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_J 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 ELAI 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 0.000 176.324 176.300 0.041 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.639 32.600 0.066 0.000 1.302 2 K N 4.155 124.574 120.400 0.031 0.000 2.267 2 K HA 0.643 4.963 4.320 0.000 0.000 0.282 2 K C -0.479 176.140 176.600 0.032 0.000 1.078 2 K CA -0.336 55.967 56.287 0.025 0.000 0.903 2 K CB 0.799 33.309 32.500 0.016 0.000 1.111 2 K HN 0.733 nan 8.250 nan 0.000 0.475 3 Q N 0.458 120.282 119.800 0.038 0.000 2.633 3 Q HA 0.248 4.588 4.340 0.000 0.000 0.289 3 Q C -1.009 175.021 176.000 0.049 0.000 0.940 3 Q CA -1.051 54.781 55.803 0.049 0.000 0.785 3 Q CB 1.170 29.953 28.738 0.074 0.000 1.467 3 Q HN 0.519 nan 8.270 nan 0.000 0.401 4 T N -1.724 112.860 114.554 0.050 0.000 2.849 4 T HA 0.286 4.636 4.350 0.000 0.000 0.284 4 T C 1.316 176.062 174.700 0.078 0.000 1.004 4 T CA -0.140 61.988 62.100 0.046 0.000 1.021 4 T CB 1.022 69.910 68.868 0.033 0.000 1.013 4 T HN 0.438 nan 8.240 nan 0.000 0.527 5 V N 1.799 121.749 119.914 0.060 0.000 2.282 5 V HA -0.187 3.933 4.120 0.000 0.000 0.249 5 V C 3.091 179.264 176.094 0.132 0.000 1.057 5 V CA 2.500 64.852 62.300 0.085 0.000 1.032 5 V CB -1.638 30.214 31.823 0.048 0.000 0.645 5 V HN 1.090 nan 8.190 nan 0.000 0.447 6 A N -0.243 122.627 122.820 0.084 0.000 1.902 6 A HA -0.117 4.203 4.320 0.000 0.000 0.217 6 A C 2.420 180.047 177.584 0.071 0.000 1.181 6 A CA 2.091 54.170 52.037 0.071 0.000 0.623 6 A CB -0.765 18.257 19.000 0.038 0.000 0.818 6 A HN 0.596 nan 8.150 nan 0.000 0.443 7 A N -1.468 121.395 122.820 0.073 0.000 1.933 7 A HA -0.120 4.200 4.320 0.000 0.000 0.218 7 A C 2.129 179.759 177.584 0.076 0.000 1.175 7 A CA 1.658 53.731 52.037 0.060 0.000 0.628 7 A CB -0.816 18.218 19.000 0.057 0.000 0.814 7 A HN 0.770 nan 8.150 nan 0.000 0.444 8 Y N 0.570 120.879 120.300 0.016 0.000 2.181 8 Y HA -0.202 4.349 4.550 0.001 0.000 0.288 8 Y C 1.960 177.871 175.900 0.018 0.000 1.146 8 Y CA 1.843 59.956 58.100 0.021 0.000 1.164 8 Y CB -0.255 38.219 38.460 0.024 0.000 0.982 8 Y HN 0.278 nan 8.280 nan 0.000 0.515 9 I N 0.177 120.779 120.570 0.053 0.000 2.179 9 I HA -0.345 3.825 4.170 0.000 0.000 0.242 9 I C 2.713 178.767 176.117 -0.105 0.000 1.088 9 I CA 1.322 62.599 61.300 -0.037 0.000 1.357 9 I CB -0.843 37.192 38.000 0.057 0.000 1.051 9 I HN 0.350 nan 8.210 nan 0.000 0.409 10 A N 0.456 123.246 122.820 -0.050 0.000 1.902 10 A HA -0.203 4.117 4.320 0.000 0.000 0.217 10 A C 2.346 179.882 177.584 -0.080 0.000 1.181 10 A CA 1.492 53.501 52.037 -0.046 0.000 0.623 10 A CB -0.396 18.598 19.000 -0.010 0.000 0.818 10 A HN 0.194 nan 8.150 nan 0.000 0.443 11 K N -0.570 119.769 120.400 -0.100 0.000 2.097 11 K HA -0.097 4.224 4.320 0.000 0.000 0.206 11 K C 2.100 178.612 176.600 -0.147 0.000 1.049 11 K CA 1.831 58.057 56.287 -0.102 0.000 0.933 11 K CB -0.764 31.683 32.500 -0.087 0.000 0.717 11 K HN 0.544 nan 8.250 nan 0.000 0.442 12 T N 2.160 116.554 114.554 -0.267 0.000 2.777 12 T HA -0.036 4.314 4.350 0.000 0.000 0.266 12 T C 2.030 176.592 174.700 -0.230 0.000 1.040 12 T CA 0.826 62.765 62.100 -0.269 0.000 1.141 12 T CB -0.126 68.493 68.868 -0.415 0.000 0.868 12 T HN 0.107 nan 8.240 nan 0.000 0.444 13 L N 0.885 121.977 121.223 -0.218 0.000 2.042 13 L HA -0.126 4.215 4.340 0.000 0.000 0.210 13 L C 2.811 179.597 176.870 -0.138 0.000 1.076 13 L CA 1.511 56.228 54.840 -0.204 0.000 0.749 13 L CB -0.593 41.383 42.059 -0.139 0.000 0.893 13 L HN 0.356 nan 8.230 nan 0.000 0.432 14 E N -0.125 120.023 120.200 -0.088 0.000 2.085 14 E HA -0.278 4.073 4.350 0.000 0.000 0.194 14 E C 2.334 178.926 176.600 -0.013 0.000 0.994 14 E CA 1.629 58.005 56.400 -0.040 0.000 0.801 14 E CB 0.013 29.700 29.700 -0.023 0.000 0.743 14 E HN 0.327 nan 8.360 nan 0.000 0.453 15 S N -0.491 115.200 115.700 -0.015 0.000 2.402 15 S HA -0.058 4.412 4.470 0.000 0.000 0.229 15 S C 1.848 176.473 174.600 0.043 0.000 1.021 15 S CA 1.014 59.248 58.200 0.056 0.000 0.974 15 S CB -0.158 63.096 63.200 0.090 0.000 0.800 15 S HN 0.400 nan 8.310 nan 0.000 0.484 16 A N -0.234 122.515 122.820 -0.118 0.000 2.235 16 A HA 0.457 4.777 4.320 0.000 0.000 0.208 16 A C 1.667 179.319 177.584 0.113 0.000 1.172 16 A CA 0.963 52.860 52.037 -0.234 0.000 0.786 16 A CB -1.073 17.427 19.000 -0.834 0.000 0.804 16 A HN 1.370 nan 8.150 nan 0.000 0.479 17 G N -1.283 107.557 108.800 0.067 0.000 2.157 17 G HA2 -0.127 3.833 3.960 0.000 0.000 0.239 17 G HA3 -0.127 3.833 3.960 0.000 0.000 0.239 17 G C 0.490 175.396 174.900 0.010 0.000 0.982 17 G CA 0.461 45.600 45.100 0.065 0.000 0.650 17 G HN 1.771 nan 8.290 nan 0.000 0.527 18 V N -0.162 119.735 119.914 -0.030 0.000 2.673 18 V HA 0.572 4.692 4.120 0.000 0.000 0.303 18 V C 1.200 177.281 176.094 -0.021 0.000 1.046 18 V CA 1.399 63.681 62.300 -0.030 0.000 1.126 18 V CB 1.151 32.943 31.823 -0.052 0.000 0.934 18 V HN 0.348 nan 8.190 nan 0.000 0.487 19 K N 5.046 125.436 120.400 -0.016 0.000 2.370 19 K HA 0.288 4.608 4.320 0.000 0.000 0.194 19 K C 0.386 176.950 176.600 -0.061 0.000 1.070 19 K CA 0.284 56.554 56.287 -0.027 0.000 0.998 19 K CB 0.366 32.856 32.500 -0.017 0.000 0.911 19 K HN 0.897 nan 8.250 nan 0.000 0.533 20 R N 0.153 120.604 120.500 -0.080 0.000 2.663 20 R HA 0.480 4.820 4.340 0.000 0.000 0.267 20 R C -1.423 174.765 176.300 -0.186 0.000 1.038 20 R CA -0.760 55.226 56.100 -0.190 0.000 0.886 20 R CB 0.990 31.074 30.300 -0.361 0.000 1.249 20 R HN -0.143 nan 8.270 nan 0.000 0.463 21 I N 1.198 121.610 120.570 -0.263 0.000 2.465 21 I HA 0.396 4.566 4.170 0.000 0.000 0.291 21 I C -1.075 174.684 176.117 -0.597 0.000 1.014 21 I CA -0.749 60.416 61.300 -0.225 0.000 1.093 21 I CB 1.653 39.649 38.000 -0.008 0.000 1.267 21 I HN 0.480 nan 8.210 nan 0.000 0.431 22 W N 4.978 126.027 121.300 -0.419 0.000 2.390 22 W HA 0.705 5.365 4.660 0.000 0.000 0.312 22 W C 0.602 176.771 176.519 -0.584 0.000 1.123 22 W CA 0.012 57.056 57.345 -0.502 0.000 1.202 22 W CB 1.614 30.920 29.460 -0.256 0.000 1.251 22 W HN 0.620 nan 8.180 nan 0.000 0.511 23 G N 0.203 108.673 108.800 -0.551 0.000 2.428 23 G HA2 0.514 4.474 3.960 0.000 0.000 0.305 23 G HA3 0.514 4.474 3.960 0.000 0.000 0.305 23 G C -2.169 172.760 174.900 0.049 0.000 1.260 23 G CA -0.809 44.166 45.100 -0.208 0.000 0.853 23 G HN 0.273 nan 8.290 nan 0.000 0.480 24 V N 1.036 121.146 119.914 0.327 0.000 2.656 24 V HA 0.636 4.756 4.120 0.000 0.000 0.307 24 V C 0.884 177.249 176.094 0.452 0.000 1.051 24 V CA -0.095 62.436 62.300 0.385 0.000 0.893 24 V CB 1.427 33.379 31.823 0.215 0.000 0.999 24 V HN 1.294 nan 8.190 nan 0.000 0.426 25 T N 1.299 116.066 114.554 0.354 0.000 2.652 25 T HA 0.707 5.057 4.350 0.000 0.000 0.319 25 T C 0.319 175.060 174.700 0.069 0.000 1.029 25 T CA 0.225 62.379 62.100 0.091 0.000 0.990 25 T CB 1.234 70.038 68.868 -0.106 0.000 1.098 25 T HN 1.523 nan 8.240 nan 0.000 0.520 26 G N -0.854 107.950 108.800 0.007 0.000 2.387 26 G HA2 0.400 4.360 3.960 0.000 0.000 0.294 26 G HA3 0.400 4.360 3.960 0.000 0.000 0.294 26 G C -0.437 174.463 174.900 -0.001 0.000 1.509 26 G CA -0.576 44.536 45.100 0.021 0.000 0.806 26 G HN 0.482 nan 8.290 nan 0.000 0.546 27 D N 0.200 120.611 120.400 0.018 0.000 2.182 27 D HA -0.098 4.542 4.640 0.000 0.000 0.201 27 D C 2.702 179.011 176.300 0.015 0.000 0.986 27 D CA 1.971 55.979 54.000 0.014 0.000 0.847 27 D CB 0.133 40.956 40.800 0.039 0.000 0.942 27 D HN 0.399 nan 8.370 nan 0.000 0.467 28 S N -0.538 115.181 115.700 0.031 0.000 2.507 28 S HA -0.058 4.413 4.470 0.000 0.000 0.235 28 S C 1.669 176.282 174.600 0.022 0.000 0.988 28 S CA 0.400 58.620 58.200 0.034 0.000 0.944 28 S CB -0.182 63.048 63.200 0.051 0.000 0.762 28 S HN 0.251 nan 8.310 nan 0.000 0.526 29 L N 0.974 122.197 121.223 -0.001 0.000 2.700 29 L HA 0.300 4.640 4.340 0.000 0.000 0.234 29 L C 1.413 178.238 176.870 -0.075 0.000 1.156 29 L CA -0.244 54.578 54.840 -0.029 0.000 0.946 29 L CB -0.239 41.791 42.059 -0.047 0.000 1.216 29 L HN 0.121 nan 8.230 nan 0.000 0.493 30 N N 1.136 119.803 118.700 -0.056 0.000 2.069 30 N HA -0.163 4.578 4.740 0.000 0.000 0.191 30 N C 1.943 177.417 175.510 -0.060 0.000 1.031 30 N CA 1.645 54.655 53.050 -0.066 0.000 0.852 30 N CB -0.393 38.070 38.487 -0.040 0.000 1.018 30 N HN 0.361 nan 8.380 nan 0.000 0.423 31 G N 1.159 109.939 108.800 -0.033 0.000 2.491 31 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 31 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 31 G C 1.590 176.474 174.900 -0.028 0.000 1.180 31 G CA 0.834 45.922 45.100 -0.020 0.000 0.774 31 G HN 0.281 nan 8.290 nan 0.000 0.562 32 L N 1.002 122.205 121.223 -0.032 0.000 2.017 32 L HA -0.001 4.339 4.340 0.000 0.000 0.208 32 L C 3.021 179.836 176.870 -0.092 0.000 1.073 32 L CA 2.438 57.257 54.840 -0.034 0.000 0.745 32 L CB -0.737 41.319 42.059 -0.004 0.000 0.894 32 L HN 0.190 nan 8.230 nan 0.000 0.432 33 S N -0.402 115.190 115.700 -0.180 0.000 2.359 33 S HA -0.225 4.245 4.470 0.000 0.000 0.224 33 S C 1.701 176.210 174.600 -0.151 0.000 1.035 33 S CA 1.443 59.487 58.200 -0.259 0.000 1.018 33 S CB -0.548 62.452 63.200 -0.334 0.000 0.876 33 S HN 0.549 nan 8.310 nan 0.000 0.448 34 D N 1.100 121.437 120.400 -0.104 0.000 2.106 34 D HA -0.076 4.565 4.640 0.000 0.000 0.191 34 D C 2.183 178.455 176.300 -0.047 0.000 0.997 34 D CA 1.312 55.273 54.000 -0.066 0.000 0.834 34 D CB -0.243 40.530 40.800 -0.045 0.000 0.956 34 D HN 0.303 nan 8.370 nan 0.000 0.448 35 S N 0.459 116.137 115.700 -0.036 0.000 2.368 35 S HA -0.088 4.382 4.470 0.000 0.000 0.225 35 S C 2.276 176.866 174.600 -0.018 0.000 1.030 35 S CA 0.498 58.688 58.200 -0.017 0.000 0.999 35 S CB -0.219 62.979 63.200 -0.002 0.000 0.844 35 S HN 0.256 nan 8.310 nan 0.000 0.459 36 L N 1.642 122.849 121.223 -0.026 0.000 2.046 36 L HA -0.149 4.192 4.340 0.000 0.000 0.208 36 L C 2.264 179.122 176.870 -0.019 0.000 1.077 36 L CA 0.932 55.766 54.840 -0.011 0.000 0.747 36 L CB -0.754 41.308 42.059 0.005 0.000 0.896 36 L HN 0.255 nan 8.230 nan 0.000 0.432 37 N N 0.348 119.022 118.700 -0.042 0.000 2.084 37 N HA -0.155 4.586 4.740 0.000 0.000 0.190 37 N C 1.913 177.410 175.510 -0.023 0.000 1.030 37 N CA 1.270 54.297 53.050 -0.037 0.000 0.849 37 N CB -0.235 38.220 38.487 -0.053 0.000 1.012 37 N HN 0.302 nan 8.380 nan 0.000 0.423 38 R N 0.141 120.629 120.500 -0.021 0.000 2.081 38 R HA 0.003 4.343 4.340 0.000 0.000 0.235 38 R C 2.241 178.537 176.300 -0.007 0.000 1.131 38 R CA 0.945 57.038 56.100 -0.012 0.000 0.960 38 R CB -0.294 30.000 30.300 -0.009 0.000 0.856 38 R HN 0.271 nan 8.270 nan 0.000 0.436 39 M N -0.323 119.273 119.600 -0.006 0.000 2.123 39 M HA -0.013 4.468 4.480 0.000 0.000 0.263 39 M C 0.939 177.238 176.300 -0.002 0.000 1.069 39 M CA 1.711 57.009 55.300 -0.002 0.000 1.133 39 M CB 0.048 32.647 32.600 -0.002 0.000 1.356 39 M HN 0.470 nan 8.290 nan 0.000 0.415 40 G N 0.042 108.841 108.800 -0.003 0.000 2.225 40 G HA2 -0.307 3.653 3.960 0.000 0.000 0.267 40 G HA3 -0.307 3.653 3.960 0.000 0.000 0.267 40 G C 0.490 175.389 174.900 -0.001 0.000 1.024 40 G CA 0.914 46.013 45.100 -0.002 0.000 0.784 40 G HN 0.572 nan 8.290 nan 0.000 0.507 41 T N -2.914 111.640 114.554 -0.001 0.000 3.174 41 T HA 0.439 4.789 4.350 0.000 0.000 0.252 41 T C 1.261 175.957 174.700 -0.007 0.000 0.984 41 T CA 0.307 62.406 62.100 -0.003 0.000 1.113 41 T CB 0.384 69.252 68.868 -0.001 0.000 1.088 41 T HN 0.356 nan 8.240 nan 0.000 0.442 42 I N 2.706 123.274 120.570 -0.003 0.000 2.496 42 I HA 0.281 4.452 4.170 0.000 0.000 0.285 42 I C 0.300 176.418 176.117 0.003 0.000 1.080 42 I CA -0.381 60.916 61.300 -0.006 0.000 1.404 42 I CB 1.028 39.030 38.000 0.003 0.000 1.403 42 I HN 0.409 nan 8.210 nan 0.000 0.539 43 E N 7.170 127.349 120.200 -0.035 0.000 2.197 43 E HA 0.079 4.430 4.350 0.000 0.000 0.281 43 E C -1.141 175.431 176.600 -0.047 0.000 0.995 43 E CA -0.734 55.642 56.400 -0.040 0.000 0.808 43 E CB 1.119 30.759 29.700 -0.099 0.000 1.093 43 E HN 0.563 nan 8.360 nan 0.000 0.394 44 W N 7.634 128.839 121.300 -0.159 0.000 2.335 44 W HA 0.208 4.869 4.660 0.000 0.000 0.306 44 W C -1.349 175.032 176.519 -0.230 0.000 1.216 44 W CA -0.818 56.426 57.345 -0.168 0.000 1.237 44 W CB 1.057 30.459 29.460 -0.096 0.000 1.243 44 W HN 0.464 nan 8.180 nan 0.000 0.493 45 M N 6.018 125.062 119.600 -0.926 0.000 2.047 45 M HA 0.069 4.549 4.480 0.000 0.000 0.342 45 M C -0.055 175.830 176.300 -0.692 0.000 1.058 45 M CA -0.313 54.495 55.300 -0.820 0.000 0.991 45 M CB 0.843 32.588 32.600 -1.424 0.000 1.474 45 M HN 0.272 nan 8.290 nan 0.000 0.419 46 S N 3.003 118.522 115.700 -0.302 0.000 2.430 46 S HA 0.497 4.967 4.470 0.000 0.000 0.289 46 S C 0.403 175.030 174.600 0.044 0.000 1.143 46 S CA -0.382 57.791 58.200 -0.046 0.000 1.067 46 S CB 0.335 63.667 63.200 0.219 0.000 0.964 46 S HN 0.765 nan 8.310 nan 0.000 0.485 47 T N 3.132 117.737 114.554 0.086 0.000 2.884 47 T HA 0.525 4.876 4.350 0.000 0.000 0.277 47 T C 1.086 175.866 174.700 0.133 0.000 0.976 47 T CA -0.877 61.304 62.100 0.134 0.000 0.956 47 T CB 0.719 69.689 68.868 0.170 0.000 1.113 47 T HN 0.436 nan 8.240 nan 0.000 0.554 48 R N -0.385 120.195 120.500 0.133 0.000 2.173 48 R HA 0.189 4.529 4.340 0.000 0.000 0.208 48 R C 0.489 176.883 176.300 0.157 0.000 1.035 48 R CA 0.652 56.830 56.100 0.130 0.000 1.004 48 R CB -0.663 29.705 30.300 0.113 0.000 0.917 48 R HN 0.762 nan 8.270 nan 0.000 0.462 49 H N 0.094 119.204 119.070 0.066 0.000 2.759 49 H HA 0.197 4.753 4.556 0.000 0.000 0.354 49 H C -0.101 175.268 175.328 0.068 0.000 1.074 49 H CA -0.277 55.794 56.048 0.039 0.000 1.226 49 H CB 1.812 31.542 29.762 -0.053 0.000 1.648 49 H HN -0.194 nan 8.280 nan 0.000 0.529 50 E N 2.405 122.734 120.200 0.215 0.000 2.265 50 E HA -0.161 4.189 4.350 0.000 0.000 0.196 50 E C 1.669 178.430 176.600 0.267 0.000 0.996 50 E CA 1.060 57.603 56.400 0.238 0.000 0.832 50 E CB 0.257 30.089 29.700 0.220 0.000 0.756 50 E HN 0.735 nan 8.360 nan 0.000 0.491 51 E N 0.350 120.819 120.200 0.447 0.000 2.085 51 E HA -0.199 4.151 4.350 0.000 0.000 0.194 51 E C 1.747 178.441 176.600 0.157 0.000 0.994 51 E CA 1.334 57.842 56.400 0.179 0.000 0.801 51 E CB 0.114 29.800 29.700 -0.024 0.000 0.743 51 E HN 0.128 nan 8.360 nan 0.000 0.453 52 V N 1.048 121.073 119.914 0.186 0.000 2.427 52 V HA -0.231 3.889 4.120 0.000 0.000 0.248 52 V C 2.417 178.546 176.094 0.058 0.000 1.051 52 V CA 1.572 63.967 62.300 0.157 0.000 1.048 52 V CB -0.691 31.193 31.823 0.102 0.000 0.666 52 V HN 0.445 nan 8.190 nan 0.000 0.456 53 A N 0.229 123.094 122.820 0.074 0.000 1.908 53 A HA -0.173 4.148 4.320 0.000 0.000 0.218 53 A C 2.437 179.945 177.584 -0.125 0.000 1.181 53 A CA 2.277 54.334 52.037 0.034 0.000 0.627 53 A CB -0.774 18.292 19.000 0.110 0.000 0.818 53 A HN 0.567 nan 8.150 nan 0.000 0.445 54 A N -1.268 121.496 122.820 -0.094 0.000 1.873 54 A HA 0.047 4.367 4.320 0.000 0.000 0.215 54 A C 1.949 179.388 177.584 -0.242 0.000 1.186 54 A CA 1.495 53.419 52.037 -0.188 0.000 0.616 54 A CB -0.753 18.119 19.000 -0.213 0.000 0.823 54 A HN 0.427 nan 8.150 nan 0.000 0.442 55 F N 0.355 120.196 119.950 -0.182 0.000 2.095 55 F HA -0.164 4.363 4.527 0.001 0.000 0.298 55 F C 2.832 178.432 175.800 -0.334 0.000 1.104 55 F CA 1.124 58.999 58.000 -0.208 0.000 1.232 55 F CB -0.708 38.189 39.000 -0.171 0.000 0.987 55 F HN 0.262 nan 8.300 nan 0.000 0.475 56 A N -0.204 122.430 122.820 -0.310 0.000 1.902 56 A HA -0.071 4.250 4.320 0.000 0.000 