304 426 Q HA 0.301 4.645 4.340 0.005 0.000 0.260 426 Q C -1.249 174.591 176.000 -0.266 0.000 0.965 426 Q CA -0.333 55.339 55.803 -0.218 0.000 0.898 426 Q CB 0.941 29.494 28.738 -0.308 0.000 1.196 426 Q HN 0.390 nan 8.270 nan 0.000 0.402 427 V N 4.835 124.622 119.914 -0.212 0.000 2.487 427 V HA 0.386 4.509 4.120 0.005 0.000 0.298 427 V C -0.696 175.302 176.094 -0.160 0.000 1.028 427 V CA -0.766 61.414 62.300 -0.199 0.000 0.860 427 V CB 1.919 33.684 31.823 -0.097 0.000 0.991 427 V HN 0.593 nan 8.190 nan 0.000 0.427 428 V N 3.991 123.790 119.914 -0.192 0.000 2.378 428 V HA 0.716 4.839 4.120 0.005 0.000 0.288 428 V C 0.361 176.523 176.094 0.114 0.000 1.016 428 V CA -0.591 61.703 62.300 -0.009 0.000 0.840 428 V CB 1.706 33.541 31.823 0.020 0.000 0.994 428 V HN 0.962 nan 8.190 nan 0.000 0.431 429 A N 6.618 129.516 122.820 0.129 0.000 2.252 429 A HA 0.747 5.071 4.320 0.005 0.000 0.309 429 A C -0.067 177.621 177.584 0.174 0.000 1.285 429 A CA -0.447 51.665 52.037 0.125 0.000 0.900 429 A CB 0.202 19.256 19.000 0.091 0.000 1.157 429 A HN 0.851 nan 8.150 nan 0.000 0.536 430 M N 3.096 122.813 119.600 0.195 0.000 2.261 430 M HA 0.204 4.687 4.480 0.005 0.000 0.349 430 M C -0.897 175.474 176.300 0.118 0.000 1.305 430 M CA 0.050 55.498 55.300 0.246 0.000 1.240 430 M CB 0.040 32.769 32.600 0.215 0.000 1.394 430 M HN 0.624 nan 8.290 nan 0.000 0.438 431 C N 1.921 121.314 119.300 0.155 0.000 2.366 431 C HA 0.814 5.277 4.460 0.005 0.000 0.345 431 C C 1.153 176.190 174.990 0.078 0.000 1.209 431 C CA -0.905 58.149 59.018 0.061 0.000 2.050 431 C CB 1.129 28.883 27.740 0.023 0.000 2.359 431 C HN 0.955 nan 8.230 nan 0.000 0.527 432 G N 1.265 110.075 108.800 0.017 0.000 2.504 432 G HA2 0.337 4.300 3.960 0.005 0.000 0.288 432 G HA3 0.337 4.300 3.960 0.005 0.000 0.288 432 G C 0.658 175.553 174.900 -0.009 0.000 1.182 432 G CA -0.081 45.042 45.100 0.038 0.000 0.894 432 G HN 0.838 nan 8.290 nan 0.000 0.521 433 D N 0.209 120.616 120.400 0.010 0.000 2.144 433 D HA -0.085 4.559 4.640 0.005 0.000 0.200 433 D C 2.165 178.517 176.300 0.086 0.000 0.978 433 D CA 1.221 55.202 54.000 -0.032 0.000 0.833 433 D CB -0.832 40.090 40.800 0.203 0.000 0.961 433 D HN 0.473 nan 8.370 nan 0.000 0.470 434 G N 0.815 109.669 108.800 0.091 0.000 2.421 434 G HA2 -0.151 3.812 3.960 0.005 0.000 0.216 434 G HA3 -0.151 3.812 3.960 0.005 0.000 0.216 434 G C 1.763 176.682 174.900 0.031 0.000 1.171 434 G CA 1.099 46.245 45.100 0.077 0.000 0.775 434 G HN 0.473 nan 8.290 nan 0.000 0.543 435 G N 0.336 109.139 108.800 0.004 0.000 2.421 435 G HA2 -0.192 3.771 3.960 0.005 0.000 0.216 435 G HA3 -0.192 3.771 3.960 0.005 0.000 0.216 435 G C 1.650 176.526 174.900 -0.039 0.000 1.171 435 G CA 0.942 46.019 45.100 -0.038 0.000 0.775 435 G HN 0.335 nan 8.290 nan 0.000 0.543 436 F N 2.817 122.659 119.950 -0.180 0.000 2.102 436 F HA -0.151 4.379 4.527 0.004 0.000 0.298 436 F C 2.999 178.716 175.800 -0.139 0.000 1.105 436 F CA 2.057 59.923 58.000 -0.223 0.000 1.239 436 F CB -0.261 38.477 39.000 -0.437 0.000 0.991 436 F HN 0.257 nan 8.300 nan 0.000 0.474 437 S N -0.183 115.492 115.700 -0.042 0.000 2.461 437 S HA -0.203 4.270 4.470 0.005 0.000 0.228 437 S C 2.119 176.673 174.600 -0.076 0.000 1.005 437 S CA 0.845 59.033 58.200 -0.020 0.000 0.942 437 S CB -0.850 62.490 63.200 0.234 0.000 0.776 437 S HN 0.626 nan 8.310 nan 0.000 0.514 