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_L 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 SVLGFVXXXX XXXXXXXXGT 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 0.043 0.000 1.140 1 M CA 0.000 55.331 55.300 0.051 0.000 0.988 1 M CB 0.000 32.646 32.600 0.076 0.000 1.302 2 K N 4.270 124.690 120.400 0.032 0.000 2.338 2 K HA 0.488 4.805 4.320 -0.004 0.000 0.290 2 K C -0.620 176.001 176.600 0.035 0.000 1.069 2 K CA -0.112 56.191 56.287 0.027 0.000 0.941 2 K CB 0.499 33.009 32.500 0.017 0.000 1.023 2 K HN 0.730 nan 8.250 nan 0.000 0.477 3 Q N 0.509 120.334 119.800 0.042 0.000 2.575 3 Q HA 0.282 4.619 4.340 -0.004 0.000 0.290 3 Q C -0.869 175.161 176.000 0.051 0.000 0.963 3 Q CA -1.117 54.718 55.803 0.053 0.000 0.783 3 Q CB 1.039 29.827 28.738 0.083 0.000 1.467 3 Q HN 0.475 nan 8.270 nan 0.000 0.402 4 T N -1.956 112.628 114.554 0.051 0.000 2.849 4 T HA 0.274 4.622 4.350 -0.004 0.000 0.284 4 T C 1.312 176.058 174.700 0.076 0.000 1.004 4 T CA -0.234 61.892 62.100 0.044 0.000 1.021 4 T CB 1.014 69.901 68.868 0.031 0.000 1.013 4 T HN 0.430 nan 8.240 nan 0.000 0.527 5 V N 1.796 121.744 119.914 0.058 0.000 2.282 5 V HA -0.200 3.918 4.120 -0.004 0.000 0.249 5 V C 3.100 179.272 176.094 0.131 0.000 1.057 5 V CA 2.523 64.874 62.300 0.084 0.000 1.032 5 V CB -1.651 30.200 31.823 0.046 0.000 0.645 5 V HN 1.092 nan 8.190 nan 0.000 0.447 6 A N -0.246 122.623 122.820 0.082 0.000 1.902 6 A HA -0.131 4.187 4.320 -0.004 0.000 0.217 6 A C 2.419 180.044 177.584 0.069 0.000 1.181 6 A CA 2.143 54.221 52.037 0.069 0.000 0.623 6 A CB -0.771 18.250 19.000 0.036 0.000 0.818 6 A HN 0.604 nan 8.150 nan 0.000 0.443 7 A N -1.488 121.375 122.820 0.072 0.000 1.933 7 A HA -0.114 4.204 4.320 -0.004 0.000 0.218 7 A C 2.128 179.756 177.584 0.074 0.000 1.175 7 A CA 1.649 53.721 52.037 0.058 0.000 0.628 7 A CB -0.813 18.220 19.000 0.056 0.000 0.814 7 A HN 0.769 nan 8.150 nan 0.000 0.444 8 Y N 0.584 120.891 120.300 0.013 0.000 2.145 8 Y HA -0.208 4.340 4.550 -0.003 0.000 0.286 8 Y C 1.971 177.879 175.900 0.013 0.000 1.145 8 Y CA 1.886 59.996 58.100 0.018 0.000 1.148 8 Y CB -0.263 38.210 38.460 0.022 0.000 0.981 8 Y HN 0.275 nan 8.280 nan 0.000 0.507 9 I N 0.202 120.802 120.570 0.050 0.000 2.179 9 I HA -0.348 3.819 4.170 -0.004 0.000 0.242 9 I C 2.709 178.759 176.117 -0.111 0.000 1.088 9 I CA 1.328 62.602 61.300 -0.043 0.000 1.357 9 I CB -0.835 37.198 38.000 0.054 0.000 1.051 9 I HN 0.357 nan 8.210 nan 0.000 0.409 10 A N 0.430 123.217 122.820 -0.056 0.000 1.902 10 A HA -0.199 4.119 4.320 -0.004 0.000 0.217 10 A C 2.348 179.879 177.584 -0.089 0.000 1.181 10 A CA 1.467 53.473 52.037 -0.052 0.000 0.623 10 A CB -0.386 18.604 19.000 -0.016 0.000 0.818 10 A HN 0.190 nan 8.150 nan 0.000 0.443 11 K N -0.555 119.780 120.400 -0.108 0.000 2.097 11 K HA -0.097 4.221 4.320 -0.004 0.000 0.206 11 K C 2.105 178.607 176.600 -0.164 0.000 1.049 11 K CA 1.829 58.048 56.287 -0.112 0.000 0.933 11 K CB -0.773 31.670 32.500 -0.094 0.000 0.717 11 K HN 0.538 nan 8.250 nan 0.000 0.442 12 T N 2.200 116.584 114.554 -0.283 0.000 2.777 12 T HA -0.046 4.301 4.350 -0.004 0.000 0.266 12 T C 2.030 176.578 174.700 -0.253 0.000 1.040 12 T CA 0.869 62.795 62.100 -0.290 0.000 1.141 12 T CB -0.136 68.475 68.868 -0.428 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 -0.236 0.000 2.042 13 L HA -0.129 4.208 4.340 -0.004 0.000 0.210 13 L C 2.812 179.586 176.870 -0.161 0.000 1.076 13 L CA 1.530 56.236 54.840 -0.223 0.000 0.749 13 L CB -0.596 41.371 42.059 -0.152 0.000 0.893 13 L HN 0.357 nan 8.230 nan 0.000 0.432 14 E N -0.133 120.002 120.200 -0.107 0.000 2.085 14 E HA -0.279 4.069 4.350 -0.004 0.000 0.194 14 E C 2.330 178.904 176.600 -0.043 0.000 0.994 14 E CA 1.632 57.996 56.400 -0.060 0.000 0.801 14 E CB 0.013 29.690 29.700 -0.039 0.000 0.743 14 E HN 0.330 nan 8.360 nan 0.000 0.453 15 S N -0.501 115.166 115.700 -0.055 0.000 2.402 15 S HA -0.049 4.418 4.470 -0.004 0.000 0.229 15 S C 1.841 176.437 174.600 -0.007 0.000 1.021 15 S CA 0.992 59.185 58.200 -0.011 0.000 0.974 15 S CB -0.142 63.053 63.200 -0.009 0.000 0.800 15 S HN 0.395 nan 8.310 nan 0.000 0.484 16 A N -0.207 122.517 122.820 -0.160 0.000 2.235 16 A HA 0.463 4.781 4.320 -0.004 0.000 0.208 16 A C 1.659 179.275 177.584 0.054 0.000 1.172 16 A CA 0.925 52.784 52.037 -0.297 0.000 0.786 16 A CB -1.086 17.379 19.000 -0.891 0.000 0.804 16 A HN 1.380 nan 8.150 nan 0.000 0.479 17 G N -1.196 107.627 108.800 0.039 0.000 2.141 17 G HA2 -0.126 3.832 3.960 -0.004 0.000 0.231 17 G HA3 -0.126 3.832 3.960 -0.004 0.000 0.231 17 G C 0.482 175.382 174.900 -0.001 0.000 0.984 17 G CA 0.466 45.595 45.100 0.048 0.000 0.660 17 G HN 1.776 nan 8.290 nan 0.000 0.525 18 V N -0.260 119.628 119.914 -0.043 0.000 2.673 18 V HA 0.560 4.678 4.120 -0.004 0.000 0.303 18 V C 1.205 177.283 176.094 -0.028 0.000 1.046 18 V CA 1.414 63.691 62.300 -0.039 0.000 1.126 18 V CB 1.128 32.915 31.823 -0.060 0.000 0.934 18 V HN 0.352 nan 8.190 nan 0.000 0.487 19 K N 5.075 125.463 120.400 -0.021 0.000 2.370 19 K HA 0.287 4.605 4.320 -0.004 0.000 0.194 19 K C 0.405 176.966 176.600 -0.065 0.000 1.070 19 K CA 0.293 56.562 56.287 -0.031 0.000 0.998 19 K CB 0.365 32.853 32.500 -0.019 0.000 0.911 19 K HN 0.898 nan 8.250 nan 0.000 0.533 20 R N 0.121 120.571 120.500 -0.083 0.000 2.692 20 R HA 0.487 4.824 4.340 -0.004 0.000 0.269 20 R C -1.415 174.771 176.300 -0.189 0.000 1.030 20 R CA -0.772 55.212 56.100 -0.193 0.000 0.882 20 R CB 1.007 31.087 30.300 -0.366 0.000 1.250 20 R HN -0.144 nan 8.270 nan 0.000 0.465 21 I N 1.099 121.507 120.570 -0.270 0.000 2.465 21 I HA 0.398 4.566 4.170 -0.004 0.000 0.291 21 I C -1.115 174.643 176.117 -0.597 0.000 1.014 21 I CA -0.754 60.411 61.300 -0.224 0.000 1.093 21 I CB 1.719 39.719 38.000 -0.000 0.000 1.267 21 I HN 0.482 nan 8.210 nan 0.000 0.431 22 W N 4.924 125.974 121.300 -0.417 0.000 2.390 22 W HA 0.710 5.368 4.660 -0.002 0.000 0.312 22 W C 0.589 176.751 176.519 -0.595 0.000 1.123 22 W CA -0.010 57.033 57.345 -0.504 0.000 1.202 22 W CB 1.631 30.936 29.460 -0.258 0.000 1.251 22 W HN 0.620 nan 8.180 nan 0.000 0.511 23 G N 0.204 108.653 108.800 -0.584 0.000 2.428 23 G HA2 0.519 4.477 3.960 -0.004 0.000 0.305 23 G HA3 0.519 4.477 3.960 -0.004 0.000 0.305 23 G C -2.160 172.762 174.900 0.037 0.000 1.260 23 G CA -0.800 44.167 45.100 -0.222 0.000 0.853 23 G HN 0.266 nan 8.290 nan 0.000 0.480 24 V N 1.082 121.187 119.914 0.317 0.000 2.656 24 V HA 0.628 4.745 4.120 -0.004 0.000 0.307 24 V C 0.897 177.262 176.094 0.453 0.000 1.051 24 V CA -0.095 62.434 62.300 0.382 0.000 0.893 24 V CB 1.402 33.352 31.823 0.212 0.000 0.999 24 V HN 1.290 nan 8.190 nan 0.000 0.426 25 T N 1.345 116.114 114.554 0.359 0.000 2.652 25 T HA 0.688 5.036 4.350 -0.004 0.000 0.319 25 T C 0.327 175.069 174.700 0.071 0.000 1.029 25 T CA 0.241 62.398 62.100 0.095 0.000 0.990 25 T CB 1.176 69.983 68.868 -0.102 0.000 1.098 25 T HN 1.528 nan 8.240 nan 0.000 0.520 26 G N -0.862 107.943 108.800 0.008 0.000 2.387 26 G HA2 0.400 4.357 3.960 -0.004 0.000 0.294 26 G HA3 0.400 4.357 3.960 -0.004 0.000 0.294 26 G C -0.432 174.468 174.900 -0.001 0.000 1.509 26 G CA -0.566 44.546 45.100 0.021 0.000 0.806 26 G HN 0.482 nan 8.290 nan 0.000 0.546 27 D N 0.129 120.540 120.400 0.018 0.000 2.182 27 D HA -0.057 4.580 4.640 -0.004 0.000 0.201 27 D C 2.524 178.833 176.300 0.014 0.000 0.986 27 D CA 1.728 55.736 54.000 0.014 0.000 0.847 27 D CB 0.197 41.021 40.800 0.039 0.000 0.942 27 D HN 0.245 nan 8.370 nan 0.000 0.467 28 S N -0.432 115.286 115.700 0.030 0.000 2.469 28 S HA -0.028 4.440 4.470 -0.004 0.000 0.238 28 S C 1.596 176.209 174.600 0.021 0.000 0.998 28 S CA 0.417 58.637 58.200 0.033 0.000 0.957 28 S CB 0.035 63.264 63.200 0.049 0.000 0.764 28 S HN 0.293 nan 8.310 nan 0.000 0.514 29 L N 1.021 122.242 121.223 -0.002 0.000 2.700 29 L HA 0.225 4.563 4.340 -0.004 0.000 0.234 29 L C 1.330 178.154 176.870 -0.076 0.000 1.156 29 L CA -0.211 54.610 54.840 -0.031 0.000 0.946 29 L CB -0.163 41.866 42.059 -0.049 0.000 1.216 29 L HN 0.097 nan 8.230 nan 0.000 0.493 30 N N 1.143 119.809 118.700 -0.056 0.000 2.104 30 N HA -0.163 4.575 4.740 -0.004 0.000 0.190 30 N C 1.944 177.417 175.510 -0.062 0.000 1.024 30 N CA 1.639 54.649 53.050 -0.067 0.000 0.853 30 N CB -0.385 38.077 38.487 -0.041 0.000 1.008 30 N HN 0.362 nan 8.380 nan 0.000 0.424 31 G N 1.109 109.888 108.800 -0.035 0.000 2.446 31 G HA2 -0.225 3.732 3.960 -0.004 0.000 0.217 31 G HA3 -0.225 3.732 3.960 -0.004 0.000 0.217 31 G C 1.593 176.475 174.900 -0.030 0.000 1.168 31 G CA 0.791 45.878 45.100 -0.022 0.000 0.771 31 G HN 0.279 nan 8.290 nan 0.000 0.551 32 L N 1.016 122.217 121.223 -0.036 0.000 1.994 32 L HA 0.003 4.340 4.340 -0.004 0.000 0.208 32 L C 3.020 179.831 176.870 -0.097 0.000 1.071 32 L CA 2.420 57.237 54.840 -0.039 0.000 0.745 32 L CB -0.723 41.330 42.059 -0.010 0.000 0.892 32 L HN 0.187 nan 8.230 nan 0.000 0.431 33 S N -0.196 115.392 115.700 -0.186 0.000 2.359 33 S HA -0.210 4.258 4.470 -0.004 0.000 0.224 33 S C 1.598 176.104 174.600 -0.156 0.000 1.035 33 S CA 1.460 59.502 58.200 -0.264 0.000 1.018 33 S CB -0.578 62.421 63.200 -0.335 0.000 0.876 33 S HN 0.555 nan 8.310 nan 0.000 0.448 34 D N 1.444 121.779 120.400 -0.108 0.000 2.104 34 D HA -0.095 4.543 4.640 -0.004 0.000 0.194 34 D C 2.380 178.651 176.300 -0.050 0.000 0.994 34 D CA 1.685 55.643 54.000 -0.070 0.000 0.830 34 D CB -0.583 40.187 40.800 -0.049 0.000 0.959 34 D HN 0.559 nan 8.370 nan 0.000 0.452 35 S N 0.371 116.047 115.700 -0.039 0.000 2.406 35 S HA -0.048 4.419 4.470 -0.004 0.000 0.228 35 S C 2.323 176.910 174.600 -0.021 0.000 1.020 35 S CA 0.350 58.538 58.200 -0.020 0.000 0.965 35 S CB -0.644 62.553 63.200 -0.004 0.000 0.798 35 S HN 0.214 nan 8.310 nan 0.000 0.488 36 L N 1.716 122.920 121.223 -0.031 0.000 2.046 36 L HA -0.102 4.236 4.340 -0.004 0.000 0.208 36 L C 2.536 179.392 176.870 -0.023 0.000 1.077 36 L CA 1.256 56.086 54.840 -0.016 0.000 0.747 36 L CB -0.833 41.225 42.059 -0.001 0.000 0.896 36 L HN 0.333 nan 8.230 nan 0.000 0.432 37 N N 0.857 119.530 118.700 -0.046 0.000 2.142 37 N HA -0.168 4.570 4.740 -0.004 0.000 0.186 37 N C 1.871 177.366 175.510 -0.025 0.000 1.023 37 N CA 1.453 54.479 53.050 -0.040 0.000 0.852 37 N CB -0.270 38.182 38.487 -0.058 0.000 0.998 37 N HN 0.477 nan 8.380 nan 0.000 0.424 38 R N 0.073 120.559 120.500 -0.023 0.000 2.153 38 R HA 0.201 4.539 4.340 -0.004 0.000 0.218 38 R C 2.136 178.431 176.300 -0.008 0.000 1.072 38 R CA 0.641 56.732 56.100 -0.014 0.000 0.990 38 R CB -0.382 29.911 30.300 -0.011 0.000 0.889 38 R HN 0.112 nan 8.270 nan 0.000 0.452 39 M N 0.973 120.568 119.600 -0.008 0.000 2.132 39 M HA 0.076 4.554 4.480 -0.004 0.000 0.263 39 M C 0.905 177.203 176.300 -0.004 0.000 1.065 39 M CA 1.965 57.263 55.300 -0.004 0.000 1.122 39 M CB -0.079 32.518 32.600 -0.005 0.000 1.365 39 M HN 0.571 nan 8.290 nan 0.000 0.411 40 G N 0.031 108.829 108.800 -0.005 0.000 2.225 40 G HA2 -0.310 3.647 3.960 -0.004 0.000 0.267 40 G HA3 -0.310 3.647 3.960 -0.004 0.000 0.267 40 G C 0.491 175.389 174.900 -0.004 0.000 1.024 40 G CA 0.922 46.020 45.100 -0.004 0.000 0.784 40 G HN 0.575 nan 8.290 nan 0.000 0.507 41 T N -2.891 111.661 114.554 -0.004 0.000 3.174 41 T HA 0.433 4.781 4.350 -0.004 0.000 0.252 41 T C 1.267 175.960 174.700 -0.011 0.000 0.984 41 T CA 0.302 62.398 62.100 -0.007 0.000 1.113 41 T CB 0.372 69.237 68.868 -0.005 0.000 1.088 41 T HN 0.356 nan 8.240 nan 0.000 0.442 42 I N 2.766 123.331 120.570 -0.008 0.000 2.496 42 I HA 0.268 4.436 4.170 -0.004 0.000 0.285 42 I C 0.315 176.431 176.117 -0.001 0.000 1.080 42 I CA -0.345 60.948 61.300 -0.011 0.000 1.404 42 I CB 0.963 38.962 38.000 -0.002 0.000 1.403 42 I HN 0.415 nan 8.210 nan 0.000 0.539 43 E N 7.271 127.449 120.200 -0.038 0.000 2.197 43 E HA 0.074 4.422 4.350 -0.004 0.000 0.281 43 E C -1.111 175.459 176.600 -0.050 0.000 0.995 43 E CA -0.731 55.643 56.400 -0.043 0.000 0.808 43 E CB 1.092 30.732 29.700 -0.101 0.000 1.093 43 E HN 0.566 nan 8.360 nan 0.000 0.394 44 W N 7.646 128.848 121.300 -0.163 0.000 2.335 44 W HA 0.200 4.856 4.660 -0.007 0.000 0.306 44 W C -1.331 175.046 176.519 -0.236 0.000 1.216 44 W CA -0.811 56.431 57.345 -0.173 0.000 1.237 44 W CB 1.039 30.439 29.460 -0.100 0.000 1.243 44 W HN 0.464 nan 8.180 nan 0.000 0.493 45 M N 6.051 125.092 119.600 -0.933 0.000 2.047 45 M HA 0.066 4.544 4.480 -0.004 0.000 0.342 45 M C -0.043 175.835 176.300 -0.704 0.000 1.058 45 M CA -0.305 54.496 55.300 -0.832 0.000 0.991 45 M CB 0.813 32.551 32.600 -1.436 0.000 1.474 45 M HN 0.270 nan 8.290 nan 0.000 0.419 46 S N 2.997 118.508 115.700 -0.315 0.000 2.430 46 S HA 0.505 4.973 4.470 -0.004 0.000 0.289 46 S C 0.397 175.020 174.600 0.038 0.000 1.143 46 S CA -0.373 57.792 58.200 -0.058 0.000 1.067 46 S CB 0.346 63.675 63.200 0.216 0.000 0.964 46 S HN 0.762 nan 8.310 nan 0.000 0.485 47 T N 3.137 117.740 114.554 0.081 0.000 2.910 47 T HA 0.530 4.878 4.350 -0.004 0.000 0.279 47 T C 1.069 175.848 174.700 0.131 0.000 0.989 47 T CA -0.893 61.286 62.100 0.132 0.000 0.968 47 T CB 0.727 69.696 68.868 0.169 0.000 1.135 47 T HN 0.430 nan 8.240 nan 0.000 0.562 48 R N -0.374 120.205 120.500 0.132 0.000 2.173 48 R HA 0.189 4.527 4.340 -0.004 0.000 0.208 48 R C 0.471 176.863 176.300 0.153 0.000 1.035 48 R CA 0.652 56.829 56.100 0.128 0.000 1.004 48 R CB -0.662 29.705 30.300 0.112 0.000 0.917 48 R HN 0.761 nan 8.270 nan 0.000 0.462 49 H N 0.072 119.182 119.070 0.066 0.000 2.759 49 H HA 0.196 4.749 4.556 -0.005 0.000 0.354 49 H C -0.087 175.282 175.328 0.069 0.000 1.074 49 H CA -0.277 55.794 56.048 0.039 0.000 1.226 49 H CB 1.790 31.521 29.762 -0.052 0.000 1.648 49 H HN -0.194 nan 8.280 nan 0.000 0.529 50 E N 2.410 122.729 120.200 0.198 0.000 2.265 50 E HA -0.166 4.181 4.350 -0.004 0.000 0.196 50 E C 1.669 178.431 176.600 0.270 0.000 0.996 50 E CA 1.108 57.648 56.400 0.233 0.000 0.832 50 E CB 0.251 30.080 29.700 0.215 0.000 0.756 50 E HN 0.738 nan 8.360 nan 0.000 0.491 51 E N 0.353 120.833 120.200 0.466 0.000 2.118 51 E HA -0.195 4.152 4.350 -0.004 0.000 0.195 51 E C 1.735 178.434 176.600 0.164 0.000 0.992 51 E CA 1.290 57.806 56.400 0.193 0.000 0.804 51 E CB 0.122 29.814 29.700 -0.013 0.000 0.741 51 E HN 0.130 nan 8.360 nan 0.000 0.458 52 V N 1.015 121.045 119.914 0.193 0.000 2.427 52 V HA -0.217 3.900 4.120 -0.004 0.000 0.248 52 V C 2.412 178.541 176.094 0.059 0.000 1.051 52 V CA 1.539 63.937 62.300 0.163 0.000 1.048 52 V CB -0.646 31.240 31.823 0.105 0.000 0.666 52 V HN 0.443 nan 8.190 nan 0.000 0.456 53 A N 0.274 123.139 122.820 0.075 0.000 1.883 53 A HA -0.178 4.140 4.320 -0.004 0.000 0.217 53 A C 2.446 179.956 177.584 -0.123 0.000 1.186 53 A CA 2.286 54.345 52.037 0.035 0.000 0.624 53 A CB -0.811 18.255 19.000 0.111 0.000 0.822 53 A HN 0.564 nan 8.150 nan 0.000 0.444 54 A N -1.187 121.578 122.820 -0.091 0.000 1.877 54 A HA 0.012 4.330 4.320 -0.004 0.000 0.216 54 A C 1.954 179.393 177.584 -0.242 0.000 1.186 54 A CA 1.571 53.497 52.037 -0.185 0.000 0.620 54 A CB -0.799 18.076 19.000 -0.208 0.000 0.822 54 A HN 0.435 nan 8.150 nan 0.000 0.443 55 F N 0.317 120.158 119.950 -0.180 0.000 2.091 55 F HA -0.185 4.339 4.527 -0.005 0.000 0.299 55 F C 2.835 178.434 175.800 -0.336 0.000 1.103 55 F CA 1.195 59.071 58.000 -0.208 0.000 1.228 55 F CB -0.713 38.185 39.000 -0.170 0.000 0.984 55 F HN 0.264 nan 8.300 nan 0.000 0.477 56 A N -0.251 122.379 122.820 -0.317 0.000 1.902 56 A HA -0.053 4.264 4.320 -0.004 0.000 0.217 56 A C 2.417 179.457 177.584 -0.907 0.000 1.181 56 A CA 1.765 53.339 52.037 -0.771 0.000 0.623 56 A CB -1.359 16.794 19.000 -1.411 0.000 0.818 56 A HN 0.316 nan 8.150 nan 0.000 0.443 57 A N -0.407 121.888 122.820 -0.876 0.000 1.908 57 A HA 0.086 4.404 4.320 -0.004 0.000 0.218 57 A C 2.429 179.870 177.584 -0.238 0.000 1.181 57 A CA 2.002 53.739 52.037 -0.500 0.000 0.627 57 A CB -1.449 17.407 19.000 -0.240 0.000 0.818 57 A HN 0.766 nan 8.150 nan 0.000 0.445 58 G N -0.555 108.122 108.800 -0.204 0.000 2.440 58 G HA2 -0.027 3.931 3.960 -0.004 0.000 0.218 58 G HA3 -0.027 3.931 3.960 -0.004 0.000 0.218 58 G C 1.719 176.566 174.900 -0.088 0.000 1.154 58 G CA 1.511 46.542 45.100 -0.115 0.000 0.767 58 G HN 0.822 nan 8.290 nan 0.000 0.552 59 A N 0.642 123.387 122.820 -0.124 0.000 1.898 59 A HA 0.012 4.330 4.320 -0.004 0.000 0.216 59 A C 2.146 179.692 177.584 -0.063 0.000 1.181 59 A CA 1.956 53.938 52.037 -0.091 0.000 0.620 59 A CB -0.441 18.486 19.000 -0.122 0.000 0.819 59 A HN 0.500 nan 8.150 nan 0.000 0.442 60 E N 0.056 120.206 120.200 -0.083 0.000 2.051 60 E HA -0.147 4.200 4.350 -0.004 0.000 0.192 60 E C 2.081 178.693 176.600 0.019 0.000 0.991 60 E CA 1.202 57.606 56.400 0.008 0.000 0.799 60 E CB -0.284 29.475 29.700 0.099 0.000 0.748 60 E HN 0.511 nan 8.360 nan 0.000 0.449 61 A N 0.601 123.421 122.820 0.001 0.000 1.930 61 A HA -0.235 4.083 4.320 -0.004 0.000 0.217 61 A C 2.127 179.728 177.584 0.029 0.000 1.175 61 A CA 1.682 53.730 52.037 0.018 0.000 0.627 61 A CB -0.628 18.377 19.000 0.009 0.000 0.815 61 A HN 0.352 nan 8.150 nan 0.000 0.443 62 Q N -0.085 119.727 119.800 0.021 0.000 2.061 62 Q HA -0.103 4.235 4.340 -0.004 0.000 0.204 62 Q C 1.820 177.851 176.000 0.052 0.000 0.984 62 Q CA 1.921 57.750 55.803 0.043 0.000 0.846 62 Q CB -0.411 28.348 28.738 0.034 0.000 0.902 62 Q HN 0.649 nan 8.270 nan 0.000 0.421 63 L N -0.333 120.910 121.223 0.034 0.000 2.095 63 L HA -0.062 4.276 4.340 -0.004 0.000 0.204 63 L C 2.460 179.352 176.870 0.036 0.000 1.080 63 L CA 1.242 56.102 54.840 0.034 0.000 0.759 63 L CB -0.411 41.659 42.059 0.019 0.000 0.914 63 L HN 0.325 nan 8.230 nan 0.000 0.439 64 S N -0.858 114.863 115.700 0.036 0.000 2.470 64 S HA 0.077 4.544 4.470 -0.004 0.000 0.225 64 S C 1.675 176.297 174.600 0.035 0.000 1.006 64 S CA 0.481 58.700 58.200 0.032 0.000 0.934 64 S CB 0.185 63.406 63.200 0.034 0.000 0.778 64 S HN 0.498 nan 8.310 nan 0.000 0.517 65 G N 0.462 109.288 108.800 0.044 0.000 2.148 65 G HA2 -0.242 3.715 3.960 -0.004 0.000 0.254 65 G HA3 -0.242 3.715 3.960 -0.004 0.000 0.254 65 G C -0.191 174.739 174.900 0.049 0.000 0.981 65 G CA 0.497 45.626 45.100 0.049 0.000 0.670 65 G HN 0.630 nan 8.290 nan 0.000 0.528 66 E N -1.343 118.884 120.200 0.045 0.000 2.359 66 E HA 0.628 4.976 4.350 -0.004 0.000 0.266 66 E C -0.081 176.542 