0.217 56 A C 2.424 179.469 177.584 -0.898 0.000 1.181 56 A CA 1.814 53.392 52.037 -0.766 0.000 0.623 56 A CB -1.370 16.787 19.000 -1.404 0.000 0.818 56 A HN 0.317 nan 8.150 nan 0.000 0.443 57 A N -0.416 121.881 122.820 -0.872 0.000 1.908 57 A HA 0.079 4.399 4.320 0.000 0.000 0.218 57 A C 2.439 179.882 177.584 -0.236 0.000 1.181 57 A CA 2.036 53.775 52.037 -0.497 0.000 0.627 57 A CB -1.472 17.380 19.000 -0.245 0.000 0.818 57 A HN 0.777 nan 8.150 nan 0.000 0.445 58 G N -0.544 108.135 108.800 -0.202 0.000 2.440 58 G HA2 -0.038 3.922 3.960 0.000 0.000 0.218 58 G HA3 -0.038 3.922 3.960 0.000 0.000 0.218 58 G C 1.736 176.584 174.900 -0.087 0.000 1.154 58 G CA 1.567 46.599 45.100 -0.113 0.000 0.767 58 G HN 0.833 nan 8.290 nan 0.000 0.552 59 A N 0.664 123.411 122.820 -0.121 0.000 1.898 59 A HA -0.006 4.314 4.320 0.000 0.000 0.216 59 A C 2.155 179.701 177.584 -0.062 0.000 1.181 59 A CA 1.991 53.974 52.037 -0.090 0.000 0.620 59 A CB -0.476 18.451 19.000 -0.120 0.000 0.819 59 A HN 0.504 nan 8.150 nan 0.000 0.442 60 E N 0.038 120.188 120.200 -0.083 0.000 2.058 60 E HA -0.160 4.190 4.350 0.000 0.000 0.194 60 E C 2.086 178.697 176.600 0.018 0.000 0.997 60 E CA 1.252 57.657 56.400 0.008 0.000 0.801 60 E CB -0.290 29.469 29.700 0.099 0.000 0.746 60 E HN 0.514 nan 8.360 nan 0.000 0.450 61 A N 0.589 123.409 122.820 0.001 0.000 1.930 61 A HA -0.237 4.083 4.320 0.000 0.000 0.217 61 A C 2.130 179.730 177.584 0.026 0.000 1.175 61 A CA 1.692 53.739 52.037 0.016 0.000 0.627 61 A CB -0.644 18.361 19.000 0.007 0.000 0.815 61 A HN 0.355 nan 8.150 nan 0.000 0.443 62 Q N -0.096 119.715 119.800 0.019 0.000 2.061 62 Q HA -0.112 4.229 4.340 0.000 0.000 0.204 62 Q C 1.820 177.850 176.000 0.050 0.000 0.984 62 Q CA 1.951 57.779 55.803 0.042 0.000 0.846 62 Q CB -0.415 28.343 28.738 0.033 0.000 0.902 62 Q HN 0.650 nan 8.270 nan 0.000 0.421 63 L N -0.364 120.879 121.223 0.033 0.000 2.095 63 L HA -0.063 4.277 4.340 0.000 0.000 0.204 63 L C 2.462 179.352 176.870 0.033 0.000 1.080 63 L CA 1.231 56.091 54.840 0.032 0.000 0.759 63 L CB -0.409 41.661 42.059 0.017 0.000 0.914 63 L HN 0.324 nan 8.230 nan 0.000 0.439 64 S N -0.818 114.901 115.700 0.032 0.000 2.470 64 S HA 0.067 4.537 4.470 0.000 0.000 0.225 64 S C 1.677 176.294 174.600 0.028 0.000 1.006 64 S CA 0.490 58.706 58.200 0.027 0.000 0.934 64 S CB 0.130 63.347 63.200 0.028 0.000 0.778 64 S HN 0.498 nan 8.310 nan 0.000 0.517 65 G N 0.454 109.276 108.800 0.037 0.000 2.155 65 G HA2 -0.240 3.720 3.960 0.000 0.000 0.257 65 G HA3 -0.240 3.720 3.960 0.000 0.000 0.257 65 G C -0.193 174.729 174.900 0.038 0.000 0.983 65 G CA 0.498 45.622 45.100 0.041 0.000 0.676 65 G HN 0.633 nan 8.290 nan 0.000 0.528 66 E N -1.401 118.819 120.200 0.034 0.000 2.359 66 E HA 0.620 4.970 4.350 0.000 0.000 0.266 66 E C -0.131 176.487 176.600 0.030 0.000 0.920 66 E CA -1.297 55.123 56.400 0.034 0.000 0.788 66 E CB 1.734 31.445 29.700 0.018 0.000 1.279 66 E HN 0.189 nan 8.360 nan 0.000 0.438 67 L N 1.991 123.227 121.223 0.022 0.000 2.601 67 L HA 0.190 4.531 4.340 0.000 0.000 0.277 67 L C -0.712 176.159 176.870 0.000 0.000 1.219 67 L CA 0.823 55.660 54.840 -0.006 0.000 0.915 67 L CB -0.115 41.904 42.059 -0.068 0.000 1.160 67 L HN 0.585 nan 8.230 nan 0.000 0.494 68 A N 4.805 127.631 122.820 0.009 0.000 2.350 68 A HA 0.880 5.200 4.320 0.000 0.000 0.318 68 A C -1.189 176.411 177.584 0.027 0.000 1.132 68 A CA -0.595 51.466 52.037 0.041 0.000 0.811 68 A CB 1.727 20.758 19.000 0.052 0.000 1.313 68 A HN 0.548 nan 8.150 nan 0.000 0.454 69 V N -0.000 119.960 119.914 0.077 0.000 2.760 69 V HA 0.548 4.668 4.120 0.000 0.000 0.309 69 V C -0.187 175.963 176.094 0.094 0.000 1.077 69 V CA -0.576 61.750 62.300 0.044 0.000 0.910 69 V CB 1.096 32.928 31.823 0.016 0.000 1.008 69 V HN 1.449 nan 8.190 nan 0.000 0.424 70 C N 2.043 121.362 119.300 0.032 0.000 3.044 70 C HA 1.076 5.536 4.460 0.000 0.000 0.315 70 C C -0.050 174.950 174.990 0.016 0.000 1.320 70 C CA -0.572 58.466 59.018 0.033 0.000 1.582 70 C CB 1.179 28.923 27.740 0.006 0.000 2.039 70 C HN 1.455 nan 8.230 nan 0.000 0.466 71 A N 0.163 123.008 122.820 0.042 0.000 2.572 71 A HA 1.006 5.326 4.320 0.000 0.000 0.295 71 A C -0.472 177.203 177.584 0.153 0.000 1.072 71 A CA 0.249 52.358 52.037 0.119 0.000 0.691 71 A CB 1.382 20.546 19.000 0.272 0.000 1.291 71 A HN 2.412 nan 8.150 nan 0.000 0.404 72 G N 0.156 109.038 108.800 0.136 0.000 2.659 72 G HA2 0.643 4.603 3.960 0.000 0.000 0.296 72 G HA3 0.643 4.603 3.960 0.000 0.000 0.296 72 G C -0.071 174.904 174.900 0.126 0.000 1.369 72 G CA 0.241 45.427 45.100 0.143 0.000 0.937 72 G HN 1.561 nan 8.290 nan 0.000 0.485 73 S N -1.007 114.759 115.700 0.110 0.000 2.626 73 S HA 0.409 4.880 4.470 0.000 0.000 0.257 73 S C 1.183 175.820 174.600 0.062 0.000 1.288 73 S CA -0.018 58.228 58.200 0.077 0.000 0.980 73 S CB 0.153 63.387 63.200 0.057 0.000 0.975 73 S HN 1.575 nan 8.310 nan 0.000 0.577 74 C N -0.092 119.239 119.300 0.052 0.000 2.700 74 C HA 0.716 5.176 4.460 0.000 0.000 0.397 74 C C 1.861 176.852 174.990 0.000 0.000 1.301 74 C CA 0.002 59.059 59.018 0.065 0.000 2.219 74 C CB -0.990 26.792 27.740 0.070 0.000 2.699 74 C HN 1.828 nan 8.230 nan 0.000 0.669 75 G N 3.401 112.217 108.800 0.025 0.000 2.602 75 G HA2 -0.246 3.715 3.960 0.000 0.000 0.310 75 G HA3 -0.246 3.715 3.960 0.000 0.000 0.310 75 G C -1.151 173.704 174.900 -0.075 0.000 1.183 75 G CA 0.587 45.659 45.100 -0.046 0.000 0.979 75 G HN 0.610 nan 8.290 nan 0.000 0.545 76 P HA -0.006 nan 4.420 nan 0.000 0.218 76 P C 2.004 179.130 177.300 -0.291 0.000 1.148 76 P CA 2.573 65.520 63.100 -0.256 0.000 0.822 76 P CB -0.712 30.805 31.700 -0.305 0.000 0.784 77 G N 1.327 110.039 108.800 -0.146 0.000 2.511 77 G HA2 -0.306 3.655 3.960 0.000 0.000 0.216 77 G HA3 -0.306 3.655 3.960 0.000 0.000 0.216 77 G C 1.393 176.323 174.900 0.050 0.000 1.218 77 G CA 1.339 46.410 45.100 -0.050 0.000 0.788 77 G HN 0.435 nan 8.290 nan 0.000 0.560 78 N N 0.249 119.004 118.700 0.092 0.000 2.244 78 N HA -0.008 4.733 4.740 0.000 0.000 0.183 78 N C 1.970 177.663 175.510 0.305 0.000 1.016 78 N CA 1.154 54.310 53.050 0.176 0.000 0.866 78 N CB -0.441 38.151 38.487 0.175 0.000 0.980 78 N HN 0.268 nan 8.380 nan 0.000 0.430 79 L N 0.835 122.171 121.223 0.188 0.000 2.079 79 L HA -0.136 4.204 4.340 0.000 0.000 0.210 79 L C 1.841 178.866 176.870 0.259 0.000 1.081 79 L CA 1.807 56.743 54.840 0.160 0.000 0.752 79 L CB -1.103 40.962 42.059 0.011 0.000 0.896 79 L HN 0.365 nan 8.230 nan 0.000 0.433 80 H N -1.371 117.783 119.070 0.140 0.000 2.518 80 H HA -0.129 4.428 4.556 0.001 0.000 0.292 80 H C 2.068 177.525 175.328 0.214 0.000 1.068 80 H CA 0.927 57.084 56.048 0.183 0.000 1.275 80 H CB 0.043 29.835 29.762 0.051 0.000 1.375 80 H HN 0.365 nan 8.280 nan 0.000 0.563 81 L N 0.014 121.420 121.223 0.304 0.000 2.291 81 L HA -0.122 4.218 4.340 0.000 0.000 0.214 81 L C 2.394 179.363 176.870 0.164 0.000 1.120 81 L CA 0.374 55.317 54.840 0.172 0.000 0.799 81 L CB -0.127 41.973 42.059 0.068 0.000 0.925 81 L HN 0.338 nan 8.230 nan 0.000 0.446 82 I N 0.634 121.393 120.570 0.316 0.000 2.163 82 I HA -0.375 3.795 4.170 0.000 0.000 0.243 82 I C 2.340 178.600 176.117 0.239 0.000 1.085 82 I CA 1.735 63.262 61.300 0.377 0.000 1.347 82 I CB 0.029 38.212 38.000 0.305 0.000 1.044 82 I HN 0.377 nan 8.210 nan 0.000 0.408 83 N N 0.679 119.455 118.700 0.127 0.000 2.166 83 N HA -0.124 4.617 4.740 0.000 0.000 0.186 83 N C 1.800 177.173 175.510 -0.228 0.000 1.019 83 N CA 1.676 54.762 53.050 0.060 0.000 0.856 83 N CB -0.442 38.096 38.487 0.085 0.000 0.993 83 N HN 0.409 nan 8.380 nan 0.000 0.426 84 G N 0.214 108.736 108.800 -0.463 0.000 2.422 84 G HA2 -0.121 3.839 3.960 0.000 0.000 0.218 84 G HA3 -0.121 3.839 3.960 0.000 0.000 0.218 84 G C 1.505 176.094 174.900 -0.518 0.000 1.140 84 G CA 0.460 44.985 45.100 -0.958 0.000 0.775 84 G HN 0.312 nan 8.290 nan 0.000 0.545 85 L N -0.870 120.192 121.223 -0.269 0.000 2.093 85 L HA 0.054 4.394 4.340 0.000 0.000 0.208 85 L C 2.614 179.333 176.870 -0.252 0.000 1.085 85 L CA 0.562 55.262 54.840 -0.232 0.000 0.755 85 L CB -0.399 41.538 42.059 -0.203 0.000 0.904 85 L HN 0.118 nan 8.230 nan 0.000 0.435 86 F N 0.773 120.513 119.950 -0.349 0.000 2.126 86 F HA -0.295 4.233 4.527 0.000 0.000 0.299 86 F C 2.341 177.841 175.800 -0.500 0.000 1.096 86 F CA 2.072 59.767 58.000 -0.507 0.000 1.255 86 F CB -0.315 38.077 39.000 -1.013 0.000 0.997 86 F HN 0.173 nan 8.300 nan 0.000 0.479 87 D N -0.708 119.509 120.400 -0.304 0.000 2.097 87 D HA -0.190 4.451 4.640 0.000 0.000 0.195 87 D C 2.248 178.488 176.300 -0.099 0.000 0.989 87 D CA 1.658 55.596 54.000 -0.104 0.000 0.827 87 D CB -0.309 40.475 40.800 -0.026 0.000 0.966 87 D HN 0.245 nan 8.370 nan 0.000 0.456 88 C N -0.458 118.750 119.300 -0.153 0.000 2.413 88 C HA -0.120 4.341 4.460 0.000 0.000 0.276 88 C C 2.547 177.487 174.990 -0.083 0.000 1.236 88 C CA 1.154 60.105 59.018 -0.112 0.000 1.735 88 C CB -1.461 26.200 27.740 -0.133 0.000 2.031 88 C HN 0.516 nan 8.230 nan 0.000 0.474 89 H N 0.688 119.636 119.070 -0.204 0.000 2.357 89 H HA -0.021 4.535 4.556 0.001 0.000 0.301 89 H C 2.424 177.673 175.328 -0.131 0.000 1.082 89 H CA 1.480 57.412 56.048 -0.193 0.000 1.342 89 H CB -0.094 29.494 29.762 -0.290 0.000 1.389 89 H HN 0.180 nan 8.280 nan 0.000 0.511 90 R N 0.226 120.653 120.500 -0.120 0.000 2.148 90 R HA -0.020 4.320 4.340 0.000 0.000 0.227 90 R C 1.049 177.090 176.300 -0.433 0.000 1.103 90 R CA 0.777 56.775 56.100 -0.170 0.000 0.983 90 R CB -0.232 30.084 30.300 0.026 0.000 0.874 90 R HN 0.437 nan 8.270 nan 0.000 0.451 91 N N 0.407 118.914 118.700 -0.320 0.000 2.398 91 N HA -0.043 4.697 4.740 0.000 0.000 0.188 91 N C -0.550 174.759 175.510 -0.335 0.000 1.122 91 N CA 0.220 53.076 53.050 -0.324 0.000 0.866 91 N CB -0.166 38.256 38.487 -0.108 0.000 0.970 91 N HN 0.393 nan 8.380 nan 0.000 0.462 92 H N -2.113 116.924 119.070 -0.056 0.000 2.756 92 H HA -0.109 4.447 4.556 0.000 0.000 0.315 92 H C -0.386 174.938 175.328 -0.007 0.000 1.210 92 H CA 0.220 56.235 56.048 -0.055 0.000 1.150 92 H CB -2.185 27.567 29.762 -0.017 0.000 1.463 92 H HN 0.038 nan 8.280 nan 0.000 0.427 93 V N -2.142 117.803 119.914 0.053 0.000 2.715 93 V HA 0.644 4.764 4.120 0.000 0.000 0.310 93 V C -2.298 173.824 176.094 0.046 0.000 1.054 93 V CA -2.654 59.678 62.300 0.052 0.000 0.928 93 V CB 2.410 34.246 31.823 0.021 0.000 1.007 93 V HN -0.013 nan 8.190 nan 0.000 0.437 94 P HA 0.324 nan 4.420 nan 0.000 0.274 94 P C -0.769 176.544 177.300 0.021 0.000 1.291 94 P CA 0.084 63.221 63.100 0.062 0.000 0.815 94 P CB 1.108 32.849 31.700 0.068 0.000 0.897 95 V N 5.522 125.438 119.914 0.003 0.000 2.686 95 V HA 0.283 4.404 4.120 0.000 0.000 0.306 95 V C -0.093 175.974 176.094 -0.044 0.000 1.065 95 V CA -0.867 61.414 62.300 -0.032 0.000 0.894 95 V CB 2.328 34.110 31.823 -0.068 0.000 1.004 95 V HN 0.346 nan 8.190 nan 0.000 0.424 96 L N 4.679 125.873 121.223 -0.048 0.000 2.282 96 L HA 0.893 5.233 4.340 0.000 0.000 0.288 96 L C 0.245 177.071 176.870 -0.075 0.000 1.033 96 L CA 0.036 54.843 54.840 -0.056 0.000 0.807 96 L CB 1.250 43.274 42.059 -0.058 0.000 1.209 96 L HN 0.786 nan 8.230 nan 0.000 0.423 97 A N 6.532 129.282 122.820 -0.116 0.000 2.271 97 A HA 0.669 4.989 4.320 0.000 0.000 0.317 97 A C -0.546 176.969 177.584 -0.116 0.000 1.245 97 A CA -0.463 51.482 52.037 -0.154 0.000 0.857 97 A CB 0.208 19.022 19.000 -0.310 0.000 1.175 97 A HN 0.710 nan 8.150 nan 0.000 0.512 98 I N 2.787 123.326 120.570 -0.052 0.000 2.291 98 I HA 0.365 4.536 4.170 0.000 0.000 0.290 98 I C 0.695 176.807 176.117 -0.009 0.000 1.050 98 I CA -0.003 61.291 61.300 -0.010 0.000 1.245 98 I CB 1.494 39.520 38.000 0.043 0.000 1.405 98 I HN 0.680 nan 8.210 nan 0.000 0.478 99 A N 6.241 129.042 122.820 -0.032 0.000 2.366 99 A HA 0.735 5.056 4.320 0.000 0.000 0.322 99 A C 0.514 178.133 177.584 0.059 0.000 1.397 99 A CA -0.487 51.552 52.037 0.003 0.000 0.984 99 A CB 0.164 19.154 19.000 -0.016 0.000 1.149 99 A HN 0.774 nan 8.150 nan 0.000 0.540 100 A N 2.319 125.190 122.820 0.085 0.000 2.483 100 A HA 0.504 4.824 4.320 0.000 0.000 0.238 100 A C 0.142 177.824 177.584 0.164 0.000 1.070 100 A CA 0.290 52.392 52.037 0.107 0.000 0.770 100 A CB -0.001 19.052 19.000 0.088 0.000 1.008 100 A HN 1.033 nan 8.150 nan 0.000 0.497 101 H N 0.084 119.168 119.070 0.023 0.000 2.907 101 H HA 0.603 5.159 4.556 0.000 0.000 0.361 101 H C 0.087 175.420 175.328 0.009 0.000 1.194 101 H CA -0.754 55.300 56.048 0.010 0.000 1.152 101 H CB 0.962 30.725 29.762 0.001 0.000 1.867 101 H HN 0.730 nan 8.280 nan 0.000 0.561 102 I N 0.004 120.368 120.570 -0.343 0.000 3.194 102 I HA 0.352 4.522 4.170 0.000 0.000 0.283 102 I C -2.124 173.824 176.117 -0.281 0.000 1.199 102 I CA -2.009 59.151 61.300 -0.233 0.000 1.328 102 I CB 0.053 37.948 38.000 -0.175 0.000 1.404 102 I HN 0.349 nan 8.210 nan 0.000 0.618 103 P HA 0.009 nan 4.420 nan 0.000 0.265 103 P C 0.534 177.689 177.300 -0.242 0.000 1.193 103 P CA 0.036 63.022 63.100 -0.189 0.000 0.765 103 P CB 0.833 32.418 31.700 -0.191 0.000 0.823 104 S N 1.564 117.164 115.700 -0.167 0.000 2.419 104 S HA -0.179 4.292 4.470 0.000 0.000 0.235 104 S C 1.741 176.255 174.600 -0.142 0.000 1.019 104 S CA 1.491 59.605 58.200 -0.142 0.000 0.982 104 S CB -1.327 61.833 63.200 -0.067 0.000 0.789 104 S HN 0.518 nan 8.310 nan 0.000 0.490 105 S N 1.482 117.090 115.700 -0.153 0.000 2.447 105 S HA 0.011 4.482 4.470 0.000 0.000 0.233 105 S C 1.394 175.883 174.600 -0.185 0.000 1.006 105 S CA 0.661 58.777 58.200 -0.140 0.000 0.957 105 S CB -0.316 62.807 63.200 -0.127 0.000 0.773 105 S HN 0.500 nan 8.310 nan 0.000 0.507 106 E N 0.790 120.814 120.200 -0.294 0.000 2.472 106 E HA 0.358 4.708 4.350 0.000 0.000 0.196 106 E C 0.361 176.844 176.600 -0.195 0.000 1.033 106 E CA -0.273 55.908 56.400 -0.364 0.000 0.886 106 E CB -0.154 28.980 29.700 -0.944 0.000 0.944 106 E HN 0.605 nan 8.360 nan 0.000 0.492 107 I N 1.032 121.501 120.570 -0.169 0.000 2.775 107 I HA -0.019 4.151 4.170 0.000 0.000 0.290 107 I C 1.435 177.543 176.117 -0.016 0.000 1.203 107 I CA 1.258 62.496 61.300 -0.104 0.000 1.433 107 I CB 0.366 38.312 38.000 -0.091 0.000 1.354 107 I HN 0.284 nan 8.210 nan 0.000 0.579 108 G N 3.829 112.654 108.800 0.042 0.000 2.157 108 G HA2 -0.287 3.674 3.960 0.000 0.000 0.239 108 G HA3 -0.287 3.674 3.960 0.000 0.000 0.239 108 G C 0.669 175.616 174.900 0.078 0.000 0.982 108 G CA 0.443 45.599 45.100 0.092 0.000 0.650 108 G HN 0.768 nan 8.290 nan 0.000 0.527 109 S N -0.739 115.006 115.700 0.076 0.000 2.559 109 S HA 0.490 4.961 4.470 0.000 0.000 0.226 109 S C 1.686 176.354 174.600 0.114 0.000 1.000 109 S CA 1.050 59.300 58.200 0.083 0.000 0.948 109 S CB 0.790 64.034 63.200 0.073 0.000 0.870 109 S HN 2.275 nan 8.310 nan 0.000 0.497 110 G N 1.225 110.102 108.800 0.128 0.000 2.291 110 G HA2 -0.280 3.681 3.960 0.000 0.000 0.271 110 G HA3 -0.280 3.681 3.960 0.000 0.000 0.271 110 G C -0.328 174.669 174.900 0.161 0.000 1.099 110 G CA 0.021 45.195 45.100 0.123 0.000 0.919 110 G HN 0.619 nan 8.290 nan 0.000 0.496 111 Y N -0.237 120.085 120.300 0.036 0.000 2.299 111 Y HA 0.601 5.152 4.550 0.000 0.000 0.335 111 Y C 0.855 176.817 175.900 0.104 0.000 1.287 111 Y CA -1.605 56.531 58.100 0.060 0.000 1.424 111 Y CB 0.336 38.811 38.460 0.025 0.000 1.326 111 Y HN 0.417 nan 8.280 nan 0.000 0.567 112 F N 4.536 123.991 119.950 -0.826 0.000 2.579 112 F HA -0.061 4.466 4.527 0.000 0.000 0.397 112 F C 