438 M N 0.622 120.177 119.600 -0.076 0.000 2.213 438 M HA 0.168 4.652 4.480 0.005 0.000 0.263 438 M C 0.565 176.789 176.300 -0.127 0.000 1.062 438 M CA 1.516 56.770 55.300 -0.076 0.000 1.105 438 M CB -0.043 32.518 32.600 -0.066 0.000 1.385 438 M HN 0.313 nan 8.290 nan 0.000 0.417 439 L N -0.151 120.960 121.223 -0.187 0.000 3.209 439 L HA 0.213 4.556 4.340 0.005 0.000 0.279 439 L C 1.222 177.951 176.870 -0.235 0.000 1.301 439 L CA -0.348 54.374 54.840 -0.196 0.000 1.004 439 L CB 0.201 42.144 42.059 -0.194 0.000 1.402 439 L HN 0.352 nan 8.230 nan 0.000 0.577 440 M N -0.047 119.381 119.600 -0.286 0.000 2.346 440 M HA -0.123 4.360 4.480 0.005 0.000 0.263 440 M C 1.993 178.202 176.300 -0.151 0.000 1.064 440 M CA 1.993 57.041 55.300 -0.419 0.000 1.083 440 M CB 0.006 32.424 32.600 -0.303 0.000 1.399 440 M HN 0.497 nan 8.290 nan 0.000 0.435 441 G N -0.449 108.323 108.800 -0.046 0.000 2.432 441 G HA2 -0.204 3.759 3.960 0.005 0.000 0.219 441 G HA3 -0.204 3.759 3.960 0.005 0.000 0.219 441 G C 1.091 176.032 174.900 0.069 0.000 1.135 441 G CA 0.912 46.037 45.100 0.042 0.000 0.767 441 G HN 0.473 nan 8.290 nan 0.000 0.550 442 D N -0.425 120.001 120.400 0.043 0.000 2.363 442 D HA -0.010 4.633 4.640 0.005 0.000 0.226 442 D C 1.638 178.008 176.300 0.117 0.000 1.020 442 D CA -0.187 53.855 54.000 0.072 0.000 0.892 442 D CB 0.022 40.858 40.800 0.059 0.000 0.900 442 D HN 0.244 nan 8.370 nan 0.000 0.531 443 F N 1.673 121.593 119.950 -0.049 0.000 2.154 443 F HA -0.173 4.357 4.527 0.006 0.000 0.301 443 F C 1.981 177.825 175.800 0.074 0.000 1.087 443 F CA 1.038 59.064 58.000 0.044 0.000 1.274 443 F CB -0.371 38.673 39.000 0.074 0.000 1.009 443 F HN -0.079 nan 8.300 nan 0.000 0.485 444 L N -0.967 120.264 121.223 0.013 0.000 2.265 444 L HA -0.206 4.137 4.340 0.005 0.000 0.215 444 L C 2.388 179.221 176.870 -0.061 0.000 1.117 444 L CA 1.116 55.917 54.840 -0.064 0.000 0.782 444 L CB -0.841 41.233 42.059 0.026 0.000 0.914 444 L HN 0.054 nan 8.230 nan 0.000 0.441 445 S N -0.625 115.069 115.700 -0.009 0.000 2.406 445 S HA -0.103 4.371 4.470 0.005 0.000 0.228 445 S C 2.065 176.658 174.600 -0.012 0.000 1.020 445 S CA 0.732 58.943 58.200 0.018 0.000 0.965 445 S CB -0.013 63.233 63.200 0.076 0.000 0.798 445 S HN 0.167 nan 8.310 nan 0.000 0.488 446 V N 1.478 121.356 119.914 -0.061 0.000 2.332 446 V HA -0.158 3.965 4.120 0.005 0.000 0.248 446 V C 2.255 178.283 176.094 -0.109 0.000 1.055 446 V CA 1.521 63.774 62.300 -0.078 0.000 1.038 446 V CB -0.704 31.042 31.823 -0.130 0.000 0.651 446 V HN 0.341 nan 8.190 nan 0.000 0.450 447 V N -0.571 119.239 119.914 -0.174 0.000 2.255 447 V HA -0.306 3.817 4.120 0.005 0.000 0.243 447 V C 2.381 178.439 176.094 -0.060 0.000 1.038 447 V CA 2.311 64.538 62.300 -0.122 0.000 1.008 447 V CB -0.691 31.048 31.823 -0.140 0.000 0.645 447 V HN 0.572 nan 8.190 nan 0.000 0.449 448 Q N -0.624 119.149 119.800 -0.045 0.000 2.135 448 Q HA -0.221 4.122 4.340 0.005 0.000 0.204 448 Q C 2.065 178.058 176.000 -0.013 0.000 0.981 448 Q CA 1.993 57.786 55.803 -0.017 0.000 0.856 448 Q CB -0.093 28.646 28.738 0.001 0.000 0.902 448 Q HN 0.579 nan 8.270 nan 0.000 0.425 449 M N -0.133 119.460 119.600 -0.011 0.000 2.502 449 M HA 0.062 4.545 4.480 0.005 0.000 0.243 449 M C -0.401 175.892 176.300 -0.011 0.000 1.130 449 M CA 0.356 55.649 55.300 -0.011 0.000 1.055 449 M CB 0.644 33.247 