176.600 0.038 0.000 0.920 66 E CA -1.294 55.134 56.400 0.048 0.000 0.788 66 E CB 1.728 31.451 29.700 0.039 0.000 1.279 66 E HN 0.189 nan 8.360 nan 0.000 0.438 67 L N 1.978 123.216 121.223 0.025 0.000 2.578 67 L HA 0.182 4.519 4.340 -0.004 0.000 0.279 67 L C -0.715 176.155 176.870 -0.001 0.000 1.227 67 L CA 0.828 55.663 54.840 -0.008 0.000 0.900 67 L CB -0.119 41.893 42.059 -0.079 0.000 1.144 67 L HN 0.585 nan 8.230 nan 0.000 0.496 68 A N 4.793 127.618 122.820 0.008 0.000 2.350 68 A HA 0.883 5.200 4.320 -0.004 0.000 0.318 68 A C -1.198 176.402 177.584 0.026 0.000 1.132 68 A CA -0.594 51.468 52.037 0.041 0.000 0.811 68 A CB 1.741 20.772 19.000 0.052 0.000 1.313 68 A HN 0.549 nan 8.150 nan 0.000 0.454 69 V N -0.054 119.906 119.914 0.077 0.000 2.760 69 V HA 0.555 4.673 4.120 -0.004 0.000 0.309 69 V C -0.206 175.946 176.094 0.097 0.000 1.077 69 V CA -0.570 61.757 62.300 0.044 0.000 0.910 69 V CB 1.154 32.985 31.823 0.014 0.000 1.008 69 V HN 1.462 nan 8.190 nan 0.000 0.424 70 C N 1.991 121.312 119.300 0.034 0.000 3.044 70 C HA 1.075 5.533 4.460 -0.004 0.000 0.315 70 C C -0.057 174.944 174.990 0.018 0.000 1.320 70 C CA -0.568 58.471 59.018 0.036 0.000 1.582 70 C CB 1.148 28.893 27.740 0.009 0.000 2.039 70 C HN 1.460 nan 8.230 nan 0.000 0.466 71 A N 0.213 123.059 122.820 0.044 0.000 2.572 71 A HA 1.013 5.331 4.320 -0.004 0.000 0.295 71 A C -0.468 177.206 177.584 0.150 0.000 1.072 71 A CA 0.233 52.341 52.037 0.118 0.000 0.691 71 A CB 1.408 20.570 19.000 0.270 0.000 1.291 71 A HN 2.422 nan 8.150 nan 0.000 0.404 72 G N 0.140 109.020 108.800 0.134 0.000 2.667 72 G HA2 0.639 4.597 3.960 -0.004 0.000 0.298 72 G HA3 0.639 4.597 3.960 -0.004 0.000 0.298 72 G C -0.080 174.894 174.900 0.123 0.000 1.377 72 G CA 0.249 45.433 45.100 0.140 0.000 0.964 72 G HN 1.553 nan 8.290 nan 0.000 0.493 73 S N -0.964 114.801 115.700 0.108 0.000 2.633 73 S HA 0.410 4.877 4.470 -0.004 0.000 0.257 73 S C 1.193 175.828 174.600 0.059 0.000 1.265 73 S CA -0.013 58.232 58.200 0.075 0.000 0.980 73 S CB 0.144 63.377 63.200 0.055 0.000 1.017 73 S HN 1.591 nan 8.310 nan 0.000 0.577 74 C N -0.095 119.234 119.300 0.049 0.000 2.689 74 C HA 0.710 5.168 4.460 -0.004 0.000 0.409 74 C C 1.853 176.842 174.990 -0.001 0.000 1.293 74 C CA 0.001 59.056 59.018 0.062 0.000 2.136 74 C CB -0.994 26.787 27.740 0.069 0.000 2.719 74 C HN 1.833 nan 8.230 nan 0.000 0.644 75 G N 3.507 112.322 108.800 0.025 0.000 2.602 75 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.310 75 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.310 75 G C -1.142 173.713 174.900 -0.076 0.000 1.183 75 G CA 0.575 45.648 45.100 -0.045 0.000 0.979 75 G HN 0.609 nan 8.290 nan 0.000 0.545 76 P HA -0.009 nan 4.420 nan 0.000 0.218 76 P C 1.994 179.119 177.300 -0.291 0.000 1.148 76 P CA 2.593 65.539 63.100 -0.257 0.000 0.822 76 P CB -0.709 30.808 31.700 -0.305 0.000 0.784 77 G N 1.297 110.008 108.800 -0.148 0.000 2.484 77 G HA2 -0.300 3.657 3.960 -0.004 0.000 0.215 77 G HA3 -0.300 3.657 3.960 -0.004 0.000 0.215 77 G C 1.393 176.321 174.900 0.046 0.000 1.219 77 G CA 1.298 46.366 45.100 -0.053 0.000 0.791 77 G HN 0.432 nan 8.290 nan 0.000 0.550 78 N N 0.265 119.018 118.700 0.089 0.000 2.244 78 N HA -0.013 4.725 4.740 -0.004 0.000 0.183 78 N C 1.964 177.656 175.510 0.302 0.000 1.016 78 N CA 1.158 54.312 53.050 0.174 0.000 0.866 78 N CB -0.445 38.145 38.487 0.173 0.000 0.980 78 N HN 0.267 nan 8.380 nan 0.000 0.430 79 L N 0.816 122.150 121.223 0.185 0.000 2.079 79 L HA -0.127 4.211 4.340 -0.004 0.000 0.210 79 L C 1.843 178.868 176.870 0.258 0.000 1.081 79 L CA 1.803 56.738 54.840 0.157 0.000 0.752 79 L CB -1.114 40.951 42.059 0.011 0.000 0.896 79 L HN 0.364 nan 8.230 nan 0.000 0.433 80 H N -1.359 117.795 119.070 0.139 0.000 2.518 80 H HA -0.126 4.428 4.556 -0.004 0.000 0.292 80 H C 2.049 177.505 175.328 0.214 0.000 1.068 80 H CA 0.917 57.074 56.048 0.182 0.000 1.275 80 H CB 0.042 29.831 29.762 0.046 0.000 1.375 80 H HN 0.363 nan 8.280 nan 0.000 0.563 81 L N 0.010 121.415 121.223 0.303 0.000 2.291 81 L HA -0.114 4.224 4.340 -0.004 0.000 0.214 81 L C 2.378 179.348 176.870 0.165 0.000 1.120 81 L CA 0.350 55.293 54.840 0.172 0.000 0.799 81 L CB -0.110 41.988 42.059 0.065 0.000 0.925 81 L HN 0.338 nan 8.230 nan 0.000 0.446 82 I N 0.613 121.371 120.570 0.313 0.000 2.163 82 I HA -0.363 3.805 4.170 -0.004 0.000 0.243 82 I C 2.331 178.594 176.117 0.243 0.000 1.085 82 I CA 1.673 63.198 61.300 0.375 0.000 1.347 82 I CB 0.039 38.222 38.000 0.305 0.000 1.044 82 I HN 0.371 nan 8.210 nan 0.000 0.408 83 N N 0.677 119.459 118.700 0.136 0.000 2.188 83 N HA -0.119 4.618 4.740 -0.004 0.000 0.184 83 N C 1.776 177.161 175.510 -0.208 0.000 1.018 83 N CA 1.638 54.734 53.050 0.076 0.000 0.858 83 N CB -0.394 38.150 38.487 0.095 0.000 0.989 83 N HN 0.412 nan 8.380 nan 0.000 0.426 84 G N 0.085 108.626 108.800 -0.432 0.000 2.421 84 G HA2 -0.093 3.865 3.960 -0.004 0.000 0.217 84 G HA3 -0.093 3.865 3.960 -0.004 0.000 0.217 84 G C 1.491 176.083 174.900 -0.513 0.000 1.143 84 G CA 0.360 44.894 45.100 -0.944 0.000 0.784 84 G HN 0.303 nan 8.290 nan 0.000 0.541 85 L N -0.811 120.252 121.223 -0.266 0.000 2.093 85 L HA 0.048 4.386 4.340 -0.004 0.000 0.208 85 L C 2.599 179.317 176.870 -0.253 0.000 1.085 85 L CA 0.596 55.297 54.840 -0.232 0.000 0.755 85 L CB -0.410 41.526 42.059 -0.206 0.000 0.904 85 L HN 0.113 nan 8.230 nan 0.000 0.435 86 F N 0.767 120.513 119.950 -0.340 0.000 2.126 86 F HA -0.289 4.235 4.527 -0.004 0.000 0.299 86 F C 2.336 177.841 175.800 -0.492 0.000 1.096 86 F CA 2.059 59.759 58.000 -0.499 0.000 1.255 86 F CB -0.303 38.099 39.000 -0.997 0.000 0.997 86 F HN 0.172 nan 8.300 nan 0.000 0.479 87 D N -0.734 119.493 120.400 -0.289 0.000 2.097 87 D HA -0.185 4.452 4.640 -0.004 0.000 0.195 87 D C 2.254 178.496 176.300 -0.097 0.000 0.989 87 D CA 1.625 55.567 54.000 -0.096 0.000 0.827 87 D CB -0.308 40.478 40.800 -0.023 0.000 0.966 87 D HN 0.239 nan 8.370 nan 0.000 0.456 88 C N -0.419 118.791 119.300 -0.151 0.000 2.413 88 C HA -0.124 4.333 4.460 -0.004 0.000 0.276 88 C C 2.546 177.489 174.990 -0.079 0.000 1.236 88 C CA 1.165 60.117 59.018 -0.110 0.000 1.735 88 C CB -1.461 26.201 27.740 -0.130 0.000 2.031 88 C HN 0.516 nan 8.230 nan 0.000 0.474 89 H N 0.696 119.646 119.070 -0.200 0.000 2.357 89 H HA -0.023 4.531 4.556 -0.004 0.000 0.301 89 H C 2.430 177.681 175.328 -0.127 0.000 1.082 89 H CA 1.484 57.422 56.048 -0.183 0.000 1.342 89 H CB -0.095 29.499 29.762 -0.280 0.000 1.389 89 H HN 0.183 nan 8.280 nan 0.000 0.511 90 R N 0.244 120.673 120.500 -0.119 0.000 2.148 90 R HA -0.026 4.311 4.340 -0.004 0.000 0.227 90 R C 1.071 177.110 176.300 -0.436 0.000 1.103 90 R CA 0.806 56.801 56.100 -0.174 0.000 0.983 90 R CB -0.273 30.041 30.300 0.022 0.000 0.874 90 R HN 0.434 nan 8.270 nan 0.000 0.451 91 N N 0.461 118.972 118.700 -0.316 0.000 2.461 91 N HA -0.045 4.693 4.740 -0.004 0.000 0.188 91 N C -0.547 174.771 175.510 -0.320 0.000 1.134 91 N CA 0.219 53.079 53.050 -0.316 0.000 0.878 91 N CB -0.200 38.225 38.487 -0.104 0.000 0.972 91 N HN 0.397 nan 8.380 nan 0.000 0.456 92 H N -2.123 116.914 119.070 -0.054 0.000 2.756 92 H HA -0.113 4.441 4.556 -0.004 0.000 0.315 92 H C -0.368 174.956 175.328 -0.007 0.000 1.210 92 H CA 0.231 56.246 56.048 -0.055 0.000 1.150 92 H CB -2.170 27.581 29.762 -0.018 0.000 1.463 92 H HN 0.038 nan 8.280 nan 0.000 0.427 93 V N -2.148 117.800 119.914 0.056 0.000 2.715 93 V HA 0.630 4.748 4.120 -0.004 0.000 0.310 93 V C -2.291 173.832 176.094 0.049 0.000 1.054 93 V CA -2.663 59.669 62.300 0.055 0.000 0.928 93 V CB 2.398 34.234 31.823 0.023 0.000 1.007 93 V HN -0.019 nan 8.190 nan 0.000 0.437 94 P HA 0.310 nan 4.420 nan 0.000 0.274 94 P C -0.744 176.569 177.300 0.022 0.000 1.291 94 P CA 0.102 63.240 63.100 0.064 0.000 0.815 94 P CB 1.062 32.803 31.700 0.069 0.000 0.897 95 V N 5.558 125.474 119.914 0.003 0.000 2.638 95 V HA 0.295 4.413 4.120 -0.004 0.000 0.306 95 V C -0.041 176.024 176.094 -0.047 0.000 1.052 95 V CA -0.884 61.396 62.300 -0.034 0.000 0.885 95 V CB 2.310 34.093 31.823 -0.068 0.000 0.999 95 V HN 0.344 nan 8.190 nan 0.000 0.424 96 L N 4.699 125.892 121.223 -0.050 0.000 2.282 96 L HA 0.891 5.228 4.340 -0.004 0.000 0.288 96 L C 0.238 177.062 176.870 -0.077 0.000 1.033 96 L CA 0.038 54.843 54.840 -0.058 0.000 0.807 96 L CB 1.240 43.263 42.059 -0.060 0.000 1.209 96 L HN 0.780 nan 8.230 nan 0.000 0.423 97 A N 6.550 129.298 122.820 -0.119 0.000 2.271 97 A HA 0.667 4.985 4.320 -0.004 0.000 0.317 97 A C -0.537 176.977 177.584 -0.117 0.000 1.245 97 A CA -0.469 51.474 52.037 -0.157 0.000 0.857 97 A CB 0.200 19.012 19.000 -0.313 0.000 1.175 97 A HN 0.713 nan 8.150 nan 0.000 0.512 98 I N 2.760 123.297 120.570 -0.054 0.000 2.297 98 I HA 0.371 4.538 4.170 -0.004 0.000 0.291 98 I C 0.691 176.801 176.117 -0.012 0.000 1.033 98 I CA 0.001 61.293 61.300 -0.012 0.000 1.253 98 I CB 1.499 39.524 38.000 0.041 0.000 1.396 98 I HN 0.677 nan 8.210 nan 0.000 0.476 99 A N 6.237 129.037 122.820 -0.034 0.000 2.366 99 A HA 0.739 5.057 4.320 -0.004 0.000 0.322 99 A C 0.489 178.107 177.584 0.056 0.000 1.397 99 A CA -0.496 51.541 52.037 0.000 0.000 0.984 99 A CB 0.205 19.192 19.000 -0.021 0.000 1.149 99 A HN 0.778 nan 8.150 nan 0.000 0.540 100 A N 2.308 125.178 122.820 0.083 0.000 2.483 100 A HA 0.502 4.819 4.320 -0.004 0.000 0.238 100 A C 0.140 177.822 177.584 0.162 0.000 1.070 100 A CA 0.292 52.392 52.037 0.105 0.000 0.770 100 A CB -0.006 19.046 19.000 0.086 0.000 1.008 100 A HN 1.025 nan 8.150 nan 0.000 0.497 101 H N 0.105 119.187 119.070 0.021 0.000 2.907 101 H HA 0.607 5.160 4.556 -0.004 0.000 0.361 101 H C 0.113 175.444 175.328 0.006 0.000 1.194 101 H CA -0.763 55.290 56.048 0.008 0.000 1.152 101 H CB 0.982 30.744 29.762 -0.000 0.000 1.867 101 H HN 0.725 nan 8.280 nan 0.000 0.561 102 I N -0.007 120.358 120.570 -0.342 0.000 3.194 102 I HA 0.357 4.525 4.170 -0.004 0.000 0.283 102 I C -2.128 173.822 176.117 -0.279 0.000 1.199 102 I CA -2.028 59.137 61.300 -0.225 0.000 1.328 102 I CB 0.069 37.970 38.000 -0.164 0.000 1.404 102 I HN 0.348 nan 8.210 nan 0.000 0.618 103 P HA 0.011 nan 4.420 nan 0.000 0.265 103 P C 0.533 177.687 177.300 -0.244 0.000 1.193 103 P CA 0.017 63.003 63.100 -0.189 0.000 0.765 103 P CB 0.841 32.428 31.700 -0.188 0.000 0.823 104 S N 1.510 117.107 115.700 -0.171 0.000 2.440 104 S HA -0.178 4.290 4.470 -0.004 0.000 0.238 104 S C 1.719 176.232 174.600 -0.145 0.000 1.010 104 S CA 1.503 59.614 58.200 -0.147 0.000 0.972 104 S CB -1.327 61.831 63.200 -0.071 0.000 0.774 104 S HN 0.516 nan 8.310 nan 0.000 0.501 105 S N 1.449 117.056 115.700 -0.155 0.000 2.447 105 S HA 0.021 4.488 4.470 -0.004 0.000 0.233 105 S C 1.399 175.887 174.600 -0.186 0.000 1.006 105 S CA 0.634 58.749 58.200 -0.142 0.000 0.957 105 S CB -0.309 62.814 63.200 -0.128 0.000 0.773 105 S HN 0.498 nan 8.310 nan 0.000 0.507 106 E N 0.832 120.854 120.200 -0.297 0.000 2.472 106 E HA 0.353 4.701 4.350 -0.004 0.000 0.196 106 E C 0.371 176.852 176.600 -0.198 0.000 1.033 106 E CA -0.276 55.903 56.400 -0.369 0.000 0.886 106 E CB -0.174 28.952 29.700 -0.956 0.000 0.944 106 E HN 0.604 nan 8.360 nan 0.000 0.492 107 I N 1.076 121.543 120.570 -0.172 0.000 2.752 107 I HA -0.035 4.133 4.170 -0.004 0.000 0.289 107 I C 1.431 177.538 176.117 -0.017 0.000 1.197 107 I CA 1.285 62.521 61.300 -0.107 0.000 1.432 107 I CB 0.325 38.267 38.000 -0.096 0.000 1.359 107 I HN 0.287 nan 8.210 nan 0.000 0.571 108 G N 3.873 112.698 108.800 0.040 0.000 2.157 108 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.239 108 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.239 108 G C 0.669 175.616 174.900 0.077 0.000 0.982 108 G CA 0.436 45.591 45.100 0.091 0.000 0.650 108 G HN 0.769 nan 8.290 nan 0.000 0.527 109 S N -0.731 115.014 115.700 0.075 0.000 2.559 109 S HA 0.490 4.957 4.470 -0.004 0.000 0.226 109 S C 1.688 176.356 174.600 0.115 0.000 1.000 109 S CA 1.057 59.307 58.200 0.083 0.000 0.948 109 S CB 0.782 64.026 63.200 0.072 0.000 0.870 109 S HN 2.275 nan 8.310 nan 0.000 0.497 110 G N 1.221 110.099 108.800 0.129 0.000 2.291 110 G HA2 -0.280 3.677 3.960 -0.004 0.000 0.271 110 G HA3 -0.280 3.677 3.960 -0.004 0.000 0.271 110 G C -0.326 174.671 174.900 0.162 0.000 1.099 110 G CA 0.035 45.210 45.100 0.125 0.000 0.919 110 G HN 0.624 nan 8.290 nan 0.000 0.496 111 Y N -0.222 120.100 120.300 0.038 0.000 2.299 111 Y HA 0.604 5.151 4.550 -0.004 0.000 0.335 111 Y C 0.849 176.813 175.900 0.107 0.000 1.287 111 Y CA -1.642 56.495 58.100 0.062 0.000 1.424 111 Y CB 0.333 38.809 38.460 0.027 0.000 1.326 111 Y HN 0.420 nan 8.280 nan 0.000 0.567 112 F N 4.495 123.956 119.950 -0.815 0.000 2.579 112 F HA -0.060 4.464 4.527 -0.004 0.000 0.397 112 F C 0.888 176.541 175.800 -0.244 0.000 1.027 112 F CA 0.907 58.569 58.000 -0.564 0.000 1.217 112 F CB -0.022 38.514 39.000 -0.774 0.000 0.986 112 F HN 0.785 nan 8.300 nan 0.000 0.551 113 Q N 0.797 120.244 119.800 -0.589 0.000 2.348 113 Q HA -0.339 3.998 4.340 -0.004 0.000 0.221 113 Q C 0.241 176.148 176.000 -0.155 0.000 0.735 113 Q CA 1.341 56.858 55.803 -0.477 0.000 1.351 113 Q CB -1.556 26.787 28.738 -0.657 0.000 1.640 113 Q HN 0.854 nan 8.270 nan 0.000 0.667 114 E N 1.570 121.747 120.200 -0.038 0.000 2.480 114 E HA 0.122 4.469 4.350 -0.004 0.000 0.258 114 E C 0.228 176.853 176.600 0.042 0.000 0.984 114 E CA 1.111 57.532 56.400 0.037 0.000 0.930 114 E CB 0.564 30.314 29.700 0.082 0.000 0.936 114 E HN 0.280 nan 8.360 nan 0.000 0.466 115 T N 1.522 116.116 114.554 0.068 0.000 2.804 115 T HA 0.380 4.728 4.350 -0.004 0.000 0.290 115 T C -0.864 173.847 174.700 0.019 0.000 1.099 115 T CA -0.943 61.208 62.100 0.086 0.000 1.011 115 T CB 1.000 69.886 68.868 0.030 0.000 1.291 115 T HN 0.483 nan 8.240 nan 0.000 0.523 116 H N 0.843 119.904 119.070 -0.015 0.000 2.530 116 H HA 0.405 4.958 4.556 -0.004 0.000 0.246 116 H C -2.172 173.071 175.328 -0.142 0.000 1.346 116 H CA -1.834 54.174 56.048 -0.066 0.000 1.424 116 H CB 1.161 30.905 29.762 -0.030 0.000 1.445 116 H HN 0.393 nan 8.280 nan 0.000 0.511 117 P HA -0.217 nan 4.420 nan 0.000 0.218 117 P C 1.676 179.009 177.300 0.056 0.000 1.148 117 P CA 0.977 64.059 63.100 -0.031 0.000 0.822 117 P CB 0.444 32.188 31.700 0.074 0.000 0.784 118 Q N 0.274 120.062 119.800 -0.020 0.000 2.364 118 Q HA -0.157 4.180 4.340 -0.004 0.000 0.207 118 Q C 1.319 177.317 176.000 -0.004 0.000 0.970 118 Q CA 1.618 57.419 55.803 -0.003 0.000 0.888 118 Q CB -0.810 27.907 28.738 -0.035 0.000 0.951 118 Q HN 0.368 nan 8.270 nan 0.000 0.469 119 E N 0.599 120.794 120.200 -0.008 0.000 2.127 119 E HA 0.116 4.463 4.350 -0.004 0.000 0.191 119 E C 2.252 178.803 176.600 -0.083 0.000 0.964 119 E CA 0.234 56.613 56.400 -0.036 0.000 0.832 119 E CB 0.052 29.731 29.700 -0.036 0.000 0.790 119 E HN 0.172 nan 8.360 nan 0.000 0.465 120 L N 0.147 121.270 121.223 -0.168 0.000 2.043 120 L HA -0.175 4.162 4.340 -0.004 0.000 0.212 120 L C 1.611 178.276 176.870 -0.342 0.000 1.075 120 L CA 1.176 55.820 54.840 -0.326 0.000 0.752 120 L CB -0.212 41.493 42.059 -0.589 0.000 0.891 120 L HN 0.128 nan 8.230 nan 0.000 0.432 121 F N -0.946 118.956 119.950 -0.079 0.000 2.732 121 F HA 0.108 4.633 4.527 -0.003 0.000 0.303 121 F C 2.221 177.896 175.800 -0.208 0.000 1.110 121 F CA -0.073 57.837 58.000 -0.150 0.000 1.355 121 F CB -0.411 38.493 39.000 -0.159 0.000 1.081 121 F HN -0.114 nan 8.300 nan 0.000 0.565 122 R N 0.459 120.942 120.500 -0.028 0.000 2.091 122 R HA -0.215 4.123 4.340 -0.004 0.000 0.238 122 R C 2.075 178.298 176.300 -0.128 0.000 1.136 122 R CA 1.773 57.829 56.100 -0.072 0.000 0.959 122 R CB -0.423 29.848 30.300 -0.048 0.000 0.856 122 R HN 0.383 nan 8.270 nan 0.000 0.437 123 E N 0.573 120.704 120.200 -0.114 0.000 2.150 123 E HA -0.153 4.195 4.350 -0.004 0.000 0.193 123 E C 0.927 177.272 176.600 -0.424 0.000 0.985 123 E CA 1.211 57.537 56.400 -0.123 0.000 0.814 123 E CB 0.131 29.888 29.700 0.094 0.000 0.752 123 E HN 0.507 nan 8.360 nan 0.000 0.466 124 C N 0.823 119.683 119.300 -0.734 0.000 2.336 124 C HA 0.571 5.029 4.460 -0.004 0.000 0.332 124 C C 0.280 174.650 174.990 -1.033 0.000 1.375 124 C CA -0.475 57.884 59.018 -1.099 0.000 1.785 124 C CB -1.697 25.077 27.740 -1.611 0.000 2.407 124 C HN 0.190 nan 8.230 nan 0.000 0.562 125 S N -1.212 113.863 115.700 -1.042 0.000 2.615 125 S HA 0.486 4.953 4.470 -0.004 0.000 0.269 125 S C -0.132 174.126 174.600 -0.571 0.000 1.161 125 S CA -0.388 57.243 58.200 -0.948 0.000 0.817 125 S CB 0.378 63.320 63.200 -0.430 0.000 1.131 125 S HN 0.717 nan 8.310 nan 0.000 0.467 126 H N -0.439 118.585 119.070 -0.076 0.000 2.594 126 H HA 0.402 4.955 4.556 -0.004 0.000 0.279 126 H C -0.803 174.608 175.328 0.139 0.000 1.042 126 H CA -0.348 55.752 56.048 0.088 0.000 1.177 126 H CB 0.327 30.213 29.762 0.208 0.000 1.524 126 H HN 0.616 nan 8.280 nan 0.000 0.537 127 Y N 0.678 121.109 120.300 0.219 0.000 2.436 127 Y HA 0.413 4.960 4.550 -0.004 0.000 0.327 127 Y C -1.971 173.951 175.900 0.036 0.000 1.138 127 Y CA -1.499 56.682 58.100 0.136 0.000 1.042 127 Y CB 1.963 40.530 38.460 0.178 0.000 1.302 127 Y HN 0.280 nan 8.280 nan 0.000 0.439 128 C N 7.104 126.068 119.300 -0.559 0.000 2.968 128 C HA 0.643 5.101 4.460 -0.004 0.000 0.389 128 C C -1.976 172.779 174.990 -0.392 0.000 1.068 128 C CA -0.115 58.713 59.018 -0.316 0.000 1.272 128 C CB 0.051 27.707 27.740 -0.140 0.000 1.711 128 C HN 0.870 nan 8.230 nan 0.000 0.501 129 E N 3.141 123.162 120.200 -0.299 0.000 2.383 129 E HA 0.419 4.766 4.350 -0.004 0.000 0.275 129 E C -1.474 175.095 176.600 -0.052 0.000 0.918 129 E CA -0.750 55.535 56.400 -0.192 0.000 0.764 129 E CB 2.330 31.893 29.700 -0.228 0.000 1.252 129 E HN 0.600 nan 8.360 nan 0.000 0.449 130 L N 1.450 122.658 121.223 -0.025 0.000 2.292 130 L HA 0.258 4.595 4.340 -0.004 0.000 0.284 130 L C -0.861 176.033 176.870 0.040 0.000 1.065 130 L CA -0.467 54.380 54.840 0.012 0.000 0.806 130 L CB 1.199 43.271 42.059 0.021 0.000 1.175 130 L HN 0.279 nan 8.230 nan 0.000 0.431 131 V N 5.942 125.890 119.914 0.057 0.000 2.322 131 V HA 0.210 4.328 4.120 -0.004 0.000 0.258 131 V C 1.012 177.138 176.094 0.053 0.000 1.074 131 V CA 0.141 62.476 62.300 0.058 0.000 0.909 131 V CB 0.212 32.074 31.823 0.065 0.000 1.090 131 V HN 1.028 nan 8.190 nan 0.000 0.486 132 S N 2.315 118.041 115.700 0.043 