0.877 176.530 175.800 -0.246 0.000 1.027 112 F CA 0.926 58.582 58.000 -0.573 0.000 1.217 112 F CB -0.046 38.482 39.000 -0.786 0.000 0.986 112 F HN 0.784 nan 8.300 nan 0.000 0.551 113 Q N 0.800 120.240 119.800 -0.599 0.000 2.362 113 Q HA -0.339 4.002 4.340 0.000 0.000 0.220 113 Q C 0.256 176.161 176.000 -0.158 0.000 0.713 113 Q CA 1.341 56.859 55.803 -0.474 0.000 1.345 113 Q CB -1.557 26.798 28.738 -0.638 0.000 1.570 113 Q HN 0.854 nan 8.270 nan 0.000 0.701 114 E N 1.606 121.781 120.200 -0.042 0.000 2.480 114 E HA 0.120 4.470 4.350 0.000 0.000 0.258 114 E C 0.206 176.828 176.600 0.037 0.000 0.984 114 E CA 1.126 57.545 56.400 0.031 0.000 0.930 114 E CB 0.556 30.302 29.700 0.076 0.000 0.936 114 E HN 0.279 nan 8.360 nan 0.000 0.466 115 T N 1.520 116.111 114.554 0.061 0.000 2.804 115 T HA 0.371 4.722 4.350 0.000 0.000 0.290 115 T C -0.844 173.861 174.700 0.008 0.000 1.099 115 T CA -0.941 61.206 62.100 0.079 0.000 1.011 115 T CB 1.006 69.892 68.868 0.029 0.000 1.291 115 T HN 0.484 nan 8.240 nan 0.000 0.523 116 H N 0.862 119.926 119.070 -0.011 0.000 2.418 116 H HA 0.402 4.958 4.556 0.000 0.000 0.238 116 H C -2.159 173.087 175.328 -0.137 0.000 1.403 116 H CA -1.825 54.186 56.048 -0.062 0.000 1.419 116 H CB 1.108 30.853 29.762 -0.029 0.000 1.463 116 H HN 0.398 nan 8.280 nan 0.000 0.515 117 P HA -0.219 nan 4.420 nan 0.000 0.218 117 P C 1.695 179.031 177.300 0.060 0.000 1.148 117 P CA 0.973 64.057 63.100 -0.027 0.000 0.822 117 P CB 0.433 32.183 31.700 0.083 0.000 0.784 118 Q N 0.300 120.090 119.800 -0.017 0.000 2.364 118 Q HA -0.166 4.174 4.340 0.000 0.000 0.209 118 Q C 1.307 177.305 176.000 -0.004 0.000 0.977 118 Q CA 1.640 57.442 55.803 -0.002 0.000 0.885 118 Q CB -0.814 27.903 28.738 -0.036 0.000 0.941 118 Q HN 0.368 nan 8.270 nan 0.000 0.464 119 E N 0.587 120.783 120.200 -0.006 0.000 2.127 119 E HA 0.113 4.463 4.350 0.000 0.000 0.191 119 E C 2.251 178.803 176.600 -0.081 0.000 0.964 119 E CA 0.260 56.639 56.400 -0.034 0.000 0.832 119 E CB 0.050 29.730 29.700 -0.034 0.000 0.790 119 E HN 0.176 nan 8.360 nan 0.000 0.465 120 L N 0.158 121.281 121.223 -0.166 0.000 2.079 120 L HA -0.167 4.173 4.340 0.000 0.000 0.210 120 L C 1.596 178.262 176.870 -0.340 0.000 1.081 120 L CA 1.139 55.787 54.840 -0.321 0.000 0.752 120 L CB -0.205 41.505 42.059 -0.582 0.000 0.896 120 L HN 0.125 nan 8.230 nan 0.000 0.433 121 F N -0.814 119.090 119.950 -0.076 0.000 2.732 121 F HA 0.102 4.629 4.527 0.000 0.000 0.303 121 F C 2.195 177.872 175.800 -0.205 0.000 1.110 121 F CA -0.088 57.824 58.000 -0.147 0.000 1.355 121 F CB -0.448 38.459 39.000 -0.155 0.000 1.081 121 F HN -0.104 nan 8.300 nan 0.000 0.565 122 R N 0.475 120.961 120.500 -0.024 0.000 2.083 122 R HA -0.226 4.114 4.340 0.000 0.000 0.237 122 R C 2.054 178.279 176.300 -0.126 0.000 1.137 122 R CA 1.855 57.914 56.100 -0.068 0.000 0.951 122 R CB -0.491 29.781 30.300 -0.045 0.000 0.851 122 R HN 0.384 nan 8.270 nan 0.000 0.434 123 E N 0.711 120.842 120.200 -0.115 0.000 2.150 123 E HA -0.146 4.204 4.350 0.000 0.000 0.193 123 E C 0.923 177.270 176.600 -0.421 0.000 0.985 123 E CA 1.178 57.504 56.400 -0.125 0.000 0.814 123 E CB 0.138 29.891 29.700 0.089 0.000 0.752 123 E HN 0.518 nan 8.360 nan 0.000 0.466 124 C N 0.899 119.755 119.300 -0.740 0.000 2.336 124 C HA 0.573 5.033 4.460 0.000 0.000 0.332 124 C C 0.264 174.635 174.990 -1.032 0.000 1.375 124 C CA -0.459 57.903 59.018 -1.093 0.000 1.785 124 C CB -1.739 25.036 27.740 -1.608 0.000 2.407 124 C HN 0.191 nan 8.230 nan 0.000 0.562 125 S N -1.258 113.806 115.700 -1.060 0.000 2.588 125 S HA 0.476 4.946 4.470 0.000 0.000 0.269 125 S C -0.157 174.113 174.600 -0.549 0.000 1.157 125 S CA -0.420 57.217 58.200 -0.939 0.000 0.824 125 S CB 0.347 63.304 63.200 -0.405 0.000 1.126 125 S HN 0.715 nan 8.310 nan 0.000 0.464 126 H N -0.366 118.657 119.070 -0.079 0.000 2.652 126 H HA 0.399 4.955 4.556 0.000 0.000 0.274 126 H C -0.778 174.635 175.328 0.143 0.000 1.021 126 H CA -0.335 55.766 56.048 0.089 0.000 1.187 126 H CB 0.347 30.232 29.762 0.205 0.000 1.505 126 H HN 0.617 nan 8.280 nan 0.000 0.530 127 Y N 0.730 121.131 120.300 0.169 0.000 2.436 127 Y HA 0.410 4.960 4.550 0.001 0.000 0.327 127 Y C -1.961 173.953 175.900 0.024 0.000 1.138 127 Y CA -1.491 56.671 58.100 0.103 0.000 1.042 127 Y CB 1.989 40.532 38.460 0.138 0.000 1.302 127 Y HN 0.273 nan 8.280 nan 0.000 0.439 128 C N 7.146 126.126 119.300 -0.534 0.000 2.968 128 C HA 0.661 5.121 4.460 0.000 0.000 0.389 128 C C -1.970 172.783 174.990 -0.394 0.000 1.068 128 C CA -0.099 58.733 59.018 -0.311 0.000 1.272 128 C CB 0.076 27.735 27.740 -0.135 0.000 1.711 128 C HN 0.871 nan 8.230 nan 0.000 0.501 129 E N 3.149 123.167 120.200 -0.303 0.000 2.390 129 E HA 0.422 4.773 4.350 0.000 0.000 0.277 129 E C -1.495 175.071 176.600 -0.056 0.000 0.939 129 E CA -0.740 55.542 56.400 -0.196 0.000 0.769 129 E CB 2.280 31.847 29.700 -0.222 0.000 1.251 129 E HN 0.603 nan 8.360 nan 0.000 0.450 130 L N 1.371 122.577 121.223 -0.029 0.000 2.292 130 L HA 0.267 4.607 4.340 0.000 0.000 0.284 130 L C -0.845 176.048 176.870 0.037 0.000 1.065 130 L CA -0.489 54.356 54.840 0.008 0.000 0.806 130 L CB 1.217 43.286 42.059 0.017 0.000 1.175 130 L HN 0.284 nan 8.230 nan 0.000 0.431 131 V N 5.948 125.895 119.914 0.055 0.000 2.322 131 V HA 0.194 4.315 4.120 0.000 0.000 0.258 131 V C 1.051 177.177 176.094 0.053 0.000 1.074 131 V CA 0.173 62.508 62.300 0.058 0.000 0.909 131 V CB 0.109 31.971 31.823 0.065 0.000 1.090 131 V HN 1.029 nan 8.190 nan 0.000 0.486 132 S N 2.251 117.976 115.700 0.043 0.000 2.458 132 S HA 0.020 4.490 4.470 0.000 0.000 0.223 132 S C 0.962 175.574 174.600 0.020 0.000 1.019 132 S CA 0.556 58.776 58.200 0.034 0.000 0.937 132 S CB 0.257 63.475 63.200 0.029 0.000 0.788 132 S HN 0.682 nan 8.310 nan 0.000 0.511 133 S N 0.562 116.273 115.700 0.018 0.000 2.521 133 S HA 0.455 4.925 4.470 0.000 0.000 0.295 133 S C -2.513 172.088 174.600 0.001 0.000 1.098 133 S CA -1.800 56.404 58.200 0.007 0.000 0.999 133 S CB 1.556 64.758 63.200 0.004 0.000 1.034 133 S HN -0.170 nan 8.310 nan 0.000 0.483 134 P HA -0.086 nan 4.420 nan 0.000 0.217 134 P C 0.982 178.253 177.300 -0.049 0.000 1.148 134 P CA 0.965 64.049 63.100 -0.027 0.000 0.828 134 P CB 0.158 31.839 31.700 -0.031 0.000 0.783 135 E N -0.332 119.846 120.200 -0.036 0.000 2.338 135 E HA -0.172 4.179 4.350 0.000 0.000 0.197 135 E C 1.897 178.478 176.600 -0.031 0.000 1.007 135 E CA 0.918 57.293 56.400 -0.042 0.000 0.849 135 E CB -0.370 29.315 29.700 -0.025 0.000 0.774 135 E HN 0.514 nan 8.360 nan 0.000 0.506 136 Q N -0.018 119.776 119.800 -0.010 0.000 2.230 136 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 136 Q C 2.134 178.145 176.000 0.018 0.000 0.963 136 Q CA 0.389 56.202 55.803 0.016 0.000 0.866 136 Q CB -0.084 28.678 28.738 0.039 0.000 0.931 136 Q HN 0.148 nan 8.270 nan 0.000 0.452 137 I N 1.334 121.896 120.570 -0.013 0.000 2.335 137 I HA -0.164 4.006 4.170 0.000 0.000 0.251 137 I C -1.204 174.945 176.117 0.052 0.000 1.129 137 I CA 1.110 62.423 61.300 0.022 0.000 1.402 137 I CB -0.565 37.443 38.000 0.012 0.000 1.069 137 I HN 0.073 nan 8.210 nan 0.000 0.424 138 P HA -0.128 nan 4.420 nan 0.000 0.217 138 P C 1.473 178.839 177.300 0.111 0.000 1.151 138 P CA 1.359 64.498 63.100 0.066 0.000 0.828 138 P CB 0.028 31.709 31.700 -0.032 0.000 0.788 139 Q N -0.807 119.032 119.800 0.065 0.000 2.049 139 Q HA -0.058 4.282 4.340 0.000 0.000 0.198 139 Q C 2.196 178.237 176.000 0.067 0.000 0.971 139 Q CA 1.104 56.945 55.803 0.064 0.000 0.833 139 Q CB -1.494 27.277 28.738 0.054 0.000 0.896 139 Q HN 0.027 nan 8.270 nan 0.000 0.434 140 V N 0.598 120.575 119.914 0.104 0.000 2.295 140 V HA -0.229 3.891 4.120 0.000 0.000 0.246 140 V C 2.055 178.189 176.094 0.066 0.000 1.049 140 V CA 1.576 63.969 62.300 0.156 0.000 1.024 140 V CB -0.529 31.420 31.823 0.210 0.000 0.648 140 V HN 0.300 nan 8.190 nan 0.000 0.447 141 L N 0.540 121.823 121.223 0.101 0.000 2.093 141 L HA -0.039 4.302 4.340 0.000 0.000 0.208 141 L C 2.427 179.321 176.870 0.041 0.000 1.085 141 L CA 2.242 57.128 54.840 0.076 0.000 0.755 141 L CB -0.895 41.253 42.059 0.149 0.000 0.904 141 L HN 0.227 nan 8.230 nan 0.000 0.435 142 A N -0.269 122.612 122.820 0.101 0.000 1.877 142 A HA -0.183 4.137 4.320 0.000 0.000 0.216 142 A C 2.245 179.866 177.584 0.061 0.000 1.186 142 A CA 2.161 54.302 52.037 0.173 0.000 0.620 142 A CB -0.838 18.255 19.000 0.154 0.000 0.822 142 A HN 0.487 nan 8.150 nan 0.000 0.443 143 I N -0.296 120.202 120.570 -0.119 0.000 2.202 143 I HA -0.236 3.935 4.170 0.000 0.000 0.242 143 I C 3.000 178.843 176.117 -0.456 0.000 1.091 143 I CA 0.956 62.075 61.300 -0.301 0.000 1.368 143 I CB -0.436 37.285 38.000 -0.465 0.000 1.058 143 I HN 0.341 nan 8.210 nan 0.000 0.410 144 A N 0.875 123.333 122.820 -0.604 0.000 1.873 144 A HA -0.281 4.039 4.320 0.000 0.000 0.218 144 A C 2.363 179.884 177.584 -0.106 0.000 1.193 144 A CA 2.173 54.000 52.037 -0.351 0.000 0.629 144 A CB -0.713 18.228 19.000 -0.098 0.000 0.826 144 A HN 0.369 nan 8.150 nan 0.000 0.447 145 M N -2.191 117.354 119.600 -0.092 0.000 2.132 145 M HA -0.085 4.395 4.480 0.000 0.000 0.263 145 M C 2.408 178.750 176.300 0.070 0.000 1.065 145 M CA 1.772 57.001 55.300 -0.118 0.000 1.122 145 M CB -0.198 32.124 32.600 -0.464 0.000 1.365 145 M HN 0.374 nan 8.290 nan 0.000 0.411 146 R N 0.653 121.284 120.500 0.219 0.000 2.081 146 R HA -0.097 4.244 4.340 0.000 0.000 0.235 146 R C 1.989 178.334 176.300 0.074 0.000 1.131 146 R CA 1.611 57.854 56.100 0.238 0.000 0.960 146 R CB -0.021 30.371 30.300 0.153 0.000 0.856 146 R HN 0.209 nan 8.270 nan 0.000 0.436 147 K N -0.658 119.726 120.400 -0.026 0.000 2.057 147 K HA -0.050 4.270 4.320 0.000 0.000 0.206 147 K C 2.032 178.626 176.600 -0.011 0.000 1.050 147 K CA 1.275 57.471 56.287 -0.152 0.000 0.935 147 K CB -0.135 32.213 32.500 -0.254 0.000 0.715 147 K HN 0.218 nan 8.250 nan 0.000 0.439 148 A N 0.829 123.774 122.820 0.210 0.000 1.883 148 A HA -0.152 4.168 4.320 0.000 0.000 0.217 148 A C 2.331 180.029 177.584 0.191 0.000 1.186 148 A CA 1.649 53.874 52.037 0.314 0.000 0.624 148 A CB -0.657 18.434 19.000 0.153 0.000 0.822 148 A HN 0.083 nan 8.150 nan 0.000 0.444 149 V N -0.434 119.560 119.914 0.133 0.000 2.283 149 V HA -0.159 3.961 4.120 0.000 0.000 0.243 149 V C 2.514 178.675 176.094 0.111 0.000 1.039 149 V CA 1.850 64.228 62.300 0.130 0.000 1.016 149 V CB -0.614 31.317 31.823 0.179 0.000 0.650 149 V HN 0.537 nan 8.190 nan 0.000 0.449 150 L N -0.263 121.013 121.223 0.087 0.000 2.209 150 L HA -0.004 4.337 4.340 0.000 0.000 0.207 150 L C 1.940 178.820 176.870 0.017 0.000 1.094 150 L CA 1.364 56.234 54.840 0.049 0.000 0.790 150 L CB -0.450 41.630 42.059 0.034 0.000 0.932 150 L HN 0.384 nan 8.230 nan 0.000 0.447 151 N N -0.062 118.625 118.700 -0.021 0.000 2.467 151 N HA 0.011 4.752 4.740 0.000 0.000 0.184 151 N C -0.574 175.015 175.510 0.132 0.000 1.106 151 N CA -0.194 52.838 53.050 -0.030 0.000 0.892 151 N CB 0.333 38.647 38.487 -0.288 0.000 0.969 151 N HN 0.037 nan 8.380 nan 0.000 0.454 152 R N -0.006 120.603 120.500 0.183 0.000 2.983 152 R HA -0.117 4.223 4.340 0.000 0.000 0.272 152 R C -0.120 176.316 176.300 0.228 0.000 0.926 152 R CA 0.684 56.893 56.100 0.181 0.000 0.667 152 R CB -2.406 27.962 30.300 0.113 0.000 1.540 152 R HN 0.460 nan 8.270 nan 0.000 0.467 153 G N -1.464 107.495 108.800 0.266 0.000 2.428 153 G HA2 0.429 4.389 3.960 0.000 0.000 0.305 153 G HA3 0.429 4.389 3.960 0.000 0.000 0.305 153 G C -1.230 173.634 174.900 -0.060 0.000 1.260 153 G CA -0.355 44.770 45.100 0.043 0.000 0.853 153 G HN 0.161 nan 8.290 nan 0.000 0.480 154 V N 0.833 120.672 119.914 -0.125 0.000 2.481 154 V HA 0.661 4.782 4.120 0.000 0.000 0.286 154 V C 0.139 176.072 176.094 -0.269 0.000 1.042 154 V CA -0.286 61.899 62.300 -0.192 0.000 0.928 154 V CB 1.321 32.999 31.823 -0.242 0.000 0.986 154 V HN 0.700 nan 8.190 nan 0.000 0.462 155 S N 3.005 118.668 115.700 -0.063 0.000 2.513 155 S HA 0.735 5.206 4.470 0.000 0.000 0.299 155 S C -0.683 173.909 174.600 -0.014 0.000 1.087 155 S CA -0.556 57.687 58.200 0.071 0.000 1.012 155 S CB 1.998 65.311 63.200 0.189 0.000 1.044 155 S HN 0.440 nan 8.310 nan 0.000 0.485 156 V N 2.903 122.821 119.914 0.007 0.000 2.487 156 V HA 0.515 4.635 4.120 0.000 0.000 0.298 156 V C -0.679 175.424 176.094 0.015 0.000 1.028 156 V CA -0.658 61.587 62.300 -0.092 0.000 0.860 156 V CB 1.794 33.478 31.823 -0.231 0.000 0.991 156 V HN 0.667 nan 8.190 nan 0.000 0.427 157 V N 5.561 125.480 119.914 0.007 0.000 2.384 157 V HA 0.437 4.557 4.120 0.000 0.000 0.287 157 V C -0.193 175.909 176.094 0.014 0.000 1.020 157 V CA -0.566 61.766 62.300 0.053 0.000 0.850 157 V CB 1.917 33.788 31.823 0.080 0.000 0.987 157 V HN 0.623 nan 8.190 nan 0.000 0.436 158 V N 6.592 126.514 119.914 0.013 0.000 2.370 158 V HA 0.474 4.594 4.120 0.000 0.000 0.279 158 V C -0.378 175.744 176.094 0.047 0.000 1.029 158 V CA -0.489 61.811 62.300 0.000 0.000 0.870 158 V CB 1.499 33.282 31.823 -0.067 0.000 0.984 158 V HN 0.628 nan 8.190 nan 0.000 0.451 159 L N 9.019 130.290 121.223 0.080 0.000 2.427 159 L HA 0.635 4.976 4.340 0.000 0.000 0.264 159 L C -2.633 174.311 176.870 0.122 0.000 0.989 159 L CA -1.811 53.085 54.840 0.094 0.000 0.865 159 L CB 1.899 44.002 42.059 0.074 0.000 1.209 159 L HN 0.372 nan 8.230 nan 0.000 0.430 160 P HA 0.158 nan 4.420 nan 0.000 0.266 160 P C 0.832 178.154 177.300 0.037 0.000 1.195 160 P CA 0.161 63.306 63.100 0.076 0.000 0.768 160 P CB 0.860 32.570 31.700 0.017 0.000 0.838 161 G N 2.992 111.804 108.800 0.020 0.000 2.450 161 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 161 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 161 G C 1.035 175.937 174.900 0.004 0.000 1.130 161 G CA 0.689 45.799 45.100 0.017 0.000 0.760 161 G HN 0.575 nan 8.290 nan 0.000 0.557 162 D N 0.791 121.184 120.400 -0.012 0.000 2.123 162 D HA -0.090 4.550 4.640 0.000 0.000 0.200 162 D C 2.476 178.772 176.300 -0.006 0.000 0.976 162 D CA 0.936 54.926 54.000 -0.016 0.000 0.831 162 D CB -0.832 39.947 40.800 -0.034 0.000 0.974 162 D HN 0.242 nan 8.370 nan 0.000 0.469 163 V N 1.700 121.614 119.914 0.000 0.000 2.407 163 V HA -0.177 3.943 4.120 0.000 0.000 0.248 163 V C 2.937 179.041 176.094 0.017 0.000 1.055 163 V CA 1.641 63.947 62.300 0.009 0.000 1.049 163 V CB -0.986 30.848 31.823 0.019 0.000 0.662 163 V HN 0.359 nan 8.190 nan 0.000 0.455 164 A N -0.283 122.552 122.820 0.024 0.000 1.978 164 A HA -0.162 4.158 4.320 0.000 0.000 0.220 164 A C 2.104 179.701 177.584 0.022 0.000 1.170 164 A CA 1.757 53.812 52.037 0.030 0.000 0.636 164 A CB -0.475 18.543 19.000 0.030 0.000 0.810 164 A HN 0.549 nan 8.150 nan 0.000 0.448 165 L N -1.266 119.964 121.223 0.012 0.000 2.592 165 L HA 0.086 4.426 4.340 0.000 0.000 0.227 165 L C 0.657 177.530 176.870 0.006 0.000 1.127 165 L CA 0.006 54.850 54.840 0.007 0.000 0.884 165 L CB -0.065 41.994 42.059 0.000 0.000 1.065 165 L HN 0.210 nan 8.230 nan 0.000 0.457 166 K N 0.558 120.961 120.400 0.005 0.000 2.107 166 K HA 0.257 4.577 4.320 0.000 0.000 0.251 166 K C -2.300 174.302 176.600 0.003 0.000 1.012 166 K CA -1.853 54.435 56.287 0.001 0.000 0.920 166 K CB 0.328 32.825 32.500 -0.004 0.000 1.033 166 K HN -0.252 nan 8.250 nan 0.000 0.478 167 P HA -0.005 nan 4.420 nan 0.000 0.271 167 P C -1.046 176.244 177.300 -0.018 0.000 1.220 167 P CA -0.005 63.094 63.100 -0.003 0.000 0.768 167 P CB 0.784 32.481 31.700 -0.006 0.000 0.848 168 A N 