32.600 0.006 0.000 1.457 449 M HN -0.022 nan 8.290 nan 0.000 0.488 450 K N 1.316 121.707 120.400 -0.016 0.000 3.150 450 K HA -0.162 4.161 4.320 0.005 0.000 0.267 450 K C -1.077 175.521 176.600 -0.004 0.000 1.028 450 K CA 0.514 56.792 56.287 -0.014 0.000 0.753 450 K CB -2.506 29.986 32.500 -0.013 0.000 1.288 450 K HN 0.413 nan 8.250 nan 0.000 0.473 451 L N 1.744 122.970 121.223 0.004 0.000 2.265 451 L HA 0.244 4.587 4.340 0.005 0.000 0.289 451 L C -1.321 175.560 176.870 0.018 0.000 1.033 451 L CA -2.008 52.844 54.840 0.019 0.000 0.814 451 L CB 0.899 42.986 42.059 0.046 0.000 1.203 451 L HN -0.087 nan 8.230 nan 0.000 0.423 452 P HA 0.032 nan 4.420 nan 0.000 0.249 452 P C 0.104 177.424 177.300 0.034 0.000 1.686 452 P CA -0.052 63.061 63.100 0.022 0.000 0.873 452 P CB -0.171 31.536 31.700 0.013 0.000 1.828 453 V N 1.915 121.857 119.914 0.047 0.000 2.763 453 V HA -0.034 4.089 4.120 0.005 0.000 0.306 453 V C 1.119 177.271 176.094 0.096 0.000 1.059 453 V CA 0.445 62.781 62.300 0.061 0.000 1.138 453 V CB 0.054 31.927 31.823 0.084 0.000 0.940 453 V HN 0.184 nan 8.190 nan 0.000 0.489 454 K N 5.703 126.164 120.400 0.101 0.000 2.292 454 K HA 0.514 4.837 4.320 0.005 0.000 0.270 454 K C -0.675 176.023 176.600 0.163 0.000 1.062 454 K CA -0.165 56.225 56.287 0.171 0.000 0.916 454 K CB 1.209 33.886 32.500 0.294 0.000 1.166 454 K HN 0.488 nan 8.250 nan 0.000 0.458 455 I N 2.776 123.427 120.570 0.134 0.000 2.315 455 I HA 0.161 4.334 4.170 0.005 0.000 0.291 455 I C -0.231 175.895 176.117 0.015 0.000 1.006 455 I CA -0.968 60.378 61.300 0.077 0.000 1.265 455 I CB 1.395 39.420 38.000 0.043 0.000 1.387 455 I HN 0.067 nan 8.210 nan 0.000 0.475 456 V N 7.628 127.572 119.914 0.050 0.000 2.350 456 V HA 0.279 4.403 4.120 0.005 0.000 0.285 456 V C 0.012 176.105 176.094 -0.001 0.000 1.014 456 V CA -0.711 61.590 62.300 0.002 0.000 0.831 456 V CB 1.657 33.525 31.823 0.075 0.000 1.000 456 V HN 0.363 nan 8.190 nan 0.000 0.433 457 V N 5.622 125.444 119.914 -0.153 0.000 2.406 457 V HA 0.349 4.472 4.120 0.005 0.000 0.272 457 V C -0.116 175.951 176.094 -0.044 0.000 1.043 457 V CA -0.328 61.883 62.300 -0.149 0.000 0.915 457 V CB 0.947 32.505 31.823 -0.442 0.000 0.988 457 V HN 0.674 nan 8.190 nan 0.000 0.466 458 F N 4.099 124.025 119.950 -0.041 0.000 2.600 458 F HA 0.230 4.760 4.527 0.005 0.000 0.345 458 F C 1.070 176.895 175.800 0.043 0.000 1.271 458 F CA -0.320 57.703 58.000 0.038 0.000 1.138 458 F CB -0.236 38.841 39.000 0.129 0.000 1.449 458 F HN 0.444 nan 8.300 nan 0.000 0.645 459 N N 3.247 122.016 118.700 0.116 0.000 2.663 459 N HA -0.020 4.723 4.740 0.005 0.000 0.250 459 N C 0.380 175.976 175.510 0.143 0.000 1.129 459 N CA -0.066 53.074 53.050 0.148 0.000 0.995 459 N CB -0.104 38.479 38.487 0.159 0.000 1.324 459 N HN 0.419 nan 8.380 nan 0.000 0.512 460 N N 0.711 119.513 118.700 0.171 0.000 2.235 460 N HA 0.026 4.769 4.740 0.005 0.000 0.209 460 N C 0.088 175.671 175.510 0.122 0.000 1.122 460 N CA -0.279 52.858 53.050 0.146 0.000 0.845 460 N CB 0.242 38.837 38.487 0.181 0.000 1.004 460 N HN 0.176 nan 8.380 nan 0.000 0.499 461 S N -1.582 114.201 115.700 0.138 0.000 3.521 461 S HA -0.168 4.306 4.470 0.005 0.000 0.328 461 S C -0.428 174.233 174.600 0.103 0.000 1.165 461 S CA 0.850 59.117 58.200 0.112 0.000 0.941 461 S CB -1.420 61.815 63.200 0.059 0.000 0.951 461 S HN 0.522 nan 8.310 nan 0.000 