0.000 2.458 132 S HA 0.028 4.495 4.470 -0.004 0.000 0.223 132 S C 0.947 175.559 174.600 0.019 0.000 1.019 132 S CA 0.525 58.745 58.200 0.033 0.000 0.937 132 S CB 0.274 63.491 63.200 0.028 0.000 0.788 132 S HN 0.683 nan 8.310 nan 0.000 0.511 133 S N 0.578 116.288 115.700 0.017 0.000 2.521 133 S HA 0.456 4.924 4.470 -0.004 0.000 0.295 133 S C -2.510 172.090 174.600 -0.000 0.000 1.098 133 S CA -1.796 56.408 58.200 0.006 0.000 0.999 133 S CB 1.552 64.754 63.200 0.004 0.000 1.034 133 S HN -0.170 nan 8.310 nan 0.000 0.483 134 P HA -0.090 nan 4.420 nan 0.000 0.217 134 P C 0.990 178.260 177.300 -0.051 0.000 1.148 134 P CA 0.983 64.065 63.100 -0.029 0.000 0.828 134 P CB 0.157 31.837 31.700 -0.034 0.000 0.783 135 E N -0.343 119.834 120.200 -0.037 0.000 2.333 135 E HA -0.173 4.174 4.350 -0.004 0.000 0.198 135 E C 1.911 178.492 176.600 -0.032 0.000 1.007 135 E CA 0.927 57.302 56.400 -0.043 0.000 0.845 135 E CB -0.372 29.313 29.700 -0.025 0.000 0.766 135 E HN 0.513 nan 8.360 nan 0.000 0.507 136 Q N -0.006 119.788 119.800 -0.011 0.000 2.172 136 Q HA -0.076 4.262 4.340 -0.004 0.000 0.200 136 Q C 2.158 178.168 176.000 0.017 0.000 0.964 136 Q CA 0.422 56.235 55.803 0.016 0.000 0.855 136 Q CB -0.095 28.666 28.738 0.040 0.000 0.918 136 Q HN 0.150 nan 8.270 nan 0.000 0.444 137 I N 1.341 121.903 120.570 -0.014 0.000 2.264 137 I HA -0.173 3.995 4.170 -0.004 0.000 0.248 137 I C -1.196 174.951 176.117 0.051 0.000 1.111 137 I CA 1.189 62.501 61.300 0.020 0.000 1.382 137 I CB -0.577 37.428 38.000 0.008 0.000 1.060 137 I HN 0.079 nan 8.210 nan 0.000 0.418 138 P HA -0.133 nan 4.420 nan 0.000 0.217 138 P C 1.480 178.848 177.300 0.114 0.000 1.151 138 P CA 1.375 64.518 63.100 0.072 0.000 0.828 138 P CB 0.016 31.701 31.700 -0.025 0.000 0.788 139 Q N -0.793 119.047 119.800 0.067 0.000 2.049 139 Q HA -0.061 4.277 4.340 -0.004 0.000 0.198 139 Q C 2.192 178.231 176.000 0.065 0.000 0.971 139 Q CA 1.125 56.966 55.803 0.064 0.000 0.833 139 Q CB -1.478 27.293 28.738 0.054 0.000 0.896 139 Q HN 0.035 nan 8.270 nan 0.000 0.434 140 V N 0.540 120.515 119.914 0.101 0.000 2.343 140 V HA -0.219 3.899 4.120 -0.004 0.000 0.247 140 V C 2.037 178.168 176.094 0.062 0.000 1.051 140 V CA 1.502 63.892 62.300 0.151 0.000 1.036 140 V CB -0.500 31.448 31.823 0.208 0.000 0.654 140 V HN 0.297 nan 8.190 nan 0.000 0.451 141 L N 0.572 121.854 121.223 0.098 0.000 2.056 141 L HA -0.024 4.313 4.340 -0.004 0.000 0.207 141 L C 2.433 179.325 176.870 0.037 0.000 1.078 141 L CA 2.234 57.118 54.840 0.073 0.000 0.749 141 L CB -0.894 41.254 42.059 0.147 0.000 0.901 141 L HN 0.222 nan 8.230 nan 0.000 0.433 142 A N -0.236 122.643 122.820 0.099 0.000 1.877 142 A HA -0.186 4.132 4.320 -0.004 0.000 0.216 142 A C 2.248 179.867 177.584 0.058 0.000 1.186 142 A CA 2.173 54.313 52.037 0.172 0.000 0.620 142 A CB -0.851 18.243 19.000 0.158 0.000 0.822 142 A HN 0.489 nan 8.150 nan 0.000 0.443 143 I N -0.303 120.194 120.570 -0.122 0.000 2.202 143 I HA -0.238 3.930 4.170 -0.004 0.000 0.242 143 I C 2.994 178.832 176.117 -0.466 0.000 1.091 143 I CA 0.954 62.069 61.300 -0.309 0.000 1.368 143 I CB -0.422 37.291 38.000 -0.479 0.000 1.058 143 I HN 0.343 nan 8.210 nan 0.000 0.410 144 A N 0.861 123.326 122.820 -0.592 0.000 1.892 144 A HA -0.268 4.050 4.320 -0.004 0.000 0.218 144 A C 2.366 179.890 177.584 -0.100 0.000 1.188 144 A CA 2.064 53.898 52.037 -0.339 0.000 0.631 144 A CB -0.684 18.266 19.000 -0.085 0.000 0.822 144 A HN 0.357 nan 8.150 nan 0.000 0.447 145 M N -2.114 117.430 119.600 -0.093 0.000 2.132 145 M HA -0.095 4.382 4.480 -0.004 0.000 0.263 145 M C 2.409 178.748 176.300 0.064 0.000 1.065 145 M CA 1.769 56.994 55.300 -0.124 0.000 1.122 145 M CB -0.204 32.116 32.600 -0.467 0.000 1.365 145 M HN 0.368 nan 8.290 nan 0.000 0.411 146 R N 0.635 121.262 120.500 0.212 0.000 2.081 146 R HA -0.102 4.236 4.340 -0.004 0.000 0.235 146 R C 1.994 178.330 176.300 0.060 0.000 1.131 146 R CA 1.633 57.868 56.100 0.225 0.000 0.960 146 R CB -0.035 30.349 30.300 0.139 0.000 0.856 146 R HN 0.214 nan 8.270 nan 0.000 0.436 147 K N -0.680 119.690 120.400 -0.050 0.000 2.057 147 K HA -0.052 4.265 4.320 -0.004 0.000 0.206 147 K C 2.036 178.588 176.600 -0.079 0.000 1.050 147 K CA 1.270 57.431 56.287 -0.210 0.000 0.935 147 K CB -0.137 32.136 32.500 -0.378 0.000 0.715 147 K HN 0.218 nan 8.250 nan 0.000 0.439 148 A N 0.838 123.776 122.820 0.196 0.000 1.883 148 A HA -0.155 4.163 4.320 -0.004 0.000 0.217 148 A C 2.337 180.033 177.584 0.186 0.000 1.186 148 A CA 1.675 53.897 52.037 0.308 0.000 0.624 148 A CB -0.682 18.416 19.000 0.163 0.000 0.822 148 A HN 0.084 nan 8.150 nan 0.000 0.444 149 V N -0.425 119.564 119.914 0.125 0.000 2.283 149 V HA -0.159 3.959 4.120 -0.004 0.000 0.243 149 V C 2.516 178.675 176.094 0.107 0.000 1.039 149 V CA 1.840 64.214 62.300 0.123 0.000 1.016 149 V CB -0.600 31.324 31.823 0.168 0.000 0.650 149 V HN 0.536 nan 8.190 nan 0.000 0.449 150 L N -0.278 120.995 121.223 0.083 0.000 2.162 150 L HA -0.007 4.331 4.340 -0.004 0.000 0.205 150 L C 1.937 178.820 176.870 0.022 0.000 1.086 150 L CA 1.384 56.253 54.840 0.049 0.000 0.778 150 L CB -0.444 41.635 42.059 0.034 0.000 0.928 150 L HN 0.384 nan 8.230 nan 0.000 0.446 151 N N -0.037 118.659 118.700 -0.007 0.000 2.412 151 N HA 0.052 4.790 4.740 -0.004 0.000 0.184 151 N C -0.464 175.115 175.510 0.115 0.000 1.101 151 N CA -0.178 52.870 53.050 -0.004 0.000 0.881 151 N CB 0.252 38.638 38.487 -0.169 0.000 0.969 151 N HN 0.053 nan 8.380 nan 0.000 0.459 152 R N -0.013 120.582 120.500 0.159 0.000 2.873 152 R HA -0.151 4.187 4.340 -0.004 0.000 0.281 152 R C -0.252 176.166 176.300 0.196 0.000 0.933 152 R CA 0.272 56.469 56.100 0.162 0.000 0.712 152 R CB -1.663 28.697 30.300 0.101 0.000 1.780 152 R HN 0.452 nan 8.270 nan 0.000 0.488 153 G N -0.901 108.048 108.800 0.249 0.000 2.348 153 G HA2 0.426 4.383 3.960 -0.004 0.000 0.296 153 G HA3 0.426 4.383 3.960 -0.004 0.000 0.296 153 G C -1.209 173.684 174.900 -0.011 0.000 1.258 153 G CA -0.542 44.616 45.100 0.097 0.000 0.868 153 G HN 0.161 nan 8.290 nan 0.000 0.488 154 V N 0.836 120.694 119.914 -0.093 0.000 2.509 154 V HA 0.651 4.769 4.120 -0.004 0.000 0.284 154 V C 0.165 176.034 176.094 -0.373 0.000 1.047 154 V CA -0.271 61.897 62.300 -0.219 0.000 0.952 154 V CB 1.313 32.983 31.823 -0.254 0.000 0.988 154 V HN 0.703 nan 8.190 nan 0.000 0.469 155 S N 3.040 118.679 115.700 -0.101 0.000 2.503 155 S HA 0.736 5.204 4.470 -0.004 0.000 0.301 155 S C -0.668 173.920 174.600 -0.020 0.000 1.087 155 S CA -0.559 57.677 58.200 0.059 0.000 1.042 155 S CB 1.991 65.320 63.200 0.216 0.000 1.043 155 S HN 0.441 nan 8.310 nan 0.000 0.489 156 V N 2.876 122.790 119.914 -0.001 0.000 2.540 156 V HA 0.533 4.651 4.120 -0.004 0.000 0.302 156 V C -0.704 175.397 176.094 0.011 0.000 1.035 156 V CA -0.647 61.593 62.300 -0.099 0.000 0.873 156 V CB 1.822 33.504 31.823 -0.236 0.000 0.992 156 V HN 0.667 nan 8.190 nan 0.000 0.428 157 V N 5.460 125.377 119.914 0.004 0.000 2.409 157 V HA 0.438 4.555 4.120 -0.004 0.000 0.291 157 V C -0.231 175.871 176.094 0.013 0.000 1.020 157 V CA -0.580 61.752 62.300 0.053 0.000 0.848 157 V CB 1.980 33.851 31.823 0.080 0.000 0.990 157 V HN 0.623 nan 8.190 nan 0.000 0.430 158 V N 6.560 126.482 119.914 0.013 0.000 2.370 158 V HA 0.476 4.594 4.120 -0.004 0.000 0.279 158 V C -0.372 175.752 176.094 0.050 0.000 1.029 158 V CA -0.479 61.822 62.300 0.001 0.000 0.870 158 V CB 1.472 33.256 31.823 -0.064 0.000 0.984 158 V HN 0.625 nan 8.190 nan 0.000 0.451 159 L N 9.016 130.288 121.223 0.083 0.000 2.427 159 L HA 0.641 4.979 4.340 -0.004 0.000 0.264 159 L C -2.652 174.290 176.870 0.121 0.000 0.989 159 L CA -1.818 53.078 54.840 0.093 0.000 0.865 159 L CB 1.948 44.051 42.059 0.073 0.000 1.209 159 L HN 0.368 nan 8.230 nan 0.000 0.430 160 P HA 0.161 nan 4.420 nan 0.000 0.266 160 P C 0.835 178.155 177.300 0.034 0.000 1.195 160 P CA 0.171 63.312 63.100 0.069 0.000 0.768 160 P CB 0.859 32.565 31.700 0.009 0.000 0.838 161 G N 3.054 111.865 108.800 0.018 0.000 2.450 161 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.220 161 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.220 161 G C 1.029 175.930 174.900 0.002 0.000 1.130 161 G CA 0.762 45.870 45.100 0.014 0.000 0.760 161 G HN 0.577 nan 8.290 nan 0.000 0.557 162 D N 0.698 121.090 120.400 -0.014 0.000 2.149 162 D HA -0.080 4.558 4.640 -0.004 0.000 0.201 162 D C 2.480 178.775 176.300 -0.008 0.000 0.972 162 D CA 0.885 54.875 54.000 -0.017 0.000 0.835 162 D CB -0.816 39.963 40.800 -0.035 0.000 0.966 162 D HN 0.247 nan 8.370 nan 0.000 0.476 163 V N 1.683 121.596 119.914 -0.002 0.000 2.407 163 V HA -0.173 3.945 4.120 -0.004 0.000 0.248 163 V C 2.921 179.024 176.094 0.015 0.000 1.055 163 V CA 1.635 63.939 62.300 0.007 0.000 1.049 163 V CB -0.963 30.870 31.823 0.016 0.000 0.662 163 V HN 0.355 nan 8.190 nan 0.000 0.455 164 A N -0.326 122.507 122.820 0.022 0.000 1.978 164 A HA -0.158 4.160 4.320 -0.004 0.000 0.220 164 A C 2.098 179.695 177.584 0.021 0.000 1.170 164 A CA 1.725 53.779 52.037 0.028 0.000 0.636 164 A CB -0.470 18.547 19.000 0.028 0.000 0.810 164 A HN 0.549 nan 8.150 nan 0.000 0.448 165 L N -1.280 119.949 121.223 0.010 0.000 2.592 165 L HA 0.089 4.427 4.340 -0.004 0.000 0.227 165 L C 0.658 177.531 176.870 0.005 0.000 1.127 165 L CA 0.004 54.847 54.840 0.006 0.000 0.884 165 L CB -0.053 42.005 42.059 -0.001 0.000 1.065 165 L HN 0.206 nan 8.230 nan 0.000 0.457 166 K N 0.547 120.949 120.400 0.004 0.000 2.107 166 K HA 0.257 4.575 4.320 -0.004 0.000 0.251 166 K C -2.306 174.294 176.600 0.001 0.000 1.012 166 K CA -1.844 54.443 56.287 -0.000 0.000 0.920 166 K CB 0.341 32.838 32.500 -0.005 0.000 1.033 166 K HN -0.253 nan 8.250 nan 0.000 0.478 167 P HA 0.002 nan 4.420 nan 0.000 0.271 167 P C -1.064 176.224 177.300 -0.019 0.000 1.220 167 P CA -0.024 63.074 63.100 -0.004 0.000 0.768 167 P CB 0.817 32.514 31.700 -0.006 0.000 0.848 168 A N 6.166 128.973 122.820 -0.020 0.000 2.448 168 A HA 0.347 4.665 4.320 -0.004 0.000 0.239 168 A C -2.012 175.513 177.584 -0.098 0.000 1.080 168 A CA -1.010 50.975 52.037 -0.086 0.000 0.779 168 A CB -1.359 17.594 19.000 -0.079 0.000 1.026 168 A HN 0.414 nan 8.150 nan 0.000 0.499 169 P HA 0.083 nan 4.420 nan 0.000 0.265 169 P C 0.305 177.558 177.300 -0.077 0.000 1.193 169 P CA 0.135 63.169 63.100 -0.109 0.000 0.765 169 P CB 0.449 32.066 31.700 -0.138 0.000 0.823 170 E N 2.076 122.255 120.200 -0.035 0.000 2.150 170 E HA -0.099 4.249 4.350 -0.004 0.000 0.193 170 E C 1.933 178.537 176.600 0.007 0.000 0.985 170 E CA 1.193 57.589 56.400 -0.007 0.000 0.814 170 E CB -0.314 29.386 29.700 -0.000 0.000 0.752 170 E HN 0.637 nan 8.360 nan 0.000 0.466 171 G N 0.969 109.768 108.800 -0.002 0.000 2.985 171 G HA2 0.177 4.134 3.960 -0.004 0.000 0.209 171 G HA3 0.177 4.134 3.960 -0.004 0.000 0.209 171 G C 0.539 175.458 174.900 0.032 0.000 1.165 171 G CA 0.252 45.361 45.100 0.014 0.000 0.776 171 G HN 0.235 nan 8.290 nan 0.000 0.541 172 A N 0.678 123.507 122.820 0.014 0.000 2.483 172 A HA 0.515 4.833 4.320 -0.004 0.000 0.238 172 A C 0.852 178.563 177.584 0.210 0.000 1.070 172 A CA 0.689 52.757 52.037 0.051 0.000 0.770 172 A CB 0.115 19.009 19.000 -0.178 0.000 1.008 172 A HN 0.540 nan 8.150 nan 0.000 0.497 173 T N 0.175 114.885 114.554 0.260 0.000 2.895 173 T HA 0.577 4.924 4.350 -0.004 0.000 0.283 173 T C 0.458 175.328 174.700 0.283 0.000 1.014 173 T CA -0.549 61.698 62.100 0.246 0.000 1.037 173 T CB 0.923 69.892 68.868 0.168 0.000 1.006 173 T HN 0.466 nan 8.240 nan 0.000 0.468 174 M N 0.848 120.548 119.600 0.167 0.000 2.337 174 M HA 0.245 4.722 4.480 -0.004 0.000 0.256 174 M C 0.458 176.810 176.300 0.087 0.000 1.075 174 M CA -0.281 55.018 55.300 -0.002 0.000 1.024 174 M CB -0.156 32.391 32.600 -0.088 0.000 1.429 174 M HN 0.773 nan 8.290 nan 0.000 0.497 175 H N 0.862 119.978 119.070 0.078 0.000 2.848 175 H HA -0.015 4.539 4.556 -0.004 0.000 0.341 175 H C -1.337 174.095 175.328 0.174 0.000 1.060 175 H CA 0.492 56.603 56.048 0.105 0.000 1.444 175 H CB 0.575 30.389 29.762 0.085 0.000 1.446 175 H HN 0.336 nan 8.280 nan 0.000 0.583 176 W N 7.738 128.658 121.300 -0.633 0.000 2.417 176 W HA 0.209 4.867 4.660 -0.003 0.000 0.315 176 W C -1.621 174.552 176.519 -0.577 0.000 1.045 176 W CA -1.118 55.937 57.345 -0.484 0.000 1.221 176 W CB 0.736 29.914 29.460 -0.470 0.000 1.309 176 W HN 0.611 nan 8.180 nan 0.000 0.453 177 Y N 6.454 126.223 120.300 -0.885 0.000 2.365 177 Y HA 0.183 4.732 4.550 -0.003 0.000 0.340 177 Y C 0.497 175.887 175.900 -0.851 0.000 1.016 177 Y CA 0.081 57.810 58.100 -0.619 0.000 1.196 177 Y CB 0.324 38.569 38.460 -0.357 0.000 1.167 177 Y HN 0.240 nan 8.280 nan 0.000 0.509 178 H N 5.677 124.210 119.070 -0.895 0.000 3.015 178 H HA 0.349 4.902 4.556 -0.004 0.000 0.268 178 H C -0.363 174.752 175.328 -0.355 0.000 1.113 178 H CA 0.029 55.827 56.048 -0.417 0.000 1.479 178 H CB 0.508 30.154 29.762 -0.193 0.000 1.493 178 H HN 0.764 nan 8.280 nan 0.000 0.486 179 A N 6.978 129.806 122.820 0.013 0.000 2.252 179 A HA 0.399 4.716 4.320 -0.004 0.000 0.309 179 A C -2.150 175.494 177.584 0.100 0.000 1.285 179 A CA -1.507 50.611 52.037 0.134 0.000 0.900 179 A CB 0.387 19.451 19.000 0.108 0.000 1.157 179 A HN 0.404 nan 8.150 nan 0.000 0.536 180 P HA 0.140 nan 4.420 nan 0.000 0.274 180 P C -0.345 176.987 177.300 0.053 0.000 1.256 180 P CA -0.445 62.694 63.100 0.065 0.000 0.795 180 P CB 0.383 32.111 31.700 0.048 0.000 1.038 181 Q N 1.013 120.838 119.800 0.042 0.000 2.369 181 Q HA 0.091 4.429 4.340 -0.004 0.000 0.295 181 Q C -1.652 174.360 176.000 0.020 0.000 1.075 181 Q CA -0.499 55.321 55.803 0.028 0.000 0.941 181 Q CB -0.822 27.928 28.738 0.019 0.000 1.260 181 Q HN 0.437 nan 8.270 nan 0.000 0.417 182 P HA 0.182 nan 4.420 nan 0.000 0.277 182 P C -0.643 176.658 177.300 0.001 0.000 1.271 182 P CA -0.489 62.615 63.100 0.006 0.000 0.795 182 P CB 0.600 32.300 31.700 -0.000 0.000 1.101 183 V N 0.990 120.903 119.914 -0.002 0.000 2.488 183 V HA 0.202 4.319 4.120 -0.004 0.000 0.277 183 V C 0.614 176.701 176.094 -0.012 0.000 1.046 183 V CA -0.294 62.002 62.300 -0.007 0.000 0.986 183 V CB 0.941 32.760 31.823 -0.007 0.000 0.989 183 V HN 0.449 nan 8.190 nan 0.000 0.475 184 V N 4.598 124.502 119.914 -0.016 0.000 2.443 184 V HA 0.803 4.921 4.120 -0.004 0.000 0.293 184 V C -0.325 175.753 176.094 -0.025 0.000 1.021 184 V CA 0.291 62.579 62.300 -0.020 0.000 0.848 184 V CB 1.934 33.745 31.823 -0.019 0.000 0.998 184 V HN 0.935 nan 8.190 nan 0.000 0.424 185 T N 7.370 121.909 114.554 -0.025 0.000 2.912 185 T HA 0.603 4.951 4.350 -0.004 0.000 0.299 185 T C -2.875 171.808 174.700 -0.029 0.000 1.052 185 T CA -0.944 61.137 62.100 -0.031 0.000 0.996 185 T CB 1.945 70.795 68.868 -0.030 0.000 1.070 185 T HN 0.651 nan 8.240 nan 0.000 0.465 186 P HA 0.200 nan 4.420 nan 0.000 0.269 186 P C 0.118 177.404 177.300 -0.023 0.000 1.215 186 P CA -0.480 62.604 63.100 -0.027 0.000 0.780 186 P CB 0.448 32.129 31.700 -0.031 0.000 0.898 187 E N 1.418 121.607 120.200 -0.018 0.000 2.492 187 E HA -0.158 4.190 4.350 -0.004 0.000 0.266 187 E C 1.180 177.771 176.600 -0.015 0.000 1.047 187 E CA 0.462 56.853 56.400 -0.015 0.000 0.968 187 E CB 0.373 30.066 29.700 -0.012 0.000 0.960 187 E HN 0.560 nan 8.360 nan 0.000 0.452 188 E N 1.699 121.891 120.200 -0.013 0.000 2.085 188 E HA -0.272 4.075 4.350 -0.004 0.000 0.194 188 E C 1.524 178.118 176.600 -0.009 0.000 0.994 188 E CA 1.498 57.890 56.400 -0.012 0.000 0.801 188 E CB 0.129 29.823 29.700 -0.010 0.000 0.743 188 E HN 0.400 nan 8.360 nan 0.000 0.453 189 E N 0.765 120.961 120.200 -0.007 0.000 2.118 189 E HA -0.220 4.128 4.350 -0.004 0.000 0.195 189 E C 1.835 178.433 176.600 -0.003 0.000 0.992 189 E CA 1.465 57.864 56.400 -0.003 0.000 0.804 189 E CB -0.038 29.660 29.700 -0.003 0.000 0.741 189 E HN 0.255 nan 8.360 nan 0.000 0.458 190 E N 0.022 120.218 120.200 -0.007 0.000 2.106 190 E HA -0.120 4.227 4.350 -0.004 0.000 0.192 190 E C 2.322 178.917 176.600 -0.008 0.000 0.984 190 E CA 0.741 57.137 56.400 -0.007 0.000 0.806 190 E CB -0.290 29.403 29.700 -0.011 0.000 0.750 190 E HN 0.381 nan 8.360 nan 0.000 0.458 191 L N 0.349 121.564 121.223 -0.014 0.000 2.046 191 L HA -0.161 4.177 4.340 -0.004 0.000 0.208 191 L C 2.669 179.536 176.870 -0.006 0.000 1.077 191 L CA 1.189 56.018 54.840 -0.018 0.000 0.747 191 L CB -0.382 41.661 42.059 -0.027 0.000 0.896 191 L HN 0.038 nan 8.230 nan 0.000 0.432 192 R N 0.105 120.604 120.500 -0.001 0.000 2.081 192 R HA -0.143 4.195 4.340 -0.004 0.000 0.235 192 R C 2.368 178.678 176.300 0.017 0.000 1.131 192 R CA 1.199 57.304 56.100 0.008 0.000 0.960 192 R CB -0.176 30.128 30.300 0.007 0.000 0.856 192 R HN 0.338 nan 8.270 nan 0.000 0.436 193 K N 0.421 120.831 120.400 0.016 0.000 2.057 193 K HA -0.157 4.161 4.320 -0.004 0.000 0.207 193 K C 2.067 178.686 176.600 0.031 0.000 1.049 193 K CA 1.007 57.309 56.287 0.024 0.000 0.931 193 K CB -0.281 32.229 32.500 0.016 0.000 0.714 193 K HN 0.048 nan 8.250 nan 0.000 0.440 194 L N 1.340 122.576 121.223 0.022 0.000 2.017 194 L HA -0.135 4.203 4.340 -0.004 0.000 0.208 194 L C 2.229 179.125 176.870 0.043 0.000 1.073 194 L CA 1.890 56.748 54.840 0.030 0.000 0.745 194 L CB -0.830 41.238 42.059 0.014 0.000 0.894 194 L HN 0.123 nan 8.230 nan 0.000 0.432 195 A N -1.064 121.776 122.820 0.033 0.000 1.902 195 A HA -0.301 4.017 4.320 -0.004 0.000 0.217 195 A C 2.334 179.932 177.584 0.023 0.000 1.181 195 A CA 1.868 53.925 52.037 0.033 0.000 0.623 195 A CB -0.737 18.275 19.000 0.019 0.000 0.818 195 A HN 0.674 nan 8.150 nan 0.000 0.443 196 Q N -0.622 119.202 119.800 0.040 0.000 2.084 196 Q HA -0.123 4.215 4.340 -0.004 0.000 0.202 196 Q C 2.045 178.118 176.000 0.122 0.000 0.978 196 Q CA 1.473 57.321 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 0.289 121.571 121.223 0.099 0.000 2.046 197 L HA -0.198 4.140 4.340 -0.004 0.000 0.208 197 L C 2.204 179.120 176.870 0.076 0.000 1.077 197 L CA 1.093 55.995 54.840 0.104 0.000 0.747 197 L CB -0.174 41.924 42.059 0.066 0.000 0.896 197 L HN 0.381 nan 8.230 nan 0.000 0.432 198 L N -0.406 120.843 121.223 0.044 0.000 2.083 198 L HA -0.243 4.094 4.340 -0.004 0.000 0.209 198 L C 2.733 179.573 176.870 -0.050 0.000 1.083 198 L CA 1.380 56.227 54.840 0.011 0.000 0.752 198 L CB -0.610 41.472 42.059 0.039 0.000 0.899 198 L HN 0.347 