6.160 128.970 122.820 -0.018 0.000 2.448 168 A HA 0.353 4.674 4.320 0.000 0.000 0.239 168 A C -2.013 175.514 177.584 -0.095 0.000 1.080 168 A CA -1.018 50.970 52.037 -0.082 0.000 0.779 168 A CB -1.367 17.589 19.000 -0.074 0.000 1.026 168 A HN 0.413 nan 8.150 nan 0.000 0.499 169 P HA 0.092 nan 4.420 nan 0.000 0.265 169 P C 0.291 177.545 177.300 -0.077 0.000 1.193 169 P CA 0.123 63.158 63.100 -0.108 0.000 0.765 169 P CB 0.455 32.072 31.700 -0.137 0.000 0.823 170 E N 2.072 122.251 120.200 -0.036 0.000 2.150 170 E HA -0.099 4.251 4.350 0.000 0.000 0.193 170 E C 1.907 178.511 176.600 0.005 0.000 0.985 170 E CA 1.194 57.589 56.400 -0.008 0.000 0.814 170 E CB -0.301 29.399 29.700 -0.001 0.000 0.752 170 E HN 0.635 nan 8.360 nan 0.000 0.466 171 G N 0.941 109.738 108.800 -0.004 0.000 2.985 171 G HA2 0.192 4.152 3.960 0.000 0.000 0.209 171 G HA3 0.192 4.152 3.960 0.000 0.000 0.209 171 G C 0.533 175.451 174.900 0.030 0.000 1.165 171 G CA 0.239 45.347 45.100 0.013 0.000 0.776 171 G HN 0.233 nan 8.290 nan 0.000 0.541 172 A N 0.714 123.540 122.820 0.010 0.000 2.483 172 A HA 0.510 4.830 4.320 0.000 0.000 0.238 172 A C 0.856 178.563 177.584 0.206 0.000 1.070 172 A CA 0.719 52.783 52.037 0.045 0.000 0.770 172 A CB 0.098 18.985 19.000 -0.188 0.000 1.008 172 A HN 0.549 nan 8.150 nan 0.000 0.497 173 T N 0.227 114.934 114.554 0.256 0.000 2.895 173 T HA 0.581 4.931 4.350 0.000 0.000 0.283 173 T C 0.464 175.333 174.700 0.281 0.000 1.014 173 T CA -0.557 61.688 62.100 0.242 0.000 1.037 173 T CB 0.940 69.905 68.868 0.162 0.000 1.006 173 T HN 0.469 nan 8.240 nan 0.000 0.468 174 M N 0.826 120.527 119.600 0.169 0.000 2.367 174 M HA 0.246 4.727 4.480 0.000 0.000 0.256 174 M C 0.394 176.757 176.300 0.104 0.000 1.091 174 M CA -0.279 55.026 55.300 0.007 0.000 1.049 174 M CB -0.105 32.447 32.600 -0.080 0.000 1.406 174 M HN 0.732 nan 8.290 nan 0.000 0.498 175 H N 0.879 119.992 119.070 0.071 0.000 2.848 175 H HA -0.002 4.554 4.556 0.000 0.000 0.341 175 H C -1.381 174.040 175.328 0.155 0.000 1.060 175 H CA 0.281 56.384 56.048 0.092 0.000 1.444 175 H CB 0.521 30.325 29.762 0.071 0.000 1.446 175 H HN 0.324 nan 8.280 nan 0.000 0.583 176 W N 7.738 128.675 121.300 -0.605 0.000 2.417 176 W HA 0.213 4.873 4.660 0.000 0.000 0.315 176 W C -1.545 174.551 176.519 -0.705 0.000 1.045 176 W CA -1.098 55.928 57.345 -0.530 0.000 1.221 176 W CB 0.685 29.860 29.460 -0.475 0.000 1.309 176 W HN 0.605 nan 8.180 nan 0.000 0.453 177 Y N 5.616 125.282 120.300 -1.056 0.000 2.365 177 Y HA 0.179 4.729 4.550 0.000 0.000 0.340 177 Y C -0.264 175.081 175.900 -0.926 0.000 1.016 177 Y CA 0.081 57.718 58.100 -0.772 0.000 1.196 177 Y CB 0.329 38.498 38.460 -0.485 0.000 1.167 177 Y HN 0.318 nan 8.280 nan 0.000 0.509 178 H N 4.611 123.121 119.070 -0.934 0.000 2.864 178 H HA 0.468 5.025 4.556 0.001 0.000 0.281 178 H C -0.292 174.812 175.328 -0.374 0.000 1.093 178 H CA 0.142 55.929 56.048 -0.434 0.000 1.453 178 H CB 0.514 30.160 29.762 -0.193 0.000 1.462 178 H HN 0.737 nan 8.280 nan 0.000 0.480 179 A N 5.962 128.790 122.820 0.014 0.000 2.260 179 A HA 0.399 4.719 4.320 0.000 0.000 0.308 179 A C -2.293 175.349 177.584 0.096 0.000 1.254 179 A CA -1.624 50.489 52.037 0.127 0.000 0.874 179 A CB 0.193 19.254 19.000 0.102 0.000 1.153 179 A HN 0.449 nan 8.150 nan 0.000 0.527 180 P HA 0.151 nan 4.420 nan 0.000 0.274 180 P C -0.371 176.959 177.300 0.049 0.000 1.256 180 P CA -0.458 62.677 63.100 0.058 0.000 0.795 180 P CB 0.386 32.111 31.700 0.042 0.000 1.038 181 Q N 1.068 120.891 119.800 0.038 0.000 2.369 181 Q HA 0.083 4.423 4.340 0.000 0.000 0.295 181 Q C -1.670 174.340 176.000 0.017 0.000 1.075 181 Q CA -0.453 55.365 55.803 0.024 0.000 0.941 181 Q CB -0.829 27.919 28.738 0.016 0.000 1.260 181 Q HN 0.434 nan 8.270 nan 0.000 0.417 182 P HA 0.191 nan 4.420 nan 0.000 0.277 182 P C -0.649 176.650 177.300 -0.001 0.000 1.271 182 P CA -0.505 62.597 63.100 0.003 0.000 0.795 182 P CB 0.621 32.319 31.700 -0.003 0.000 1.101 183 V N 1.133 121.044 119.914 -0.004 0.000 2.455 183 V HA 0.223 4.344 4.120 0.000 0.000 0.273 183 V C 0.628 176.714 176.094 -0.013 0.000 1.045 183 V CA -0.274 62.021 62.300 -0.009 0.000 0.976 183 V CB 0.854 32.672 31.823 -0.008 0.000 0.993 183 V HN 0.464 nan 8.190 nan 0.000 0.475 184 V N 3.333 123.237 119.914 -0.018 0.000 2.443 184 V HA 0.883 5.003 4.120 0.000 0.000 0.293 184 V C -0.530 175.549 176.094 -0.026 0.000 1.021 184 V CA 0.110 62.397 62.300 -0.021 0.000 0.848 184 V CB 1.850 33.661 31.823 -0.020 0.000 0.998 184 V HN 0.944 nan 8.190 nan 0.000 0.424 185 T N 6.462 121.000 114.554 -0.026 0.000 2.933 185 T HA 0.721 5.071 4.350 0.000 0.000 0.305 185 T C -2.992 171.691 174.700 -0.029 0.000 1.092 185 T CA -1.252 60.829 62.100 -0.032 0.000 1.008 185 T CB 2.123 70.972 68.868 -0.031 0.000 1.102 185 T HN 0.728 nan 8.240 nan 0.000 0.469 186 P HA 0.221 nan 4.420 nan 0.000 0.270 186 P C -0.164 177.122 177.300 -0.024 0.000 1.223 186 P CA -0.299 62.785 63.100 -0.028 0.000 0.785 186 P CB 0.315 31.996 31.700 -0.032 0.000 0.923 187 E N 0.711 120.899 120.200 -0.019 0.000 2.565 187 E HA -0.181 4.170 4.350 0.000 0.000 0.268 187 E C 1.183 177.774 176.600 -0.016 0.000 1.000 187 E CA 0.428 56.818 56.400 -0.016 0.000 0.964 187 E CB 0.268 29.960 29.700 -0.012 0.000 0.955 187 E HN 0.508 nan 8.360 nan 0.000 0.459 188 E N 2.234 122.425 120.200 -0.014 0.000 2.085 188 E HA -0.298 4.053 4.350 0.000 0.000 0.194 188 E C 1.657 178.252 176.600 -0.010 0.000 0.994 188 E CA 1.559 57.951 56.400 -0.013 0.000 0.801 188 E CB 0.128 29.822 29.700 -0.010 0.000 0.743 188 E HN 0.448 nan 8.360 nan 0.000 0.453 189 E N 0.626 120.822 120.200 -0.007 0.000 2.110 189 E HA -0.203 4.147 4.350 0.000 0.000 0.193 189 E C 1.820 178.418 176.600 -0.003 0.000 0.988 189 E CA 1.319 57.716 56.400 -0.004 0.000 0.804 189 E CB 0.008 29.706 29.700 -0.003 0.000 0.745 189 E HN 0.241 nan 8.360 nan 0.000 0.458 190 E N 0.121 120.317 120.200 -0.007 0.000 2.106 190 E HA -0.128 4.222 4.350 0.000 0.000 0.192 190 E C 2.278 178.872 176.600 -0.009 0.000 0.984 190 E CA 0.772 57.167 56.400 -0.008 0.000 0.806 190 E CB -0.267 29.426 29.700 -0.012 0.000 0.750 190 E HN 0.388 nan 8.360 nan 0.000 0.458 191 L N 0.298 121.512 121.223 -0.015 0.000 2.046 191 L HA -0.162 4.179 4.340 0.000 0.000 0.208 191 L C 2.647 179.513 176.870 -0.007 0.000 1.077 191 L CA 1.238 56.067 54.840 -0.019 0.000 0.747 191 L CB -0.373 41.669 42.059 -0.028 0.000 0.896 191 L HN 0.027 nan 8.230 nan 0.000 0.432 192 R N 0.019 120.517 120.500 -0.002 0.000 2.092 192 R HA -0.122 4.218 4.340 0.000 0.000 0.231 192 R C 2.349 178.659 176.300 0.016 0.000 1.119 192 R CA 1.041 57.145 56.100 0.007 0.000 0.970 192 R CB -0.145 30.159 30.300 0.007 0.000 0.864 192 R HN 0.323 nan 8.270 nan 0.000 0.440 193 K N 0.430 120.839 120.400 0.015 0.000 2.057 193 K HA -0.156 4.165 4.320 0.000 0.000 0.207 193 K C 2.037 178.655 176.600 0.030 0.000 1.049 193 K CA 1.028 57.330 56.287 0.023 0.000 0.931 193 K CB -0.275 32.234 32.500 0.016 0.000 0.714 193 K HN 0.049 nan 8.250 nan 0.000 0.440 194 L N 1.364 122.600 121.223 0.021 0.000 2.012 194 L HA -0.145 4.195 4.340 0.000 0.000 0.210 194 L C 2.234 179.129 176.870 0.041 0.000 1.073 194 L CA 1.918 56.775 54.840 0.028 0.000 0.748 194 L CB -0.841 41.226 42.059 0.013 0.000 0.891 194 L HN 0.128 nan 8.230 nan 0.000 0.431 195 A N -1.055 121.783 122.820 0.031 0.000 1.908 195 A HA -0.308 4.013 4.320 0.000 0.000 0.218 195 A C 2.338 179.934 177.584 0.020 0.000 1.181 195 A CA 1.916 53.971 52.037 0.031 0.000 0.627 195 A CB -0.751 18.259 19.000 0.017 0.000 0.818 195 A HN 0.680 nan 8.150 nan 0.000 0.445 196 Q N -0.637 119.186 119.800 0.037 0.000 2.084 196 Q HA -0.118 4.223 4.340 0.000 0.000 0.202 196 Q C 2.051 178.122 176.000 0.119 0.000 0.978 196 Q CA 1.440 57.286 55.803 0.072 0.000 0.844 196 Q CB -0.218 28.587 28.738 0.112 0.000 0.898 196 Q HN 0.691 nan 8.270 nan 0.000 0.426 197 L N 0.315 121.596 121.223 0.098 0.000 2.017 197 L HA -0.204 4.136 4.340 0.000 0.000 0.208 197 L C 2.221 179.136 176.870 0.075 0.000 1.073 197 L CA 1.135 56.037 54.840 0.103 0.000 0.745 197 L CB -0.186 41.912 42.059 0.066 0.000 0.894 197 L HN 0.382 nan 8.230 nan 0.000 0.432 198 L N -0.637 120.611 121.223 0.041 0.000 2.131 198 L HA -0.245 4.096 4.340 0.000 0.000 0.210 198 L C 2.742 179.580 176.870 -0.054 0.000 1.092 198 L CA 1.104 55.949 54.840 0.009 0.000 0.759 198 L CB -0.589 41.493 42.059 0.038 0.000 0.903 198 L HN 0.305 nan 8.230 nan 0.000 0.435 199 R N -0.332 120.101 120.500 -0.113 0.000 2.127 199 R HA -0.191 4.150 4.340 0.000 0.000 0.238 199 R C 1.100 177.156 176.300 -0.406 0.000 1.134 199 R CA 1.542 57.462 56.100 -0.300 0.000 0.975 199 R CB 0.012 30.044 30.300 -0.446 0.000 0.865 199 R HN 0.304 nan 8.270 nan 0.000 0.447 200 Y N -0.585 119.705 120.300 -0.017 0.000 2.607 200 Y HA 0.353 4.903 4.550 0.000 0.000 0.266 200 Y C -0.101 175.780 175.900 -0.031 0.000 1.178 200 Y CA -0.346 57.741 58.100 -0.021 0.000 1.226 200 Y CB 0.882 39.332 38.460 -0.017 0.000 1.144 200 Y HN -0.126 nan 8.280 nan 0.000 0.528 201 S N -0.622 115.109 115.700 0.053 0.000 2.578 201 S HA 0.727 5.197 4.470 0.000 0.000 0.301 201 S C -0.110 174.467 174.600 -0.038 0.000 1.091 201 S CA -0.702 57.503 58.200 0.008 0.000 1.032 201 S CB 1.843 65.039 63.200 -0.007 0.000 1.064 201 S HN 0.064 nan 8.310 nan 0.000 0.508 202 S N 1.590 117.247 115.700 -0.071 0.000 2.671 202 S HA 0.527 4.997 4.470 0.000 0.000 0.299 202 S C -0.736 173.735 174.600 -0.214 0.000 1.116 202 S CA -1.077 57.058 58.200 -0.108 0.000 0.912 202 S CB 0.861 64.009 63.200 -0.086 0.000 1.130 202 S HN 0.740 nan 8.310 nan 0.000 0.501 203 N N 0.836 119.365 118.700 -0.286 0.000 2.667 203 N HA -0.151 4.590 4.740 0.000 0.000 0.263 203 N C -1.086 174.002 175.510 -0.703 0.000 1.038 203 N CA 0.578 53.175 53.050 -0.755 0.000 0.749 203 N CB -1.403 36.539 38.487 -0.908 0.000 0.892 203 N HN 0.569 nan 8.380 nan 0.000 0.546 204 I N -0.033 120.385 120.570 -0.254 0.000 2.365 204 I HA 0.537 4.707 4.170 0.000 0.000 0.291 204 I C 0.851 177.029 176.117 0.101 0.000 1.004 204 I CA -0.624 60.617 61.300 -0.098 0.000 1.311 204 I CB 1.481 39.431 38.000 -0.084 0.000 1.401 204 I HN 0.284 nan 8.210 nan 0.000 0.491 205 A N 7.252 130.138 122.820 0.111 0.000 2.380 205 A HA 0.873 5.193 4.320 0.000 0.000 0.315 205 A C -0.830 176.787 177.584 0.055 0.000 1.101 205 A CA -0.639 51.488 52.037 0.150 0.000 0.771 205 A CB 1.218 20.342 19.000 0.207 0.000 1.287 205 A HN 0.673 nan 8.150 nan 0.000 0.436 206 L N 1.552 122.792 121.223 0.027 0.000 2.307 206 L HA 0.576 4.916 4.340 0.000 0.000 0.284 206 L C -0.396 176.479 176.870 0.008 0.000 1.023 206 L CA -0.586 54.277 54.840 0.037 0.000 0.810 206 L CB 1.710 43.797 42.059 0.046 0.000 1.231 206 L HN 0.769 nan 8.230 nan 0.000 0.423 207 M N 4.097 123.707 119.600 0.017 0.000 2.066 207 M HA 0.406 4.887 4.480 0.000 0.000 0.340 207 M C -1.187 175.126 176.300 0.022 0.000 1.053 207 M CA -0.116 55.165 55.300 -0.033 0.000 0.983 207 M CB 0.629 33.196 32.600 -0.055 0.000 1.520 207 M HN 0.561 nan 8.290 nan 0.000 0.428 208 C N 3.932 123.249 119.300 0.028 0.000 2.351 208 C HA 0.979 5.439 4.460 0.000 0.000 0.326 208 C C 0.850 175.903 174.990 0.104 0.000 1.272 208 C CA -0.735 58.326 59.018 0.072 0.000 1.650 208 C CB 0.558 28.343 27.740 0.074 0.000 2.257 208 C HN 1.016 nan 8.230 nan 0.000 0.505 209 G N 0.962 109.831 108.800 0.114 0.000 3.075 209 G HA2 0.491 4.452 3.960 0.000 0.000 0.253 209 G HA3 0.491 4.452 3.960 0.000 0.000 0.253 209 G C 0.863 175.852 174.900 0.150 0.000 1.353 209 G CA 0.376 45.563 45.100 0.147 0.000 1.051 209 G HN 0.812 nan 8.290 nan 0.000 0.553 210 S N -1.233 114.576 115.700 0.181 0.000 2.507 210 S HA 0.022 4.493 4.470 0.000 0.000 0.235 210 S C 2.209 176.814 174.600 0.010 0.000 0.988 210 S CA 1.352 59.655 58.200 0.172 0.000 0.944 210 S CB -0.361 62.991 63.200 0.253 0.000 0.762 210 S HN 0.973 nan 8.310 nan 0.000 0.526 211 G N 0.391 109.212 108.800 0.036 0.000 2.498 211 G HA2 -0.154 3.806 3.960 0.000 0.000 0.219 211 G HA3 -0.154 3.806 3.960 0.000 0.000 0.219 211 G C 1.177 176.057 174.900 -0.034 0.000 1.119 211 G CA 0.868 45.962 45.100 -0.009 0.000 0.766 211 G HN 0.661 nan 8.290 nan 0.000 0.552 212 C N 0.967 120.255 119.300 -0.019 0.000 2.576 212 C HA 0.583 5.044 4.460 0.000 0.000 0.267 212 C C 1.978 176.935 174.990 -0.056 0.000 1.364 212 C CA -0.877 58.132 59.018 -0.015 0.000 1.723 212 C CB -1.429 26.331 27.740 0.033 0.000 1.778 212 C HN 0.602 nan 8.230 nan 0.000 0.572 213 A N 0.571 123.253 122.820 -0.232 0.000 2.567 213 A HA 0.392 4.712 4.320 0.000 0.000 0.240 213 A C 1.492 179.009 177.584 -0.111 0.000 1.053 213 A CA 1.216 53.011 52.037 -0.403 0.000 0.755 213 A CB -0.513 17.985 19.000 -0.837 0.000 0.978 213 A HN 1.499 nan 8.150 nan 0.000 0.507 214 G N 0.903 109.708 108.800 0.009 0.000 2.199 214 G HA2 0.043 4.004 3.960 0.000 0.000 0.254 214 G HA3 0.043 4.004 3.960 0.000 0.000 0.254 214 G C 0.783 175.717 174.900 0.057 0.000 0.982 214 G CA 0.823 45.949 45.100 0.043 0.000 0.632 214 G HN 2.208 nan 8.290 nan 0.000 0.529 215 A N -0.237 122.617 122.820 0.056 0.000 2.535 215 A HA 0.544 4.864 4.320 0.000 0.000 0.273 215 A C 1.236 178.860 177.584 0.067 0.000 1.267 215 A CA 1.139 53.201 52.037 0.042 0.000 0.940 215 A CB -0.395 18.604 19.000 -0.002 0.000 1.101 215 A HN 0.611 nan 8.150 nan 0.000 0.521 216 H N 1.262 120.345 119.070 0.022 0.000 2.319 216 H HA -0.186 4.371 4.556 0.000 0.000 0.297 216 H C 1.969 177.295 175.328 -0.003 0.000 1.097 216 H CA 2.243 58.286 56.048 -0.008 0.000 1.285 216 H CB 0.072 29.826 29.762 -0.014 0.000 1.368 216 H HN 0.571 nan 8.280 nan 0.000 0.495 217 K N 0.410 120.900 120.400 0.150 0.000 2.032 217 K HA -0.189 4.131 4.320 0.000 0.000 0.209 217 K C 2.077 178.691 176.600 0.023 0.000 1.048 217 K CA 2.044 58.389 56.287 0.097 0.000 0.927 217 K CB 0.071 32.636 32.500 0.108 0.000 0.712 217 K HN 0.245 nan 8.250 nan 0.000 0.441 218 E N 0.897 121.106 120.200 0.016 0.000 2.072 218 E HA -0.174 4.176 4.350 0.000 0.000 0.191 218 E C 1.774 178.379 176.600 0.009 0.000 0.985 218 E CA 0.878 57.280 56.400 0.003 0.000 0.801 218 E CB -0.234 29.453 29.700 -0.022 0.000 0.750 218 E HN 0.225 nan 8.360 nan 0.000 0.452 219 L N 0.083 121.292 121.223 -0.024 0.000 2.017 219 L HA -0.141 4.200 4.340 0.000 0.000 0.208 219 L C 2.056 178.912 176.870 -0.022 0.000 1.073 219 L CA 1.502 56.338 54.840 -0.006 0.000 0.745 219 L CB -0.483 41.535 42.059 -0.067 0.000 0.894 219 L HN 0.025 nan 8.230 nan 0.000 0.432 220 V N -0.231 119.614 119.914 -0.115 0.000 2.427 220 V HA -0.262 3.859 4.120 0.000 0.000 0.248 220 V C 2.599 178.681 176.094 -0.018 0.000 1.051 220 V CA 1.876 64.141 62.300 -0.059 0.000 1.048 220 V CB -0.549 31.208 31.823 -0.110 0.000 0.666 220 V HN 0.611 nan 8.190 nan 0.000 0.456 221 E N -0.460 119.745 120.200 0.008 0.000 2.072 221 E HA -0.250 4.100 4.350 0.000 0.000 0.191 221 E C 2.104 178.708 176.600 0.007 0.000 0.985 221 E CA 1.422 57.834 56.400 0.021 0.000 0.801 221 E CB -0.168 29.558 29.700 0.042 0.000 0.750 221 E HN 0.532 nan 8.360 nan 0.000 0.452 222 F N 1.321 121.190 119.950 -0.134 0.000 2.075 222 F HA -0.095 4.432 4.527 0.001 0.000 0.297 222 F C 2.099 177.765 175.800 -0.223 0.000 1.113 222 F CA 1.621 59.536 58.000 -0.142 0.000 1.218 222 F CB -0.883 38.051 39.000 -0.110 0.000 0.984 222 F HN 0.075 nan 8.300 nan 0.000 0.472 223 A N 0.306 122.885 122.820 -0.401 0.000 1.917 223 A HA -0.121 4.200 4.320 0.000 0.000 0.219 223 A C 2.508 179.546 177.584 -0.910 