0.539 462 V N 0.396 120.381 119.914 0.119 0.000 3.242 462 V HA 0.472 4.595 4.120 0.005 0.000 0.298 462 V C -0.865 175.293 176.094 0.107 0.000 1.352 462 V CA -1.004 61.357 62.300 0.101 0.000 1.052 462 V CB 2.066 33.942 31.823 0.088 0.000 1.101 462 V HN 0.218 nan 8.190 nan 0.000 0.446 463 L N 4.340 125.617 121.223 0.090 0.000 2.423 463 L HA 0.342 4.685 4.340 0.005 0.000 0.249 463 L C 1.668 178.594 176.870 0.092 0.000 1.276 463 L CA 0.595 55.487 54.840 0.087 0.000 1.199 463 L CB 0.279 42.380 42.059 0.070 0.000 1.407 463 L HN 0.914 nan 8.230 nan 0.000 0.410 464 G N 1.205 110.073 108.800 0.113 0.000 2.421 464 G HA2 -0.175 3.788 3.960 0.005 0.000 0.217 464 G HA3 -0.175 3.788 3.960 0.005 0.000 0.217 464 G C 0.520 175.482 174.900 0.102 0.000 1.143 464 G CA 0.061 45.228 45.100 0.112 0.000 0.784 464 G HN 0.344 nan 8.290 nan 0.000 0.541 479 G N 2.008 110.822 108.800 0.023 0.000 3.194 479 G HA2 -0.044 3.919 3.960 0.005 0.000 0.208 479 G HA3 -0.044 3.919 3.960 0.005 0.000 0.208 479 G C 0.890 175.810 174.900 0.033 0.000 1.240 479 G CA 0.695 45.811 45.100 0.028 0.000 1.044 479 G HN 0.427 nan 8.290 nan 0.000 0.495 480 T N 0.059 114.634 114.554 0.035 0.000 3.000 480 T HA 0.091 4.444 4.350 0.005 0.000 0.248 480 T C 0.904 175.635 174.700 0.052 0.000 1.034 480 T CA -0.173 61.952 62.100 0.041 0.000 1.060 480 T CB 0.344 69.232 68.868 0.033 0.000 0.983 480 T HN 0.538 nan 8.240 nan 0.000 0.482 481 E N 1.865 122.094 120.200 0.049 0.000 2.392 481 E HA 0.382 4.735 4.350 0.005 0.000 0.264 481 E C -0.863 175.780 176.600 0.072 0.000 1.024 481 E CA 0.089 56.522 56.400 0.055 0.000 0.903 481 E CB 0.888 30.615 29.700 0.044 0.000 0.963 481 E HN 0.320 nan 8.360 nan 0.000 0.432 482 L N 1.837 123.109 121.223 0.082 0.000 2.346 482 L HA 0.298 4.641 4.340 0.005 0.000 0.274 482 L C 0.017 176.950 176.870 0.105 0.000 1.007 482 L CA -1.179 53.727 54.840 0.110 0.000 0.818 482 L CB 1.431 43.572 42.059 0.137 0.000 1.284 482 L HN 0.601 nan 8.230 nan 0.000 0.424 483 H N 1.509 120.598 119.070 0.032 0.000 3.001 483 H HA -0.024 4.533 4.556 0.003 0.000 0.334 483 H C -0.508 174.815 175.328 -0.007 0.000 1.034 483 H CA 0.108 56.161 56.048 0.008 0.000 1.420 483 H CB 0.482 30.242 29.762 -0.004 0.000 1.405 483 H HN 0.411 nan 8.280 nan 0.000 0.593 484 D N 3.804 123.957 120.400 -0.411 0.000 2.554 484 D HA -0.010 4.633 4.640 0.005 0.000 0.251 484 D C -0.431 175.773 176.300 -0.160 0.000 1.213 484 D CA 0.814 54.663 54.000 -0.253 0.000 0.900 484 D CB 0.132 40.752 40.800 -0.299 0.000 1.135 484 D HN 0.471 nan 8.370 nan 0.000 0.522 485 T N 2.917 117.375 114.554 -0.159 0.000 2.841 485 T HA 0.232 4.586 4.350 0.005 0.000 0.283 485 T C 0.186 174.632 174.700 -0.423 0.000 1.000 485 T CA -0.893 61.001 62.100 -0.342 0.000 0.977 485 T CB 1.277 69.762 68.868 -0.637 0.000 0.979 485 T HN 0.127 nan 8.240 nan 0.000 0.446 486 N N 2.490 120.974 118.700 -0.360 0.000 2.589 486 N HA 0.211 4.954 4.740 0.005 0.000 0.232 486 N C 0.101 175.445 175.510 -0.277 0.000 1.015 486 N CA -0.573 52.333 53.050 -0.240 0.000 0.931 486 N CB 0.081 38.499 38.487 -0.115 0.000 1.150 486 N HN 0.431 nan 8.380 nan 0.000 0.512 487 F N 1.728 121.645 119.950 -0.055 0.000 2.325 487 F HA 0.058 4.589 4.527 0.007 0.000 0.299 487 F C 2.288 178.019 175.800 -0.117 0.000 1.090 487 F CA 0.673 58.609 58.000 -0.107 0.000 1.392 487 F CB -0.262 38.588 39.000 -0.250 0.000 