nan 8.230 nan 0.000 0.433 199 R N 0.041 120.478 120.500 -0.104 0.000 2.105 199 R HA -0.221 4.117 4.340 -0.004 0.000 0.239 199 R C 1.132 177.201 176.300 -0.384 0.000 1.135 199 R CA 1.806 57.727 56.100 -0.298 0.000 0.967 199 R CB -0.206 29.806 30.300 -0.479 0.000 0.861 199 R HN 0.295 nan 8.270 nan 0.000 0.442 200 Y N 0.144 120.434 120.300 -0.017 0.000 2.681 200 Y HA 0.423 4.971 4.550 -0.004 0.000 0.267 200 Y C -0.210 175.672 175.900 -0.031 0.000 1.166 200 Y CA -0.442 57.645 58.100 -0.022 0.000 1.209 200 Y CB 0.837 39.287 38.460 -0.017 0.000 1.161 200 Y HN -0.051 nan 8.280 nan 0.000 0.534 201 S N -0.662 115.068 115.700 0.051 0.000 2.578 201 S HA 0.729 5.197 4.470 -0.004 0.000 0.301 201 S C -0.108 174.469 174.600 -0.039 0.000 1.091 201 S CA -0.706 57.498 58.200 0.007 0.000 1.032 201 S CB 1.869 65.064 63.200 -0.008 0.000 1.064 201 S HN 0.068 nan 8.310 nan 0.000 0.508 202 S N 1.558 117.215 115.700 -0.072 0.000 2.671 202 S HA 0.524 4.992 4.470 -0.004 0.000 0.299 202 S C -0.720 173.749 174.600 -0.218 0.000 1.116 202 S CA -1.064 57.070 58.200 -0.111 0.000 0.912 202 S CB 0.827 63.974 63.200 -0.089 0.000 1.130 202 S HN 0.743 nan 8.310 nan 0.000 0.501 203 N N 0.851 119.375 118.700 -0.294 0.000 2.667 203 N HA -0.152 4.585 4.740 -0.004 0.000 0.263 203 N C -1.093 173.987 175.510 -0.716 0.000 1.038 203 N CA 0.579 53.170 53.050 -0.765 0.000 0.749 203 N CB -1.404 36.540 38.487 -0.904 0.000 0.892 203 N HN 0.561 nan 8.380 nan 0.000 0.546 204 I N -0.018 120.392 120.570 -0.267 0.000 2.353 204 I HA 0.526 4.693 4.170 -0.004 0.000 0.293 204 I C 0.853 177.028 176.117 0.096 0.000 0.992 204 I CA -0.614 60.623 61.300 -0.105 0.000 1.268 204 I CB 1.460 39.408 38.000 -0.087 0.000 1.387 204 I HN 0.282 nan 8.210 nan 0.000 0.478 205 A N 7.314 130.201 122.820 0.112 0.000 2.356 205 A HA 0.873 5.191 4.320 -0.004 0.000 0.323 205 A C -0.810 176.808 177.584 0.056 0.000 1.119 205 A CA -0.639 51.489 52.037 0.152 0.000 0.790 205 A CB 1.194 20.318 19.000 0.207 0.000 1.273 205 A HN 0.676 nan 8.150 nan 0.000 0.452 206 L N 1.566 122.806 121.223 0.029 0.000 2.307 206 L HA 0.568 4.906 4.340 -0.004 0.000 0.284 206 L C -0.392 176.484 176.870 0.011 0.000 1.023 206 L CA -0.577 54.287 54.840 0.039 0.000 0.810 206 L CB 1.695 43.783 42.059 0.049 0.000 1.231 206 L HN 0.762 nan 8.230 nan 0.000 0.423 207 M N 4.089 123.701 119.600 0.019 0.000 2.066 207 M HA 0.407 4.885 4.480 -0.004 0.000 0.340 207 M C -1.201 175.113 176.300 0.023 0.000 1.053 207 M CA -0.119 55.163 55.300 -0.030 0.000 0.983 207 M CB 0.632 33.202 32.600 -0.050 0.000 1.520 207 M HN 0.563 nan 8.290 nan 0.000 0.428 208 C N 3.895 123.212 119.300 0.028 0.000 2.379 208 C HA 0.979 5.437 4.460 -0.004 0.000 0.323 208 C C 0.808 175.861 174.990 0.104 0.000 1.262 208 C CA -0.754 58.308 59.018 0.072 0.000 1.581 208 C CB 0.645 28.430 27.740 0.074 0.000 2.221 208 C HN 1.013 nan 8.230 nan 0.000 0.497 209 G N 0.924 109.793 108.800 0.114 0.000 3.075 209 G HA2 0.495 4.452 3.960 -0.004 0.000 0.253 209 G HA3 0.495 4.452 3.960 -0.004 0.000 0.253 209 G C 0.864 175.853 174.900 0.149 0.000 1.353 209 G CA 0.374 45.562 45.100 0.146 0.000 1.051 209 G HN 0.823 nan 8.290 nan 0.000 0.553 210 S N -1.274 114.534 115.700 0.181 0.000 2.507 210 S HA 0.013 4.480 4.470 -0.004 0.000 0.235 210 S C 2.206 176.811 174.600 0.009 0.000 0.988 210 S CA 1.397 59.699 58.200 0.170 0.000 0.944 210 S CB -0.379 62.974 63.200 0.254 0.000 0.762 210 S HN 0.982 nan 8.310 nan 0.000 0.526 211 G N 0.332 109.153 108.800 0.034 0.000 2.498 211 G HA2 -0.145 3.812 3.960 -0.004 0.000 0.219 211 G HA3 -0.145 3.812 3.960 -0.004 0.000 0.219 211 G C 1.179 176.058 174.900 -0.035 0.000 1.119 211 G CA 0.839 45.932 45.100 -0.011 0.000 0.766 211 G HN 0.662 nan 8.290 nan 0.000 0.552 212 C N 0.963 120.251 119.300 -0.020 0.000 2.576 212 C HA 0.571 5.029 4.460 -0.004 0.000 0.267 212 C C 1.995 176.950 174.990 -0.058 0.000 1.364 212 C CA -0.868 58.140 59.018 -0.016 0.000 1.723 212 C CB -1.423 26.336 27.740 0.031 0.000 1.778 212 C HN 0.602 nan 8.230 nan 0.000 0.572 213 A N 0.592 123.271 122.820 -0.235 0.000 2.584 213 A HA 0.387 4.704 4.320 -0.004 0.000 0.239 213 A C 1.491 179.009 177.584 -0.111 0.000 1.043 213 A CA 1.227 53.022 52.037 -0.403 0.000 0.756 213 A CB -0.536 17.972 19.000 -0.821 0.000 0.963 213 A HN 1.512 nan 8.150 nan 0.000 0.511 214 G N 0.920 109.728 108.800 0.012 0.000 2.199 214 G HA2 0.054 4.011 3.960 -0.004 0.000 0.254 214 G HA3 0.054 4.011 3.960 -0.004 0.000 0.254 214 G C 0.758 175.693 174.900 0.058 0.000 0.982 214 G CA 0.803 45.929 45.100 0.045 0.000 0.632 214 G HN 2.220 nan 8.290 nan 0.000 0.529 215 A N -0.243 122.611 122.820 0.057 0.000 2.574 215 A HA 0.551 4.869 4.320 -0.004 0.000 0.283 215 A C 1.218 178.841 177.584 0.065 0.000 1.270 215 A CA 1.127 53.189 52.037 0.041 0.000 0.945 215 A CB -0.380 18.618 19.000 -0.003 0.000 1.127 215 A HN 0.605 nan 8.150 nan 0.000 0.522 216 H N 1.263 120.346 119.070 0.022 0.000 2.289 216 H HA -0.181 4.373 4.556 -0.003 0.000 0.296 216 H C 1.961 177.287 175.328 -0.003 0.000 1.091 216 H CA 2.243 58.286 56.048 -0.009 0.000 1.274 216 H CB 0.075 29.829 29.762 -0.013 0.000 1.364 216 H HN 0.570 nan 8.280 nan 0.000 0.490 217 K N 0.404 120.892 120.400 0.146 0.000 2.032 217 K HA -0.184 4.134 4.320 -0.004 0.000 0.209 217 K C 2.070 178.683 176.600 0.022 0.000 1.048 217 K CA 2.006 58.351 56.287 0.096 0.000 0.927 217 K CB 0.083 32.648 32.500 0.109 0.000 0.712 217 K HN 0.245 nan 8.250 nan 0.000 0.441 218 E N 0.907 121.116 120.200 0.015 0.000 2.072 218 E HA -0.173 4.175 4.350 -0.004 0.000 0.191 218 E C 1.771 178.376 176.600 0.008 0.000 0.985 218 E CA 0.861 57.263 56.400 0.002 0.000 0.801 218 E CB -0.234 29.452 29.700 -0.023 0.000 0.750 218 E HN 0.220 nan 8.360 nan 0.000 0.452 219 L N 0.113 121.320 121.223 -0.026 0.000 2.017 219 L HA -0.142 4.196 4.340 -0.004 0.000 0.208 219 L C 2.057 178.912 176.870 -0.025 0.000 1.073 219 L CA 1.497 56.333 54.840 -0.007 0.000 0.745 219 L CB -0.502 41.516 42.059 -0.069 0.000 0.894 219 L HN 0.024 nan 8.230 nan 0.000 0.432 220 V N -0.173 119.668 119.914 -0.121 0.000 2.427 220 V HA -0.277 3.841 4.120 -0.004 0.000 0.248 220 V C 2.610 178.689 176.094 -0.025 0.000 1.051 220 V CA 1.937 64.199 62.300 -0.063 0.000 1.048 220 V CB -0.592 31.166 31.823 -0.109 0.000 0.666 220 V HN 0.617 nan 8.190 nan 0.000 0.456 221 E N -0.477 119.726 120.200 0.005 0.000 2.072 221 E HA -0.251 4.097 4.350 -0.004 0.000 0.191 221 E C 2.110 178.713 176.600 0.005 0.000 0.985 221 E CA 1.430 57.841 56.400 0.018 0.000 0.801 221 E CB -0.175 29.550 29.700 0.042 0.000 0.750 221 E HN 0.530 nan 8.360 nan 0.000 0.452 222 F N 1.331 121.200 119.950 -0.135 0.000 2.075 222 F HA -0.105 4.419 4.527 -0.004 0.000 0.297 222 F C 2.095 177.760 175.800 -0.224 0.000 1.113 222 F CA 1.628 59.542 58.000 -0.143 0.000 1.218 222 F CB -0.864 38.069 39.000 -0.111 0.000 0.984 222 F HN 0.078 nan 8.300 nan 0.000 0.472 223 A N 0.280 122.857 122.820 -0.404 0.000 1.908 223 A HA -0.109 4.209 4.320 -0.004 0.000 0.218 223 A C 2.509 179.544 177.584 -0.915 0.000 1.181 223 A CA 1.896 53.515 52.037 -0.697 0.000 0.627 223 A CB -1.826 16.783 19.000 -0.652 0.000 0.818 223 A HN 0.533 nan 8.150 nan 0.000 0.445 224 G N -0.814 107.419 108.800 -0.945 0.000 2.408 224 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.217 224 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.217 224 G C 1.639 176.365 174.900 -0.291 0.000 1.150 224 G CA 1.157 45.875 45.100 -0.637 0.000 0.776 224 G HN 0.577 nan 8.290 nan 0.000 0.542 225 K N 0.440 120.686 120.400 -0.256 0.000 2.025 225 K HA 0.026 4.343 4.320 -0.004 0.000 0.207 225 K C 2.314 178.794 176.600 -0.200 0.000 1.049 225 K CA 1.356 57.546 56.287 -0.162 0.000 0.933 225 K CB -0.233 32.215 32.500 -0.087 0.000 0.714 225 K HN 0.499 nan 8.250 nan 0.000 0.438 226 I N -2.571 117.800 120.570 -0.331 0.000 3.883 226 I HA 0.120 4.288 4.170 -0.004 0.000 0.326 226 I C -0.751 175.222 176.117 -0.239 0.000 1.283 226 I CA -0.281 60.842 61.300 -0.295 0.000 1.161 226 I CB 0.376 38.130 38.000 -0.410 0.000 1.012 226 I HN -0.043 nan 8.210 nan 0.000 0.421 227 K N 1.483 121.731 120.400 -0.253 0.000 3.393 227 K HA -0.141 4.177 4.320 -0.004 0.000 0.272 227 K C -0.177 176.355 176.600 -0.114 0.000 1.004 227 K CA 0.984 57.179 56.287 -0.153 0.000 0.764 227 K CB -2.104 30.366 32.500 -0.050 0.000 1.373 227 K HN 0.651 nan 8.250 nan 0.000 0.458 228 A N 1.538 124.224 122.820 -0.223 0.000 2.287 228 A HA 0.610 4.927 4.320 -0.004 0.000 0.317 228 A C -2.065 175.468 177.584 -0.086 0.000 1.220 228 A CA -1.474 50.495 52.037 -0.113 0.000 0.835 228 A CB 1.055 19.934 19.000 -0.202 0.000 1.180 228 A HN 0.024 nan 8.150 nan 0.000 0.500 229 P HA 0.247 nan 4.420 nan 0.000 0.269 229 P C -0.643 176.640 177.300 -0.030 0.000 1.215 229 P CA 0.258 63.338 63.100 -0.032 0.000 0.780 229 P CB 0.810 32.418 31.700 -0.153 0.000 0.898 230 I N 1.791 122.346 120.570 -0.026 0.000 2.404 230 I HA 0.300 4.467 4.170 -0.004 0.000 0.293 230 I C 0.456 176.530 176.117 -0.071 0.000 0.992 230 I CA -0.984 60.300 61.300 -0.027 0.000 1.149 230 I CB 2.002 40.007 38.000 0.008 0.000 1.315 230 I HN 0.111 nan 8.210 nan 0.000 0.446 231 V N 6.410 126.262 119.914 -0.103 0.000 2.667 231 V HA 0.577 4.695 4.120 -0.004 0.000 0.308 231 V C -0.772 175.225 176.094 -0.161 0.000 1.048 231 V CA -0.199 61.974 62.300 -0.211 0.000 0.928 231 V CB 1.708 33.344 31.823 -0.311 0.000 1.004 231 V HN 0.811 nan 8.190 nan 0.000 0.444 232 H N 4.397 123.366 119.070 -0.168 0.000 2.524 232 H HA 0.819 5.372 4.556 -0.004 0.000 0.353 232 H C -0.110 175.134 175.328 -0.141 0.000 1.136 232 H CA -0.349 55.631 56.048 -0.113 0.000 1.193 232 H CB 1.753 31.484 29.762 -0.051 0.000 1.558 232 H HN 0.982 nan 8.280 nan 0.000 0.515 233 A N 2.768 125.604 122.820 0.026 0.000 2.366 233 A HA 0.106 4.424 4.320 -0.004 0.000 0.249 233 A C 1.387 179.047 177.584 0.127 0.000 1.084 233 A CA -0.519 51.561 52.037 0.073 0.000 0.794 233 A CB 0.281 19.394 19.000 0.188 0.000 1.034 233 A HN 0.724 nan 8.150 nan 0.000 0.491 234 L N 0.724 121.977 121.223 0.049 0.000 2.043 234 L HA -0.170 4.168 4.340 -0.004 0.000 0.212 234 L C 2.359 179.159 176.870 -0.117 0.000 1.075 234 L CA 2.045 56.815 54.840 -0.117 0.000 0.752 234 L CB -0.540 41.288 42.059 -0.385 0.000 0.891 234 L HN 0.751 nan 8.230 nan 0.000 0.432 235 R N -0.813 119.686 120.500 -0.002 0.000 2.307 235 R HA 0.059 4.397 4.340 -0.004 0.000 0.199 235 R C 1.867 178.286 176.300 0.199 0.000 1.000 235 R CA 0.699 56.877 56.100 0.129 0.000 1.023 235 R CB -0.539 29.907 30.300 0.243 0.000 0.908 235 R HN 0.548 nan 8.270 nan 0.000 0.473 236 G N 1.264 110.169 108.800 0.176 0.000 2.777 236 G HA2 -0.162 3.795 3.960 -0.004 0.000 0.211 236 G HA3 -0.162 3.795 3.960 -0.004 0.000 0.211 236 G C 1.326 176.258 174.900 0.053 0.000 1.149 236 G CA -0.193 45.029 45.100 0.202 0.000 0.785 236 G HN 0.205 nan 8.290 nan 0.000 0.536 237 K N 1.592 121.970 120.400 -0.037 0.000 2.020 237 K HA -0.212 4.106 4.320 -0.004 0.000 0.212 237 K C 2.373 178.872 176.600 -0.168 0.000 1.050 237 K CA 1.951 58.075 56.287 -0.273 0.000 0.929 237 K CB -0.273 32.169 32.500 -0.097 0.000 0.714 237 K HN 0.509 nan 8.250 nan 0.000 0.443 238 E N -0.905 119.212 120.200 -0.137 0.000 2.265 238 E HA -0.209 4.138 4.350 -0.004 0.000 0.196 238 E C 1.323 177.868 176.600 -0.091 0.000 0.996 238 E CA 1.135 57.438 56.400 -0.161 0.000 0.832 238 E CB -0.181 29.360 29.700 -0.264 0.000 0.756 238 E HN 0.534 nan 8.360 nan 0.000 0.491 239 H N -0.460 118.708 119.070 0.163 0.000 2.595 239 H HA 0.202 4.755 4.556 -0.004 0.000 0.265 239 H C 1.454 176.920 175.328 0.231 0.000 0.953 239 H CA 0.740 56.931 56.048 0.238 0.000 1.197 239 H CB 1.237 31.091 29.762 0.154 0.000 1.438 239 H HN 0.129 nan 8.280 nan 0.000 0.531 240 V N -0.301 119.715 119.914 0.170 0.000 3.350 240 V HA 0.015 4.133 4.120 -0.004 0.000 0.246 240 V C 1.012 177.045 176.094 -0.100 0.000 1.363 240 V CA 0.079 62.387 62.300 0.013 0.000 1.162 240 V CB 1.145 32.964 31.823 -0.008 0.000 0.947 240 V HN 0.146 nan 8.190 nan 0.000 0.454 241 E N 1.437 121.571 120.200 -0.110 0.000 2.232 241 E HA 0.264 4.612 4.350 -0.004 0.000 0.296 241 E C -1.154 175.537 176.600 0.152 0.000 1.372 241 E CA -0.236 56.116 56.400 -0.081 0.000 1.527 241 E CB -0.026 29.525 29.700 -0.248 0.000 1.424 241 E HN 0.679 nan 8.360 nan 0.000 0.485 242 Y N -2.746 117.600 120.300 0.076 0.000 2.620 242 Y HA 0.216 4.764 4.550 -0.002 0.000 0.331 242 Y C -0.684 175.308 175.900 0.153 0.000 1.173 242 Y CA -1.633 56.506 58.100 0.065 0.000 1.076 242 Y CB 0.440 38.898 38.460 -0.004 0.000 1.336 242 Y HN -0.054 nan 8.280 nan 0.000 0.459 243 D N 1.759 122.269 120.400 0.184 0.000 2.720 243 D HA -0.234 4.403 4.640 -0.004 0.000 0.229 243 D C -0.844 175.510 176.300 0.089 0.000 1.198 243 D CA 1.550 55.630 54.000 0.133 0.000 0.639 243 D CB -0.789 40.121 40.800 0.183 0.000 1.003 243 D HN 0.683 nan 8.370 nan 0.000 0.411 244 N N 0.164 118.866 118.700 0.003 0.000 2.653 244 N HA 0.168 4.905 4.740 -0.004 0.000 0.261 244 N C -2.135 173.276 175.510 -0.165 0.000 1.216 244 N CA -1.451 51.557 53.050 -0.070 0.000 0.784 244 N CB 1.306 39.746 38.487 -0.079 0.000 1.327 244 N HN -0.187 nan 8.380 nan 0.000 0.539 245 P HA 0.021 nan 4.420 nan 0.000 0.242 245 P C 0.197 177.133 177.300 -0.606 0.000 1.197 245 P CA 0.697 63.512 63.100 -0.474 0.000 0.765 245 P CB 0.045 31.392 31.700 -0.588 0.000 0.936 246 Y N -0.814 119.417 120.300 -0.116 0.000 2.478 246 Y HA 0.175 4.723 4.550 -0.004 0.000 0.261 246 Y C 1.182 176.973 175.900 -0.182 0.000 1.127 246 Y CA -0.730 57.288 58.100 -0.136 0.000 1.288 246 Y CB -0.324 38.064 38.460 -0.120 0.000 1.084 246 Y HN -0.034 nan 8.280 nan 0.000 0.530 247 D N 1.407 121.737 120.400 -0.117 0.000 2.348 247 D HA 0.121 4.759 4.640 -0.004 0.000 0.253 247 D C 0.573 176.604 176.300 -0.447 0.000 1.161 247 D CA 0.307 54.210 54.000 -0.163 0.000 0.876 247 D CB 1.798 42.553 40.800 -0.075 0.000 1.160 247 D HN 0.167 nan 8.370 nan 0.000 0.459 248 V N 1.288 120.980 119.914 -0.371 0.000 3.070 248 V HA 0.570 4.687 4.120 -0.004 0.000 0.345 248 V C 0.730 176.712 176.094 -0.186 0.000 1.403 248 V CA 0.519 62.522 62.300 -0.496 0.000 1.155 248 V CB -0.085 31.607 31.823 -0.217 0.000 1.140 248 V HN 0.817 nan 8.190 nan 0.000 0.505 249 G N 0.852 109.527 108.800 -0.208 0.000 2.418 249 G HA2 -0.060 3.898 3.960 -0.004 0.000 0.206 249 G HA3 -0.060 3.898 3.960 -0.004 0.000 0.206 249 G C -0.738 173.607 174.900 -0.925 0.000 1.202 249 G CA -0.170 44.697 45.100 -0.387 0.000 1.061 249 G HN 0.484 nan 8.290 nan 0.000 0.563 250 M N 0.722 119.589 119.600 -1.221 0.000 2.619 250 M HA 0.596 5.074 4.480 -0.004 0.000 0.297 250 M C 0.466 176.350 176.300 -0.694 0.000 1.229 250 M CA -0.537 54.232 55.300 -0.885 0.000 0.860 250 M CB 2.563 34.763 32.600 -0.667 0.000 1.741 250 M HN 0.894 nan 8.290 nan 0.000 0.462 251 T N -1.173 113.072 114.554 -0.515 0.000 2.855 251 T HA 0.925 5.273 4.350 -0.004 0.000 0.275 251 T C 0.355 174.820 174.700 -0.391 0.000 1.022 251 T CA -0.165 61.723 62.100 -0.352 0.000 0.977 251 T CB 1.091 69.805 68.868 -0.258 0.000 1.559 251 T HN 1.101 nan 8.240 nan 0.000 0.600 252 G N -0.725 107.590 108.800 -0.810 0.000 2.756 252 G HA2 -0.133 3.825 3.960 -0.004 0.000 0.678 252 G HA3 -0.133 3.825 3.960 -0.004 0.000 0.678 252 G C 0.376 174.806 174.900 -0.783 0.000 1.349 252 G CA -0.262 44.086 45.100 -1.252 0.000 0.847 252 G HN 0.798 nan 8.290 nan 0.000 0.548 253 L N 0.203 121.078 121.223 -0.581 0.000 2.187 253 L HA -0.027 4.310 4.340 -0.004 0.000 0.213 253 L C 2.723 179.504 176.870 -0.148 0.000 1.100 253 L CA 2.074 56.788 54.840 -0.210 0.000 0.765 253 L CB -0.355 41.625 42.059 -0.131 0.000 0.904 253 L HN 0.680 nan 8.230 nan 0.000 0.437 254 I N -3.457 117.010 120.570 -0.172 0.000 3.883 254 I HA 0.274 4.441 4.170 -0.004 0.000 0.326 254 I C 1.298 177.393 176.117 -0.037 0.000 1.283 254 I CA -0.141 61.109 61.300 -0.083 0.000 1.161 254 I CB -0.496 37.444 38.000 -0.100 0.000 1.012 254 I HN -0.023 nan 8.210 nan 0.000 0.421 255 G N 1.699 110.425 108.800 -0.124 0.000 2.485 255 G HA2 0.453 4.411 3.960 -0.004 0.000 0.260 255 G HA3 0.453 4.411 3.960 -0.004 0.000 0.260 255 G C -0.515 174.414 174.900 0.049 0.000 1.459 255 G CA -0.269 44.719 45.100 -0.187 0.000 1.060 255 G HN 0.415 nan 8.290 nan 0.000 0.546 256 F N -3.450 116.456 119.950 -0.075 0.000 2.726 256 F HA 0.539 5.064 4.527 -0.004 0.000 0.324 256 F C 1.435 177.224 175.800 -0.018 0.000 1.140 256 F CA -0.487 57.482 58.000 -0.052 0.000 0.964 256 F CB 0.961 39.933 39.000 -0.046 0.000 1.399 256 F HN 0.468 nan 8.300 nan 0.000 0.491 257 S N 0.045 115.864 115.700 0.197 0.000 2.365 257 S HA -0.243 4.225 4.470 -0.004 0.000 0.225 257 S C 1.869 176.507 174.600 0.064 0.000 1.039 257 S CA 1.864 60.096 58.200 0.054 0.000 1.033 257 S CB -1.405 61.859 63.200 0.107 0.000 0.887 257 S HN 0.859 nan 8.310 nan 0.000 0.447 258 S N 2.296 118.109 115.700 0.188 0.000 2.356 258 S HA 0.018 4.485 4.470 -0.004 0.000 0.223 258 S C 2.176 176.784 174.600 0.015 0.000 1.032 258 S CA 1.091 59.392 58.200 0.168 0.000 1.005 258 S CB -1.758 61.624 63.200 0.303 0.000 0.867 258 S HN 0.722 nan 8.310 nan 0.000 0.449 259 G N 0.925 109.642 108.800 -0.139 0.000 2.421 259 G HA2 -0.149 3.808 3.960 -0.004 0.000 0.216 259 G HA3 -0.149 3.808 3.960 -0.004 0.000 0.216 259 G C 1.190 176.003 174.900 -0.145 0.000 1.171 259 G CA 0.865 45.806 45.100 -0.264 0.000 0.775 259 G HN 0.494 nan 8.290 nan 0.000 0.543 260 F N 1.484 121.296 119.950 -0.230 0.000 2.046 260 F HA -0.152 4.372 4.527 -0.004 0.000 0.297 260 F C 2.779 178.533 175.800 -0.076 0.000 1.123 260 F CA 2.123 60.032 58.000 -0.151 0.000 1.199 260 F CB -0.445 38.441 39.000 -0.190 0.000 0.972 260 F HN 0.197 nan 8.300 nan 0.000 0.474 261 H N -0.605 118.420 119.070 -0.074 0.000 2.387 261 H HA -0.084 4.469 4.556 -0.004 0.000 0.299 261 H C 2.308 177.574 175.328 -0.104 0.000 1.090 261 H CA 1.872 57.837 56.048 -0.139 0.000 1.332 261 H CB -1.153 28.622 29.762 0.022 0.000 1.386 261 H HN 0.280 nan 8.280 nan 0.000 0.516 262 T N 1.432 116.002 114.554 0.027 0.000 2.746 262 T HA -0.122 4.226 4.350 -0.004 0.000 0.267 262 T C 2.267 177.018 174.700 0.085 0.000 1.039 262 T CA 0.957 63.063 62.100 0.010 0.000 1.142 262 T CB -0.050 68.754 68.868 -0.106 0.000 0.866 262 T HN 0.158 nan 8.240 nan 0.000 0.444 263 M N 0.447 120.017 119.600 -0.049 0.000 2.099 263 M