0.000 1.182 223 A CA 1.939 53.561 52.037 -0.692 0.000 0.633 223 A CB -1.833 16.779 19.000 -0.645 0.000 0.819 223 A HN 0.537 nan 8.150 nan 0.000 0.448 224 G N -0.842 107.396 108.800 -0.936 0.000 2.408 224 G HA2 -0.214 3.747 3.960 0.000 0.000 0.217 224 G HA3 -0.214 3.747 3.960 0.000 0.000 0.217 224 G C 1.637 176.361 174.900 -0.293 0.000 1.150 224 G CA 1.152 45.868 45.100 -0.641 0.000 0.776 224 G HN 0.579 nan 8.290 nan 0.000 0.542 225 K N 0.443 120.691 120.400 -0.253 0.000 2.025 225 K HA 0.015 4.336 4.320 0.000 0.000 0.207 225 K C 2.311 178.791 176.600 -0.200 0.000 1.049 225 K CA 1.383 57.574 56.287 -0.160 0.000 0.933 225 K CB -0.235 32.214 32.500 -0.086 0.000 0.714 225 K HN 0.505 nan 8.250 nan 0.000 0.438 226 I N -2.626 117.746 120.570 -0.331 0.000 3.883 226 I HA 0.122 4.292 4.170 0.000 0.000 0.326 226 I C -0.745 175.227 176.117 -0.241 0.000 1.283 226 I CA -0.292 60.830 61.300 -0.296 0.000 1.161 226 I CB 0.391 38.146 38.000 -0.409 0.000 1.012 226 I HN -0.048 nan 8.210 nan 0.000 0.421 227 K N 1.489 121.736 120.400 -0.256 0.000 3.393 227 K HA -0.142 4.179 4.320 0.000 0.000 0.272 227 K C -0.171 176.357 176.600 -0.120 0.000 1.004 227 K CA 0.982 57.174 56.287 -0.159 0.000 0.764 227 K CB -2.101 30.366 32.500 -0.055 0.000 1.373 227 K HN 0.654 nan 8.250 nan 0.000 0.458 228 A N 1.505 124.188 122.820 -0.229 0.000 2.287 228 A HA 0.617 4.937 4.320 0.000 0.000 0.317 228 A C -2.078 175.450 177.584 -0.094 0.000 1.220 228 A CA -1.481 50.486 52.037 -0.117 0.000 0.835 228 A CB 1.068 19.947 19.000 -0.202 0.000 1.180 228 A HN 0.022 nan 8.150 nan 0.000 0.500 229 P HA 0.248 nan 4.420 nan 0.000 0.269 229 P C -0.653 176.626 177.300 -0.035 0.000 1.215 229 P CA 0.255 63.330 63.100 -0.041 0.000 0.780 229 P CB 0.794 32.397 31.700 -0.162 0.000 0.898 230 I N 1.917 122.469 120.570 -0.030 0.000 2.354 230 I HA 0.295 4.466 4.170 0.000 0.000 0.292 230 I C 0.494 176.566 176.117 -0.074 0.000 0.989 230 I CA -0.975 60.307 61.300 -0.029 0.000 1.188 230 I CB 1.965 39.969 38.000 0.007 0.000 1.342 230 I HN 0.115 nan 8.210 nan 0.000 0.457 231 V N 6.442 126.292 119.914 -0.107 0.000 2.667 231 V HA 0.578 4.698 4.120 0.000 0.000 0.308 231 V C -0.760 175.234 176.094 -0.166 0.000 1.048 231 V CA -0.199 61.972 62.300 -0.215 0.000 0.928 231 V CB 1.717 33.352 31.823 -0.313 0.000 1.004 231 V HN 0.812 nan 8.190 nan 0.000 0.444 232 H N 4.337 123.308 119.070 -0.166 0.000 2.524 232 H HA 0.821 5.377 4.556 0.000 0.000 0.353 232 H C -0.139 175.107 175.328 -0.137 0.000 1.136 232 H CA -0.364 55.618 56.048 -0.111 0.000 1.193 232 H CB 1.769 31.502 29.762 -0.048 0.000 1.558 232 H HN 0.980 nan 8.280 nan 0.000 0.515 233 A N 2.759 125.598 122.820 0.032 0.000 2.366 233 A HA 0.119 4.440 4.320 0.000 0.000 0.249 233 A C 1.384 179.046 177.584 0.129 0.000 1.084 233 A CA -0.543 51.542 52.037 0.081 0.000 0.794 233 A CB 0.310 19.425 19.000 0.191 0.000 1.034 233 A HN 0.721 nan 8.150 nan 0.000 0.491 234 L N 0.807 122.061 121.223 0.052 0.000 2.013 234 L HA -0.180 4.160 4.340 0.000 0.000 0.212 234 L C 2.359 179.158 176.870 -0.117 0.000 1.073 234 L CA 2.071 56.842 54.840 -0.115 0.000 0.753 234 L CB -0.542 41.286 42.059 -0.385 0.000 0.890 234 L HN 0.758 nan 8.230 nan 0.000 0.432 235 R N -0.862 119.637 120.500 -0.002 0.000 2.307 235 R HA 0.061 4.401 4.340 0.000 0.000 0.199 235 R C 1.881 178.299 176.300 0.197 0.000 1.000 235 R CA 0.691 56.867 56.100 0.127 0.000 1.023 235 R CB -0.528 29.916 30.300 0.240 0.000 0.908 235 R HN 0.550 nan 8.270 nan 0.000 0.473 236 G N 1.290 110.194 108.800 0.174 0.000 2.777 236 G HA2 -0.165 3.795 3.960 0.000 0.000 0.211 236 G HA3 -0.165 3.795 3.960 0.000 0.000 0.211 236 G C 1.323 176.254 174.900 0.053 0.000 1.149 236 G CA -0.182 45.038 45.100 0.201 0.000 0.785 236 G HN 0.203 nan 8.290 nan 0.000 0.536 237 K N 1.582 121.957 120.400 -0.041 0.000 2.020 237 K HA -0.221 4.100 4.320 0.000 0.000 0.212 237 K C 2.375 178.873 176.600 -0.171 0.000 1.050 237 K CA 1.989 58.108 56.287 -0.280 0.000 0.929 237 K CB -0.278 32.159 32.500 -0.105 0.000 0.714 237 K HN 0.513 nan 8.250 nan 0.000 0.443 238 E N -0.956 119.160 120.200 -0.141 0.000 2.265 238 E HA -0.208 4.143 4.350 0.000 0.000 0.196 238 E C 1.339 177.879 176.600 -0.100 0.000 0.996 238 E CA 1.126 57.426 56.400 -0.166 0.000 0.832 238 E CB -0.174 29.366 29.700 -0.267 0.000 0.756 238 E HN 0.535 nan 8.360 nan 0.000 0.491 239 H N -0.456 118.710 119.070 0.160 0.000 2.595 239 H HA 0.203 4.759 4.556 0.000 0.000 0.265 239 H C 1.472 176.938 175.328 0.229 0.000 0.953 239 H CA 0.728 56.917 56.048 0.234 0.000 1.197 239 H CB 1.235 31.088 29.762 0.152 0.000 1.438 239 H HN 0.126 nan 8.280 nan 0.000 0.531 240 V N -0.271 119.744 119.914 0.170 0.000 3.350 240 V HA 0.015 4.136 4.120 0.000 0.000 0.246 240 V C 1.027 177.066 176.094 -0.092 0.000 1.363 240 V CA 0.095 62.407 62.300 0.020 0.000 1.162 240 V CB 1.115 32.938 31.823 -0.001 0.000 0.947 240 V HN 0.149 nan 8.190 nan 0.000 0.454 241 E N 1.414 121.550 120.200 -0.106 0.000 2.232 241 E HA 0.258 4.608 4.350 0.000 0.000 0.296 241 E C -1.144 175.548 176.600 0.153 0.000 1.372 241 E CA -0.233 56.121 56.400 -0.077 0.000 1.527 241 E CB -0.033 29.519 29.700 -0.246 0.000 1.424 241 E HN 0.680 nan 8.360 nan 0.000 0.485 242 Y N -2.785 117.562 120.300 0.077 0.000 2.620 242 Y HA 0.222 4.772 4.550 0.000 0.000 0.331 242 Y C -0.676 175.316 175.900 0.153 0.000 1.173 242 Y CA -1.643 56.496 58.100 0.066 0.000 1.076 242 Y CB 0.439 38.897 38.460 -0.003 0.000 1.336 242 Y HN -0.058 nan 8.280 nan 0.000 0.459 243 D N 1.760 122.272 120.400 0.187 0.000 2.720 243 D HA -0.233 4.407 4.640 0.000 0.000 0.229 243 D C -0.857 175.496 176.300 0.087 0.000 1.198 243 D CA 1.565 55.645 54.000 0.134 0.000 0.639 243 D CB -0.796 40.116 40.800 0.186 0.000 1.003 243 D HN 0.687 nan 8.370 nan 0.000 0.411 244 N N 0.137 118.836 118.700 -0.001 0.000 2.653 244 N HA 0.169 4.909 4.740 0.000 0.000 0.261 244 N C -2.173 173.234 175.510 -0.172 0.000 1.216 244 N CA -1.433 51.571 53.050 -0.076 0.000 0.784 244 N CB 1.324 39.762 38.487 -0.082 0.000 1.327 244 N HN -0.192 nan 8.380 nan 0.000 0.539 245 P HA 0.034 nan 4.420 nan 0.000 0.242 245 P C 0.190 177.127 177.300 -0.606 0.000 1.197 245 P CA 0.684 63.495 63.100 -0.482 0.000 0.765 245 P CB 0.051 31.392 31.700 -0.599 0.000 0.936 246 Y N -0.823 119.405 120.300 -0.119 0.000 2.478 246 Y HA 0.178 4.729 4.550 0.000 0.000 0.261 246 Y C 1.160 176.949 175.900 -0.185 0.000 1.127 246 Y CA -0.769 57.248 58.100 -0.139 0.000 1.288 246 Y CB -0.326 38.061 38.460 -0.122 0.000 1.084 246 Y HN -0.038 nan 8.280 nan 0.000 0.530 247 D N 1.447 121.774 120.400 -0.122 0.000 2.348 247 D HA 0.114 4.754 4.640 0.000 0.000 0.253 247 D C 0.598 176.625 176.300 -0.454 0.000 1.161 247 D CA 0.310 54.209 54.000 -0.167 0.000 0.876 247 D CB 1.788 42.543 40.800 -0.074 0.000 1.160 247 D HN 0.172 nan 8.370 nan 0.000 0.459 248 V N 1.372 121.060 119.914 -0.378 0.000 3.070 248 V HA 0.566 4.686 4.120 0.000 0.000 0.345 248 V C 0.734 176.724 176.094 -0.174 0.000 1.403 248 V CA 0.563 62.566 62.300 -0.494 0.000 1.155 248 V CB -0.098 31.603 31.823 -0.202 0.000 1.140 248 V HN 0.814 nan 8.190 nan 0.000 0.505 249 G N 0.878 109.560 108.800 -0.198 0.000 2.418 249 G HA2 -0.073 3.887 3.960 0.000 0.000 0.206 249 G HA3 -0.073 3.887 3.960 0.000 0.000 0.206 249 G C -0.711 173.638 174.900 -0.918 0.000 1.202 249 G CA -0.153 44.719 45.100 -0.380 0.000 1.061 249 G HN 0.506 nan 8.290 nan 0.000 0.563 250 M N 0.736 119.614 119.600 -1.204 0.000 2.619 250 M HA 0.596 5.077 4.480 0.000 0.000 0.297 250 M C 0.469 176.357 176.300 -0.687 0.000 1.229 250 M CA -0.521 54.255 55.300 -0.873 0.000 0.860 250 M CB 2.569 34.780 32.600 -0.649 0.000 1.741 250 M HN 0.899 nan 8.290 nan 0.000 0.462 251 T N -1.184 113.066 114.554 -0.506 0.000 2.855 251 T HA 0.925 5.275 4.350 0.000 0.000 0.275 251 T C 0.360 174.835 174.700 -0.375 0.000 1.022 251 T CA -0.167 61.728 62.100 -0.342 0.000 0.977 251 T CB 1.065 69.785 68.868 -0.248 0.000 1.559 251 T HN 1.100 nan 8.240 nan 0.000 0.600 252 G N -0.698 107.630 108.800 -0.786 0.000 2.795 252 G HA2 -0.135 3.825 3.960 0.000 0.000 0.664 252 G HA3 -0.135 3.825 3.960 0.000 0.000 0.664 252 G C 0.378 174.814 174.900 -0.773 0.000 1.381 252 G CA -0.253 44.105 45.100 -1.236 0.000 0.853 252 G HN 0.801 nan 8.290 nan 0.000 0.545 253 L N 0.198 121.075 121.223 -0.577 0.000 2.191 253 L HA -0.017 4.323 4.340 0.000 0.000 0.212 253 L C 2.711 179.497 176.870 -0.141 0.000 1.103 253 L CA 2.043 56.759 54.840 -0.206 0.000 0.769 253 L CB -0.355 41.631 42.059 -0.122 0.000 0.908 253 L HN 0.677 nan 8.230 nan 0.000 0.438 254 I N -3.594 116.878 120.570 -0.164 0.000 3.883 254 I HA 0.283 4.453 4.170 0.000 0.000 0.326 254 I C 1.305 177.405 176.117 -0.029 0.000 1.283 254 I CA -0.150 61.105 61.300 -0.075 0.000 1.161 254 I CB -0.482 37.464 38.000 -0.090 0.000 1.012 254 I HN -0.025 nan 8.210 nan 0.000 0.421 255 G N 1.726 110.456 108.800 -0.117 0.000 2.489 255 G HA2 0.449 4.409 3.960 0.000 0.000 0.271 255 G HA3 0.449 4.409 3.960 0.000 0.000 0.271 255 G C -0.519 174.410 174.900 0.047 0.000 1.427 255 G CA -0.258 44.734 45.100 -0.180 0.000 1.057 255 G HN 0.408 nan 8.290 nan 0.000 0.532 256 F N -3.422 116.484 119.950 -0.073 0.000 2.726 256 F HA 0.539 5.067 4.527 0.001 0.000 0.324 256 F C 1.428 177.215 175.800 -0.023 0.000 1.140 256 F CA -0.518 57.450 58.000 -0.052 0.000 0.964 256 F CB 0.962 39.934 39.000 -0.047 0.000 1.399 256 F HN 0.467 nan 8.300 nan 0.000 0.491 257 S N 0.031 115.844 115.700 0.189 0.000 2.365 257 S HA -0.244 4.227 4.470 0.000 0.000 0.225 257 S C 1.863 176.495 174.600 0.053 0.000 1.039 257 S CA 1.865 60.089 58.200 0.040 0.000 1.033 257 S CB -1.401 61.858 63.200 0.099 0.000 0.887 257 S HN 0.857 nan 8.310 nan 0.000 0.447 258 S N 2.282 118.090 115.700 0.180 0.000 2.356 258 S HA 0.022 4.492 4.470 0.000 0.000 0.223 258 S C 2.176 176.783 174.600 0.012 0.000 1.032 258 S CA 1.077 59.375 58.200 0.164 0.000 1.005 258 S CB -1.752 61.629 63.200 0.301 0.000 0.867 258 S HN 0.721 nan 8.310 nan 0.000 0.449 259 G N 0.906 109.619 108.800 -0.145 0.000 2.421 259 G HA2 -0.152 3.809 3.960 0.000 0.000 0.216 259 G HA3 -0.152 3.809 3.960 0.000 0.000 0.216 259 G C 1.189 176.002 174.900 -0.145 0.000 1.171 259 G CA 0.868 45.807 45.100 -0.269 0.000 0.775 259 G HN 0.487 nan 8.290 nan 0.000 0.543 260 F N 1.482 121.293 119.950 -0.231 0.000 2.046 260 F HA -0.142 4.385 4.527 0.000 0.000 0.297 260 F C 2.777 178.533 175.800 -0.074 0.000 1.123 260 F CA 2.069 59.979 58.000 -0.151 0.000 1.199 260 F CB -0.445 38.431 39.000 -0.207 0.000 0.972 260 F HN 0.198 nan 8.300 nan 0.000 0.474 261 H N -0.659 118.386 119.070 -0.042 0.000 2.387 261 H HA -0.079 4.477 4.556 0.000 0.000 0.299 261 H C 2.303 177.572 175.328 -0.098 0.000 1.090 261 H CA 1.867 57.844 56.048 -0.119 0.000 1.332 261 H CB -1.139 28.646 29.762 0.038 0.000 1.386 261 H HN 0.270 nan 8.280 nan 0.000 0.516 262 T N 1.443 116.015 114.554 0.031 0.000 2.746 262 T HA -0.124 4.226 4.350 0.000 0.000 0.267 262 T C 2.268 177.017 174.700 0.081 0.000 1.039 262 T CA 0.965 63.072 62.100 0.012 0.000 1.142 262 T CB -0.052 68.752 68.868 -0.106 0.000 0.866 262 T HN 0.158 nan 8.240 nan 0.000 0.444 263 M N 0.505 120.071 119.600 -0.057 0.000 2.086 263 M HA 0.018 4.498 4.480 0.000 0.000 0.261 263 M C 2.324 178.577 176.300 -0.079 0.000 1.067 263 M CA 1.413 56.662 55.300 -0.084 0.000 1.116 263 M CB -0.717 31.772 32.600 -0.186 0.000 1.348 263 M HN 0.245 nan 8.290 nan 0.000 0.407 264 M N -0.010 119.472 119.600 -0.196 0.000 2.229 264 M HA -0.146 4.334 4.480 0.000 0.000 0.264 264 M C 1.205 177.472 176.300 -0.056 0.000 1.063 264 M CA 1.329 56.515 55.300 -0.189 0.000 1.114 264 M CB -1.433 30.917 32.600 -0.416 0.000 1.387 264 M HN 0.242 nan 8.290 nan 0.000 0.420 265 N N 0.462 119.177 118.700 0.024 0.000 2.353 265 N HA 0.154 4.894 4.740 0.000 0.000 0.185 265 N C 0.398 175.922 175.510 0.023 0.000 1.098 265 N CA 0.151 53.244 53.050 0.072 0.000 0.872 265 N CB -0.057 38.528 38.487 0.164 0.000 0.970 265 N HN 0.182 nan 8.380 nan 0.000 0.467 266 A N 0.707 123.543 122.820 0.028 0.000 2.531 266 A HA 0.060 4.381 4.320 0.000 0.000 0.236 266 A C 0.615 178.073 177.584 -0.211 0.000 1.062 266 A CA 0.134 52.042 52.037 -0.215 0.000 0.760 266 A CB 0.309 19.288 19.000 -0.035 0.000 0.995 266 A HN 0.038 nan 8.150 nan 0.000 0.501 267 D N 0.069 120.284 120.400 -0.309 0.000 2.346 267 D HA 0.112 4.752 4.640 0.000 0.000 0.206 267 D C -0.142 176.085 176.300 -0.121 0.000 1.001 267 D CA 1.274 55.166 54.000 -0.180 0.000 0.871 267 D CB 0.401 41.088 40.800 -0.188 0.000 0.943 267 D HN 0.500 nan 8.370 nan 0.000 0.518 268 T N 0.723 115.197 114.554 -0.134 0.000 2.991 268 T HA 0.453 4.803 4.350 0.000 0.000 0.303 268 T C -1.201 173.477 174.700 -0.036 0.000 1.015 268 T CA -0.585 61.475 62.100 -0.066 0.000 1.007 268 T CB 2.274 71.103 68.868 -0.065 0.000 1.034 268 T HN -0.169 nan 8.240 nan 0.000 0.446 269 L N 4.021 125.250 121.223 0.011 0.000 2.381 269 L HA 0.773 5.114 4.340 0.000 0.000 0.274 269 L C -1.263 175.646 176.870 0.066 0.000 0.988 269 L CA -0.641 54.228 54.840 0.048 0.000 0.824 269 L CB 1.781 43.891 42.059 0.084 0.000 1.263 269 L HN 0.501 nan 8.230 nan 0.000 0.410 270 V N 6.354 126.314 119.914 0.078 0.000 2.334 270 V HA 0.388 4.508 4.120 0.000 0.000 0.281 270 V C 0.018 176.173 176.094 0.101 0.000 1.016 270 V CA -0.590 61.768 62.300 0.097 0.000 0.832 270 V CB 1.264 33.174 31.823 0.145 0.000 0.999 270 V HN 0.559 nan 8.190 nan 0.000 0.439 271 L N 6.467 127.751 121.223 0.101 0.000 2.283 271 L HA 0.465 4.805 4.340 0.000 0.000 0.287 271 L C -0.478 176.443 176.870 0.084 0.000 1.073 271 L CA -0.111 54.798 54.840 0.114 0.000 0.822 271 L CB 0.547 42.693 42.059 0.145 0.000 1.186 271 L HN 0.458 nan 8.230 nan 0.000 0.436 272 L N 3.845 125.115 121.223 0.078 0.000 2.295 272 L HA 0.407 4.747 4.340 0.000 0.000 0.281 272 L C 0.960 177.863 176.870 0.055 0.000 1.018 272 L CA -0.514 54.356 54.840 0.051 0.000 0.841 272 L CB 1.423 43.510 42.059 0.046 0.000 1.218 272 L HN 0.877 nan 8.230 nan 0.000 0.424 273 G N 1.779 110.605 108.800 0.044 0.000 2.371 273 G HA2 -0.254 3.707 3.960 0.000 0.000 0.299 273 G HA3 -0.254 3.707 3.960 0.000 0.000 0.299 273 G C 0.058 175.009 174.900 0.086 0.000 1.014 273 G CA 0.803 45.930 45.100 0.045 0.000 1.097 273 G HN 0.606 nan 8.290 nan 0.000 0.512 274 T N -1.413 113.211 114.554 0.117 0.000 2.906 274 T HA 0.662 5.012 4.350 0.000 0.000 0.295 274 T C 0.461 175.288 174.700 0.211 0.000 1.061 274 T CA -0.353 61.849 62.100 0.170 0.000 1.000 274 T CB 1.759 70.740 68.868 0.187 0.000 1.103 274 T HN 0.208 nan 8.240 nan 0.000 0.486 275 Q N 1.740 121.682 119.800 0.236 0.000 2.118 275 Q HA 0.274 4.614 4.340 0.000 0.000 0.219 275 Q C -0.548 175.535 176.000 0.138 0.000 0.794 275 Q CA -0.465 55.487 55.803 0.249 0.000 1.035 275 Q CB 0.430 29.294 28.738 0.210 0.000 1.177 275 Q HN 0.713 nan 8.270 nan 0.000 0.478 276 F N 3.952 123.925 119.950 0.038 0.000 2.417 276 F HA -0.063 4.465 4.527 0.001 0.000 0.412 276 F C -1.704 173.934 175.800 -0.270 0.000 0.964 276 F CA -0.664 57.284 58.000 -0.088 0.000 1.081 276 F CB 0.960 39.941 39.000 -0.030 0.000 0.909 276 F HN 0.083 nan 8.300 nan 0.000 0.522 277 P HA -0.020 nan 4.420 nan 0.000 0.261 277 P C -0.830 175.895 177.300 -0.958 0.000 1.268 277 P CA 0.507 62.751 63.100 -1.426 0.000 0.833 277 P CB 0.030 30.971 31.700 -1.266 0.000 1.231 278 Y N 0.882 120.780 120.300 -0.671 0.000 2.650 278 Y HA 0.326 4.876 4.550 0.001 0.000 0.343 278 Y C 1.888 177.956 175.900 0.280 