1.053 487 F HN 0.567 nan 8.300 nan 0.000 0.521 488 A N 0.173 123.028 122.820 0.058 0.000 1.902 488 A HA -0.183 4.141 4.320 0.005 0.000 0.217 488 A C 2.404 180.014 177.584 0.043 0.000 1.181 488 A CA 1.387 53.442 52.037 0.031 0.000 0.623 488 A CB -0.632 18.371 19.000 0.005 0.000 0.818 488 A HN 0.240 nan 8.150 nan 0.000 0.443 489 R N -0.665 119.847 120.500 0.019 0.000 2.081 489 R HA -0.074 4.269 4.340 0.005 0.000 0.235 489 R C 1.993 178.329 176.300 0.060 0.000 1.131 489 R CA 1.599 57.713 56.100 0.024 0.000 0.960 489 R CB -0.407 29.890 30.300 -0.006 0.000 0.856 489 R HN 0.618 nan 8.270 nan 0.000 0.436 490 I N 0.191 120.802 120.570 0.069 0.000 2.252 490 I HA -0.246 3.927 4.170 0.005 0.000 0.245 490 I C 2.553 178.806 176.117 0.228 0.000 1.102 490 I CA 1.145 62.523 61.300 0.130 0.000 1.385 490 I CB -0.343 37.746 38.000 0.148 0.000 1.064 490 I HN 0.181 nan 8.210 nan 0.000 0.414 491 A N 0.496 123.456 122.820 0.233 0.000 1.883 491 A HA -0.232 4.091 4.320 0.005 0.000 0.217 491 A C 2.243 179.997 177.584 0.284 0.000 1.186 491 A CA 1.668 53.952 52.037 0.413 0.000 0.624 491 A CB -0.543 18.647 19.000 0.316 0.000 0.822 491 A HN 0.362 nan 8.150 nan 0.000 0.444 492 E N -0.211 120.088 120.200 0.165 0.000 2.118 492 E HA -0.185 4.169 4.350 0.005 0.000 0.195 492 E C 2.273 178.938 176.600 0.107 0.000 0.992 492 E CA 1.278 57.744 56.400 0.111 0.000 0.804 492 E CB -0.502 29.240 29.700 0.070 0.000 0.741 492 E HN 0.607 nan 8.360 nan 0.000 0.458 493 A N 0.387 123.278 122.820 0.118 0.000 2.067 493 A HA -0.130 4.193 4.320 0.005 0.000 0.219 493 A C 2.319 179.971 177.584 0.113 0.000 1.158 493 A CA 0.908 53.005 52.037 0.100 0.000 0.661 493 A CB -0.425 18.632 19.000 0.094 0.000 0.801 493 A HN 0.304 nan 8.150 nan 0.000 0.452 494 C N -1.308 118.091 119.300 0.165 0.000 2.626 494 C HA 0.442 4.905 4.460 0.005 0.000 0.266 494 C C 1.970 176.997 174.990 0.063 0.000 1.317 494 C CA 0.239 59.340 59.018 0.138 0.000 1.716 494 C CB -1.075 26.804 27.740 0.232 0.000 1.819 494 C HN 1.026 nan 8.230 nan 0.000 0.578 495 G N 0.923 109.766 108.800 0.071 0.000 2.141 495 G HA2 -0.236 3.727 3.960 0.005 0.000 0.242 495 G HA3 -0.236 3.727 3.960 0.005 0.000 0.242 495 G C -0.123 174.794 174.900 0.028 0.000 0.982 495 G CA -0.074 45.048 45.100 0.037 0.000 0.662 495 G HN 0.533 nan 8.290 nan 0.000 0.527 496 I N 1.474 122.082 120.570 0.063 0.000 2.460 496 I HA 0.341 4.514 4.170 0.005 0.000 0.298 496 I C 0.914 177.100 176.117 0.115 0.000 0.989 496 I CA -0.815 60.531 61.300 0.076 0.000 1.173 496 I CB 1.638 39.696 38.000 0.096 0.000 1.338 496 I HN 0.013 nan 8.210 nan 0.000 0.456 497 T N 4.331 118.935 114.554 0.082 0.000 2.871 497 T HA 0.235 4.588 4.350 0.005 0.000 0.296 497 T C 0.302 175.051 174.700 0.082 0.000 0.998 497 T CA -0.214 61.926 62.100 0.066 0.000 1.162 497 T CB 0.215 69.107 68.868 0.040 0.000 0.947 497 T HN 0.815 nan 8.240 nan 0.000 0.536 498 G N 2.492 111.329 108.800 0.062 0.000 2.530 498 G HA2 0.656 4.619 3.960 0.005 0.000 0.316 498 G HA3 0.656 4.619 3.960 0.005 0.000 0.316 498 G C -0.792 174.111 174.900 0.006 0.000 1.298 498 G CA -0.754 44.373 45.100 0.045 0.000 0.948 498 G HN 0.746 nan 8.290 nan 0.000 0.486 499 I N 1.607 122.166 120.570 -0.020 0.000 2.418 499 I HA 0.376 4.549 4.170 0.005 0.000 0.287 499 I C -0.064 176.023 176.117 -0.051 0.000 1.008 499 I CA -1.005 60.269 61.300 -0.043 0.000 1.104 499 I CB 2.158 