HA 0.018 4.495 4.480 -0.004 0.000 0.262 263 M C 2.316 178.577 176.300 -0.064 0.000 1.067 263 M CA 1.389 56.646 55.300 -0.073 0.000 1.124 263 M CB -0.726 31.771 32.600 -0.172 0.000 1.353 263 M HN 0.236 nan 8.290 nan 0.000 0.410 264 M N 0.122 119.618 119.600 -0.173 0.000 2.229 264 M HA -0.148 4.330 4.480 -0.004 0.000 0.264 264 M C 1.258 177.529 176.300 -0.048 0.000 1.063 264 M CA 1.386 56.583 55.300 -0.172 0.000 1.114 264 M CB -1.461 30.905 32.600 -0.390 0.000 1.387 264 M HN 0.239 nan 8.290 nan 0.000 0.420 265 N N 0.336 119.054 118.700 0.030 0.000 2.353 265 N HA 0.152 4.889 4.740 -0.004 0.000 0.185 265 N C 0.377 175.906 175.510 0.032 0.000 1.098 265 N CA 0.165 53.261 53.050 0.076 0.000 0.872 265 N CB -0.080 38.507 38.487 0.166 0.000 0.970 265 N HN 0.177 nan 8.380 nan 0.000 0.467 266 A N 0.734 123.578 122.820 0.039 0.000 2.531 266 A HA 0.053 4.371 4.320 -0.004 0.000 0.236 266 A C 0.628 178.089 177.584 -0.204 0.000 1.062 266 A CA 0.144 52.057 52.037 -0.206 0.000 0.760 266 A CB 0.306 19.288 19.000 -0.031 0.000 0.995 266 A HN 0.042 nan 8.150 nan 0.000 0.501 267 D N 0.116 120.334 120.400 -0.303 0.000 2.346 267 D HA 0.105 4.742 4.640 -0.004 0.000 0.206 267 D C -0.114 176.114 176.300 -0.120 0.000 1.001 267 D CA 1.290 55.183 54.000 -0.178 0.000 0.871 267 D CB 0.386 41.075 40.800 -0.186 0.000 0.943 267 D HN 0.501 nan 8.370 nan 0.000 0.518 268 T N 0.735 115.209 114.554 -0.134 0.000 2.971 268 T HA 0.461 4.808 4.350 -0.004 0.000 0.304 268 T C -1.188 173.491 174.700 -0.035 0.000 1.038 268 T CA -0.582 61.478 62.100 -0.066 0.000 1.007 268 T CB 2.288 71.117 68.868 -0.065 0.000 1.055 268 T HN -0.169 nan 8.240 nan 0.000 0.451 269 L N 4.022 125.252 121.223 0.012 0.000 2.381 269 L HA 0.766 5.104 4.340 -0.004 0.000 0.274 269 L C -1.276 175.634 176.870 0.067 0.000 0.988 269 L CA -0.638 54.232 54.840 0.049 0.000 0.824 269 L CB 1.790 43.900 42.059 0.085 0.000 1.263 269 L HN 0.496 nan 8.230 nan 0.000 0.410 270 V N 6.387 126.349 119.914 0.079 0.000 2.334 270 V HA 0.384 4.502 4.120 -0.004 0.000 0.281 270 V C 0.030 176.185 176.094 0.102 0.000 1.016 270 V CA -0.578 61.781 62.300 0.098 0.000 0.832 270 V CB 1.232 33.144 31.823 0.147 0.000 0.999 270 V HN 0.561 nan 8.190 nan 0.000 0.439 271 L N 6.462 127.746 121.223 0.101 0.000 2.283 271 L HA 0.459 4.797 4.340 -0.004 0.000 0.287 271 L C -0.454 176.466 176.870 0.084 0.000 1.073 271 L CA -0.108 54.801 54.840 0.114 0.000 0.822 271 L CB 0.549 42.694 42.059 0.144 0.000 1.186 271 L HN 0.459 nan 8.230 nan 0.000 0.436 272 L N 3.928 125.199 121.223 0.079 0.000 2.295 272 L HA 0.404 4.741 4.340 -0.004 0.000 0.281 272 L C 0.945 177.847 176.870 0.054 0.000 1.018 272 L CA -0.494 54.377 54.840 0.051 0.000 0.841 272 L CB 1.376 43.462 42.059 0.045 0.000 1.218 272 L HN 0.887 nan 8.230 nan 0.000 0.424 273 G N 1.714 110.540 108.800 0.044 0.000 2.350 273 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.298 273 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.298 273 G C 0.050 175.002 174.900 0.086 0.000 1.037 273 G CA 0.759 45.886 45.100 0.044 0.000 1.074 273 G HN 0.600 nan 8.290 nan 0.000 0.511 274 T N -1.466 113.158 114.554 0.117 0.000 2.906 274 T HA 0.662 5.010 4.350 -0.004 0.000 0.295 274 T C 0.464 175.291 174.700 0.213 0.000 1.061 274 T CA -0.338 61.864 62.100 0.171 0.000 1.000 274 T CB 1.762 70.743 68.868 0.188 0.000 1.103 274 T HN 0.201 nan 8.240 nan 0.000 0.486 275 Q N 1.804 121.747 119.800 0.238 0.000 2.118 275 Q HA 0.275 4.613 4.340 -0.004 0.000 0.219 275 Q C -0.531 175.555 176.000 0.143 0.000 0.794 275 Q CA -0.471 55.483 55.803 0.252 0.000 1.035 275 Q CB 0.416 29.282 28.738 0.213 0.000 1.177 275 Q HN 0.715 nan 8.270 nan 0.000 0.478 276 F N 3.932 123.906 119.950 0.039 0.000 2.417 276 F HA -0.073 4.451 4.527 -0.004 0.000 0.412 276 F C -1.706 173.933 175.800 -0.269 0.000 0.964 276 F CA -0.650 57.300 58.000 -0.084 0.000 1.081 276 F CB 0.951 39.935 39.000 -0.028 0.000 0.909 276 F HN 0.089 nan 8.300 nan 0.000 0.522 277 P HA -0.024 nan 4.420 nan 0.000 0.257 277 P C -0.794 175.925 177.300 -0.969 0.000 1.241 277 P CA 0.516 62.758 63.100 -1.429 0.000 0.816 277 P CB 0.031 30.973 31.700 -1.263 0.000 1.150 278 Y N 0.922 120.809 120.300 -0.688 0.000 2.627 278 Y HA 0.315 4.862 4.550 -0.004 0.000 0.347 278 Y C 1.896 177.960 175.900 0.274 0.000 1.099 278 Y CA -0.397 57.597 58.100 -0.177 0.000 1.408 278 Y CB -0.131 38.196 38.460 -0.221 0.000 1.247 278 Y HN -0.230 nan 8.280 nan 0.000 0.506 279 R N 1.690 122.425 120.500 0.391 0.000 2.127 279 R HA -0.189 4.148 4.340 -0.004 0.000 0.238 279 R C 2.043 178.614 176.300 0.452 0.000 1.134 279 R CA 1.370 57.758 56.100 0.479 0.000 0.975 279 R CB -0.120 30.356 30.300 0.294 0.000 0.865 279 R HN 0.722 nan 8.270 nan 0.000 0.447 280 A N -0.229 122.780 122.820 0.316 0.000 2.168 280 A HA -0.035 4.283 4.320 -0.004 0.000 0.215 280 A C 1.293 178.885 177.584 0.014 0.000 1.152 280 A CA 0.689 52.790 52.037 0.107 0.000 0.716 280 A CB -0.287 18.683 19.000 -0.050 0.000 0.794 280 A HN 0.225 nan 8.150 nan 0.000 0.465 281 F N -1.969 118.151 119.950 0.283 0.000 2.797 281 F HA 0.213 4.738 4.527 -0.003 0.000 0.302 281 F C 0.259 176.093 175.800 0.056 0.000 1.130 281 F CA -0.121 58.006 58.000 0.212 0.000 1.387 281 F CB -0.156 39.030 39.000 0.310 0.000 1.107 281 F HN 0.139 nan 8.300 nan 0.000 0.577 282 Y N 1.880 122.358 120.300 0.298 0.000 2.301 282 Y HA 0.276 4.824 4.550 -0.004 0.000 0.325 282 Y C -1.711 174.236 175.900 0.078 0.000 1.203 282 Y CA -3.108 55.095 58.100 0.172 0.000 1.255 282 Y CB -0.141 38.426 38.460 0.179 0.000 1.232 282 Y HN -0.208 nan 8.280 nan 0.000 0.501 283 P HA -0.028 nan 4.420 nan 0.000 0.269 283 P C 0.518 177.874 177.300 0.093 0.000 1.209 283 P CA 0.055 63.210 63.100 0.091 0.000 0.776 283 P CB 1.042 32.774 31.700 0.054 0.000 0.876 284 T N -2.083 112.503 114.554 0.054 0.000 3.014 284 T HA -0.058 4.290 4.350 -0.004 0.000 0.263 284 T C 0.643 175.359 174.700 0.026 0.000 1.078 284 T CA 0.881 63.007 62.100 0.045 0.000 1.135 284 T CB -0.512 68.376 68.868 0.033 0.000 0.895 284 T HN 0.420 nan 8.240 nan 0.000 0.480 285 D N 0.930 121.340 120.400 0.016 0.000 2.501 285 D HA 0.516 5.154 4.640 -0.004 0.000 0.224 285 D C 0.370 176.667 176.300 -0.005 0.000 1.202 285 D CA -0.457 53.545 54.000 0.003 0.000 0.829 285 D CB 0.003 40.800 40.800 -0.004 0.000 1.023 285 D HN 0.586 nan 8.370 nan 0.000 0.499 286 A N 0.114 122.935 122.820 0.002 0.000 2.288 286 A HA 0.642 4.959 4.320 -0.004 0.000 0.328 286 A C -0.215 177.367 177.584 -0.004 0.000 1.123 286 A CA -0.791 51.241 52.037 -0.009 0.000 0.861 286 A CB 1.196 20.192 19.000 -0.007 0.000 1.272 286 A HN -0.028 nan 8.150 nan 0.000 0.490 287 K N 0.393 120.787 120.400 -0.011 0.000 2.258 287 K HA 0.559 4.877 4.320 -0.004 0.000 0.284 287 K C -1.158 175.447 176.600 0.007 0.000 1.051 287 K CA 0.396 56.680 56.287 -0.004 0.000 0.923 287 K CB 0.294 32.790 32.500 -0.007 0.000 1.046 287 K HN 0.501 nan 8.250 nan 0.000 0.474 288 I N 5.742 126.318 120.570 0.009 0.000 2.406 288 I HA 0.372 4.540 4.170 -0.004 0.000 0.290 288 I C -0.511 175.615 176.117 0.015 0.000 0.999 288 I CA -0.766 60.545 61.300 0.018 0.000 1.124 288 I CB 1.436 39.439 38.000 0.006 0.000 1.289 288 I HN 0.424 nan 8.210 nan 0.000 0.441 289 I N 5.719 126.308 120.570 0.031 0.000 2.433 289 I HA 0.394 4.562 4.170 -0.004 0.000 0.292 289 I C -0.454 175.685 176.117 0.037 0.000 1.001 289 I CA -0.451 60.867 61.300 0.030 0.000 1.119 289 I CB 1.943 39.969 38.000 0.043 0.000 1.289 289 I HN 0.563 nan 8.210 nan 0.000 0.438 290 Q N 6.629 126.443 119.800 0.023 0.000 2.323 290 Q HA 0.648 4.986 4.340 -0.004 0.000 0.271 290 Q C -1.741 174.266 176.000 0.012 0.000 1.048 290 Q CA -0.566 55.253 55.803 0.027 0.000 0.792 290 Q CB 2.249 30.999 28.738 0.021 0.000 1.280 290 Q HN 0.609 nan 8.270 nan 0.000 0.441 291 I N 3.160 123.737 120.570 0.012 0.000 2.406 291 I HA 0.519 4.686 4.170 -0.004 0.000 0.290 291 I C -0.803 175.312 176.117 -0.003 0.000 0.999 291 I CA -0.624 60.672 61.300 -0.008 0.000 1.124 291 I CB 1.754 39.736 38.000 -0.031 0.000 1.289 291 I HN 0.621 nan 8.210 nan 0.000 0.441 292 D N 4.857 125.251 120.400 -0.010 0.000 2.654 292 D HA 0.318 4.956 4.640 -0.004 0.000 0.231 292 D C 0.348 176.634 176.300 -0.023 0.000 1.239 292 D CA -0.464 53.529 54.000 -0.011 0.000 0.790 292 D CB 2.567 43.367 40.800 0.001 0.000 1.480 292 D HN 0.529 nan 8.370 nan 0.000 0.442 293 I N -0.461 120.090 120.570 -0.032 0.000 3.251 293 I HA 0.189 4.356 4.170 -0.004 0.000 0.277 293 I C 0.696 176.792 176.117 -0.034 0.000 1.268 293 I CA 0.100 61.380 61.300 -0.034 0.000 1.449 293 I CB -0.126 37.850 38.000 -0.040 0.000 1.083 293 I HN -0.036 nan 8.210 nan 0.000 0.464 294 N N 1.824 120.502 118.700 -0.036 0.000 2.476 294 N HA 0.302 5.039 4.740 -0.004 0.000 0.257 294 N C -1.985 173.514 175.510 -0.019 0.000 0.970 294 N CA -2.528 50.503 53.050 -0.033 0.000 0.938 294 N CB 1.742 40.197 38.487 -0.053 0.000 1.144 294 N HN -0.205 nan 8.380 nan 0.000 0.500 295 P HA -0.100 nan 4.420 nan 0.000 0.217 295 P C 0.681 177.974 177.300 -0.011 0.000 1.148 295 P CA 1.097 64.191 63.100 -0.012 0.000 0.828 295 P CB 0.268 31.963 31.700 -0.009 0.000 0.783 296 A N -1.056 121.761 122.820 -0.006 0.000 2.121 296 A HA -0.085 4.232 4.320 -0.004 0.000 0.218 296 A C 2.170 179.747 177.584 -0.011 0.000 1.154 296 A CA 1.551 53.586 52.037 -0.004 0.000 0.679 296 A CB -1.098 17.911 19.000 0.015 0.000 0.795 296 A HN 0.135 nan 8.150 nan 0.000 0.458 297 S N -0.579 115.118 115.700 -0.004 0.000 2.501 297 S HA 0.216 4.684 4.470 -0.004 0.000 0.220 297 S C 0.595 175.191 174.600 -0.007 0.000 0.997 297 S CA -0.128 58.079 58.200 0.011 0.000 0.919 297 S CB -0.184 63.035 63.200 0.032 0.000 0.778 297 S HN 0.506 nan 8.310 nan 0.000 0.523 298 I N 2.212 122.771 120.570 -0.019 0.000 2.421 298 I HA 0.263 4.430 4.170 -0.004 0.000 0.291 298 I C 1.269 177.356 176.117 -0.049 0.000 1.089 298 I CA 0.076 61.362 61.300 -0.023 0.000 1.354 298 I CB 0.290 38.278 38.000 -0.019 0.000 1.413 298 I HN 0.360 nan 8.210 nan 0.000 0.513 299 G N 4.505 113.266 108.800 -0.065 0.000 2.143 299 G HA2 -0.295 3.663 3.960 -0.004 0.000 0.249 299 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.249 299 G C 0.958 175.769 174.900 -0.149 0.000 0.981 299 G CA 0.277 45.320 45.100 -0.094 0.000 0.665 299 G HN 0.778 nan 8.290 nan 0.000 0.528 300 A N -0.515 122.180 122.820 -0.208 0.000 2.014 300 A HA 0.225 4.543 4.320 -0.004 0.000 0.218 300 A C 1.554 178.713 177.584 -0.708 0.000 1.163 300 A CA 1.860 53.625 52.037 -0.453 0.000 0.652 300 A CB -0.215 18.465 19.000 -0.533 0.000 0.808 300 A HN 0.703 nan 8.150 nan 0.000 0.449 301 H N -1.436 117.606 119.070 -0.047 0.000 2.885 301 H HA 0.281 4.835 4.556 -0.004 0.000 0.254 301 H C -0.290 174.896 175.328 -0.238 0.000 1.185 301 H CA 0.616 56.641 56.048 -0.040 0.000 1.029 301 H CB 0.140 29.963 29.762 0.101 0.000 1.743 301 H HN 0.554 nan 8.280 nan 0.000 0.632 302 S N 0.223 115.782 115.700 -0.235 0.000 2.595 302 S HA 0.353 4.820 4.470 -0.004 0.000 0.270 302 S C -0.783 173.712 174.600 -0.176 0.000 1.145 302 S CA -1.185 56.821 58.200 -0.322 0.000 0.825 302 S CB 2.563 65.318 63.200 -0.741 0.000 1.107 302 S HN 0.304 nan 8.310 nan 0.000 0.461 303 K N 0.222 120.551 120.400 -0.119 0.000 2.230 303 K HA 0.629 4.947 4.320 -0.004 0.000 0.253 303 K C -0.871 175.683 176.600 -0.077 0.000 1.008 303 K CA -0.626 55.616 56.287 -0.075 0.000 0.910 303 K CB 0.373 32.848 32.500 -0.043 0.000 0.994 303 K HN 0.466 nan 8.250 nan 0.000 0.495 304 V N 2.169 122.053 119.914 -0.051 0.000 2.524 304 V HA 0.067 4.184 4.120 -0.004 0.000 0.297 304 V C -0.307 175.774 176.094 -0.022 0.000 1.035 304 V CA -0.706 61.572 62.300 -0.037 0.000 0.867 304 V CB 1.556 33.357 31.823 -0.036 0.000 1.004 304 V HN 0.940 nan 8.190 nan 0.000 0.426 305 D N 3.388 123.780 120.400 -0.014 0.000 2.240 305 D HA 0.118 4.755 4.640 -0.004 0.000 0.206 305 D C 0.435 176.732 176.300 -0.004 0.000 0.963 305 D CA 0.993 54.988 54.000 -0.008 0.000 0.863 305 D CB 0.883 41.681 40.800 -0.004 0.000 0.973 305 D HN 0.422 nan 8.370 nan 0.000 0.501 306 M N 0.617 120.217 119.600 -0.001 0.000 2.271 306 M HA 0.466 4.943 4.480 -0.004 0.000 0.285 306 M C -2.172 174.128 176.300 -0.001 0.000 1.059 306 M CA -0.425 54.875 55.300 0.001 0.000 0.940 306 M CB 2.505 35.109 32.600 0.008 0.000 1.636 306 M HN -0.195 nan 8.290 nan 0.000 0.460 307 A N 4.927 127.744 122.820 -0.005 0.000 2.342 307 A HA 0.897 5.214 4.320 -0.004 0.000 0.323 307 A C -1.817 175.761 177.584 -0.009 0.000 1.125 307 A CA -0.573 51.459 52.037 -0.007 0.000 0.785 307 A CB 1.155 20.148 19.000 -0.011 0.000 1.221 307 A HN 0.743 nan 8.150 nan 0.000 0.463 308 L N 1.885 123.101 121.223 -0.011 0.000 2.431 308 L HA 0.506 4.843 4.340 -0.004 0.000 0.266 308 L C -0.528 176.331 176.870 -0.020 0.000 0.978 308 L CA -0.489 54.341 54.840 -0.017 0.000 0.822 308 L CB 2.117 44.162 42.059 -0.023 0.000 1.310 308 L HN 0.402 nan 8.230 nan 0.000 0.409 309 V N 1.937 121.839 119.914 -0.020 0.000 2.383 309 V HA 0.928 5.046 4.120 -0.004 0.000 0.275 309 V C 0.510 176.588 176.094 -0.027 0.000 1.036 309 V CA -0.087 62.200 62.300 -0.022 0.000 0.889 309 V CB 0.782 32.593 31.823 -0.019 0.000 0.985 309 V HN 0.910 nan 8.190 nan 0.000 0.459 310 G N 3.396 112.178 108.800 -0.031 0.000 2.519 310 G HA2 0.461 4.419 3.960 -0.004 0.000 0.292 310 G HA3 0.461 4.419 3.960 -0.004 0.000 0.292 310 G C -1.719 173.158 174.900 -0.038 0.000 1.507 310 G CA -0.772 44.306 45.100 -0.036 0.000 0.806 310 G HN 0.760 nan 8.290 nan 0.000 0.523 311 D N 0.237 120.614 120.400 -0.038 0.000 2.304 311 D HA 0.310 4.948 4.640 -0.004 0.000 0.250 311 D C 1.477 177.747 176.300 -0.050 0.000 1.107 311 D CA -0.698 53.278 54.000 -0.039 0.000 0.885 311 D CB 0.663 41.444 40.800 -0.031 0.000 1.192 311 D HN 0.094 nan 8.370 nan 0.000 0.436 312 I N 3.082 123.622 120.570 -0.050 0.000 2.179 312 I HA -0.184 3.984 4.170 -0.004 0.000 0.242 312 I C 2.199 178.272 176.117 -0.074 0.000 1.088 312 I CA 1.325 62.585 61.300 -0.066 0.000 1.357 312 I CB -1.163 36.806 38.000 -0.052 0.000 1.051 312 I HN 0.711 nan 8.210 nan 0.000 0.409 313 K N 1.145 121.514 120.400 -0.051 0.000 2.009 313 K HA -0.206 4.112 4.320 -0.004 0.000 0.210 313 K C 2.347 178.917 176.600 -0.050 0.000 1.049 313 K CA 2.326 58.588 56.287 -0.042 0.000 0.929 313 K CB 0.002 32.490 32.500 -0.021 0.000 0.714 313 K HN 0.399 nan 8.250 nan 0.000 0.440 314 S N -0.631 115.041 115.700 -0.045 0.000 2.436 314 S HA -0.061 4.407 4.470 -0.004 0.000 0.228 314 S C 1.873 176.435 174.600 -0.063 0.000 1.014 314 S CA 1.331 59.504 58.200 -0.044 0.000 0.950 314 S CB -0.316 62.865 63.200 -0.031 0.000 0.784 314 S HN 0.305 nan 8.310 nan 0.000 0.504 315 T N 3.459 117.965 114.554 -0.079 0.000 2.674 315 T HA 0.080 4.428 4.350 -0.004 0.000 0.265 315 T C 1.731 176.340 174.700 -0.152 0.000 1.039 315 T CA 1.585 63.622 62.100 -0.105 0.000 1.150 315 T CB -0.574 68.227 68.868 -0.112 0.000 0.864 315 T HN 0.319 nan 8.240 nan 0.000 0.427 316 L N 0.241 121.351 121.223 -0.187 0.000 2.083 316 L HA -0.066 4.271 4.340 -0.004 0.000 0.209 316 L C 2.912 179.692 176.870 -0.150 0.000 1.083 316 L CA 1.290 55.977 54.840 -0.256 0.000 0.752 316 L CB -0.497 41.400 42.059 -0.270 0.000 0.899 316 L HN 0.161 nan 8.230 nan 0.000 0.433 317 R N -0.126 120.318 120.500 -0.093 0.000 2.096 317 R HA -0.131 4.206 4.340 -0.004 0.000 0.235 317 R C 2.372 178.642 176.300 -0.050 0.000 1.127 317 R CA 1.406 57.474 56.100 -0.055 0.000 0.968 317 R CB -0.320 29.959 30.300 -0.036 0.000 0.861 317 R HN 0.358 nan 8.270 nan 0.000 0.440 318 A N 0.373 123.157 122.820 -0.060 0.000 2.016 318 A HA -0.068 4.250 4.320 -0.004 0.000 0.217 318 A C 1.922 179.474 177.584 -0.053 0.000 1.162 318 A CA 0.628 52.636 52.037 -0.048 0.000 0.662 318 A CB -0.162 18.810 19.000 -0.046 0.000 0.812 318 A HN 0.223 nan 8.150 nan 0.000 0.450 319 L N -0.409 120.762 121.223 -0.087 0.000 2.095 319 L HA 0.069 4.406 4.340 -0.004 0.000 0.204 319 L C 2.179 179.024 176.870 -0.042 0.000 1.080 319 L CA 1.334 56.121 54.840 -0.087 0.000 0.759 319 L CB -0.532 41.419 42.059 -0.181 0.000 0.914 319 L HN 0.355 nan 8.230 nan 0.000 0.439 320 L N 0.087 121.284 121.223 -0.043 0.000 2.021 320 L HA -0.225 4.113 4.340 -0.004 0.000 0.215 320 L C -0.321 176.563 176.870 0.024 0.000 1.074 320 L CA 1.828 56.682 54.840 0.023 0.000 0.760 320 L CB -1.851 40.221 42.059 0.021 0.000 0.889 320 L HN 0.290 nan 8.230 nan 0.000 0.433 321 P HA -0.110 nan 4.420 nan 0.000 0.226 321 P C 1.577 178.880 177.300 0.005 0.000 1.153 321 P CA 1.166 64.269 63.100 0.005 0.000 0.777 321 P CB 0.075 31.774 31.700 -0.001 0.000 0.794 322 L N -2.069 119.157 121.223 0.005 0.000 2.446 322 L HA 0.063 4.401 4.340 -0.004 0.000 0.219 322 L C 0.651 177.527 176.870 0.010 0.000 1.116 322 L CA 0.160 55.002 54.840 0.004 0.000 0.844 322 L CB -0.141 41.919 42.059 0.000 0.000 0.970 322 L HN -0.241 nan 8.230 nan 0.000 0.457 323 V N 0.810 120.741 119.914 0.027 0.000 2.432 323 V HA 0.103 4.220 4.120 -0.004 0.000 0.275 323 V C 0.374 176.472 176.094 0.007 0.000 1.043 323 V CA -0.540 61.782 62.300 0.037 0.000 0.925 323 V CB 1.390 33.282 31.823 0.115 0.000 0.985 323 V HN 0.152 nan 8.190 nan 0.000 0.466 324 E N 3.346 123.532 120.200 -0.023 0.000 2.354 324 E HA 0.145 4.492 4.350 -0.004 0.000 0.269 324 E C 0.053 176.625 176.600 -0.047 0.000 1.036 324 E CA -0.330 56.047 56.400 -0.039 0.000 0.876 324 E CB 0.784 30.446 29.700 -0.064 0.000 1.009 324 E HN 0.678 nan 8.360 nan 0.000 0.416 325 E N 3.214 123.389 120.200 -0.041 0.000 2.376 325 E HA -0.009 4.339 4.350 -0.004 0.000 0.266 325 E C -0.675 175.890 176.600 -0.059 0.000 1.009 325 E CA 0.131 56.502 56.400 -0.049 0.000 0.902 325 E CB 0.574 30.254 29.700 -0.033 0.000 0.972 325 E HN 0.240 nan 8.360 nan 0.000 0.439 326 K N 2.265 122.622 120.400 -0.072 0.000 2.156 326 K HA 0.318 4.636 4.320 -0.004 0.000 0.271 326 K C 0.148 176.720 176.600 -0.046 0.000 0.995 326 K CA -0.298 55.949 56.287 -0.066 0.000 0.890 326 K CB 1.847 34.299 32.500 -0.081 0.000 1.073 326 K HN 0.462 nan 8.250 nan 0.000 0.454 327 A N 1.673 124.473 122.820 -0.033 0.000 2.030 327 A HA -0.073 4.245 4.320 -0.004 0.000 0.215 327 A C 0.597 178.176 177.584 -0.009 0.000 1.164 327 A CA 0.652 52.679 52.037 -0.018 0.000 0.697 327 A CB -0.124 18.868 19.000 -0.013 0.000 0.827 327 A HN 0.757 nan 8.150 nan 0.000 0.457 328 D N 0.735 121.128 120.400 -0.012 0.000 2.338 328 