0.000 1.078 278 Y CA -0.429 57.570 58.100 -0.168 0.000 1.356 278 Y CB -0.064 38.267 38.460 -0.216 0.000 1.204 278 Y HN -0.234 nan 8.280 nan 0.000 0.508 279 R N 1.667 122.408 120.500 0.401 0.000 2.127 279 R HA -0.185 4.155 4.340 0.000 0.000 0.238 279 R C 2.033 178.608 176.300 0.458 0.000 1.134 279 R CA 1.352 57.744 56.100 0.487 0.000 0.975 279 R CB -0.111 30.368 30.300 0.298 0.000 0.865 279 R HN 0.722 nan 8.270 nan 0.000 0.447 280 A N -0.220 122.793 122.820 0.323 0.000 2.168 280 A HA -0.035 4.285 4.320 0.000 0.000 0.215 280 A C 1.289 178.890 177.584 0.028 0.000 1.152 280 A CA 0.701 52.807 52.037 0.116 0.000 0.716 280 A CB -0.274 18.700 19.000 -0.042 0.000 0.794 280 A HN 0.224 nan 8.150 nan 0.000 0.465 281 F N -1.985 118.140 119.950 0.291 0.000 2.765 281 F HA 0.220 4.748 4.527 0.000 0.000 0.302 281 F C 0.244 176.075 175.800 0.053 0.000 1.111 281 F CA -0.173 57.959 58.000 0.219 0.000 1.359 281 F CB -0.145 39.047 39.000 0.321 0.000 1.097 281 F HN 0.136 nan 8.300 nan 0.000 0.577 282 Y N 2.024 122.503 120.300 0.299 0.000 2.304 282 Y HA 0.264 4.814 4.550 0.001 0.000 0.327 282 Y C -1.713 174.232 175.900 0.075 0.000 1.209 282 Y CA -3.079 55.122 58.100 0.168 0.000 1.299 282 Y CB -0.162 38.404 38.460 0.175 0.000 1.249 282 Y HN -0.203 nan 8.280 nan 0.000 0.519 283 P HA -0.028 nan 4.420 nan 0.000 0.268 283 P C 0.434 177.789 177.300 0.091 0.000 1.205 283 P CA 0.071 63.222 63.100 0.086 0.000 0.771 283 P CB 1.220 32.953 31.700 0.056 0.000 0.858 284 T N -2.025 112.560 114.554 0.052 0.000 3.051 284 T HA -0.021 4.329 4.350 0.000 0.000 0.255 284 T C 1.105 175.819 174.700 0.024 0.000 1.085 284 T CA 0.794 62.920 62.100 0.043 0.000 1.109 284 T CB -0.324 68.564 68.868 0.034 0.000 0.921 284 T HN 0.241 nan 8.240 nan 0.000 0.488 285 D N 1.256 121.663 120.400 0.013 0.000 2.392 285 D HA 0.428 5.069 4.640 0.000 0.000 0.206 285 D C 0.934 177.230 176.300 -0.007 0.000 1.046 285 D CA 0.141 54.141 54.000 -0.001 0.000 0.865 285 D CB 0.221 41.016 40.800 -0.009 0.000 0.969 285 D HN 0.618 nan 8.370 nan 0.000 0.509 286 A N 0.398 123.217 122.820 -0.002 0.000 2.366 286 A HA 0.364 4.684 4.320 0.000 0.000 0.249 286 A C 0.255 177.836 177.584 -0.005 0.000 1.084 286 A CA -0.242 51.789 52.037 -0.010 0.000 0.794 286 A CB 0.334 19.335 19.000 0.001 0.000 1.034 286 A HN 0.063 nan 8.150 nan 0.000 0.491 287 K N 0.779 121.172 120.400 -0.012 0.000 2.297 287 K HA 0.490 4.811 4.320 0.000 0.000 0.286 287 K C -1.021 175.583 176.600 0.006 0.000 1.053 287 K CA 0.398 56.682 56.287 -0.005 0.000 0.940 287 K CB 0.077 32.572 32.500 -0.008 0.000 1.019 287 K HN 0.500 nan 8.250 nan 0.000 0.475 288 I N 6.212 126.787 120.570 0.008 0.000 2.406 288 I HA 0.366 4.536 4.170 0.000 0.000 0.290 288 I C -0.433 175.693 176.117 0.015 0.000 0.999 288 I CA -0.807 60.503 61.300 0.018 0.000 1.124 288 I CB 1.399 39.403 38.000 0.005 0.000 1.289 288 I HN 0.458 nan 8.210 nan 0.000 0.441 289 I N 5.751 126.340 120.570 0.031 0.000 2.433 289 I HA 0.391 4.562 4.170 0.000 0.000 0.292 289 I C -0.466 175.672 176.117 0.036 0.000 1.001 289 I CA -0.463 60.855 61.300 0.030 0.000 1.119 289 I CB 1.968 39.994 38.000 0.042 0.000 1.289 289 I HN 0.558 nan 8.210 nan 0.000 0.438 290 Q N 6.593 126.407 119.800 0.022 0.000 2.304 290 Q HA 0.643 4.983 4.340 0.000 0.000 0.270 290 Q C -1.752 174.255 176.000 0.012 0.000 1.035 290 Q CA -0.551 55.268 55.803 0.027 0.000 0.781 290 Q CB 2.212 30.962 28.738 0.020 0.000 1.261 290 Q HN 0.607 nan 8.270 nan 0.000 0.444 291 I N 3.168 123.745 120.570 0.012 0.000 2.406 291 I HA 0.521 4.691 4.170 0.000 0.000 0.290 291 I C -0.788 175.327 176.117 -0.002 0.000 0.999 291 I CA -0.621 60.675 61.300 -0.008 0.000 1.124 291 I CB 1.744 39.726 38.000 -0.030 0.000 1.289 291 I HN 0.618 nan 8.210 nan 0.000 0.441 292 D N 4.875 125.269 120.400 -0.010 0.000 2.654 292 D HA 0.311 4.951 4.640 0.000 0.000 0.231 292 D C 0.378 176.664 176.300 -0.023 0.000 1.239 292 D CA -0.465 53.529 54.000 -0.011 0.000 0.790 292 D CB 2.544 43.345 40.800 0.001 0.000 1.480 292 D HN 0.530 nan 8.370 nan 0.000 0.442 293 I N -0.390 120.161 120.570 -0.032 0.000 3.059 293 I HA 0.171 4.341 4.170 0.000 0.000 0.270 293 I C 0.705 176.801 176.117 -0.034 0.000 1.238 293 I CA 0.151 61.430 61.300 -0.035 0.000 1.478 293 I CB -0.132 37.843 38.000 -0.041 0.000 1.097 293 I HN -0.033 nan 8.210 nan 0.000 0.455 294 N N 1.801 120.479 118.700 -0.037 0.000 2.476 294 N HA 0.300 5.040 4.740 0.000 0.000 0.257 294 N C -1.982 173.516 175.510 -0.020 0.000 0.970 294 N CA -2.538 50.491 53.050 -0.034 0.000 0.938 294 N CB 1.712 40.166 38.487 -0.054 0.000 1.144 294 N HN -0.205 nan 8.380 nan 0.000 0.500 295 P HA -0.103 nan 4.420 nan 0.000 0.217 295 P C 0.676 177.969 177.300 -0.012 0.000 1.148 295 P CA 1.107 64.199 63.100 -0.013 0.000 0.828 295 P CB 0.266 31.960 31.700 -0.010 0.000 0.783 296 A N -1.090 121.726 122.820 -0.007 0.000 2.121 296 A HA -0.079 4.241 4.320 0.000 0.000 0.218 296 A C 2.164 179.741 177.584 -0.012 0.000 1.154 296 A CA 1.521 53.556 52.037 -0.004 0.000 0.679 296 A CB -1.073 17.935 19.000 0.014 0.000 0.795 296 A HN 0.135 nan 8.150 nan 0.000 0.458 297 S N -0.569 115.127 115.700 -0.005 0.000 2.501 297 S HA 0.219 4.690 4.470 0.000 0.000 0.220 297 S C 0.599 175.194 174.600 -0.008 0.000 0.997 297 S CA -0.140 58.066 58.200 0.010 0.000 0.919 297 S CB -0.176 63.042 63.200 0.031 0.000 0.778 297 S HN 0.507 nan 8.310 nan 0.000 0.523 298 I N 2.201 122.759 120.570 -0.020 0.000 2.421 298 I HA 0.258 4.429 4.170 0.000 0.000 0.291 298 I C 1.290 177.376 176.117 -0.051 0.000 1.089 298 I CA 0.093 61.378 61.300 -0.025 0.000 1.354 298 I CB 0.313 38.301 38.000 -0.020 0.000 1.413 298 I HN 0.366 nan 8.210 nan 0.000 0.513 299 G N 4.514 113.274 108.800 -0.066 0.000 2.143 299 G HA2 -0.303 3.657 3.960 0.000 0.000 0.249 299 G HA3 -0.303 3.657 3.960 0.000 0.000 0.249 299 G C 0.972 175.780 174.900 -0.152 0.000 0.981 299 G CA 0.307 45.349 45.100 -0.097 0.000 0.665 299 G HN 0.784 nan 8.290 nan 0.000 0.528 300 A N -0.522 122.171 122.820 -0.212 0.000 1.968 300 A HA 0.218 4.539 4.320 0.000 0.000 0.217 300 A C 1.569 178.723 177.584 -0.717 0.000 1.169 300 A CA 1.869 53.633 52.037 -0.455 0.000 0.638 300 A CB -0.221 18.463 19.000 -0.526 0.000 0.812 300 A HN 0.705 nan 8.150 nan 0.000 0.446 301 H N -1.461 117.579 119.070 -0.051 0.000 3.052 301 H HA 0.281 4.837 4.556 0.001 0.000 0.257 301 H C -0.277 174.901 175.328 -0.249 0.000 1.193 301 H CA 0.622 56.643 56.048 -0.046 0.000 1.072 301 H CB 0.147 29.967 29.762 0.097 0.000 1.685 301 H HN 0.554 nan 8.280 nan 0.000 0.630 302 S N 0.249 115.800 115.700 -0.249 0.000 2.595 302 S HA 0.355 4.826 4.470 0.000 0.000 0.270 302 S C -0.759 173.731 174.600 -0.182 0.000 1.145 302 S CA -1.179 56.821 58.200 -0.333 0.000 0.825 302 S CB 2.593 65.336 63.200 -0.762 0.000 1.107 302 S HN 0.306 nan 8.310 nan 0.000 0.461 303 K N 0.233 120.559 120.400 -0.123 0.000 2.286 303 K HA 0.622 4.942 4.320 0.000 0.000 0.256 303 K C -0.865 175.687 176.600 -0.080 0.000 0.999 303 K CA -0.623 55.618 56.287 -0.077 0.000 0.908 303 K CB 0.335 32.809 32.500 -0.044 0.000 0.981 303 K HN 0.468 nan 8.250 nan 0.000 0.500 304 V N 2.100 121.983 119.914 -0.052 0.000 2.524 304 V HA 0.064 4.185 4.120 0.000 0.000 0.297 304 V C -0.330 175.750 176.094 -0.023 0.000 1.035 304 V CA -0.711 61.566 62.300 -0.038 0.000 0.867 304 V CB 1.560 33.360 31.823 -0.037 0.000 1.004 304 V HN 0.938 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 0.117 4.757 4.640 0.000 0.000 0.206 305 D C 0.435 176.732 176.300 -0.005 0.000 0.963 305 D CA 0.990 54.985 54.000 -0.009 0.000 0.863 305 D CB 0.890 41.687 40.800 -0.005 0.000 0.973 305 D HN 0.425 nan 8.370 nan 0.000 0.501 306 M N 0.615 120.214 119.600 -0.002 0.000 2.271 306 M HA 0.464 4.944 4.480 0.000 0.000 0.285 306 M C -2.178 174.121 176.300 -0.001 0.000 1.059 306 M CA -0.427 54.873 55.300 0.000 0.000 0.940 306 M CB 2.499 35.104 32.600 0.007 0.000 1.636 306 M HN -0.197 nan 8.290 nan 0.000 0.460 307 A N 4.961 127.777 122.820 -0.006 0.000 2.342 307 A HA 0.889 5.209 4.320 0.000 0.000 0.323 307 A C -1.811 175.767 177.584 -0.010 0.000 1.125 307 A CA -0.571 51.461 52.037 -0.008 0.000 0.785 307 A CB 1.115 20.107 19.000 -0.012 0.000 1.221 307 A HN 0.740 nan 8.150 nan 0.000 0.463 308 L N 1.944 123.160 121.223 -0.012 0.000 2.408 308 L HA 0.511 4.851 4.340 0.000 0.000 0.268 308 L C -0.492 176.366 176.870 -0.020 0.000 0.986 308 L CA -0.511 54.319 54.840 -0.017 0.000 0.820 308 L CB 2.091 44.136 42.059 -0.024 0.000 1.303 308 L HN 0.398 nan 8.230 nan 0.000 0.411 309 V N 1.918 121.820 119.914 -0.021 0.000 2.406 309 V HA 0.922 5.043 4.120 0.000 0.000 0.272 309 V C 0.524 176.602 176.094 -0.027 0.000 1.043 309 V CA -0.087 62.199 62.300 -0.022 0.000 0.915 309 V CB 0.731 32.542 31.823 -0.020 0.000 0.988 309 V HN 0.912 nan 8.190 nan 0.000 0.466 310 G N 3.412 112.194 108.800 -0.031 0.000 2.519 310 G HA2 0.465 4.425 3.960 0.000 0.000 0.292 310 G HA3 0.465 4.425 3.960 0.000 0.000 0.292 310 G C -1.713 173.164 174.900 -0.039 0.000 1.507 310 G CA -0.769 44.309 45.100 -0.036 0.000 0.806 310 G HN 0.765 nan 8.290 nan 0.000 0.523 311 D N 0.245 120.622 120.400 -0.039 0.000 2.304 311 D HA 0.311 4.951 4.640 0.000 0.000 0.250 311 D C 1.485 177.755 176.300 -0.050 0.000 1.107 311 D CA -0.709 53.268 54.000 -0.039 0.000 0.885 311 D CB 0.670 41.451 40.800 -0.032 0.000 1.192 311 D HN 0.097 nan 8.370 nan 0.000 0.436 312 I N 3.033 123.573 120.570 -0.050 0.000 2.179 312 I HA -0.191 3.980 4.170 0.000 0.000 0.242 312 I C 2.200 178.273 176.117 -0.073 0.000 1.088 312 I CA 1.338 62.599 61.300 -0.065 0.000 1.357 312 I CB -1.177 36.792 38.000 -0.050 0.000 1.051 312 I HN 0.713 nan 8.210 nan 0.000 0.409 313 K N 0.966 121.336 120.400 -0.050 0.000 2.009 313 K HA -0.170 4.150 4.320 0.000 0.000 0.210 313 K C 2.303 178.872 176.600 -0.051 0.000 1.049 313 K CA 2.109 58.370 56.287 -0.042 0.000 0.929 313 K CB 0.073 32.561 32.500 -0.021 0.000 0.714 313 K HN 0.168 nan 8.250 nan 0.000 0.440 314 S N 0.117 115.790 115.700 -0.046 0.000 2.368 314 S HA -0.099 4.372 4.470 0.000 0.000 0.224 314 S C 1.894 176.456 174.600 -0.063 0.000 1.029 314 S CA 1.719 59.892 58.200 -0.045 0.000 0.988 314 S CB -0.330 62.849 63.200 -0.035 0.000 0.838 314 S HN 0.455 nan 8.310 nan 0.000 0.462 315 T N 3.139 117.646 114.554 -0.079 0.000 2.674 315 T HA 0.013 4.364 4.350 0.000 0.000 0.265 315 T C 1.777 176.386 174.700 -0.151 0.000 1.039 315 T CA 1.048 63.085 62.100 -0.105 0.000 1.150 315 T CB -0.499 68.302 68.868 -0.112 0.000 0.864 315 T HN 0.252 nan 8.240 nan 0.000 0.427 316 L N 0.232 121.344 121.223 -0.186 0.000 2.083 316 L HA -0.067 4.273 4.340 0.000 0.000 0.209 316 L C 2.918 179.697 176.870 -0.151 0.000 1.083 316 L CA 1.291 55.978 54.840 -0.255 0.000 0.752 316 L CB -0.494 41.405 42.059 -0.267 0.000 0.899 316 L HN 0.164 nan 8.230 nan 0.000 0.433 317 R N -0.132 120.313 120.500 -0.093 0.000 2.096 317 R HA -0.136 4.205 4.340 0.000 0.000 0.235 317 R C 2.379 178.648 176.300 -0.051 0.000 1.127 317 R CA 1.415 57.482 56.100 -0.055 0.000 0.968 317 R CB -0.330 29.948 30.300 -0.036 0.000 0.861 317 R HN 0.359 nan 8.270 nan 0.000 0.440 318 A N 0.405 123.189 122.820 -0.061 0.000 1.970 318 A HA -0.074 4.246 4.320 0.000 0.000 0.216 318 A C 1.931 179.483 177.584 -0.054 0.000 1.170 318 A CA 0.659 52.667 52.037 -0.049 0.000 0.645 318 A CB -0.180 18.791 19.000 -0.047 0.000 0.816 318 A HN 0.221 nan 8.150 nan 0.000 0.447 319 L N -0.395 120.776 121.223 -0.087 0.000 2.095 319 L HA 0.061 4.401 4.340 0.000 0.000 0.204 319 L C 2.193 179.036 176.870 -0.045 0.000 1.080 319 L CA 1.346 56.133 54.840 -0.089 0.000 0.759 319 L CB -0.541 41.408 42.059 -0.183 0.000 0.914 319 L HN 0.359 nan 8.230 nan 0.000 0.439 320 L N 0.069 121.265 121.223 -0.045 0.000 2.021 320 L HA -0.224 4.116 4.340 0.000 0.000 0.215 320 L C -0.321 176.563 176.870 0.023 0.000 1.074 320 L CA 1.815 56.667 54.840 0.020 0.000 0.760 320 L CB -1.845 40.225 42.059 0.019 0.000 0.889 320 L HN 0.290 nan 8.230 nan 0.000 0.433 321 P HA -0.113 nan 4.420 nan 0.000 0.226 321 P C 1.584 178.886 177.300 0.004 0.000 1.153 321 P CA 1.181 64.284 63.100 0.004 0.000 0.777 321 P CB 0.075 31.773 31.700 -0.002 0.000 0.794 322 L N -2.058 119.167 121.223 0.003 0.000 2.446 322 L HA 0.066 4.406 4.340 0.000 0.000 0.219 322 L C 0.651 177.526 176.870 0.008 0.000 1.116 322 L CA 0.150 54.992 54.840 0.003 0.000 0.844 322 L CB -0.122 41.937 42.059 -0.001 0.000 0.970 322 L HN -0.242 nan 8.230 nan 0.000 0.457 323 V N 0.848 120.778 119.914 0.026 0.000 2.432 323 V HA 0.099 4.219 4.120 0.000 0.000 0.275 323 V C 0.380 176.477 176.094 0.006 0.000 1.043 323 V CA -0.523 61.798 62.300 0.035 0.000 0.925 323 V CB 1.376 33.267 31.823 0.112 0.000 0.985 323 V HN 0.155 nan 8.190 nan 0.000 0.466 324 E N 3.364 123.549 120.200 -0.025 0.000 2.354 324 E HA 0.145 4.495 4.350 0.000 0.000 0.269 324 E C 0.057 176.628 176.600 -0.048 0.000 1.036 324 E CA -0.338 56.038 56.400 -0.040 0.000 0.876 324 E CB 0.781 30.441 29.700 -0.066 0.000 1.009 324 E HN 0.678 nan 8.360 nan 0.000 0.416 325 E N 3.166 123.342 120.200 -0.041 0.000 2.376 325 E HA -0.007 4.343 4.350 0.000 0.000 0.266 325 E C -0.678 175.887 176.600 -0.059 0.000 1.009 325 E CA 0.119 56.490 56.400 -0.049 0.000 0.902 325 E CB 0.579 30.259 29.700 -0.034 0.000 0.972 325 E HN 0.239 nan 8.360 nan 0.000 0.439 326 K N 2.238 122.594 120.400 -0.073 0.000 2.156 326 K HA 0.316 4.637 4.320 0.000 0.000 0.271 326 K C 0.148 176.721 176.600 -0.047 0.000 0.995 326 K CA -0.293 55.953 56.287 -0.067 0.000 0.890 326 K CB 1.846 34.297 32.500 -0.082 0.000 1.073 326 K HN 0.463 nan 8.250 nan 0.000 0.454 327 A N 1.656 124.456 122.820 -0.034 0.000 2.030 327 A HA -0.071 4.250 4.320 0.000 0.000 0.215 327 A C 0.595 178.173 177.584 -0.010 0.000 1.164 327 A CA 0.635 52.661 52.037 -0.018 0.000 0.697 327 A CB -0.115 18.877 19.000 -0.014 0.000 0.827 327 A HN 0.753 nan 8.150 nan 0.000 0.457 328 D N 0.749 121.141 120.400 -0.012 0.000 2.338 328 D HA 0.204 4.844 4.640 0.000 0.000 0.255 328 D C 0.856 177.166 176.300 0.016 0.000 1.237 328 D CA -0.120 53.882 54.000 0.003 0.000 0.883 328 D CB 0.369 41.169 40.800 -0.001 0.000 1.087 328 D HN 0.469 nan 8.370 nan 0.000 0.485 329 R N 2.269 122.787 120.500 0.029 0.000 2.596 329 R HA 0.267 4.607 4.340 0.000 0.000 0.369 329 R C 1.029 177.363 176.300 0.058 0.000 1.042 329 R CA -0.560 55.565 56.100 0.042 0.000 1.120 329 R CB 0.206 30.526 30.300 0.034 0.000 1.353 329 R HN 0.114 nan 8.270 nan 0.000 0.564 330 K N 0.612 121.055 120.400 0.071 0.000 2.032 330 K HA -0.125 4.196 4.320 0.000 0.000 0.209 330 K C 1.324 177.990 176.600 0.111 0.000 1.048 330 K CA 1.823 58.156 56.287 0.077 0.000 0.927 330 K CB -0.235 32.311 32.500 0.077 0.000 0.712 330 K HN 0.085 nan 8.250 nan 0.000 0.441 331 F N 1.718 121.662 119.950 -0.010 0.000 2.102 331 F HA -0.191 4.337 4.527 0.000 0.000 0.298 331 F C 1.952 177.751 175.800 -0.002 0.000 1.105 331 F CA 1.061 59.055 58.000 -0.011 0.000 1.239 331 F CB -0.480 38.506 39.000 -0.023 0.000 0.991 331 F HN -0.065 nan 8.300 nan 0.000 0.474 332 L N 0.688 121.888 121.223 -0.038 0.000 2.012 332 L HA -0.217 4.124 4.340 0.000 0.000 0.210 332 L C 1.948 178.759 176.870 -0.099 0.000 1.073 332 L CA 2.225 57.000 54.840 -0.108 0.000 0.748 332 L CB -1.252 40.819 42.059 0.021 0.000 0.891 332 L HN 0.046 nan 8.230 nan 0.000 0.431 333 D N -0.438 119.939 120.400 -0.038 0.000 2.144 333 D HA -0.201 4.439 4.640 0.000 0.000 0.199 333 D C 2.146 178.421 176.300 -0.042 0.000 0.984 333 D CA 