40.117 38.000 -0.069 0.000 1.264 499 I HN 0.334 nan 8.210 nan 0.000 0.438 500 R N 5.909 126.383 120.500 -0.043 0.000 2.229 500 R HA 0.580 4.923 4.340 0.005 0.000 0.328 500 R C -1.580 174.686 176.300 -0.057 0.000 1.009 500 R CA -0.286 55.788 56.100 -0.043 0.000 0.864 500 R CB 1.006 31.287 30.300 -0.032 0.000 1.085 500 R HN 0.448 nan 8.270 nan 0.000 0.453 501 V N 5.568 125.441 119.914 -0.068 0.000 2.444 501 V HA 0.335 4.459 4.120 0.005 0.000 0.294 501 V C 0.234 176.287 176.094 -0.069 0.000 1.022 501 V CA -0.420 61.834 62.300 -0.076 0.000 0.850 501 V CB 1.539 33.301 31.823 -0.102 0.000 0.992 501 V HN 0.962 nan 8.190 nan 0.000 0.426 502 E N 2.287 122.451 120.200 -0.060 0.000 2.474 502 E HA 0.222 4.576 4.350 0.005 0.000 0.215 502 E C -0.050 176.512 176.600 -0.063 0.000 0.867 502 E CA -0.069 56.297 56.400 -0.058 0.000 1.135 502 E CB 1.010 30.681 29.700 -0.050 0.000 1.147 502 E HN 0.553 nan 8.360 nan 0.000 0.534 503 K N 0.532 120.897 120.400 -0.059 0.000 2.182 503 K HA 0.467 4.790 4.320 0.005 0.000 0.262 503 K C 0.445 177.017 176.600 -0.047 0.000 0.957 503 K CA -0.190 56.060 56.287 -0.061 0.000 0.842 503 K CB 1.781 34.248 32.500 -0.055 0.000 1.099 503 K HN -0.073 nan 8.250 nan 0.000 0.438 504 A N 1.640 124.423 122.820 -0.062 0.000 1.978 504 A HA -0.196 4.128 4.320 0.005 0.000 0.220 504 A C 2.004 179.619 177.584 0.052 0.000 1.170 504 A CA 2.278 54.309 52.037 -0.010 0.000 0.636 504 A CB -0.673 18.223 19.000 -0.173 0.000 0.810 504 A HN 0.803 nan 8.150 nan 0.000 0.448 505 S N -0.225 115.468 115.700 -0.012 0.000 2.474 505 S HA -0.129 4.344 4.470 0.005 0.000 0.235 505 S C 1.347 175.951 174.600 0.007 0.000 0.997 505 S CA 1.272 59.474 58.200 0.003 0.000 0.949 505 S CB -0.361 62.824 63.200 -0.025 0.000 0.766 505 S HN 0.713 nan 8.310 nan 0.000 0.517 506 E N 0.633 120.826 120.200 -0.011 0.000 2.442 506 E HA 0.093 4.446 4.350 0.005 0.000 0.195 506 E C 1.730 178.297 176.600 -0.054 0.000 1.030 506 E CA 0.287 56.664 56.400 -0.038 0.000 0.869 506 E CB -0.068 29.601 29.700 -0.052 0.000 0.857 506 E HN 0.367 nan 8.360 nan 0.000 0.505 507 V N 1.994 121.897 119.914 -0.018 0.000 2.255 507 V HA -0.285 3.838 4.120 0.005 0.000 0.247 507 V C 1.683 177.706 176.094 -0.118 0.000 1.051 507 V CA 2.120 64.381 62.300 -0.066 0.000 1.018 507 V CB -0.367 31.436 31.823 -0.032 0.000 0.641 507 V HN 0.209 nan 8.190 nan 0.000 0.445 508 D N -0.039 120.332 120.400 -0.048 0.000 2.106 508 D HA -0.221 4.422 4.640 0.005 0.000 0.191 508 D C 2.160 178.238 176.300 -0.370 0.000 0.997 508 D CA 1.878 55.807 54.000 -0.117 0.000 0.834 508 D CB -0.334 40.517 40.800 0.084 0.000 0.956 508 D HN 0.746 nan 8.370 nan 0.000 0.448 509 E N 0.830 120.893 120.200 -0.230 0.000 2.150 509 E HA -0.067 4.286 4.350 0.005 0.000 0.193 509 E C 1.825 178.265 176.600 -0.267 0.000 0.985 509 E CA 1.491 57.746 56.400 -0.243 0.000 0.814 509 E CB -0.278 29.337 29.700 -0.142 0.000 0.752 509 E HN 0.163 nan 8.360 nan 0.000 0.466 510 A N 1.093 123.769 122.820 -0.240 0.000 1.898 510 A HA -0.044 4.279 4.320 0.005 0.000 0.216 510 A C 2.301 179.670 177.584 -0.358 0.000 1.181 510 A CA 1.374 53.268 52.037 -0.239 0.000 0.620 510 A CB -0.687 18.200 19.000 -0.188 0.000 0.819 510 A HN 0.337 nan 8.150 nan 0.000 0.442 511 L N -0.947 119.997 121.223 -0.465 0.000 2.056 511 L HA -0.232 4.111 4.340 0.005 0.000 0.207 511 L C 2.895 179.211 176.870 -0.925 