D HA 0.206 4.844 4.640 -0.004 0.000 0.255 328 D C 0.842 177.152 176.300 0.016 0.000 1.237 328 D CA -0.139 53.862 54.000 0.003 0.000 0.883 328 D CB 0.366 41.165 40.800 -0.001 0.000 1.087 328 D HN 0.466 nan 8.370 nan 0.000 0.485 329 R N 2.286 122.804 120.500 0.030 0.000 2.596 329 R HA 0.269 4.606 4.340 -0.004 0.000 0.369 329 R C 1.003 177.339 176.300 0.059 0.000 1.042 329 R CA -0.565 55.561 56.100 0.044 0.000 1.120 329 R CB 0.205 30.526 30.300 0.036 0.000 1.353 329 R HN 0.116 nan 8.270 nan 0.000 0.564 330 K N 0.601 121.043 120.400 0.071 0.000 2.032 330 K HA -0.122 4.195 4.320 -0.004 0.000 0.209 330 K C 1.323 177.991 176.600 0.114 0.000 1.048 330 K CA 1.813 58.146 56.287 0.078 0.000 0.927 330 K CB -0.234 32.312 32.500 0.077 0.000 0.712 330 K HN 0.088 nan 8.250 nan 0.000 0.441 331 F N 1.728 121.673 119.950 -0.009 0.000 2.102 331 F HA -0.193 4.332 4.527 -0.004 0.000 0.298 331 F C 1.954 177.754 175.800 -0.001 0.000 1.105 331 F CA 1.059 59.053 58.000 -0.010 0.000 1.239 331 F CB -0.474 38.512 39.000 -0.023 0.000 0.991 331 F HN -0.065 nan 8.300 nan 0.000 0.474 332 L N 0.710 121.917 121.223 -0.025 0.000 2.012 332 L HA -0.221 4.117 4.340 -0.004 0.000 0.210 332 L C 1.949 178.762 176.870 -0.095 0.000 1.073 332 L CA 2.231 57.013 54.840 -0.098 0.000 0.748 332 L CB -1.268 40.808 42.059 0.029 0.000 0.891 332 L HN 0.053 nan 8.230 nan 0.000 0.431 333 D N -0.467 119.911 120.400 -0.035 0.000 2.144 333 D HA -0.199 4.439 4.640 -0.004 0.000 0.199 333 D C 2.149 178.424 176.300 -0.041 0.000 0.984 333 D CA 1.238 55.225 54.000 -0.022 0.000 0.834 333 D CB -0.018 40.784 40.800 0.003 0.000 0.955 333 D HN 0.258 nan 8.370 nan 0.000 0.465 334 K N 1.111 121.470 120.400 -0.068 0.000 2.057 334 K HA 0.008 4.326 4.320 -0.004 0.000 0.206 334 K C 1.823 178.360 176.600 -0.105 0.000 1.050 334 K CA 1.372 57.618 56.287 -0.068 0.000 0.935 334 K CB -0.486 31.983 32.500 -0.053 0.000 0.715 334 K HN -0.003 nan 8.250 nan 0.000 0.439 335 A N 0.761 123.442 122.820 -0.231 0.000 1.908 335 A HA -0.117 4.201 4.320 -0.004 0.000 0.218 335 A C 2.215 179.772 177.584 -0.045 0.000 1.181 335 A CA 1.662 53.575 52.037 -0.207 0.000 0.627 335 A CB -0.736 18.035 19.000 -0.383 0.000 0.818 335 A HN 0.332 nan 8.150 nan 0.000 0.445 336 L N -1.087 120.114 121.223 -0.035 0.000 2.093 336 L HA -0.181 4.157 4.340 -0.004 0.000 0.208 336 L C 2.642 179.574 176.870 0.103 0.000 1.085 336 L CA 1.690 56.559 54.840 0.049 0.000 0.755 336 L CB -0.435 41.631 42.059 0.011 0.000 0.904 336 L HN 0.568 nan 8.230 nan 0.000 0.435 337 E N 0.150 120.378 120.200 0.048 0.000 2.072 337 E HA -0.229 4.119 4.350 -0.004 0.000 0.191 337 E C 1.651 178.288 176.600 0.063 0.000 0.985 337 E CA 1.176 57.603 56.400 0.045 0.000 0.801 337 E CB 0.183 29.895 29.700 0.020 0.000 0.750 337 E HN 0.369 nan 8.360 nan 0.000 0.452 338 D N -0.369 120.076 120.400 0.075 0.000 2.123 338 D HA -0.189 4.448 4.640 -0.004 0.000 0.196 338 D C 1.604 177.995 176.300 0.151 0.000 0.992 338 D CA 0.873 54.940 54.000 0.112 0.000 0.833 338 D CB -0.345 40.533 40.800 0.131 0.000 0.954 338 D HN 0.267 nan 8.370 nan 0.000 0.455 339 Y N 1.528 121.855 120.300 0.046 0.000 2.145 339 Y HA -0.157 4.391 4.550 -0.004 0.000 0.286 339 Y C 2.365 178.295 175.900 0.050 0.000 1.145 339 Y CA 1.598 59.742 58.100 0.074 0.000 1.148 339 Y CB -0.174 38.317 38.460 0.053 0.000 0.981 339 Y HN -0.182 nan 8.280 nan 0.000 0.507 340 R N 0.120 120.593 120.500 -0.044 0.000 2.091 340 R HA -0.189 4.149 4.340 -0.004 0.000 0.238 340 R C 1.842 178.055 176.300 -0.145 0.000 1.136 340 R CA 1.815 57.834 56.100 -0.136 0.000 0.959 340 R CB -0.313 29.973 30.300 -0.024 0.000 0.856 340 R HN 0.417 nan 8.270 nan 0.000 0.437 341 D N -0.055 120.306 120.400 -0.065 0.000 2.097 341 D HA -0.124 4.513 4.640 -0.004 0.000 0.195 341 D C 1.753 178.007 176.300 -0.077 0.000 0.989 341 D CA 1.510 55.483 54.000 -0.046 0.000 0.827 341 D CB -0.296 40.509 40.800 0.009 0.000 0.966 341 D HN 0.273 nan 8.370 nan 0.000 0.456 342 A N 1.257 124.033 122.820 -0.074 0.000 1.877 342 A HA -0.175 4.143 4.320 -0.004 0.000 0.216 342 A C 2.196 179.615 177.584 -0.274 0.000 1.186 342 A CA 1.143 53.129 52.037 -0.086 0.000 0.620 342 A CB -0.335 18.730 19.000 0.108 0.000 0.822 342 A HN 0.034 nan 8.150 nan 0.000 0.443 343 R N -0.282 119.961 120.500 -0.429 0.000 2.105 343 R HA -0.147 4.190 4.340 -0.004 0.000 0.239 343 R C 2.277 178.418 176.300 -0.266 0.000 1.135 343 R CA 1.714 57.539 56.100 -0.458 0.000 0.967 343 R CB -0.443 29.512 30.300 -0.575 0.000 0.861 343 R HN 0.698 nan 8.270 nan 0.000 0.442 344 K N -0.119 120.163 120.400 -0.198 0.000 2.097 344 K HA -0.110 4.208 4.320 -0.004 0.000 0.206 344 K C 2.018 178.562 176.600 -0.094 0.000 1.049 344 K CA 1.618 57.834 56.287 -0.119 0.000 0.933 344 K CB -0.306 32.141 32.500 -0.089 0.000 0.717 344 K HN 0.217 nan 8.250 nan 0.000 0.442 345 G N 1.318 110.057 108.800 -0.101 0.000 2.418 345 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.217 345 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.217 345 G C 1.345 176.205 174.900 -0.066 0.000 1.158 345 G CA 0.443 45.501 45.100 -0.070 0.000 0.771 345 G HN 0.157 nan 8.290 nan 0.000 0.545 346 L N 1.302 122.449 121.223 -0.127 0.000 2.042 346 L HA -0.054 4.284 4.340 -0.004 0.000 0.210 346 L C 2.313 179.238 176.870 0.092 0.000 1.076 346 L CA 1.632 56.416 54.840 -0.092 0.000 0.749 346 L CB -0.791 41.036 42.059 -0.386 0.000 0.893 346 L HN 0.143 nan 8.230 nan 0.000 0.432 347 D N -0.716 119.694 120.400 0.016 0.000 2.178 347 D HA -0.144 4.493 4.640 -0.004 0.000 0.202 347 D C 1.751 178.062 176.300 0.019 0.000 0.974 347 D CA 0.839 54.870 54.000 0.053 0.000 0.841 347 D CB -0.095 40.701 40.800 -0.007 0.000 0.953 347 D HN 0.306 nan 8.370 nan 0.000 0.478 348 D N -0.044 120.348 120.400 -0.013 0.000 2.219 348 D HA -0.043 4.595 4.640 -0.004 0.000 0.205 348 D C 2.067 178.331 176.300 -0.059 0.000 0.970 348 D CA 0.287 54.265 54.000 -0.036 0.000 0.851 348 D CB -0.010 40.765 40.800 -0.042 0.000 0.943 348 D HN 0.263 nan 8.370 nan 0.000 0.488 349 L N 0.058 121.251 121.223 -0.051 0.000 2.395 349 L HA 0.070 4.408 4.340 -0.004 0.000 0.218 349 L C 1.330 178.099 176.870 -0.169 0.000 1.130 349 L CA 0.238 54.998 54.840 -0.132 0.000 0.826 349 L CB -0.001 42.015 42.059 -0.071 0.000 0.941 349 L HN -0.111 nan 8.230 nan 0.000 0.451 350 A N 0.237 123.002 122.820 -0.092 0.000 3.282 350 A HA 0.280 4.597 4.320 -0.004 0.000 0.287 350 A C 0.085 177.699 177.584 0.050 0.000 1.366 350 A CA -0.291 51.688 52.037 -0.095 0.000 1.069 350 A CB -0.340 18.544 19.000 -0.194 0.000 1.109 350 A HN -0.039 nan 8.150 nan 0.000 0.638 351 K N 1.303 121.683 120.400 -0.034 0.000 2.267 351 K HA 0.517 4.835 4.320 -0.004 0.000 0.246 351 K C -3.028 173.253 176.600 -0.532 0.000 0.954 351 K CA -2.142 54.039 56.287 -0.177 0.000 0.824 351 K CB 1.966 34.400 32.500 -0.109 0.000 1.167 351 K HN 0.165 nan 8.250 nan 0.000 0.431 352 P HA 0.118 nan 4.420 nan 0.000 0.272 352 P C -0.503 176.534 177.300 -0.438 0.000 1.230 352 P CA -0.170 62.352 63.100 -0.963 0.000 0.788 352 P CB 1.052 32.314 31.700 -0.730 0.000 0.949 353 S N -0.275 115.201 115.700 -0.373 0.000 2.596 353 S HA 0.241 4.709 4.470 -0.004 0.000 0.270 353 S C 0.378 174.853 174.600 -0.208 0.000 1.155 353 S CA -0.485 57.566 58.200 -0.249 0.000 0.827 353 S CB 1.306 64.345 63.200 -0.268 0.000 1.130 353 S HN 0.357 nan 8.310 nan 0.000 0.467 354 E N 0.525 120.636 120.200 -0.148 0.000 2.400 354 E HA 0.148 4.496 4.350 -0.004 0.000 0.195 354 E C 1.091 177.621 176.600 -0.117 0.000 1.012 354 E CA 0.244 56.574 56.400 -0.117 0.000 0.875 354 E CB 0.184 29.834 29.700 -0.084 0.000 0.859 354 E HN 0.357 nan 8.360 nan 0.000 0.498 355 K N 0.444 120.763 120.400 -0.134 0.000 2.001 355 K HA 0.079 4.397 4.320 -0.004 0.000 0.208 355 K C 0.103 176.620 176.600 -0.140 0.000 1.048 355 K CA 1.091 57.307 56.287 -0.118 0.000 0.932 355 K CB 0.318 32.755 32.500 -0.104 0.000 0.715 355 K HN 0.102 nan 8.250 nan 0.000 0.437 356 A N -0.881 121.806 122.820 -0.222 0.000 2.549 356 A HA 0.416 4.734 4.320 -0.004 0.000 0.291 356 A C -1.499 175.888 177.584 -0.329 0.000 1.034 356 A CA -0.869 51.044 52.037 -0.207 0.000 0.655 356 A CB 0.430 19.342 19.000 -0.147 0.000 1.299 356 A HN 0.058 nan 8.150 nan 0.000 0.427 357 I N 3.009 123.447 120.570 -0.220 0.000 2.312 357 I HA 0.238 4.406 4.170 -0.004 0.000 0.291 357 I C -0.219 175.787 176.117 -0.186 0.000 1.031 357 I CA -0.546 60.634 61.300 -0.200 0.000 1.293 357 I CB 0.625 38.569 38.000 -0.094 0.000 1.403 357 I HN 0.507 nan 8.210 nan 0.000 0.484 358 H N 8.638 127.658 119.070 -0.084 0.000 2.899 358 H HA 0.077 4.631 4.556 -0.004 0.000 0.303 358 H C -1.471 173.732 175.328 -0.207 0.000 1.042 358 H CA -2.051 53.911 56.048 -0.144 0.000 1.479 358 H CB 0.551 30.211 29.762 -0.170 0.000 1.493 358 H HN 0.421 nan 8.280 nan 0.000 0.534 359 P HA -0.173 nan 4.420 nan 0.000 0.219 359 P C 1.222 178.158 177.300 -0.606 0.000 1.146 359 P CA 1.116 64.041 63.100 -0.292 0.000 0.808 359 P CB 0.427 31.990 31.700 -0.229 0.000 0.779 360 Q N -1.013 118.271 119.800 -0.860 0.000 2.172 360 Q HA -0.185 4.152 4.340 -0.004 0.000 0.200 360 Q C 2.190 177.758 176.000 -0.720 0.000 0.964 360 Q CA 1.100 56.279 55.803 -1.040 0.000 0.855 360 Q CB -1.604 26.462 28.738 -1.119 0.000 0.918 360 Q HN 0.234 nan 8.270 nan 0.000 0.444 361 Y N 2.269 122.292 120.300 -0.463 0.000 2.128 361 Y HA -0.236 4.312 4.550 -0.003 0.000 0.284 361 Y C 2.234 178.002 175.900 -0.220 0.000 1.154 361 Y CA 1.505 59.434 58.100 -0.284 0.000 1.149 361 Y CB -0.469 37.894 38.460 -0.161 0.000 0.976 361 Y HN 0.154 nan 8.280 nan 0.000 0.505 362 L N 0.789 121.841 121.223 -0.284 0.000 2.012 362 L HA -0.122 4.216 4.340 -0.004 0.000 0.210 362 L C 2.419 179.179 176.870 -0.183 0.000 1.073 362 L CA 2.344 56.986 54.840 -0.331 0.000 0.748 362 L CB -1.407 40.428 42.059 -0.373 0.000 0.891 362 L HN 0.261 nan 8.230 nan 0.000 0.431 363 A N -1.073 121.714 122.820 -0.054 0.000 1.902 363 A HA -0.278 4.039 4.320 -0.004 0.000 0.217 363 A C 2.337 179.929 177.584 0.013 0.000 1.181 363 A CA 1.717 53.826 52.037 0.120 0.000 0.623 363 A CB -0.775 18.356 19.000 0.219 0.000 0.818 363 A HN 0.689 nan 8.150 nan 0.000 0.443 364 Q N -1.043 118.666 119.800 -0.152 0.000 2.135 364 Q HA -0.243 4.094 4.340 -0.004 0.000 0.204 364 Q C 1.994 177.948 176.000 -0.077 0.000 0.981 364 Q CA 1.694 57.447 55.803 -0.083 0.000 0.856 364 Q CB -0.116 28.533 28.738 -0.149 0.000 0.902 364 Q HN 0.641 nan 8.270 nan 0.000 0.425 365 Q N 0.081 119.774 119.800 -0.178 0.000 2.187 365 Q HA -0.031 4.306 4.340 -0.004 0.000 0.199 365 Q C 2.164 178.267 176.000 0.172 0.000 0.957 365 Q CA 0.728 56.482 55.803 -0.082 0.000 0.857 365 Q CB -0.077 28.525 28.738 -0.226 0.000 0.929 365 Q HN 0.504 nan 8.270 nan 0.000 0.453 366 I N 0.476 121.144 120.570 0.164 0.000 2.163 366 I HA -0.298 3.870 4.170 -0.004 0.000 0.243 366 I C 2.519 178.842 176.117 0.344 0.000 1.085 366 I CA 1.321 62.829 61.300 0.346 0.000 1.347 366 I CB -0.336 37.862 38.000 0.329 0.000 1.044 366 I HN 0.138 nan 8.210 nan 0.000 0.408 367 S N -0.382 115.419 115.700 0.168 0.000 2.382 367 S HA -0.290 4.178 4.470 -0.004 0.000 0.228 367 S C 2.111 176.790 174.600 0.132 0.000 1.027 367 S CA 1.707 59.970 58.200 0.106 0.000 0.991 367 S CB -0.371 62.843 63.200 0.024 0.000 0.823 367 S HN 0.555 nan 8.310 nan 0.000 0.469 368 H N -0.500 118.545 119.070 -0.043 0.000 2.357 368 H HA 0.075 4.629 4.556 -0.003 0.000 0.301 368 H C 1.244 176.448 175.328 -0.205 0.000 1.082 368 H CA 2.071 57.988 56.048 -0.218 0.000 1.342 368 H CB -0.285 29.193 29.762 -0.474 0.000 1.389 368 H HN 0.494 nan 8.280 nan 0.000 0.511 369 F N 0.038 120.063 119.950 0.125 0.000 2.714 369 F HA 0.415 4.940 4.527 -0.004 0.000 0.294 369 F C 1.584 177.535 175.800 0.251 0.000 1.120 369 F CA 0.368 58.453 58.000 0.142 0.000 1.398 369 F CB -0.340 38.801 39.000 0.235 0.000 1.120 369 F HN 0.180 nan 8.300 nan 0.000 0.589 370 A N 0.794 123.835 122.820 0.368 0.000 2.346 370 A HA 0.595 4.912 4.320 -0.004 0.000 0.252 370 A C 0.680 178.233 177.584 -0.052 0.000 1.089 370 A CA -0.111 51.908 52.037 -0.030 0.000 0.797 370 A CB -0.213 18.839 19.000 0.087 0.000 1.047 370 A HN 0.238 nan 8.150 nan 0.000 0.494 371 A N 0.493 123.191 122.820 -0.203 0.000 2.448 371 A HA 0.318 4.636 4.320 -0.004 0.000 0.239 371 A C 1.043 178.585 177.584 -0.070 0.000 1.080 371 A CA 0.426 52.388 52.037 -0.126 0.000 0.779 371 A CB 0.029 18.927 19.000 -0.170 0.000 1.026 371 A HN 0.980 nan 8.150 nan 0.000 0.499 372 D N -0.068 120.302 120.400 -0.049 0.000 2.378 372 D HA -0.094 4.544 4.640 -0.004 0.000 0.227 372 D C 0.101 176.371 176.300 -0.049 0.000 1.012 372 D CA 1.096 55.077 54.000 -0.032 0.000 0.905 372 D CB 0.041 40.822 40.800 -0.032 0.000 0.895 372 D HN 0.546 nan 8.370 nan 0.000 0.532 373 D N -0.584 119.768 120.400 -0.080 0.000 2.673 373 D HA 0.275 4.913 4.640 -0.004 0.000 0.278 373 D C 0.194 176.401 176.300 -0.155 0.000 1.393 373 D CA -0.683 53.260 54.000 -0.095 0.000 0.805 373 D CB -0.430 40.319 40.800 -0.085 0.000 1.110 373 D HN 0.186 nan 8.370 nan 0.000 0.476 374 A N 0.582 123.262 122.820 -0.233 0.000 2.466 374 A HA 0.427 4.745 4.320 -0.004 0.000 0.238 374 A C 0.252 177.534 177.584 -0.503 0.000 1.074 374 A CA -0.082 51.669 52.037 -0.477 0.000 0.774 374 A CB 0.168 18.675 19.000 -0.821 0.000 1.015 374 A HN 0.390 nan 8.150 nan 0.000 0.498 375 I N 1.487 121.768 120.570 -0.483 0.000 2.321 375 I HA 0.322 4.490 4.170 -0.004 0.000 0.291 375 I C -0.990 174.876 176.117 -0.418 0.000 0.998 375 I CA 0.029 61.140 61.300 -0.315 0.000 1.227 375 I CB 0.871 38.775 38.000 -0.161 0.000 1.368 375 I HN 0.491 nan 8.210 nan 0.000 0.466 376 F N 3.714 123.659 119.950 -0.009 0.000 2.443 376 F HA 0.530 5.057 4.527 -0.000 0.000 0.335 376 F C 0.733 176.542 175.800 0.014 0.000 1.104 376 F CA -0.622 57.387 58.000 0.016 0.000 1.013 376 F CB 1.961 40.988 39.000 0.045 0.000 1.136 376 F HN 0.352 nan 8.300 nan 0.000 0.470 377 T N -0.568 114.095 114.554 0.181 0.000 2.908 377 T HA 0.740 5.087 4.350 -0.004 0.000 0.290 377 T C -0.831 173.917 174.700 0.080 0.000 1.034 377 T CA -0.894 61.251 62.100 0.074 0.000 1.010 377 T CB 1.372 70.231 68.868 -0.015 0.000 1.068 377 T HN 0.912 nan 8.240 nan 0.000 0.481 378 C N 1.100 120.402 119.300 0.004 0.000 2.686 378 C HA 0.708 5.165 4.460 -0.004 0.000 0.318 378 C C -0.454 174.474 174.990 -0.105 0.000 1.160 378 C CA -1.026 57.984 59.018 -0.014 0.000 1.396 378 C CB 0.713 28.478 27.740 0.042 0.000 1.924 378 C HN 0.901 nan 8.230 nan 0.000 0.471 379 D N 1.751 122.080 120.400 -0.117 0.000 2.399 379 D HA 0.241 4.878 4.640 -0.004 0.000 0.241 379 D C 0.356 176.555 176.300 -0.169 0.000 1.133 379 D CA 0.263 54.172 54.000 -0.152 0.000 0.890 379 D CB 1.598 42.327 40.800 -0.117 0.000 1.201 379 D HN 0.561 nan 8.370 nan 0.000 0.432 380 V N 2.145 121.950 119.914 -0.182 0.000 2.617 380 V HA 0.438 4.556 4.120 -0.004 0.000 0.304 380 V C 1.219 177.172 176.094 -0.234 0.000 1.040 380 V CA 1.282 63.459 62.300 -0.206 0.000 1.149 380 V CB 0.230 31.948 31.823 -0.175 0.000 0.914 380 V HN 0.875 nan 8.190 nan 0.000 0.487 381 G N 4.017 112.585 108.800 -0.386 0.000 2.298 381 G HA2 -0.055 3.903 3.960 -0.004 0.000 0.309 381 G HA3 -0.055 3.903 3.960 -0.004 0.000 0.309 381 G C 0.621 175.306 174.900 -0.358 0.000 1.279 381 G CA 0.332 45.245 45.100 -0.311 0.000 1.042 381 G HN 1.098 nan 8.290 nan 0.000 0.480 382 T N -1.427 113.028 114.554 -0.165 0.000 2.803 382 T HA -0.026 4.322 4.350 -0.004 0.000 0.269 382 T C 0.098 174.359 174.700 -0.731 0.000 1.052 382 T CA 2.415 64.266 62.100 -0.415 0.000 1.136 382 T CB -1.010 67.787 68.868 -0.118 0.000 0.864 382 T HN 0.334 nan 8.240 nan 0.000 0.467 383 P HA 0.004 nan 4.420 nan 0.000 0.220 383 P C 1.587 178.690 177.300 -0.329 0.000 1.148 383 P CA 1.066 63.856 63.100 -0.517 0.000 0.803 383 P CB -0.362 31.077 31.700 -0.434 0.000 0.782 384 T N -0.917 113.463 114.554 -0.291 0.000 2.777 384 T HA -0.084 4.264 4.350 -0.004 0.000 0.266 384 T C 1.792 176.358 174.700 -0.223 0.000 1.040 384 T CA 1.169 63.179 62.100 -0.150 0.000 1.141 384 T CB -0.903 67.892 68.868 -0.121 0.000 0.868 384 T HN -0.102 nan 8.240 nan 0.000 0.444 385 V N 0.126 119.784 119.914 -0.427 0.000 2.295 385 V HA -0.192 3.925 4.120 -0.004 0.000 0.246 385 V C 2.098 178.093 176.094 -0.165 0.000 1.049 385 V CA 1.526 63.571 62.300 -0.425 0.000 1.024 385 V CB -0.875 30.475 31.823 -0.789 0.000 0.648 385 V HN 0.654 nan 8.190 nan 0.000 0.447 386 W N -0.007 121.317 121.300 0.040 0.000 2.388 386 W HA 0.040 4.697 4.660 -0.005 0.000 0.294 386 W C 2.647 179.250 176.519 0.140 0.000 1.212 386 W CA 0.459 57.903 57.345 0.165 0.000 1.271 386 W CB -0.459 29.038 29.460 0.062 0.000 1.126 386 W HN 0.177 nan 8.180 nan 0.000 0.535 387 A N 1.179 124.110 122.820 0.185 0.000 1.877 387 A HA -0.123 4.195 4.320 -0.004 0.000 0.216 387 A C 2.102 179.725 177.584 0.064 0.000 1.186 387 A CA 2.426 54.518 52.037 0.092 0.000 0.620 387 A CB -1.329 17.703 19.000 0.054 0.000 0.822 387 A HN 0.211 nan 8.150 nan 0.000 0.443 388 A N -0.408 122.432 122.820 0.033 0.000 1.908 388 A HA -0.199 4.119 4.320 -0.004 0.000 0.218 388 A C 2.264 179.889 177.584 0.070 0.000 1.181 388 A CA 1.792 53.842 52.037 0.022 0.000 0.627 388 A CB -0.399 18.584 19.000 -0.028 0.000 0.818 388 A HN 0.567 nan 8.150 nan 0.000 0.445 389 R N -3.208 117.312 120.500 0.033 0.000 2.223 389 R HA 0.121 4.459 4.340 -0.004 0.000 0.198 389 R C 0.843 176.816 176.300 -0.545 0.000 0.984 389 R CA 0.907 56.858 56.100 -0.248 0.000 1.018 389 R CB 0.041 30.117 30.300 -0.374 0.000 0.945 389 R HN 0.673 nan 8.270 nan 0.000 0.479 390 Y N -0.578 119.766 120.300 0.074 0.000 2.432 390 Y HA 0.277 4.825 4.550 -0.004 0.000 0.252 390 Y C 0.356 176.243 175.900 -0.021 0.000 1.097 390 Y CA -0.438 57.679 58.100 0.027 0.000 1.250 390 Y CB 0.782 39.271 38.460 0.049 0.000 1.245 390 Y HN -0.179 nan 8.280 nan 0.000 0.522 391 L N 2.422 123.670 121.223 0.041 0.000 2.361 391 L HA 0.154 4.492 4.340 -0.004 0.000 0.278 391 L C 0.272 177.104 176.870 -0.063 0.000 1.113 391 L CA -0.095 54.671 54.840 -0.124 0.000 0.849 391 L CB 0.782 42.656 42.059 -0.308 0.000 1.155 391 L HN 0.024 nan 8.230 nan 0.000 0.452 392 K N 4.680 125.057 120.400 -0.038 0.000 2.276 392 K HA 0.323 4.641 4.320 -0.004 0.000 0.285 392 K C -0.381 176.225 176.600 0.011 0.000 1.062 392 K CA -0.661 55.635 56.287 0.015 0.000 0.918 392 K CB 0.660 33.186 32.500 0.042 