1.254 55.240 54.000 -0.023 0.000 0.834 333 D CB -0.025 40.776 40.800 0.002 0.000 0.955 333 D HN 0.259 nan 8.370 nan 0.000 0.465 334 K N 1.099 121.458 120.400 -0.068 0.000 2.057 334 K HA 0.010 4.330 4.320 0.000 0.000 0.206 334 K C 1.816 178.354 176.600 -0.103 0.000 1.050 334 K CA 1.365 57.612 56.287 -0.067 0.000 0.935 334 K CB -0.470 32.000 32.500 -0.050 0.000 0.715 334 K HN -0.001 nan 8.250 nan 0.000 0.439 335 A N 0.716 123.399 122.820 -0.227 0.000 1.902 335 A HA -0.103 4.217 4.320 0.000 0.000 0.217 335 A C 2.207 179.764 177.584 -0.045 0.000 1.181 335 A CA 1.592 53.506 52.037 -0.205 0.000 0.623 335 A CB -0.702 18.067 19.000 -0.384 0.000 0.818 335 A HN 0.329 nan 8.150 nan 0.000 0.443 336 L N -1.071 120.131 121.223 -0.036 0.000 2.093 336 L HA -0.177 4.163 4.340 0.000 0.000 0.208 336 L C 2.638 179.571 176.870 0.105 0.000 1.085 336 L CA 1.681 56.550 54.840 0.048 0.000 0.755 336 L CB -0.417 41.648 42.059 0.010 0.000 0.904 336 L HN 0.567 nan 8.230 nan 0.000 0.435 337 E N 0.167 120.397 120.200 0.049 0.000 2.072 337 E HA -0.224 4.127 4.350 0.000 0.000 0.191 337 E C 1.629 178.268 176.600 0.065 0.000 0.985 337 E CA 1.183 57.611 56.400 0.047 0.000 0.801 337 E CB 0.190 29.903 29.700 0.021 0.000 0.750 337 E HN 0.383 nan 8.360 nan 0.000 0.452 338 D N -0.268 120.178 120.400 0.076 0.000 2.123 338 D HA -0.200 4.440 4.640 0.000 0.000 0.196 338 D C 1.599 177.992 176.300 0.153 0.000 0.992 338 D CA 0.962 55.031 54.000 0.114 0.000 0.833 338 D CB -0.406 40.474 40.800 0.133 0.000 0.954 338 D HN 0.276 nan 8.370 nan 0.000 0.455 339 Y N 1.386 121.713 120.300 0.046 0.000 2.145 339 Y HA -0.149 4.401 4.550 0.000 0.000 0.286 339 Y C 2.423 178.354 175.900 0.052 0.000 1.145 339 Y CA 1.596 59.741 58.100 0.074 0.000 1.148 339 Y CB -0.180 38.312 38.460 0.053 0.000 0.981 339 Y HN -0.194 nan 8.280 nan 0.000 0.507 340 R N 0.158 120.638 120.500 -0.033 0.000 2.091 340 R HA -0.179 4.161 4.340 0.000 0.000 0.238 340 R C 1.788 178.004 176.300 -0.140 0.000 1.136 340 R CA 1.956 57.978 56.100 -0.130 0.000 0.959 340 R CB -0.269 30.021 30.300 -0.017 0.000 0.856 340 R HN 0.390 nan 8.270 nan 0.000 0.437 341 D N -0.111 120.251 120.400 -0.062 0.000 2.117 341 D HA -0.125 4.516 4.640 0.000 0.000 0.198 341 D C 1.713 177.968 176.300 -0.075 0.000 0.982 341 D CA 1.508 55.482 54.000 -0.044 0.000 0.828 341 D CB -0.298 40.508 40.800 0.010 0.000 0.967 341 D HN 0.338 nan 8.370 nan 0.000 0.464 342 A N 1.111 123.888 122.820 -0.072 0.000 1.902 342 A HA -0.165 4.155 4.320 0.000 0.000 0.217 342 A C 2.185 179.605 177.584 -0.273 0.000 1.181 342 A CA 1.109 53.094 52.037 -0.086 0.000 0.623 342 A CB -0.312 18.754 19.000 0.110 0.000 0.818 342 A HN 0.040 nan 8.150 nan 0.000 0.443 343 R N -0.418 119.831 120.500 -0.419 0.000 2.115 343 R HA -0.097 4.243 4.340 0.000 0.000 0.230 343 R C 2.222 178.363 176.300 -0.266 0.000 1.111 343 R CA 1.501 57.326 56.100 -0.457 0.000 0.976 343 R CB -0.321 29.639 30.300 -0.566 0.000 0.870 343 R HN 0.683 nan 8.270 nan 0.000 0.445 344 K N -0.052 120.229 120.400 -0.198 0.000 2.097 344 K HA -0.086 4.234 4.320 0.000 0.000 0.205 344 K C 1.990 178.534 176.600 -0.094 0.000 1.050 344 K CA 1.467 57.683 56.287 -0.119 0.000 0.938 344 K CB -0.237 32.210 32.500 -0.088 0.000 0.718 344 K HN 0.179 nan 8.250 nan 0.000 0.442 345 G N 1.405 110.144 108.800 -0.101 0.000 2.418 345 G HA2 -0.210 3.751 3.960 0.000 0.000 0.217 345 G HA3 -0.210 3.751 3.960 0.000 0.000 0.217 345 G C 1.343 176.203 174.900 -0.066 0.000 1.158 345 G CA 0.443 45.500 45.100 -0.070 0.000 0.771 345 G HN 0.153 nan 8.290 nan 0.000 0.545 346 L N 1.282 122.428 121.223 -0.129 0.000 2.042 346 L HA -0.050 4.290 4.340 0.000 0.000 0.210 346 L C 2.307 179.231 176.870 0.090 0.000 1.076 346 L CA 1.635 56.418 54.840 -0.095 0.000 0.749 346 L CB -0.787 41.038 42.059 -0.391 0.000 0.893 346 L HN 0.142 nan 8.230 nan 0.000 0.432 347 D N -0.743 119.665 120.400 0.014 0.000 2.178 347 D HA -0.142 4.498 4.640 0.000 0.000 0.202 347 D C 1.747 178.058 176.300 0.018 0.000 0.974 347 D CA 0.805 54.836 54.000 0.051 0.000 0.841 347 D CB -0.081 40.714 40.800 -0.009 0.000 0.953 347 D HN 0.303 nan 8.370 nan 0.000 0.478 348 D N -0.047 120.345 120.400 -0.014 0.000 2.219 348 D HA -0.041 4.599 4.640 0.000 0.000 0.205 348 D C 2.077 178.341 176.300 -0.061 0.000 0.970 348 D CA 0.281 54.259 54.000 -0.037 0.000 0.851 348 D CB -0.003 40.771 40.800 -0.043 0.000 0.943 348 D HN 0.262 nan 8.370 nan 0.000 0.488 349 L N 0.067 121.259 121.223 -0.052 0.000 2.395 349 L HA 0.061 4.402 4.340 0.000 0.000 0.218 349 L C 1.362 178.130 176.870 -0.170 0.000 1.130 349 L CA 0.271 55.031 54.840 -0.133 0.000 0.826 349 L CB -0.020 41.996 42.059 -0.071 0.000 0.941 349 L HN -0.109 nan 8.230 nan 0.000 0.451 350 A N 0.433 123.198 122.820 -0.092 0.000 3.282 350 A HA 0.308 4.629 4.320 0.000 0.000 0.287 350 A C 0.147 177.762 177.584 0.052 0.000 1.366 350 A CA -0.264 51.717 52.037 -0.093 0.000 1.069 350 A CB -0.340 18.547 19.000 -0.188 0.000 1.109 350 A HN 0.112 nan 8.150 nan 0.000 0.638 351 K N 1.145 121.525 120.400 -0.034 0.000 2.281 351 K HA 0.529 4.849 4.320 0.000 0.000 0.242 351 K C -2.895 173.382 176.600 -0.537 0.000 0.971 351 K CA -2.189 53.988 56.287 -0.183 0.000 0.834 351 K CB 2.031 34.461 32.500 -0.117 0.000 1.181 351 K HN 0.160 nan 8.250 nan 0.000 0.435 352 P HA 0.070 nan 4.420 nan 0.000 0.274 352 P C -0.788 176.248 177.300 -0.441 0.000 1.231 352 P CA -0.213 62.305 63.100 -0.970 0.000 0.790 352 P CB 1.261 32.518 31.700 -0.739 0.000 0.951 353 S N -0.246 115.229 115.700 -0.374 0.000 2.596 353 S HA 0.240 4.710 4.470 0.000 0.000 0.270 353 S C 0.397 174.872 174.600 -0.208 0.000 1.155 353 S CA -0.486 57.565 58.200 -0.248 0.000 0.827 353 S CB 1.308 64.349 63.200 -0.264 0.000 1.130 353 S HN 0.355 nan 8.310 nan 0.000 0.467 354 E N 0.560 120.672 120.200 -0.148 0.000 2.400 354 E HA 0.139 4.489 4.350 0.000 0.000 0.195 354 E C 1.096 177.626 176.600 -0.117 0.000 1.012 354 E CA 0.269 56.598 56.400 -0.117 0.000 0.875 354 E CB 0.180 29.829 29.700 -0.085 0.000 0.859 354 E HN 0.357 nan 8.360 nan 0.000 0.498 355 K N 0.437 120.757 120.400 -0.134 0.000 2.001 355 K HA 0.077 4.397 4.320 0.000 0.000 0.208 355 K C 0.119 176.635 176.600 -0.140 0.000 1.048 355 K CA 1.105 57.321 56.287 -0.119 0.000 0.932 355 K CB 0.308 32.745 32.500 -0.104 0.000 0.715 355 K HN 0.101 nan 8.250 nan 0.000 0.437 356 A N -0.877 121.809 122.820 -0.224 0.000 2.549 356 A HA 0.426 4.746 4.320 0.000 0.000 0.291 356 A C -1.497 175.887 177.584 -0.333 0.000 1.034 356 A CA -0.862 51.048 52.037 -0.210 0.000 0.655 356 A CB 0.461 19.370 19.000 -0.151 0.000 1.299 356 A HN 0.061 nan 8.150 nan 0.000 0.427 357 I N 3.006 123.442 120.570 -0.223 0.000 2.312 357 I HA 0.236 4.406 4.170 0.000 0.000 0.291 357 I C -0.228 175.775 176.117 -0.190 0.000 1.031 357 I CA -0.550 60.628 61.300 -0.203 0.000 1.293 357 I CB 0.611 38.553 38.000 -0.096 0.000 1.403 357 I HN 0.506 nan 8.210 nan 0.000 0.484 358 H N 8.658 127.677 119.070 -0.085 0.000 2.975 358 H HA 0.072 4.628 4.556 0.000 0.000 0.303 358 H C -1.462 173.740 175.328 -0.211 0.000 1.023 358 H CA -2.027 53.933 56.048 -0.147 0.000 1.473 358 H CB 0.528 30.187 29.762 -0.172 0.000 1.498 358 H HN 0.423 nan 8.280 nan 0.000 0.549 359 P HA -0.179 nan 4.420 nan 0.000 0.219 359 P C 1.230 178.163 177.300 -0.612 0.000 1.146 359 P CA 1.139 64.057 63.100 -0.303 0.000 0.808 359 P CB 0.421 31.966 31.700 -0.259 0.000 0.779 360 Q N -1.030 118.251 119.800 -0.865 0.000 2.172 360 Q HA -0.185 4.155 4.340 0.000 0.000 0.200 360 Q C 2.188 177.759 176.000 -0.715 0.000 0.964 360 Q CA 1.095 56.280 55.803 -1.030 0.000 0.855 360 Q CB -1.593 26.482 28.738 -1.104 0.000 0.918 360 Q HN 0.237 nan 8.270 nan 0.000 0.444 361 Y N 2.243 122.266 120.300 -0.462 0.000 2.128 361 Y HA -0.234 4.317 4.550 0.000 0.000 0.284 361 Y C 2.228 177.995 175.900 -0.221 0.000 1.154 361 Y CA 1.494 59.423 58.100 -0.284 0.000 1.149 361 Y CB -0.462 37.901 38.460 -0.162 0.000 0.976 361 Y HN 0.154 nan 8.280 nan 0.000 0.505 362 L N 0.797 121.846 121.223 -0.290 0.000 2.012 362 L HA -0.118 4.222 4.340 0.000 0.000 0.210 362 L C 2.429 179.188 176.870 -0.185 0.000 1.073 362 L CA 2.343 56.982 54.840 -0.336 0.000 0.748 362 L CB -1.423 40.407 42.059 -0.381 0.000 0.891 362 L HN 0.260 nan 8.230 nan 0.000 0.431 363 A N -1.059 121.730 122.820 -0.051 0.000 1.902 363 A HA -0.286 4.034 4.320 0.000 0.000 0.217 363 A C 2.340 179.931 177.584 0.011 0.000 1.181 363 A CA 1.765 53.874 52.037 0.120 0.000 0.623 363 A CB -0.786 18.346 19.000 0.220 0.000 0.818 363 A HN 0.693 nan 8.150 nan 0.000 0.443 364 Q N -1.063 118.645 119.800 -0.154 0.000 2.135 364 Q HA -0.238 4.102 4.340 0.000 0.000 0.204 364 Q C 1.983 177.935 176.000 -0.080 0.000 0.981 364 Q CA 1.652 57.405 55.803 -0.084 0.000 0.856 364 Q CB -0.112 28.536 28.738 -0.150 0.000 0.902 364 Q HN 0.645 nan 8.270 nan 0.000 0.425 365 Q N 0.089 119.780 119.800 -0.181 0.000 2.187 365 Q HA -0.034 4.307 4.340 0.000 0.000 0.199 365 Q C 2.156 178.258 176.000 0.169 0.000 0.957 365 Q CA 0.726 56.478 55.803 -0.085 0.000 0.857 365 Q CB -0.073 28.528 28.738 -0.229 0.000 0.929 365 Q HN 0.502 nan 8.270 nan 0.000 0.453 366 I N 0.470 121.138 120.570 0.163 0.000 2.163 366 I HA -0.297 3.874 4.170 0.000 0.000 0.243 366 I C 2.522 178.847 176.117 0.347 0.000 1.085 366 I CA 1.294 62.802 61.300 0.347 0.000 1.347 366 I CB -0.338 37.861 38.000 0.332 0.000 1.044 366 I HN 0.137 nan 8.210 nan 0.000 0.408 367 S N -0.371 115.430 115.700 0.168 0.000 2.382 367 S HA -0.298 4.173 4.470 0.000 0.000 0.228 367 S C 2.110 176.788 174.600 0.130 0.000 1.027 367 S CA 1.780 60.042 58.200 0.105 0.000 0.991 367 S CB -0.377 62.836 63.200 0.023 0.000 0.823 367 S HN 0.555 nan 8.310 nan 0.000 0.469 368 H N -0.514 118.529 119.070 -0.045 0.000 2.357 368 H HA 0.071 4.627 4.556 0.000 0.000 0.301 368 H C 1.289 176.492 175.328 -0.209 0.000 1.082 368 H CA 2.090 58.004 56.048 -0.222 0.000 1.342 368 H CB -0.296 29.180 29.762 -0.478 0.000 1.389 368 H HN 0.492 nan 8.280 nan 0.000 0.511 369 F N 0.121 120.144 119.950 0.120 0.000 2.714 369 F HA 0.408 4.935 4.527 0.000 0.000 0.294 369 F C 1.626 177.579 175.800 0.255 0.000 1.120 369 F CA 0.379 58.466 58.000 0.144 0.000 1.398 369 F CB -0.417 38.727 39.000 0.240 0.000 1.120 369 F HN 0.179 nan 8.300 nan 0.000 0.589 370 A N 0.847 123.895 122.820 0.380 0.000 2.406 370 A HA 0.560 4.881 4.320 0.000 0.000 0.243 370 A C 0.700 178.250 177.584 -0.056 0.000 1.082 370 A CA -0.107 51.908 52.037 -0.037 0.000 0.786 370 A CB -0.254 18.804 19.000 0.095 0.000 1.029 370 A HN 0.250 nan 8.150 nan 0.000 0.495 371 A N 0.594 123.289 122.820 -0.208 0.000 2.507 371 A HA 0.315 4.635 4.320 0.000 0.000 0.235 371 A C 0.957 178.498 177.584 -0.071 0.000 1.070 371 A CA 0.455 52.414 52.037 -0.130 0.000 0.768 371 A CB -0.033 18.862 19.000 -0.176 0.000 1.011 371 A HN 1.005 nan 8.150 nan 0.000 0.502 372 D N -0.104 120.266 120.400 -0.050 0.000 2.378 372 D HA -0.073 4.567 4.640 0.000 0.000 0.227 372 D C 0.143 176.414 176.300 -0.048 0.000 1.012 372 D CA 1.041 55.023 54.000 -0.030 0.000 0.905 372 D CB 0.088 40.869 40.800 -0.031 0.000 0.895 372 D HN 0.524 nan 8.370 nan 0.000 0.532 373 D N -0.619 119.733 120.400 -0.081 0.000 2.650 373 D HA 0.283 4.923 4.640 0.000 0.000 0.265 373 D C 0.168 176.374 176.300 -0.156 0.000 1.339 373 D CA -0.715 53.227 54.000 -0.096 0.000 0.816 373 D CB -0.460 40.289 40.800 -0.085 0.000 1.091 373 D HN 0.196 nan 8.370 nan 0.000 0.483 374 A N 0.565 123.244 122.820 -0.235 0.000 2.466 374 A HA 0.421 4.741 4.320 0.000 0.000 0.238 374 A C 0.248 177.525 177.584 -0.511 0.000 1.074 374 A CA -0.094 51.654 52.037 -0.481 0.000 0.774 374 A CB 0.160 18.665 19.000 -0.825 0.000 1.015 374 A HN 0.398 nan 8.150 nan 0.000 0.498 375 I N 1.608 121.885 120.570 -0.488 0.000 2.321 375 I HA 0.316 4.487 4.170 0.000 0.000 0.291 375 I C -0.991 174.873 176.117 -0.421 0.000 0.998 375 I CA 0.034 61.144 61.300 -0.317 0.000 1.227 375 I CB 0.830 38.732 38.000 -0.162 0.000 1.368 375 I HN 0.491 nan 8.210 nan 0.000 0.466 376 F N 3.767 123.713 119.950 -0.006 0.000 2.421 376 F HA 0.533 5.060 4.527 0.000 0.000 0.337 376 F C 0.744 176.555 175.800 0.019 0.000 1.105 376 F CA -0.628 57.384 58.000 0.020 0.000 1.049 376 F CB 1.929 40.958 39.000 0.049 0.000 1.139 376 F HN 0.350 nan 8.300 nan 0.000 0.479 377 T N -0.544 114.122 114.554 0.187 0.000 2.908 377 T HA 0.740 5.090 4.350 0.000 0.000 0.290 377 T C -0.846 173.905 174.700 0.086 0.000 1.034 377 T CA -0.895 61.253 62.100 0.080 0.000 1.010 377 T CB 1.376 70.237 68.868 -0.011 0.000 1.068 377 T HN 0.922 nan 8.240 nan 0.000 0.481 378 C N 1.115 120.422 119.300 0.011 0.000 2.686 378 C HA 0.703 5.164 4.460 0.000 0.000 0.318 378 C C -0.488 174.444 174.990 -0.096 0.000 1.160 378 C CA -1.025 57.991 59.018 -0.004 0.000 1.396 378 C CB 0.683 28.454 27.740 0.052 0.000 1.924 378 C HN 0.900 nan 8.230 nan 0.000 0.471 379 D N 1.804 122.139 120.400 -0.108 0.000 2.414 379 D HA 0.242 4.882 4.640 0.000 0.000 0.242 379 D C 0.369 176.575 176.300 -0.156 0.000 1.129 379 D CA 0.261 54.175 54.000 -0.143 0.000 0.885 379 D CB 1.603 42.338 40.800 -0.110 0.000 1.198 379 D HN 0.565 nan 8.370 nan 0.000 0.437 380 V N 2.206 122.018 119.914 -0.171 0.000 2.557 380 V HA 0.437 4.557 4.120 0.000 0.000 0.301 380 V C 1.226 177.194 176.094 -0.209 0.000 1.026 380 V CA 1.296 63.482 62.300 -0.190 0.000 1.137 380 V CB 0.209 31.928 31.823 -0.172 0.000 0.917 380 V HN 0.872 nan 8.190 nan 0.000 0.484 381 G N 4.030 112.638 108.800 -0.320 0.000 2.298 381 G HA2 -0.043 3.917 3.960 0.000 0.000 0.309 381 G HA3 -0.043 3.917 3.960 0.000 0.000 0.309 381 G C 0.619 175.353 174.900 -0.276 0.000 1.279 381 G CA 0.333 45.288 45.100 -0.241 0.000 1.042 381 G HN 1.067 nan 8.290 nan 0.000 0.480 382 T N -1.391 113.070 114.554 -0.155 0.000 2.803 382 T HA -0.022 4.329 4.350 0.000 0.000 0.269 382 T C 0.087 174.359 174.700 -0.714 0.000 1.052 382 T CA 2.413 64.266 62.100 -0.411 0.000 1.136 382 T CB -1.009 67.786 68.868 -0.121 0.000 0.864 382 T HN 0.324 nan 8.240 nan 0.000 0.467 383 P HA -0.001 nan 4.420 nan 0.000 0.220 383 P C 1.603 178.715 177.300 -0.312 0.000 1.148 383 P CA 1.091 63.890 63.100 -0.502 0.000 0.803 383 P CB -0.370 31.078 31.700 -0.419 0.000 0.782 384 T N -0.882 113.515 114.554 -0.261 0.000 2.777 384 T HA -0.090 4.260 4.350 0.000 0.000 0.266 384 T C 1.796 176.376 174.700 -0.199 0.000 1.040 384 T CA 1.213 63.239 62.100 -0.123 0.000 1.141 384 T CB -0.937 67.882 68.868 -0.081 0.000 0.868 384 T HN -0.103 nan 8.240 nan 0.000 0.444 385 V N 0.143 119.818 119.914 -0.397 0.000 2.287 385 V HA -0.203 3.918 4.120 0.000 0.000 0.248 385 V C 2.109 178.104 176.094 -0.164 0.000 1.053 385 V CA 1.571 63.623 62.300 -0.413 0.000 1.027 385 V CB -0.894 30.458 31.823 -0.785 0.000 0.646 385 V HN 0.655 nan 8.190 nan 0.000 0.447 386 W N -0.020 121.308 121.300 0.046 0.000 2.388 386 W HA 0.041 4.701 4.660 0.001 0.000 0.294 386 W C 2.651 179.257 176.519 0.145 0.000 1.212 386 W CA 0.459 57.904 57.345 0.167 0.000 1.271 386 W CB -0.467 29.032 29.460 0.066 0.000 1.126 386 W HN 0.179 nan 8.180 nan 0.000 0.535 387 A N 1.178 124.113 122.820 0.192 0.000 1.877 387 A HA -0.126 4.195 4.320 0.000 0.000 0.216 387 A C 2.102 179.725 177.584 0.066 0.000 1.186 387 A CA 2.431 54.525 52.037 0.095 0.000 0.620 387 A CB -1.322 17.713 19.000 0.059 0.000 0.822 387 A HN 0.213 nan 8.150 nan 0.000 0.443 388 A N -0.394 122.447 122.820 0.036 0.000 1.908 388 A HA -0.196 4.124 4.320 0.000 0.000 0.218 388 A C 2.263 179.891 177.584 0.072 