0.000 1.078 511 L CA 1.490 55.869 54.840 -0.769 0.000 0.749 511 L CB -0.661 41.032 42.059 -0.611 0.000 0.901 511 L HN 0.474 nan 8.230 nan 0.000 0.433 512 Q N -0.297 119.081 119.800 -0.704 0.000 2.084 512 Q HA -0.253 4.090 4.340 0.005 0.000 0.202 512 Q C 2.313 178.147 176.000 -0.276 0.000 0.978 512 Q CA 1.595 57.107 55.803 -0.486 0.000 0.844 512 Q CB -0.159 28.277 28.738 -0.502 0.000 0.898 512 Q HN 0.359 nan 8.270 nan 0.000 0.426 513 R N 0.516 120.859 120.500 -0.263 0.000 2.073 513 R HA -0.154 4.189 4.340 0.005 0.000 0.234 513 R C 2.201 178.427 176.300 -0.122 0.000 1.134 513 R CA 1.376 57.383 56.100 -0.155 0.000 0.952 513 R CB -0.327 29.890 30.300 -0.138 0.000 0.850 513 R HN 0.237 nan 8.270 nan 0.000 0.433 514 A N 0.358 123.055 122.820 -0.205 0.000 1.908 514 A HA -0.158 4.165 4.320 0.005 0.000 0.218 514 A C 1.898 179.537 177.584 0.091 0.000 1.181 514 A CA 1.377 53.348 52.037 -0.110 0.000 0.627 514 A CB -0.680 18.193 19.000 -0.212 0.000 0.818 514 A HN 0.397 nan 8.150 nan 0.000 0.445 515 F N 0.654 120.581 119.950 -0.037 0.000 2.259 515 F HA -0.021 4.509 4.527 0.005 0.000 0.298 515 F C 2.661 178.446 175.800 -0.025 0.000 1.088 515 F CA 0.818 58.804 58.000 -0.024 0.000 1.358 515 F CB -1.051 37.942 39.000 -0.012 0.000 1.040 515 F HN 0.155 nan 8.300 nan 0.000 0.505 516 S N -0.116 115.667 115.700 0.138 0.000 2.414 516 S HA 0.058 4.531 4.470 0.005 0.000 0.227 516 S C 1.026 175.653 174.600 0.046 0.000 1.022 516 S CA 0.033 58.274 58.200 0.068 0.000 0.958 516 S CB -0.292 62.922 63.200 0.024 0.000 0.797 516 S HN 0.085 nan 8.310 nan 0.000 0.493 517 I N 3.055 123.650 120.570 0.041 0.000 2.752 517 I HA -0.073 4.100 4.170 0.005 0.000 0.289 517 I C 0.386 176.523 176.117 0.034 0.000 1.197 517 I CA 0.085 61.402 61.300 0.029 0.000 1.432 517 I CB 0.268 38.282 38.000 0.024 0.000 1.359 517 I HN 0.013 nan 8.210 nan 0.000 0.571 518 D N 6.045 126.457 120.400 0.021 0.000 2.688 518 D HA 0.390 5.033 4.640 0.005 0.000 0.228 518 D C 0.112 176.422 176.300 0.016 0.000 1.116 518 D CA 0.459 54.469 54.000 0.017 0.000 1.023 518 D CB -0.264 40.541 40.800 0.010 0.000 1.100 518 D HN 0.716 nan 8.370 nan 0.000 0.487 519 G N 1.457 110.271 108.800 0.024 0.000 2.313 519 G HA2 0.202 4.165 3.960 0.005 0.000 0.295 519 G HA3 0.202 4.165 3.960 0.005 0.000 0.295 519 G C -3.154 171.768 174.900 0.037 0.000 1.322 519 G CA -1.003 44.111 45.100 0.022 0.000 0.837 519 G HN 0.032 nan 8.290 nan 0.000 0.539 520 P HA 0.563 nan 4.420 nan 0.000 0.274 520 P C -0.655 176.695 177.300 0.083 0.000 1.231 520 P CA -0.295 62.840 63.100 0.058 0.000 0.790 520 P CB 1.818 33.536 31.700 0.030 0.000 0.951 521 V N 2.879 122.863 119.914 0.117 0.000 2.932 521 V HA 0.372 4.495 4.120 0.005 0.000 0.307 521 V C -0.274 175.897 176.094 0.128 0.000 1.147 521 V CA -0.766 61.600 62.300 0.110 0.000 0.951 521 V CB 2.306 34.172 31.823 0.072 0.000 1.031 521 V HN 0.453 nan 8.190 nan 0.000 0.426 522 L N 4.308 125.597 121.223 0.111 0.000 2.305 522 L HA 0.739 5.082 4.340 0.005 0.000 0.284 522 L C -1.001 175.843 176.870 -0.043 0.000 1.013 522 L CA -0.452 54.399 54.840 0.017 0.000 0.819 522 L CB 1.607 43.646 42.059 -0.033 0.000 1.227 522 L HN 0.522 nan 8.230 nan 0.000 0.417 523 V N 3.697 123.562 119.914 -0.081 0.000 2.333 523 V HA 0.258 4.381 4.120 0.005 0.000 0.274 523 V C -0.467 175.545 176.094 -0.138 0.000 1.028 523 V CA -0.509 61.727 62.300 -0.108 