0.000 1.055 392 K HN 0.406 nan 8.250 nan 0.000 0.477 393 M N 2.874 122.491 119.600 0.028 0.000 2.368 393 M HA 0.186 4.664 4.480 -0.004 0.000 0.311 393 M C 0.467 176.748 176.300 -0.031 0.000 1.168 393 M CA -0.453 54.850 55.300 0.004 0.000 1.044 393 M CB 0.922 33.534 32.600 0.021 0.000 1.506 393 M HN 0.787 nan 8.290 nan 0.000 0.475 394 N N -1.382 117.163 118.700 -0.259 0.000 2.036 394 N HA 0.194 4.932 4.740 -0.004 0.000 0.224 394 N C 0.632 175.574 175.510 -0.947 0.000 1.381 394 N CA 0.490 53.301 53.050 -0.398 0.000 0.746 394 N CB 0.099 38.490 38.487 -0.160 0.000 1.213 394 N HN 0.928 nan 8.380 nan 0.000 0.524 395 G N 0.518 108.500 108.800 -1.364 0.000 2.195 395 G HA2 -0.357 3.601 3.960 -0.004 0.000 0.246 395 G HA3 -0.357 3.601 3.960 -0.004 0.000 0.246 395 G C 0.795 175.440 174.900 -0.424 0.000 0.984 395 G CA 0.776 45.178 45.100 -1.163 0.000 0.633 395 G HN 0.471 nan 8.290 nan 0.000 0.525 396 K N -0.443 119.772 120.400 -0.308 0.000 2.380 396 K HA 0.280 4.597 4.320 -0.004 0.000 0.200 396 K C 1.399 177.934 176.600 -0.110 0.000 1.201 396 K CA -0.358 55.834 56.287 -0.158 0.000 0.916 396 K CB 0.382 32.808 32.500 -0.123 0.000 1.187 396 K HN 0.259 nan 8.250 nan 0.000 0.498 397 R N 1.549 121.996 120.500 -0.089 0.000 2.756 397 R HA 0.106 4.444 4.340 -0.004 0.000 0.264 397 R C -0.090 176.214 176.300 0.007 0.000 1.026 397 R CA 0.413 56.515 56.100 0.004 0.000 1.121 397 R CB 0.366 30.751 30.300 0.143 0.000 0.999 397 R HN -0.029 nan 8.270 nan 0.000 0.449 398 R N 1.246 121.786 120.500 0.065 0.000 2.807 398 R HA 0.467 4.804 4.340 -0.004 0.000 0.276 398 R C -1.304 175.099 176.300 0.172 0.000 0.979 398 R CA -1.245 54.890 56.100 0.059 0.000 0.928 398 R CB 1.584 31.894 30.300 0.017 0.000 1.191 398 R HN 0.302 nan 8.270 nan 0.000 0.471 399 L N 2.707 124.011 121.223 0.136 0.000 2.404 399 L HA 0.516 4.853 4.340 -0.004 0.000 0.272 399 L C -1.478 175.512 176.870 0.199 0.000 0.980 399 L CA -0.289 54.677 54.840 0.211 0.000 0.836 399 L CB 1.332 43.508 42.059 0.194 0.000 1.238 399 L HN 0.453 nan 8.230 nan 0.000 0.408 400 L N 4.614 125.915 121.223 0.131 0.000 2.342 400 L HA 1.009 5.347 4.340 -0.004 0.000 0.271 400 L C 0.353 177.082 176.870 -0.236 0.000 1.008 400 L CA -0.541 54.295 54.840 -0.006 0.000 0.818 400 L CB 1.758 43.792 42.059 -0.041 0.000 1.296 400 L HN 0.766 nan 8.230 nan 0.000 0.427 401 G N -0.104 108.256 108.800 -0.733 0.000 2.706 401 G HA2 0.312 4.270 3.960 -0.004 0.000 0.307 401 G HA3 0.312 4.270 3.960 -0.004 0.000 0.307 401 G C -1.392 172.973 174.900 -0.892 0.000 1.307 401 G CA -0.261 44.158 45.100 -1.134 0.000 0.790 401 G HN 0.353 nan 8.290 nan 0.000 0.503 402 S N 0.055 115.340 115.700 -0.691 0.000 2.514 402 S HA 0.415 4.882 4.470 -0.004 0.000 0.179 402 S C 0.361 174.870 174.600 -0.153 0.000 1.409 402 S CA -0.666 57.376 58.200 -0.262 0.000 1.138 402 S CB -0.674 62.498 63.200 -0.045 0.000 1.217 402 S HN 0.367 nan 8.310 nan 0.000 0.493 403 F N 1.327 121.287 119.950 0.018 0.000 2.367 403 F HA 0.189 4.714 4.527 -0.004 0.000 0.298 403 F C 2.119 177.920 175.800 0.002 0.000 1.094 403 F CA 0.284 58.282 58.000 -0.003 0.000 1.409 403 F CB -0.293 38.714 39.000 0.010 0.000 1.064 403 F HN 0.413 nan 8.300 nan 0.000 0.528 404 N N -1.319 117.487 118.700 0.178 0.000 2.428 404 N HA -0.092 4.646 4.740 -0.004 0.000 0.181 404 N C 1.775 177.367 175.510 0.136 0.000 1.028 404 N CA 0.888 54.006 53.050 0.113 0.000 0.877 404 N CB -0.553 37.974 38.487 0.067 0.000 1.064 404 N HN 0.226 nan 8.380 nan 0.000 0.434 405 H N 0.090 119.190 119.070 0.050 0.000 2.470 405 H HA 0.166 4.720 4.556 -0.004 0.000 0.289 405 H C 0.642 175.991 175.328 0.034 0.000 1.033 405 H CA 1.288 57.373 56.048 0.060 0.000 1.331 405 H CB -0.328 29.491 29.762 0.095 0.000 1.414 405 H HN 0.297 nan 8.280 nan 0.000 0.545 406 G N 0.549 109.328 108.800 -0.035 0.000 2.225 406 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.264 406 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.264 406 G C 0.074 174.872 174.900 -0.169 0.000 1.060 406 G CA 0.661 45.700 45.100 -0.101 0.000 0.833 406 G HN 0.671 nan 8.290 nan 0.000 0.498 407 S N -0.312 115.321 115.700 -0.112 0.000 2.513 407 S HA 0.670 5.138 4.470 -0.004 0.000 0.276 407 S C 1.233 175.792 174.600 -0.068 0.000 1.254 407 S CA -0.519 57.645 58.200 -0.060 0.000 1.053 407 S CB 0.329 63.646 63.200 0.194 0.000 0.958 407 S HN 0.389 nan 8.310 nan 0.000 0.491 408 M N 3.821 123.373 119.600 -0.080 0.000 2.243 408 M HA 0.146 4.624 4.480 -0.004 0.000 0.309 408 M C 1.296 177.513 176.300 -0.137 0.000 1.050 408 M CA 1.263 56.505 55.300 -0.097 0.000 1.139 408 M CB -0.003 32.559 32.600 -0.063 0.000 1.457 408 M HN 1.104 nan 8.290 nan 0.000 0.440 409 A N 0.786 123.499 122.820 -0.179 0.000 3.080 409 A HA -0.178 4.140 4.320 -0.004 0.000 0.254 409 A C 1.063 178.377 177.584 -0.450 0.000 1.277 409 A CA 1.139 53.037 52.037 -0.232 0.000 1.065 409 A CB -2.540 16.354 19.000 -0.177 0.000 1.160 409 A HN 1.023 nan 8.150 nan 0.000 0.886 410 N N 0.091 118.455 118.700 -0.561 0.000 2.376 410 N HA 0.155 4.892 4.740 -0.004 0.000 0.177 410 N C 1.677 176.850 175.510 -0.563 0.000 1.024 410 N CA 1.382 53.860 53.050 -0.954 0.000 0.893 410 N CB -0.594 37.473 38.487 -0.701 0.000 0.980 410 N HN 1.094 nan 8.380 nan 0.000 0.439 411 A N 2.269 124.898 122.820 -0.318 0.000 1.858 411 A HA -0.094 4.224 4.320 -0.004 0.000 0.216 411 A C 2.391 179.901 177.584 -0.123 0.000 1.190 411 A CA 1.649 53.578 52.037 -0.180 0.000 0.617 411 A CB -0.694 18.254 19.000 -0.087 0.000 0.827 411 A HN 0.413 nan 8.150 nan 0.000 0.443 412 M N -0.228 119.324 119.600 -0.080 0.000 2.132 412 M HA -0.036 4.442 4.480 -0.004 0.000 0.263 412 M C -1.065 175.199 176.300 -0.060 0.000 1.065 412 M CA 1.892 57.193 55.300 0.002 0.000 1.122 412 M CB -0.845 31.823 32.600 0.112 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 0.215 413 P C 1.072 178.274 177.300 -0.164 0.000 1.153 413 P CA 1.472 64.482 63.100 -0.149 0.000 0.853 413 P CB -0.141 31.433 31.700 -0.210 0.000 0.788 414 Q N -0.848 118.833 119.800 -0.197 0.000 2.119 414 Q HA -0.104 4.233 4.340 -0.004 0.000 0.201 414 Q C 2.200 178.133 176.000 -0.113 0.000 0.972 414 Q CA 1.499 57.211 55.803 -0.151 0.000 0.847 414 Q CB -0.665 27.985 28.738 -0.146 0.000 0.903 414 Q HN 0.170 nan 8.270 nan 0.000 0.433 415 A N 0.644 123.418 122.820 -0.077 0.000 1.933 415 A HA -0.180 4.138 4.320 -0.004 0.000 0.218 415 A C 1.986 179.560 177.584 -0.015 0.000 1.175 415 A CA 0.998 53.016 52.037 -0.032 0.000 0.628 415 A CB -0.509 18.495 19.000 0.007 0.000 0.814 415 A HN 0.277 nan 8.150 nan 0.000 0.444 416 L N -0.032 121.180 121.223 -0.019 0.000 2.012 416 L HA -0.097 4.241 4.340 -0.004 0.000 0.210 416 L C 2.599 179.486 176.870 0.027 0.000 1.073 416 L CA 2.166 57.024 54.840 0.029 0.000 0.748 416 L CB -1.200 40.872 42.059 0.021 0.000 0.891 416 L HN 0.368 nan 8.230 nan 0.000 0.431 417 G N -1.737 106.947 108.800 -0.194 0.000 2.402 417 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.216 417 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.216 417 G C 1.635 176.531 174.900 -0.006 0.000 1.162 417 G CA 0.821 45.764 45.100 -0.261 0.000 0.777 417 G HN 0.574 nan 8.290 nan 0.000 0.539 418 A N 0.326 123.126 122.820 -0.033 0.000 1.877 418 A HA -0.122 4.196 4.320 -0.004 0.000 0.216 418 A C 2.327 179.924 177.584 0.022 0.000 1.186 418 A CA 2.311 54.343 52.037 -0.008 0.000 0.620 418 A CB -0.556 18.424 19.000 -0.033 0.000 0.822 418 A HN 0.400 nan 8.150 nan 0.000 0.443 419 Q N -0.246 119.572 119.800 0.030 0.000 2.084 419 Q HA -0.046 4.292 4.340 -0.004 0.000 0.202 419 Q C 2.011 178.051 176.000 0.068 0.000 0.978 419 Q CA 2.156 57.980 55.803 0.035 0.000 0.844 419 Q CB -0.580 28.180 28.738 0.036 0.000 0.898 419 Q HN 0.575 nan 8.270 nan 0.000 0.426 420 A N -1.097 121.808 122.820 0.141 0.000 1.969 420 A HA -0.120 4.197 4.320 -0.004 0.000 0.218 420 A C 2.192 179.844 177.584 0.113 0.000 1.169 420 A CA 1.766 53.894 52.037 0.150 0.000 0.635 420 A CB -0.686 18.484 19.000 0.283 0.000 0.810 420 A HN 0.469 nan 8.150 nan 0.000 0.445 421 T N 0.038 114.667 114.554 0.125 0.000 2.896 421 T HA 0.002 4.349 4.350 -0.004 0.000 0.263 421 T C 0.471 175.195 174.700 0.040 0.000 1.050 421 T CA 0.961 63.113 62.100 0.087 0.000 1.140 421 T CB -0.012 68.906 68.868 0.084 0.000 0.877 421 T HN 0.408 nan 8.240 nan 0.000 0.457 422 E N 1.380 121.595 120.200 0.026 0.000 2.916 422 E HA 0.180 4.528 4.350 -0.004 0.000 0.217 422 E C -2.021 174.576 176.600 -0.005 0.000 1.100 422 E CA -1.819 54.582 56.400 0.001 0.000 0.891 422 E CB 1.380 31.071 29.700 -0.016 0.000 1.311 422 E HN 0.279 nan 8.360 nan 0.000 0.421 423 P HA -0.130 nan 4.420 nan 0.000 0.221 423 P C 0.733 178.025 177.300 -0.014 0.000 1.145 423 P CA 1.048 64.146 63.100 -0.003 0.000 0.795 423 P CB 0.569 32.268 31.700 -0.002 0.000 0.775 424 E N -0.785 119.403 120.200 -0.020 0.000 2.474 424 E HA 0.037 4.385 4.350 -0.004 0.000 0.194 424 E C 0.887 177.462 176.600 -0.042 0.000 1.041 424 E CA 0.074 56.458 56.400 -0.026 0.000 0.874 424 E CB 0.050 29.736 29.700 -0.023 0.000 0.914 424 E HN 0.212 nan 8.360 nan 0.000 0.498 425 R N 1.219 121.689 120.500 -0.051 0.000 2.486 425 R HA 0.136 4.474 4.340 -0.004 0.000 0.286 425 R C -0.102 176.134 176.300 -0.107 0.000 0.999 425 R CA -0.370 55.683 56.100 -0.079 0.000 0.993 425 R CB 0.914 31.168 30.300 -0.077 0.000 1.084 425 R HN -0.118 nan 8.270 nan 0.000 0.487 426 Q N 2.509 122.215 119.800 -0.157 0.000 2.304 426 Q HA 0.302 4.640 4.340 -0.004 0.000 0.260 426 Q C -1.246 174.598 176.000 -0.261 0.000 0.965 426 Q CA -0.341 55.334 55.803 -0.214 0.000 0.898 426 Q CB 0.937 29.494 28.738 -0.301 0.000 1.196 426 Q HN 0.388 nan 8.270 nan 0.000 0.402 427 V N 4.800 124.590 119.914 -0.206 0.000 2.487 427 V HA 0.401 4.519 4.120 -0.004 0.000 0.298 427 V C -0.684 175.315 176.094 -0.158 0.000 1.028 427 V CA -0.768 61.415 62.300 -0.195 0.000 0.860 427 V CB 1.921 33.688 31.823 -0.094 0.000 0.991 427 V HN 0.596 nan 8.190 nan 0.000 0.427 428 V N 3.946 123.747 119.914 -0.189 0.000 2.407 428 V HA 0.709 4.826 4.120 -0.004 0.000 0.291 428 V C 0.339 176.500 176.094 0.112 0.000 1.018 428 V CA -0.596 61.697 62.300 -0.011 0.000 0.842 428 V CB 1.712 33.543 31.823 0.014 0.000 0.996 428 V HN 0.966 nan 8.190 nan 0.000 0.426 429 A N 6.646 129.543 122.820 0.128 0.000 2.260 429 A HA 0.742 5.060 4.320 -0.004 0.000 0.312 429 A C -0.052 177.636 177.584 0.173 0.000 1.321 429 A CA -0.433 51.678 52.037 0.124 0.000 0.928 429 A CB 0.188 19.242 19.000 0.091 0.000 1.158 429 A HN 0.849 nan 8.150 nan 0.000 0.542 430 M N 3.104 122.821 119.600 0.195 0.000 2.319 430 M HA 0.200 4.678 4.480 -0.004 0.000 0.343 430 M C -0.881 175.490 176.300 0.118 0.000 1.364 430 M CA 0.045 55.494 55.300 0.248 0.000 1.292 430 M CB 0.024 32.750 32.600 0.209 0.000 1.432 430 M HN 0.626 nan 8.290 nan 0.000 0.448 431 C N 1.915 121.309 119.300 0.157 0.000 2.365 431 C HA 0.811 5.268 4.460 -0.004 0.000 0.349 431 C C 1.155 176.193 174.990 0.080 0.000 1.191 431 C CA -0.884 58.171 59.018 0.062 0.000 2.114 431 C CB 1.163 28.916 27.740 0.022 0.000 2.367 431 C HN 0.954 nan 8.230 nan 0.000 0.530 432 G N 1.220 110.032 108.800 0.019 0.000 2.504 432 G HA2 0.335 4.293 3.960 -0.004 0.000 0.288 432 G HA3 0.335 4.293 3.960 -0.004 0.000 0.288 432 G C 0.656 175.551 174.900 -0.008 0.000 1.182 432 G CA -0.081 45.044 45.100 0.041 0.000 0.894 432 G HN 0.840 nan 8.290 nan 0.000 0.521 433 D N 0.267 120.673 120.400 0.011 0.000 2.144 433 D HA -0.085 4.553 4.640 -0.004 0.000 0.200 433 D C 2.151 178.502 176.300 0.085 0.000 0.978 433 D CA 1.218 55.198 54.000 -0.033 0.000 0.833 433 D CB -0.806 40.116 40.800 0.203 0.000 0.961 433 D HN 0.471 nan 8.370 nan 0.000 0.470 434 G N 0.833 109.687 108.800 0.090 0.000 2.404 434 G HA2 -0.142 3.815 3.960 -0.004 0.000 0.215 434 G HA3 -0.142 3.815 3.960 -0.004 0.000 0.215 434 G C 1.768 176.687 174.900 0.031 0.000 1.174 434 G CA 1.079 46.225 45.100 0.077 0.000 0.780 434 G HN 0.468 nan 8.290 nan 0.000 0.537 435 G N 0.416 109.218 108.800 0.004 0.000 2.446 435 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.217 435 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.217 435 G C 1.657 176.533 174.900 -0.039 0.000 1.168 435 G CA 1.002 46.079 45.100 -0.039 0.000 0.771 435 G HN 0.342 nan 8.290 nan 0.000 0.551 436 F N 2.756 122.599 119.950 -0.179 0.000 2.102 436 F HA -0.139 4.385 4.527 -0.006 0.000 0.298 436 F C 3.009 178.727 175.800 -0.138 0.000 1.105 436 F CA 2.056 59.923 58.000 -0.222 0.000 1.239 436 F CB -0.285 38.455 39.000 -0.433 0.000 0.991 436 F HN 0.257 nan 8.300 nan 0.000 0.474 437 S N -0.104 115.576 115.700 -0.032 0.000 2.453 437 S HA -0.211 4.256 4.470 -0.004 0.000 0.231 437 S C 2.124 176.681 174.600 -0.072 0.000 1.005 437 S CA 0.873 59.065 58.200 -0.013 0.000 0.949 437 S CB -0.869 62.473 63.200 0.236 0.000 0.774 437 S HN 0.631 nan 8.310 nan 0.000 0.510 438 M N 0.589 120.145 119.600 -0.073 0.000 2.213 438 M HA 0.170 4.647 4.480 -0.004 0.000 0.263 438 M C 0.566 176.790 176.300 -0.126 0.000 1.062 438 M CA 1.514 56.769 55.300 -0.075 0.000 1.105 438 M CB -0.038 32.524 32.600 -0.065 0.000 1.385 438 M HN 0.316 nan 8.290 nan 0.000 0.417 439 L N -0.134 120.978 121.223 -0.185 0.000 3.168 439 L HA 0.214 4.551 4.340 -0.004 0.000 0.277 439 L C 1.204 177.934 176.870 -0.233 0.000 1.308 439 L CA -0.342 54.383 54.840 -0.192 0.000 0.976 439 L CB 0.231 42.176 42.059 -0.190 0.000 1.383 439 L HN 0.352 nan 8.230 nan 0.000 0.572 440 M N -0.077 119.354 119.600 -0.282 0.000 2.267 440 M HA -0.114 4.363 4.480 -0.004 0.000 0.263 440 M C 2.008 178.218 176.300 -0.149 0.000 1.063 440 M CA 1.967 57.019 55.300 -0.413 0.000 1.090 440 M CB 0.005 32.423 32.600 -0.303 0.000 1.392 440 M HN 0.500 nan 8.290 nan 0.000 0.422 441 G N -0.329 108.444 108.800 -0.044 0.000 2.432 441 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.219 441 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.219 441 G C 1.103 176.045 174.900 0.070 0.000 1.135 441 G CA 0.993 46.119 45.100 0.044 0.000 0.767 441 G HN 0.478 nan 8.290 nan 0.000 0.550 442 D N -0.485 119.942 120.400 0.045 0.000 2.363 442 D HA -0.006 4.632 4.640 -0.004 0.000 0.226 442 D C 1.648 178.020 176.300 0.120 0.000 1.020 442 D CA -0.195 53.849 54.000 0.074 0.000 0.892 442 D CB 0.023 40.860 40.800 0.062 0.000 0.900 442 D HN 0.248 nan 8.370 nan 0.000 0.531 443 F N 1.672 121.593 119.950 -0.048 0.000 2.161 443 F HA -0.169 4.358 4.527 0.000 0.000 0.300 443 F C 1.974 177.818 175.800 0.072 0.000 1.089 443 F CA 1.032 59.058 58.000 0.042 0.000 1.282 443 F CB -0.380 38.663 39.000 0.071 0.000 1.010 443 F HN -0.082 nan 8.300 nan 0.000 0.485 444 L N -0.920 120.314 121.223 0.018 0.000 2.265 444 L HA -0.209 4.128 4.340 -0.004 0.000 0.215 444 L C 2.385 179.219 176.870 -0.059 0.000 1.117 444 L CA 1.122 55.925 54.840 -0.062 0.000 0.782 444 L CB -0.847 41.227 42.059 0.026 0.000 0.914 444 L HN 0.057 nan 8.230 nan 0.000 0.441 445 S N -0.646 115.050 115.700 -0.006 0.000 2.406 445 S HA -0.101 4.367 4.470 -0.004 0.000 0.228 445 S C 2.071 176.666 174.600 -0.008 0.000 1.020 445 S CA 0.725 58.938 58.200 0.021 0.000 0.965 445 S CB -0.014 63.234 63.200 0.079 0.000 0.798 445 S HN 0.166 nan 8.310 nan 0.000 0.488 446 V N 1.494 121.374 119.914 -0.056 0.000 2.332 446 V HA -0.164 3.953 4.120 -0.004 0.000 0.248 446 V C 2.259 178.289 176.094 -0.106 0.000 1.055 446 V CA 1.559 63.815 62.300 -0.074 0.000 1.038 446 V CB -0.716 31.031 31.823 -0.127 0.000 0.651 446 V HN 0.343 nan 8.190 nan 0.000 0.450 447 V N -0.587 119.224 119.914 -0.171 0.000 2.283 447 V HA -0.302 3.815 4.120 -0.004 0.000 0.243 447 V C 2.382 178.441 176.094 -0.058 0.000 1.039 447 V CA 2.303 64.530 62.300 -0.121 0.000 1.016 447 V CB -0.682 31.057 31.823 -0.140 0.000 0.650 447 V HN 0.575 nan 8.190 nan 0.000 0.449 448 Q N -0.620 119.154 119.800 -0.043 0.000 2.135 448 Q HA -0.216 4.122 4.340 -0.004 0.000 0.204 448 Q C 2.065 178.058 176.000 -0.010 0.000 0.981 448 Q CA 1.958 57.752 55.803 -0.015 0.000 0.856 448 Q CB -0.087 28.653 28.738 0.003 0.000 0.902 448 Q HN 0.581 nan 8.270 nan 0.000 0.425 449 M N -0.140 119.455 119.600 -0.008 0.000 2.502 449 M HA 0.063 4.541 4.480 -0.004 0.000 0.243 449 M C -0.391 175.904 176.300 -0.008 0.000 1.130 449 M CA 0.362 55.658 55.300 -0.008 0.000 1.055 449 M CB 0.640 33.246 32.600 0.010 0.000 1.457 449 M HN -0.023 nan 8.290 nan 0.000 0.488 450 K N 1.344 121.736 120.400 -0.013 0.000 3.150 450 K HA -0.159 4.158 4.320 -0.004 0.000 0.267 450 K C -1.083 175.517 176.600 -0.001 0.000 1.028 450 K CA 0.506 56.786 56.287 -0.012 0.000 0.753 450 K CB -2.502 29.991 32.500 -0.011 0.000 1.288 450 K HN 0.412 nan 8.250 nan 0.000 0.473 451 L N 1.756 122.983 121.223 0.007 0.000 2.265 451 L HA 0.248 4.586 4.340 -0.004 0.000 0.289 451 L C -1.348 175.534 176.870 0.021 0.000 1.033 451 L CA -2.017 52.836 54.840 0.022 0.000 0.814 451 L CB 0.904 42.993 42.059 0.049 0.000 1.203 451 L HN -0.088 nan 8.230 nan 0.000 0.423 452 P HA 0.032 nan 4.420 nan 0.000 0.238 452 P C 0.119 177.440 177.300 0.035 0.000 1.714 452 P CA -0.032 63.083 63.100 0.024 0.000 0.908 452 P CB -0.140 31.569 31.700 0.015 0.000 1.893 453 V N 2.082 122.026 119.914 0.050 0.000 2.763 453 V HA -0.024 4.093 4.120 -0.004 0.000 0.306 453 V C 1.112 177.265 176.094 0.098 0.000 1.059 453 V CA 0.436 62.774 62.300 0.064 0.000 1.138 453 V CB 0.148 32.023 31.823 0.087 0.000 0.940 453 V HN 0.192 nan 8.190 nan 0.000 0.489 454 K N 5.607 126.068 120.400 0.102 0.000 2.292 454 K HA 0.511 4.828 4.320 -0.004 0.000 0.270 454 K C -0.699 175.998 176.600 0.162 0.000 1.062 454 K CA -0.164 56.225 56.287 0.170 0.000 0.916 454 K CB 1.185 33.856 32.500 0.286 0.000 1.166 454 K HN 0.474 nan 8.250 nan 0.000 0.458 455 I N 2.782 123.433 120.570 0.135 0.000 2.315 455 I HA 0.156 4.324 4.170 -0.004 0.000 0.291 455 I C -0.231 175.895 176.117 0.016 0.000 1.006 455 I CA -0.946 60.401 61.300 0.079 0.000 1.265 455 I CB 1.358 39.386 38.000 0.047 0.000 1.387 455 I HN 0.068 nan 8.210 nan 0.000 0.475 456 V N 7.656 127.602 119.914 0.054 0.000 2.334 456 V HA 0.283 4.400 4.120 -0.004 0.000 0.281 456 V C 0.021 176.118 176.094 0.004 0.000 1.016 456 V CA -0.712 61.592 62.300 0.008 0.000 0.832 456 V CB 1.648 33.519 31.823 0.080 0.000 0.999 456 V HN 0.360 nan 8.190 nan 0.000 0.439 457 V N 5.610 125.435 119.914 -0.148 0.000 2.406 457 V HA 0.352 4.470 4.120 -0.004 0.000 0.272 457 V C -0.129 175.936 176.094 -0.048 0.000 1.043 457 V CA -0.322 61.890 62.300 -0.147 0.000 0.915 457 V CB 1.004 32.567 31.823 -0.434 0.000 0.988 457 V HN 0.675 nan 8.190 nan 0.000 0.466 458 F N 4.092 124.019 119.950 -0.039 0.000 2.566 458 F HA 0.242 4.766 4.527 -0.005 0.000 0.349 458 F C 1.063 176.889 175.800 0.044 0.000 1.245 458 F CA -0.367 57.657 58.000 0.041 0.000 1.169 458 F CB -0.215 38.864 39.000 0.132 0.000 1.470 458 F HN 0.443 nan 8.300 nan 0.000 0.634 459 N N 3.188 121.954 118.700 0.111 0.000 2.663 459 N HA -0.026 4.712 4.740 -0.004 0.000 0.250 459 N C 0.401 175.997 175.510 0.143 0.000 1.129 459 N CA -0.053 53.085 53.050 0.147 0.000 0.995 459 N CB -0.125 38.456 38.487 0.158 0.000 1.324 459 N HN 0.414 nan 8.380 nan 0.000 0.512 460 N N 0.698 119.501 118.700 0.171 0.000 2.235 460 N HA -0.056 4.682 4.740 -0.004 0.000 0.209 460 N C 0.066 175.649 175.510 0.122 0.000 1.122 460 N CA 0.097 53.235 53.050 0.146 0.000 0.845 460 N CB -0.368 38.227 38.487 0.180 0.000 1.004 460 N HN 0.264 nan 8.380 nan 0.000 0.499 461 S N -1.856 113.927 115.700 0.139 0.000 3.425 461 S HA -0.217 4.250 4.470 -0.004 0.000 0.377 461 S C -0.084 174.578 174.600 0.102 0.000 0.989 461 S CA 0.605 58.879 58.200 0.124 0.000 1.183 461 S CB -2.211 61.031 63.200 0.071 0.000 0.908 461 S HN 0.506 nan 8.310 nan 0.000 0.472 462 V N 0.464 120.448 119.914 0.117 0.000 3.242 462 V HA 0.503 4.621 4.120 -0.004 0.000 0.298 462 V C -0.534 175.623 176.094 0.106 0.000 1.352 462 V CA -1.175 61.184 62.300 0.099 0.000 1.052 462 V CB 2.091 33.965 31.823 0.085 0.000 1.101 462 V HN 0.451 nan 8.190 nan 0.000 0.446 463 L N 4.322 125.598 121.223 0.088 0.000 2.423 463 L HA 0.338 4.676 4.340 -0.004 0.000 0.249 463 L C 1.682 178.606 176.870 0.090 0.000 1.276 463 L CA 0.577 55.469 54.840 0.086 0.000 1.199 463 L CB 0.290 42.390 42.059 0.069 0.000 1.407 463 L HN 0.914 nan 8.230 nan 0.000 0.410 464 G N 0.245 109.112 108.800 0.112 0.000 2.484 464 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.218 464 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.218 464 G C 1.227 176.177 174.900 0.085 0.000 1.130 464 G CA 0.184 45.348 45.100 0.106 0.000 0.784 464 G HN 0.484 nan 8.290 nan 0.000 0.543 465 F N 0.788 120.727 119.950 -0.019 0.000 2.512 465 F HA 0.471 4.996 4.527 -0.003 0.000 0.296 465 F C 0.972 176.751 175.800 -0.036 0.000 1.110 465 F CA 0.842 58.811 58.000 -0.051 0.000 1.446 465 F CB 0.439 39.388 39.000 -0.085 0.000 1.092 465 F HN 0.237 nan 8.300 nan 0.000 0.554 480 T N -0.767 113.807 114.554 0.034 0.000 3.010 480 T HA 0.298 4.645 4.350 -0.004 0.000 0.257 480 T C 0.195 174.925 174.700 0.050 0.000 1.020 480 T CA -0.022 62.104 62.100 0.042 0.000 0.938 480 T CB 0.455 69.345 68.868 0.037 0.000 1.049 480 T HN 0.086 nan 8.240 nan 0.000 0.522 481 E N 2.325 122.552 120.200 0.045 0.000 2.292 481 E HA 0.233 4.581 4.350 -0.004 0.000 0.265 481 E C -0.311 176.327 176.600 0.064 0.000 1.093 481 E CA 0.050 56.478 56.400 0.047 0.000 0.922 481 E CB 0.786 30.508 29.700 0.036 0.000 1.001 481 E HN 0.572 nan 8.360 nan 0.000 0.444 482 L N 2.521 123.790 121.223 0.076 0.000 2.357 482 L HA 0.208 4.546 4.340 -0.004 0.000 0.273 482 L C 0.659 177.587 176.870 0.097 0.000 1.080 482 L CA -0.787 54.116 54.840 0.105 0.000 0.803 482 L CB 0.509 42.650 42.059 0.135 0.000 1.174 482 L HN 0.505 nan 8.230 nan 0.000 0.443 483 H N 1.094 120.183 119.070 0.032 0.000 2.964 483 H HA -0.053 4.501 4.556 -0.004 0.000 0.328 483 H C -0.284 175.039 175.328 -0.008 0.000 1.030 483 H CA -0.173 55.880 56.048 0.008 0.000 1.445 483 H CB 0.537 30.296 29.762 -0.004 0.000 1.449 483 H HN 0.539 nan 8.280 nan 0.000 0.581 484 D N 3.571 123.797 120.400 -0.290 0.000 2.426 484 D HA -0.021 4.617 4.640 -0.004 0.000 0.261 484 D C -0.742 175.519 176.300 -0.064 0.000 1.245 484 D CA 0.422 54.337 54.000 -0.142 0.000 0.917 484 D CB 0.297 40.998 40.800 -0.165 0.000 1.123 484 D HN 0.454 nan 8.370 nan 0.000 0.508 485 T N 4.126 118.609 114.554 -0.119 0.000 2.856 485 T HA 0.288 4.636 4.350 -0.004 0.000 0.283 485 T C -0.081 174.380 174.700 -0.398 0.000 1.008 485 T CA -0.979 60.931 62.100 -0.317 0.000 0.997 485 T CB 1.090 69.583 68.868 -0.625 0.000 0.992 485 T HN 0.321 nan 8.240 nan 0.000 0.454 486 N N 2.054 120.544 118.700 -0.350 0.000 2.589 486 N HA 0.210 4.948 4.740 -0.004 0.000 0.232 486 N C 0.004 175.349 175.510 -0.275 0.000 1.015 486 N CA -0.585 52.325 53.050 -0.233 0.000 0.931 486 N CB 0.084 38.506 38.487 -0.109 0.000 1.150 486 N HN 0.433 nan 8.380 nan 0.000 0.512 487 F N 1.761 121.679 119.950 -0.053 0.000 2.325 487 F HA 0.066 4.591 4.527 -0.004 0.000 0.299 487 F C 2.290 178.023 175.800 -0.113 0.000 1.090 487 F CA 0.656 58.593 58.000 -0.105 0.000 1.392 487 F CB -0.247 38.606 39.000 -0.246 0.000 1.053 487 F HN 0.574 nan 8.300 nan 0.000 0.521 488 A N 0.147 123.004 122.820 0.062 0.000 1.902 488 A HA -0.182 4.136 4.320 -0.004 0.000 0.217 488 A C 2.406 180.017 177.584 0.046 0.000 1.181 488 A CA 1.386 53.444 52.037 0.034 0.000 0.623 488 A CB -0.616 18.389 19.000 0.009 0.000 0.818 488 A HN 0.244 nan 8.150 nan 0.000 0.443 489 R N -0.664 119.849 120.500 0.022 0.000 2.081 489 R HA -0.055 4.282 4.340 -0.004 0.000 0.235 489 R C 1.997 178.333 176.300 0.060 0.000 1.131 489 R CA 1.542 57.657 56.100 0.025 0.000 0.960 489 R CB -0.396 29.901 30.300 -0.005 0.000 0.856 489 R HN 0.613 nan 8.270 nan 0.000 0.436 490 I N 0.257 120.868 120.570 0.069 0.000 2.252 490 I HA -0.255 3.913 4.170 -0.004 0.000 0.245 490 I C 2.550 178.804 176.117 0.229 0.000 1.102 490 I CA 1.177 62.555 61.300 0.130 0.000 1.385 490 I CB -0.343 37.746 38.000 0.147 0.000 1.064 490 I HN 0.187 nan 8.210 nan 0.000 0.414 491 A N 0.473 123.435 122.820 0.236 0.000 1.883 491 A HA -0.227 4.091 4.320 -0.004 0.000 0.217 491 A C 2.243 179.996 177.584 0.282 0.000 1.186 491 A CA 1.638 53.922 52.037 0.412 0.000 0.624 491 A CB -0.535 18.656 19.000 0.319 0.000 0.822 491 A HN 0.359 nan 8.150 nan 0.000 0.444 492 E N -0.193 120.106 120.200 0.165 0.000 2.118 492 E HA -0.184 4.164 4.350 -0.004 0.000 0.195 492 E C 2.265 178.928 176.600 0.105 0.000 0.992 492 E CA 1.279 57.745 56.400 0.110 0.000 0.804 492 E CB -0.493 29.249 29.700 0.070 0.000 0.741 492 E HN 0.606 nan 8.360 nan 0.000 0.458 493 A N 0.370 123.260 122.820 0.117 0.000 2.067 493 A HA -0.125 4.192 4.320 -0.004 0.000 0.219 493 A C 2.318 179.969 177.584 0.111 0.000 1.158 493 A CA 0.876 52.971 52.037 0.098 0.000 0.661 493 A CB -0.409 18.645 19.000 0.092 0.000 0.801 493 A HN 0.303 nan 8.150 nan 0.000 0.452 494 C N -1.299 118.099 119.300 0.162 0.000 2.626 494 C HA 0.441 4.899 4.460 -0.004 0.000 0.266 494 C C 1.966 176.991 174.990 0.059 0.000 1.317 494 C CA 0.247 59.345 59.018 0.133 0.000 1.716 494 C CB -1.067 26.806 27.740 0.222 0.000 1.819 494 C HN 1.025 nan 8.230 nan 0.000 0.578 495 G N 0.900 109.741 108.800 0.068 0.000 2.141 495 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.242 495 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.242 495 G C -0.132 174.784 174.900 0.027 0.000 0.982 495 G CA -0.085 45.036 45.100 0.035 0.000 0.662 495 G HN 0.530 nan 8.290 nan 0.000 0.527 496 I N 1.444 122.050 120.570 0.060 0.000 2.460 496 I HA 0.345 4.513 4.170 -0.004 0.000 0.298 496 I C 0.907 177.093 176.117 0.114 0.000 0.989 496 I CA -0.832 60.512 61.300 0.074 0.000 1.173 496 I CB 1.654 39.710 38.000 0.093 0.000 1.338 496 I HN 0.014 nan 8.210 nan 0.000 0.456 497 T N 4.288 118.891 114.554 0.082 0.000 2.871 497 T HA 0.233 4.580 4.350 -0.004 0.000 0.296 497 T C 0.297 175.048 174.700 0.084 0.000 0.998 497 T CA -0.212 61.928 62.100 0.067 0.000 1.162 497 T CB 0.180 69.072 68.868 0.040 0.000 0.947 497 T HN 0.814 nan 8.240 nan 0.000 0.536 498 G N 2.486 111.325 108.800 0.064 0.000 2.530 498 G HA2 0.658 4.615 3.960 -0.004 0.000 0.316 498 G HA3 0.658 4.615 3.960 -0.004 0.000 0.316 498 G C -0.801 174.104 174.900 0.008 0.000 1.298 498 G CA -0.762 44.366 45.100 0.047 0.000 0.948 498 G HN 0.747 nan 8.290 nan 0.000 0.486 499 I N 1.590 122.150 120.570 -0.017 0.000 2.418 499 I HA 0.369 4.537 4.170 -0.004 0.000 0.287 499 I C -0.068 176.021 176.117 -0.047 0.000 1.008 499 I CA -0.998 60.279 61.300 -0.040 0.000 1.104 499 I CB 2.158 40.118 38.000 -0.067 0.000 1.264 499 I HN 0.333 nan 8.210 nan 0.000 0.438 500 R N 5.873 126.349 120.500 -0.040 0.000 2.221 500 R HA 0.570 4.908 4.340 -0.004 0.000 0.327 500 R C -1.550 174.717 176.300 -0.054 0.000 1.033 500 R CA -0.268 55.808 56.100 -0.040 0.000 0.887 500 R CB 0.981 31.264 30.300 -0.029 0.000 1.057 500 R HN 0.447 nan 8.270 nan 0.000 0.455 501 V N 5.589 125.464 119.914 -0.065 0.000 2.409 501 V HA 0.329 4.447 4.120 -0.004 0.000 0.291 501 V C 0.251 176.305 176.094 -0.067 0.000 1.020 501 V CA -0.411 61.844 62.300 -0.074 0.000 0.848 501 V CB 1.531 33.294 31.823 -0.100 0.000 0.990 501 V HN 0.960 nan 8.190 nan 0.000 0.430 502 E N 2.309 122.474 120.200 -0.058 0.000 2.474 502 E HA 0.221 4.569 4.350 -0.004 0.000 0.215 502 E C -0.053 176.510 176.600 -0.061 0.000 0.867 502 E CA -0.064 56.303 56.400 -0.056 0.000 1.135 502 E CB 1.000 30.672 29.700 -0.047 0.000 1.147 502 E HN 0.554 nan 8.360 nan 0.000 0.534 503 K N 0.514 120.880 120.400 -0.057 0.000 2.182 503 K HA 0.468 4.786 4.320 -0.004 0.000 0.262 503 K C 0.430 177.003 176.600 -0.046 0.000 0.957 503 K CA -0.198 56.053 56.287 -0.060 0.000 0.842 503 K CB 1.786 34.254 32.500 -0.053 0.000 1.099 503 K HN -0.075 nan 8.250 nan 0.000 0.438 504 A N 1.619 124.402 122.820 -0.062 0.000 1.978 504 A HA -0.190 4.128 4.320 -0.004 0.000 0.220 504 A C 1.996 179.612 177.584 0.052 0.000 1.170 504 A CA 2.242 54.273 52.037 -0.010 0.000 0.636 504 A CB -0.649 18.248 19.000 -0.172 0.000 0.810 504 A HN 0.798 nan 8.150 nan 0.000 0.448 505 S N -0.234 115.459 115.700 -0.012 0.000 2.474 505 S HA -0.118 4.349 4.470 -0.004 0.000 0.235 505 S C 1.335 175.940 174.600 0.008 0.000 0.997 505 S CA 1.231 59.434 58.200 0.004 0.000 0.949 505 S CB -0.347 62.838 63.200 -0.024 0.000 0.766 505 S HN 0.711 nan 8.310 nan 0.000 0.517 506 E N 0.650 120.844 120.200 -0.010 0.000 2.442 506 E HA 0.095 4.443 4.350 -0.004 0.000 0.195 506 E C 1.705 178.273 176.600 -0.052 0.000 1.030 506 E CA 0.268 56.646 56.400 -0.037 0.000 0.869 506 E CB -0.059 29.611 29.700 -0.050 0.000 0.857 506 E HN 0.366 nan 8.360 nan 0.000 0.505 507 V N 1.962 121.866 119.914 -0.015 0.000 2.261 507 V HA -0.279 3.839 4.120 -0.004 0.000 0.246 507 V C 1.674 177.700 176.094 -0.114 0.000 1.047 507 V CA 2.101 64.364 62.300 -0.063 0.000 1.015 507 V CB -0.356 31.448 31.823 -0.030 0.000 0.642 507 V HN 0.206 nan 8.190 nan 0.000 0.446 508 D N -0.025 120.348 120.400 -0.044 0.000 2.106 508 D HA -0.220 4.417 4.640 -0.004 0.000 0.191 508 D C 2.159 178.238 176.300 -0.369 0.000 0.997 508 D CA 1.873 55.806 54.000 -0.112 0.000 0.834 508 D CB -0.312 40.542 40.800 0.090 0.000 0.956 508 D HN 0.746 nan 8.370 nan 0.000 0.448 509 E N 0.816 120.879 120.200 -0.228 0.000 2.150 509 E HA -0.055 4.293 4.350 -0.004 0.000 0.193 509 E C 1.837 178.278 176.600 -0.264 0.000 0.985 509 E CA 1.455 57.710 56.400 -0.241 0.000 0.814 509 E CB -0.280 29.336 29.700 -0.140 0.000 0.752 509 E HN 0.156 nan 8.360 nan 0.000 0.466 510 A N 1.135 123.813 122.820 -0.236 0.000 1.898 510 A HA -0.053 4.265 4.320 -0.004 0.000 0.216 510 A C 2.305 179.678 177.584 -0.352 0.000 1.181 510 A CA 1.403 53.299 52.037 -0.234 0.000 0.620 510 A CB -0.706 18.183 19.000 -0.184 0.000 0.819 510 A HN 0.339 nan 8.150 nan 0.000 0.442 511 L N -0.974 119.974 121.223 -0.459 0.000 2.056 511 L HA -0.230 4.108 4.340 -0.004 0.000 0.207 511 L C 2.896 179.214 176.870 -0.920 0.000 1.078 511 L CA 1.480 55.864 54.840 -0.759 0.000 0.749 511 L CB -0.649 41.052 42.059 -0.596 0.000 0.901 511 L HN 0.476 nan 8.230 nan 0.000 0.433 512 Q N -0.294 119.085 119.800 -0.701 0.000 2.084 512 Q HA -0.253 4.085 4.340 -0.004 0.000 0.202 512 Q C 2.299 178.133 176.000 -0.277 0.000 0.978 512 Q CA 1.599 57.109 55.803 -0.489 0.000 0.844 512 Q CB -0.151 28.282 28.738 -0.507 0.000 0.898 512 Q HN 0.360 nan 8.270 nan 0.000 0.426 513 R N 0.581 120.923 120.500 -0.262 0.000 2.073 513 R HA -0.158 4.179 4.340 -0.004 0.000 0.234 513 R C 2.194 178.421 176.300 -0.122 0.000 1.134 513 R CA 1.434 57.441 56.100 -0.155 0.000 0.952 513 R CB -0.358 29.861 30.300 -0.135 0.000 0.850 513 R HN 0.230 nan 8.270 nan 0.000 0.433 514 A N 0.348 123.046 122.820 -0.203 0.000 1.908 514 A HA -0.156 4.162 4.320 -0.004 0.000 0.218 514 A C 1.926 179.561 177.584 0.085 0.000 1.181 514 A CA 1.410 53.381 52.037 -0.109 0.000 0.627 514 A CB -0.704 18.170 19.000 -0.209 0.000 0.818 514 A HN 0.410 nan 8.150 nan 0.000 0.445 515 F N 0.690 120.618 119.950 -0.036 0.000 2.259 515 F HA -0.026 4.498 4.527 -0.005 0.000 0.298 515 F C 2.670 178.456 175.800 -0.025 0.000 1.088 515 F CA 0.823 58.809 58.000 -0.023 0.000 1.358 515 F CB -1.064 37.929 39.000 -0.011 0.000 1.040 515 F HN 0.157 nan 8.300 nan 0.000 0.505 516 S N -0.104 115.676 115.700 0.133 0.000 2.414 516 S HA 0.049 4.516 4.470 -0.004 0.000 0.227 516 S C 1.033 175.659 174.600 0.045 0.000 1.022 516 S CA 0.054 58.294 58.200 0.066 0.000 0.958 516 S CB -0.302 62.912 63.200 0.022 0.000 0.797 516 S HN 0.088 nan 8.310 nan 0.000 0.493 517 I N 3.050 123.645 120.570 0.040 0.000 2.752 517 I HA -0.069 4.098 4.170 -0.004 0.000 0.289 517 I C 0.379 176.516 176.117 0.034 0.000 1.197 517 I CA 0.077 61.394 61.300 0.028 0.000 1.432 517 I CB 0.276 38.290 38.000 0.023 0.000 1.359 517 I HN 0.012 nan 8.210 nan 0.000 0.571 518 D N 6.063 126.476 120.400 0.022 0.000 2.688 518 D HA 0.391 5.028 4.640 -0.004 0.000 0.228 518 D C 0.109 176.419 176.300 0.017 0.000 1.116 518 D CA 0.447 54.457 54.000 0.017 0.000 1.023 518 D CB -0.257 40.550 40.800 0.010 0.000 1.100 518 D HN 0.716 nan 8.370 nan 0.000 0.487 519 G N 1.442 110.256 108.800 0.024 0.000 2.315 519 G HA2 0.204 4.162 3.960 -0.004 0.000 0.294 519 G HA3 0.204 4.162 3.960 -0.004 0.000 0.294 519 G C -3.155 171.768 174.900 0.037 0.000 1.300 519 G CA -0.999 44.115 45.100 0.023 0.000 0.843 519 G HN 0.032 nan 8.290 nan 0.000 0.527 520 P HA 0.563 nan 4.420 nan 0.000 0.274 520 P C -0.665 176.686 177.300 0.084 0.000 1.231 520 P CA -0.297 62.839 63.100 0.060 0.000 0.790 520 P CB 1.827 33.546 31.700 0.032 0.000 0.951 521 V N 2.990 122.974 119.914 0.117 0.000 2.888 521 V HA 0.367 4.485 4.120 -0.004 0.000 0.309 521 V C -0.257 175.914 176.094 0.129 0.000 1.114 521 V CA -0.766 61.600 62.300 0.111 0.000 0.940 521 V CB 2.297 34.163 31.823 0.072 0.000 1.021 521 V HN 0.455 nan 8.190 nan 0.000 0.426 522 L N 4.399 125.691 121.223 0.114 0.000 2.305 522 L HA 0.744 5.082 4.340 -0.004 0.000 0.284 522 L C -1.000 175.847 176.870 -0.038 0.000 1.013 522 L CA -0.450 54.404 54.840 0.023 0.000 0.819 522 L CB 1.606 43.649 42.059 -0.026 0.000 1.227 522 L HN 0.523 nan 8.230 nan 0.000 0.417 523 V N 3.709 123.577 119.914 -0.077 0.000 2.328 523 V HA 0.264 4.382 4.120 -0.004 0.000 0.278 523 V C -0.497 175.517 176.094 -0.133 0.000 1.021 523 V CA -0.520 61.719 62.300 -0.103 0.000 0.838 523 V CB 1.247 32.996 31.823 -0.125 0.000 0.999 523 V HN 0.653 nan 8.190 nan 0.000 0.447 524 D N 4.823 125.162 120.400 -0.101 0.000 2.443 524 D HA 0.339 4.977 4.640 -0.004 0.000 0.221 524 D C -0.526 175.727 176.300 -0.078 0.000 1.097 524 D CA -0.100 53.857 54.000 -0.072 0.000 0.865 524 D CB 1.348 42.157 40.800 0.015 0.000 1.034 524 D HN 0.281 nan 8.370 nan 0.000 0.511 525 V N 4.506 124.343 119.914 -0.129 0.000 2.350 525 V HA 0.223 4.340 4.120 -0.004 0.000 0.276 525 V C 0.493 176.527 176.094 -0.099 0.000 1.028 525 V CA -1.029 61.181 62.300 -0.151 0.000 0.860 525 V CB 1.518 33.178 31.823 -0.272 0.000 0.990 525 V HN 0.291 nan 8.190 nan 0.000 0.453 526 V N 6.863 126.742 119.914 -0.058 0.000 2.421 526 V HA 0.191 4.309 4.120 -0.004 0.000 0.271 526 V C 0.343 176.414 176.094 -0.038 0.000 1.031 526 V CA 0.144 62.429 62.300 -0.024 0.000 1.032 526 V CB 0.946 32.755 31.823 -0.022 0.000 1.009 526 V HN 0.761 nan 8.190 nan 0.000 0.477 527 V N 3.012 122.926 119.914 -0.000 0.000 2.919 527 V HA 0.999 5.116 4.120 -0.004 0.000 0.316 527 V C 0.308 176.434 176.094 0.052 0.000 1.077 527 V CA -0.855 61.451 62.300 0.010 0.000 0.977 527 V CB 1.684 33.535 31.823 0.047 0.000 1.039 527 V HN 0.883 nan 8.190 nan 0.000 0.441 528 A N 1.970 124.818 122.820 0.047 0.000 2.346 528 A HA 0.629 4.946 4.320 -0.004 0.000 0.252 528 A C 0.195 177.863 177.584 0.139 0.000 1.089 528 A CA -0.382 51.702 52.037 0.078 0.000 0.797 528 A CB -0.002 19.047 19.000 0.082 0.000 1.047 528 A HN 0.919 nan 8.150 nan 0.000 0.494 529 K N 1.533 122.009 120.400 0.126 0.000 2.322 529 K HA 0.381 4.699 4.320 -0.004 0.000 0.283 529 K C -0.016 176.678 176.600 0.157 0.000 1.042 529 K CA 0.263 56.638 56.287 0.147 0.000 0.958 529 K CB 0.555 33.116 32.500 0.101 0.000 0.984 529 K HN 0.644 nan 8.250 nan 0.000 0.473 530 E N 1.732 122.060 120.200 0.214 0.000 2.355 530 E HA 0.308 4.656 4.350 -0.004 0.000 0.261 530 E C -0.462 176.245 176.600 0.179 0.000 0.943 530 E CA -0.747 55.778 56.400 0.209 0.000 0.806 530 E CB 1.434 31.314 29.700 0.300 0.000 1.286 530 E HN 0.490 nan 8.360 nan 0.000 0.424 531 E N 0.615 120.903 120.200 0.146 0.000 2.232 531 E HA 0.308 4.656 4.350 -0.004 0.000 0.265 531 E C 1.041 177.724 176.600 0.138 0.000 1.001 531 E CA -0.502 55.956 56.400 0.096 0.000 0.870 531 E CB 1.493 31.219 29.700 0.044 0.000 1.175 531 E HN 0.276 nan 8.360 nan 0.000 0.407 532 L N 0.430 121.685 121.223 0.053 0.000 2.102 532 L HA 0.078 4.415 4.340 -0.004 0.000 0.202 532 L C 1.199 178.099 176.870 0.050 0.000 1.076 532 L CA 0.361 55.231 54.840 0.051 0.000 0.761 532 L CB -0.191 41.851 42.059 -0.029 0.000 0.921 532 L HN 0.505 nan 8.230 nan 0.000 0.444 533 A N 1.155 123.981 122.820 0.010 0.000 2.515 533 A HA 0.272 4.589 4.320 -0.004 0.000 0.263 533 A C -0.149 177.447 177.584 0.020 0.000 1.096 533 A CA -0.096 51.939 52.037 -0.002 0.000 0.769 533 A CB -0.669 18.315 19.000 -0.027 0.000 1.040 533 A HN 0.162 nan 8.150 nan 0.000 0.505 534 I N 4.182 124.767 120.570 0.026 0.000 2.519 534 I HA 0.284 4.452 4.170 -0.004 0.000 0.287 534 I C -1.238 174.886 176.117 0.010 0.000 1.047 534 I CA -1.160 60.155 61.300 0.024 0.000 1.381 534 I CB 0.161 38.175 38.000 0.024 0.000 1.417 534 I HN 0.563 nan 8.210 nan 0.000 0.540 535 P HA 0.000 nan 4.420 nan 0.000 0.216 535 P CA 0.000 63.102 63.100 0.003 0.000 0.800 535 P CB 0.000 31.697 31.700 -0.006 0.000 0.726