0.000 0.851 523 V CB 1.231 32.975 31.823 -0.131 0.000 1.000 523 V HN 0.654 nan 8.190 nan 0.000 0.456 524 D N 4.858 125.195 120.400 -0.106 0.000 2.428 524 D HA 0.331 4.975 4.640 0.005 0.000 0.221 524 D C -0.519 175.732 176.300 -0.080 0.000 1.123 524 D CA -0.099 53.856 54.000 -0.075 0.000 0.869 524 D CB 1.324 42.132 40.800 0.012 0.000 1.032 524 D HN 0.280 nan 8.370 nan 0.000 0.506 525 V N 4.548 124.384 119.914 -0.130 0.000 2.350 525 V HA 0.218 4.341 4.120 0.005 0.000 0.276 525 V C 0.485 176.520 176.094 -0.098 0.000 1.028 525 V CA -1.021 61.188 62.300 -0.152 0.000 0.860 525 V CB 1.521 33.181 31.823 -0.272 0.000 0.990 525 V HN 0.293 nan 8.190 nan 0.000 0.453 526 V N 6.856 126.735 119.914 -0.059 0.000 2.446 526 V HA 0.184 4.307 4.120 0.005 0.000 0.276 526 V C 0.328 176.399 176.094 -0.038 0.000 1.030 526 V CA 0.129 62.414 62.300 -0.025 0.000 1.033 526 V CB 0.975 32.783 31.823 -0.025 0.000 0.993 526 V HN 0.757 nan 8.190 nan 0.000 0.477 527 V N 3.046 122.961 119.914 0.002 0.000 2.815 527 V HA 0.985 5.108 4.120 0.005 0.000 0.314 527 V C 0.333 176.459 176.094 0.053 0.000 1.064 527 V CA -0.891 61.416 62.300 0.012 0.000 0.952 527 V CB 1.627 33.482 31.823 0.052 0.000 1.020 527 V HN 0.897 nan 8.190 nan 0.000 0.439 528 A N 2.310 125.155 122.820 0.043 0.000 2.406 528 A HA 0.587 4.910 4.320 0.005 0.000 0.243 528 A C 0.238 177.904 177.584 0.137 0.000 1.082 528 A CA -0.279 51.803 52.037 0.075 0.000 0.786 528 A CB -0.060 18.986 19.000 0.077 0.000 1.029 528 A HN 0.907 nan 8.150 nan 0.000 0.495 529 K N 1.714 122.190 120.400 0.127 0.000 2.322 529 K HA 0.390 4.713 4.320 0.005 0.000 0.283 529 K C -0.053 176.642 176.600 0.159 0.000 1.042 529 K CA 0.276 56.653 56.287 0.149 0.000 0.958 529 K CB 0.529 33.091 32.500 0.103 0.000 0.984 529 K HN 0.640 nan 8.250 nan 0.000 0.473 530 E N 1.743 122.074 120.200 0.217 0.000 2.339 530 E HA 0.296 4.649 4.350 0.005 0.000 0.262 530 E C -0.549 176.165 176.600 0.189 0.000 0.934 530 E CA -0.767 55.763 56.400 0.217 0.000 0.802 530 E CB 1.631 31.527 29.700 0.326 0.000 1.275 530 E HN 0.464 nan 8.360 nan 0.000 0.427 531 E N 0.491 120.779 120.200 0.147 0.000 2.280 531 E HA 0.260 4.613 4.350 0.005 0.000 0.264 531 E C 0.988 177.677 176.600 0.148 0.000 1.064 531 E CA -0.358 56.104 56.400 0.103 0.000 0.900 531 E CB 1.259 30.990 29.700 0.052 0.000 1.123 531 E HN 0.271 nan 8.360 nan 0.000 0.418 532 L N 0.829 122.089 121.223 0.063 0.000 2.049 532 L HA 0.061 4.404 4.340 0.005 0.000 0.203 532 L C 1.079 177.989 176.870 0.066 0.000 1.074 532 L CA 0.433 55.305 54.840 0.054 0.000 0.749 532 L CB -0.190 41.856 42.059 -0.022 0.000 0.907 532 L HN 0.556 nan 8.230 nan 0.000 0.439 533 A N 0.304 123.140 122.820 0.026 0.000 2.466 533 A HA 0.271 4.594 4.320 0.005 0.000 0.238 533 A C -0.306 177.297 177.584 0.033 0.000 1.074 533 A CA 0.053 52.098 52.037 0.012 0.000 0.774 533 A CB -0.112 18.879 19.000 -0.016 0.000 1.015 533 A HN 0.217 nan 8.150 nan 0.000 0.498 534 I N 2.426 123.009 120.570 0.023 0.000 2.354 534 I HA 0.311 4.485 4.170 0.005 0.000 0.292 534 I C -1.390 174.730 176.117 0.005 0.000 0.989 534 I CA -1.412 59.900 61.300 0.021 0.000 1.188 534 I CB 0.987 38.998 38.000 0.019 0.000 1.342 534 I HN 0.624 nan 8.210 nan 0.000 0.457 535 P HA 0.000 nan 4.420 nan 0.000 0.216 535 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 535 P CB 0.000 31.691 31.700 -0.015 0.000 0.726