0.000 1.181 388 A CA 1.776 53.828 52.037 0.024 0.000 0.627 388 A CB -0.400 18.586 19.000 -0.023 0.000 0.818 388 A HN 0.567 nan 8.150 nan 0.000 0.445 389 R N -3.161 117.360 120.500 0.035 0.000 2.223 389 R HA 0.112 4.453 4.340 0.000 0.000 0.198 389 R C 0.883 176.860 176.300 -0.537 0.000 0.984 389 R CA 0.956 56.910 56.100 -0.244 0.000 1.018 389 R CB 0.021 30.101 30.300 -0.367 0.000 0.945 389 R HN 0.675 nan 8.270 nan 0.000 0.479 390 Y N -0.566 119.779 120.300 0.074 0.000 2.432 390 Y HA 0.275 4.825 4.550 0.000 0.000 0.252 390 Y C 0.375 176.263 175.900 -0.022 0.000 1.097 390 Y CA -0.449 57.667 58.100 0.028 0.000 1.250 390 Y CB 0.755 39.245 38.460 0.050 0.000 1.245 390 Y HN -0.179 nan 8.280 nan 0.000 0.522 391 L N 2.447 123.694 121.223 0.041 0.000 2.361 391 L HA 0.141 4.482 4.340 0.000 0.000 0.278 391 L C 0.282 177.114 176.870 -0.063 0.000 1.113 391 L CA -0.055 54.711 54.840 -0.124 0.000 0.849 391 L CB 0.747 42.620 42.059 -0.310 0.000 1.155 391 L HN 0.028 nan 8.230 nan 0.000 0.452 392 K N 4.680 125.057 120.400 -0.039 0.000 2.276 392 K HA 0.329 4.650 4.320 0.000 0.000 0.285 392 K C -0.401 176.205 176.600 0.011 0.000 1.062 392 K CA -0.678 55.617 56.287 0.014 0.000 0.918 392 K CB 0.672 33.197 32.500 0.042 0.000 1.055 392 K HN 0.403 nan 8.250 nan 0.000 0.477 393 M N 2.910 122.526 119.600 0.027 0.000 2.368 393 M HA 0.182 4.663 4.480 0.000 0.000 0.311 393 M C 0.479 176.760 176.300 -0.032 0.000 1.168 393 M CA -0.444 54.858 55.300 0.003 0.000 1.044 393 M CB 0.925 33.537 32.600 0.020 0.000 1.506 393 M HN 0.788 nan 8.290 nan 0.000 0.475 394 N N -1.331 117.215 118.700 -0.257 0.000 2.036 394 N HA 0.191 4.932 4.740 0.000 0.000 0.224 394 N C 0.641 175.581 175.510 -0.951 0.000 1.381 394 N CA 0.493 53.302 53.050 -0.400 0.000 0.746 394 N CB 0.131 38.521 38.487 -0.161 0.000 1.213 394 N HN 0.926 nan 8.380 nan 0.000 0.524 395 G N 0.516 108.508 108.800 -1.347 0.000 2.195 395 G HA2 -0.355 3.605 3.960 0.000 0.000 0.246 395 G HA3 -0.355 3.605 3.960 0.000 0.000 0.246 395 G C 0.789 175.438 174.900 -0.419 0.000 0.984 395 G CA 0.785 45.205 45.100 -1.134 0.000 0.633 395 G HN 0.473 nan 8.290 nan 0.000 0.525 396 K N -0.480 119.736 120.400 -0.306 0.000 2.362 396 K HA 0.278 4.598 4.320 0.000 0.000 0.203 396 K C 1.416 177.950 176.600 -0.109 0.000 1.198 396 K CA -0.345 55.847 56.287 -0.157 0.000 0.908 396 K CB 0.390 32.816 32.500 -0.123 0.000 1.236 396 K HN 0.260 nan 8.250 nan 0.000 0.487 397 R N 1.491 121.938 120.500 -0.088 0.000 2.756 397 R HA 0.126 4.466 4.340 0.000 0.000 0.264 397 R C -0.103 176.202 176.300 0.008 0.000 1.026 397 R CA 0.363 56.465 56.100 0.003 0.000 1.121 397 R CB 0.387 30.774 30.300 0.144 0.000 0.999 397 R HN -0.034 nan 8.270 nan 0.000 0.449 398 R N 1.237 121.777 120.500 0.067 0.000 2.795 398 R HA 0.461 4.802 4.340 0.000 0.000 0.275 398 R C -1.335 175.070 176.300 0.175 0.000 0.981 398 R CA -1.235 54.901 56.100 0.060 0.000 0.917 398 R CB 1.608 31.918 30.300 0.017 0.000 1.202 398 R HN 0.299 nan 8.270 nan 0.000 0.469 399 L N 2.839 124.146 121.223 0.141 0.000 2.404 399 L HA 0.516 4.856 4.340 0.000 0.000 0.272 399 L C -1.481 175.513 176.870 0.208 0.000 0.980 399 L CA -0.289 54.681 54.840 0.216 0.000 0.836 399 L CB 1.324 43.501 42.059 0.198 0.000 1.238 399 L HN 0.458 nan 8.230 nan 0.000 0.408 400 L N 4.613 125.920 121.223 0.140 0.000 2.342 400 L HA 1.015 5.355 4.340 0.000 0.000 0.271 400 L C 0.353 177.086 176.870 -0.228 0.000 1.008 400 L CA -0.545 54.295 54.840 0.001 0.000 0.818 400 L CB 1.767 43.804 42.059 -0.036 0.000 1.296 400 L HN 0.762 nan 8.230 nan 0.000 0.427 401 G N -0.107 108.264 108.800 -0.715 0.000 2.706 401 G HA2 0.311 4.271 3.960 0.000 0.000 0.307 401 G HA3 0.311 4.271 3.960 0.000 0.000 0.307 401 G C -1.412 172.952 174.900 -0.894 0.000 1.307 401 G CA -0.267 44.165 45.100 -1.113 0.000 0.790 401 G HN 0.351 nan 8.290 nan 0.000 0.503 402 S N 0.075 115.356 115.700 -0.699 0.000 2.514 402 S HA 0.415 4.885 4.470 0.000 0.000 0.179 402 S C 0.388 174.882 174.600 -0.176 0.000 1.409 402 S CA -0.667 57.368 58.200 -0.275 0.000 1.138 402 S CB -0.682 62.489 63.200 -0.049 0.000 1.217 402 S HN 0.369 nan 8.310 nan 0.000 0.493 403 F N 1.323 121.282 119.950 0.015 0.000 2.367 403 F HA 0.179 4.707 4.527 0.000 0.000 0.298 403 F C 2.117 177.914 175.800 -0.004 0.000 1.094 403 F CA 0.297 58.293 58.000 -0.007 0.000 1.409 403 F CB -0.287 38.718 39.000 0.008 0.000 1.064 403 F HN 0.414 nan 8.300 nan 0.000 0.528 404 N N -1.350 117.450 118.700 0.168 0.000 2.428 404 N HA -0.089 4.651 4.740 0.000 0.000 0.181 404 N C 1.756 177.341 175.510 0.125 0.000 1.028 404 N CA 0.866 53.979 53.050 0.106 0.000 0.877 404 N CB -0.536 37.988 38.487 0.063 0.000 1.064 404 N HN 0.232 nan 8.380 nan 0.000 0.434 405 H N 0.105 119.201 119.070 0.043 0.000 2.470 405 H HA 0.176 4.733 4.556 0.000 0.000 0.289 405 H C 0.627 175.970 175.328 0.026 0.000 1.033 405 H CA 1.237 57.317 56.048 0.054 0.000 1.331 405 H CB -0.311 29.505 29.762 0.089 0.000 1.414 405 H HN 0.290 nan 8.280 nan 0.000 0.545 406 G N 0.598 109.368 108.800 -0.050 0.000 2.246 406 G HA2 -0.274 3.686 3.960 0.000 0.000 0.273 406 G HA3 -0.274 3.686 3.960 0.000 0.000 0.273 406 G C 0.052 174.845 174.900 -0.179 0.000 1.055 406 G CA 0.664 45.694 45.100 -0.116 0.000 0.851 406 G HN 0.664 nan 8.290 nan 0.000 0.500 407 S N -0.317 115.316 115.700 -0.113 0.000 2.499 407 S HA 0.676 5.146 4.470 0.000 0.000 0.279 407 S C 1.221 175.781 174.600 -0.068 0.000 1.219 407 S CA -0.544 57.622 58.200 -0.057 0.000 1.062 407 S CB 0.350 63.673 63.200 0.205 0.000 0.978 407 S HN 0.391 nan 8.310 nan 0.000 0.489 408 M N 3.778 123.329 119.600 -0.081 0.000 2.243 408 M HA 0.141 4.621 4.480 0.000 0.000 0.309 408 M C 1.297 177.514 176.300 -0.137 0.000 1.050 408 M CA 1.256 56.497 55.300 -0.098 0.000 1.139 408 M CB -0.006 32.555 32.600 -0.066 0.000 1.457 408 M HN 1.104 nan 8.290 nan 0.000 0.440 409 A N 0.801 123.514 122.820 -0.178 0.000 3.080 409 A HA -0.180 4.140 4.320 0.000 0.000 0.254 409 A C 1.078 178.393 177.584 -0.449 0.000 1.277 409 A CA 1.144 53.042 52.037 -0.232 0.000 1.065 409 A CB -2.541 16.353 19.000 -0.177 0.000 1.160 409 A HN 1.024 nan 8.150 nan 0.000 0.886 410 N N 0.121 118.485 118.700 -0.560 0.000 2.354 410 N HA 0.131 4.871 4.740 0.000 0.000 0.179 410 N C 1.687 176.858 175.510 -0.565 0.000 1.021 410 N CA 1.428 53.910 53.050 -0.947 0.000 0.887 410 N CB -0.627 37.443 38.487 -0.696 0.000 0.974 410 N HN 1.112 nan 8.380 nan 0.000 0.437 411 A N 2.231 124.862 122.820 -0.316 0.000 1.858 411 A HA -0.095 4.225 4.320 0.000 0.000 0.216 411 A C 2.394 179.906 177.584 -0.120 0.000 1.190 411 A CA 1.663 53.595 52.037 -0.176 0.000 0.617 411 A CB -0.690 18.261 19.000 -0.082 0.000 0.827 411 A HN 0.421 nan 8.150 nan 0.000 0.443 412 M N -0.229 119.323 119.600 -0.079 0.000 2.132 412 M HA -0.032 4.449 4.480 0.000 0.000 0.263 412 M C -1.064 175.201 176.300 -0.059 0.000 1.065 412 M CA 1.863 57.165 55.300 0.003 0.000 1.122 412 M CB -0.839 31.829 32.600 0.113 0.000 1.365 412 M HN 0.135 nan 8.290 nan 0.000 0.411 413 P HA -0.141 nan 4.420 nan 0.000 0.215 413 P C 1.079 178.281 177.300 -0.164 0.000 1.153 413 P CA 1.490 64.500 63.100 -0.150 0.000 0.853 413 P CB -0.151 31.424 31.700 -0.209 0.000 0.788 414 Q N -0.818 118.863 119.800 -0.198 0.000 2.124 414 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 414 Q C 2.213 178.146 176.000 -0.111 0.000 0.977 414 Q CA 1.534 57.246 55.803 -0.150 0.000 0.850 414 Q CB -0.688 27.962 28.738 -0.146 0.000 0.901 414 Q HN 0.172 nan 8.270 nan 0.000 0.429 415 A N 0.679 123.455 122.820 -0.075 0.000 1.933 415 A HA -0.186 4.134 4.320 0.000 0.000 0.218 415 A C 1.995 179.571 177.584 -0.014 0.000 1.175 415 A CA 1.032 53.051 52.037 -0.029 0.000 0.628 415 A CB -0.539 18.467 19.000 0.010 0.000 0.814 415 A HN 0.280 nan 8.150 nan 0.000 0.444 416 L N -0.039 121.174 121.223 -0.018 0.000 2.012 416 L HA -0.105 4.235 4.340 0.000 0.000 0.210 416 L C 2.599 179.487 176.870 0.030 0.000 1.073 416 L CA 2.199 57.057 54.840 0.030 0.000 0.748 416 L CB -1.194 40.877 42.059 0.020 0.000 0.891 416 L HN 0.369 nan 8.230 nan 0.000 0.431 417 G N -1.785 106.903 108.800 -0.187 0.000 2.402 417 G HA2 -0.195 3.766 3.960 0.000 0.000 0.216 417 G HA3 -0.195 3.766 3.960 0.000 0.000 0.216 417 G C 1.633 176.532 174.900 -0.002 0.000 1.162 417 G CA 0.808 45.761 45.100 -0.245 0.000 0.777 417 G HN 0.578 nan 8.290 nan 0.000 0.539 418 A N 0.345 123.147 122.820 -0.031 0.000 1.877 418 A HA -0.125 4.195 4.320 0.000 0.000 0.216 418 A C 2.325 179.922 177.584 0.022 0.000 1.186 418 A CA 2.310 54.342 52.037 -0.007 0.000 0.620 418 A CB -0.546 18.434 19.000 -0.033 0.000 0.822 418 A HN 0.401 nan 8.150 nan 0.000 0.443 419 Q N -0.273 119.545 119.800 0.030 0.000 2.124 419 Q HA -0.033 4.307 4.340 0.000 0.000 0.202 419 Q C 2.001 178.041 176.000 0.067 0.000 0.977 419 Q CA 2.102 57.926 55.803 0.035 0.000 0.850 419 Q CB -0.568 28.191 28.738 0.036 0.000 0.901 419 Q HN 0.576 nan 8.270 nan 0.000 0.429 420 A N -1.100 121.804 122.820 0.139 0.000 1.969 420 A HA -0.114 4.206 4.320 0.000 0.000 0.218 420 A C 2.186 179.836 177.584 0.111 0.000 1.169 420 A CA 1.741 53.867 52.037 0.148 0.000 0.635 420 A CB -0.669 18.500 19.000 0.281 0.000 0.810 420 A HN 0.465 nan 8.150 nan 0.000 0.445 421 T N 0.063 114.691 114.554 0.123 0.000 2.896 421 T HA -0.000 4.350 4.350 0.000 0.000 0.263 421 T C 0.478 175.202 174.700 0.039 0.000 1.050 421 T CA 0.969 63.120 62.100 0.085 0.000 1.140 421 T CB -0.016 68.901 68.868 0.082 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 0.025 0.000 2.916 422 E HA 0.180 4.531 4.350 0.000 0.000 0.217 422 E C -2.021 174.576 176.600 -0.005 0.000 1.100 422 E CA -1.817 54.583 56.400 0.001 0.000 0.891 422 E CB 1.370 31.060 29.700 -0.016 0.000 1.311 422 E HN 0.282 nan 8.360 nan 0.000 0.421 423 P HA -0.129 nan 4.420 nan 0.000 0.222 423 P C 0.742 178.033 177.300 -0.014 0.000 1.147 423 P CA 1.044 64.142 63.100 -0.003 0.000 0.790 423 P CB 0.566 32.265 31.700 -0.002 0.000 0.780 424 E N -0.786 119.402 120.200 -0.020 0.000 2.474 424 E HA 0.035 4.385 4.350 0.000 0.000 0.194 424 E C 0.880 177.455 176.600 -0.042 0.000 1.041 424 E CA 0.076 56.460 56.400 -0.027 0.000 0.874 424 E CB 0.035 29.721 29.700 -0.024 0.000 0.914 424 E HN 0.210 nan 8.360 nan 0.000 0.498 425 R N 1.220 121.689 120.500 -0.051 0.000 2.486 425 R HA 0.134 4.474 4.340 0.000 0.000 0.286 425 R C -0.089 176.146 176.300 -0.107 0.000 0.999 425 R CA -0.356 55.696 56.100 -0.080 0.000 0.993 425 R CB 0.894 31.148 30.300 -0.077 0.000 1.084 425 R HN -0.116 nan 8.270 nan 0.000 0.487 426 Q N 2.490 122.195 119.800 -0.158 0.000 2.304 426 Q HA 0.299 4.640 4.340 0.000 0.000 0.260 426 Q C -1.245 174.597 176.000 -0.264 0.000 0.965 426 Q CA -0.322 55.351 55.803 -0.216 0.000 0.898 426 Q CB 0.924 29.479 28.738 -0.306 0.000 1.196 426 Q HN 0.386 nan 8.270 nan 0.000 0.402 427 V N 4.835 124.624 119.914 -0.209 0.000 2.487 427 V HA 0.389 4.509 4.120 0.000 0.000 0.298 427 V C -0.698 175.303 176.094 -0.155 0.000 1.028 427 V CA -0.765 61.418 62.300 -0.194 0.000 0.860 427 V CB 1.922 33.690 31.823 -0.093 0.000 0.991 427 V HN 0.591 nan 8.190 nan 0.000 0.427 428 V N 4.016 123.819 119.914 -0.185 0.000 2.376 428 V HA 0.700 4.820 4.120 0.000 0.000 0.287 428 V C 0.362 176.527 176.094 0.119 0.000 1.015 428 V CA -0.598 61.700 62.300 -0.005 0.000 0.834 428 V CB 1.695 33.532 31.823 0.023 0.000 1.001 428 V HN 0.961 nan 8.190 nan 0.000 0.428 429 A N 6.662 129.562 122.820 0.133 0.000 2.260 429 A HA 0.737 5.057 4.320 0.000 0.000 0.312 429 A C -0.035 177.656 177.584 0.179 0.000 1.321 429 A CA -0.419 51.695 52.037 0.129 0.000 0.928 429 A CB 0.162 19.220 19.000 0.096 0.000 1.158 429 A HN 0.848 nan 8.150 nan 0.000 0.542 430 M N 3.140 122.860 119.600 0.199 0.000 2.261 430 M HA 0.200 4.680 4.480 0.000 0.000 0.349 430 M C -0.888 175.487 176.300 0.124 0.000 1.305 430 M CA 0.041 55.492 55.300 0.252 0.000 1.240 430 M CB 0.023 32.753 32.600 0.216 0.000 1.394 430 M HN 0.628 nan 8.290 nan 0.000 0.438 431 C N 1.875 121.274 119.300 0.165 0.000 2.366 431 C HA 0.815 5.275 4.460 0.000 0.000 0.345 431 C C 1.166 176.209 174.990 0.087 0.000 1.209 431 C CA -0.904 58.155 59.018 0.069 0.000 2.050 431 C CB 1.128 28.888 27.740 0.034 0.000 2.359 431 C HN 0.953 nan 8.230 nan 0.000 0.527 432 G N 1.179 109.994 108.800 0.025 0.000 2.504 432 G HA2 0.338 4.299 3.960 0.000 0.000 0.288 432 G HA3 0.338 4.299 3.960 0.000 0.000 0.288 432 G C 0.638 175.536 174.900 -0.003 0.000 1.182 432 G CA -0.085 45.042 45.100 0.045 0.000 0.894 432 G HN 0.837 nan 8.290 nan 0.000 0.521 433 D N 0.065 120.475 120.400 0.017 0.000 2.183 433 D HA -0.074 4.567 4.640 0.000 0.000 0.203 433 D C 2.155 178.508 176.300 0.088 0.000 0.969 433 D CA 1.155 55.137 54.000 -0.029 0.000 0.842 433 D CB -0.798 40.124 40.800 0.203 0.000 0.957 433 D HN 0.472 nan 8.370 nan 0.000 0.484 434 G N 0.874 109.729 108.800 0.092 0.000 2.421 434 G HA2 -0.148 3.813 3.960 0.000 0.000 0.216 434 G HA3 -0.148 3.813 3.960 0.000 0.000 0.216 434 G C 1.758 176.676 174.900 0.031 0.000 1.171 434 G CA 1.081 46.227 45.100 0.077 0.000 0.775 434 G HN 0.465 nan 8.290 nan 0.000 0.543 435 G N 0.368 109.170 108.800 0.005 0.000 2.421 435 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 435 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 435 G C 1.653 176.529 174.900 -0.040 0.000 1.171 435 G CA 0.961 46.038 45.100 -0.038 0.000 0.775 435 G HN 0.336 nan 8.290 nan 0.000 0.543 436 F N 2.811 122.655 119.950 -0.177 0.000 2.095 436 F HA -0.159 4.369 4.527 0.001 0.000 0.298 436 F C 3.011 178.730 175.800 -0.136 0.000 1.104 436 F CA 2.102 59.970 58.000 -0.221 0.000 1.232 436 F CB -0.265 38.477 39.000 -0.430 0.000 0.987 436 F HN 0.259 nan 8.300 nan 0.000 0.475 437 S N -0.154 115.525 115.700 -0.035 0.000 2.461 437 S HA -0.209 4.261 4.470 0.000 0.000 0.228 437 S C 2.125 176.680 174.600 -0.075 0.000 1.005 437 S CA 0.858 59.049 58.200 -0.015 0.000 0.942 437 S CB -0.858 62.486 63.200 0.240 0.000 0.776 437 S HN 0.625 nan 8.310 nan 0.000 0.514 438 M N 0.638 120.194 119.600 -0.074 0.000 2.159 438 M HA 0.147 4.628 4.480 0.000 0.000 0.263 438 M C 0.554 176.777 176.300 -0.128 0.000 1.063 438 M CA 1.532 56.786 55.300 -0.077 0.000 1.110 438 M CB -0.059 32.501 32.600 -0.067 0.000 1.374 438 M HN 0.315 nan 8.290 nan 0.000 0.411 439 L N -0.187 120.924 121.223 -0.187 0.000 3.168 439 L HA 0.211 4.551 4.340 0.000 0.000 0.277 439 L C 1.200 177.929 176.870 -0.235 0.000 1.308 439 L CA -0.350 54.373 54.840 -0.195 0.000 0.976 439 L CB 0.209 42.152 42.059 -0.193 0.000 1.383 439 L HN 0.354 nan 8.230 nan 0.000 0.572 440 M N -0.065 119.366 119.600 -0.282 0.000 2.267 440 M HA -0.113 4.367 4.480 0.000 0.000 0.263 440 M C 2.013 178.224 176.300 -0.148 0.000 1.063 440 M CA 1.978 57.032 55.300 -0.410 0.000 1.090 440 M CB 0.005 32.424 32.600 -0.301 0.000 1.392 440 M HN 0.502 nan 8.290 nan 0.000 0.422 441 G N -0.282 108.492 108.800 -0.043 0.000 2.432 441 G HA2 -0.220 3.741 3.960 0.000 0.000 0.219 441 G HA3 -0.220 3.741 3.960 0.000 0.000 0.219 441 G C 1.098 176.041 174.900 0.071 0.000 1.135 441 G CA 1.008 46.135 45.100 0.044 0.000 0.767 441 G HN 0.480 nan 8.290 nan 0.000 0.550 442 D N -0.431 119.996 120.400 0.044 0.000 2.363 442 D HA -0.018 4.622 4.640 0.000 0.000 0.226 442 D C 1.667 178.039 176.300 0.119 0.000 1.020 442 D CA -0.145 53.899 54.000 0.073 0.000 0.892 442 D CB 0.004 40.840 40.800 0.060 0.000 0.900 442 D HN 0.252 nan 8.370 nan 0.000 0.531 443 F N 1.672 121.594 119.950 -0.046 0.000 2.161 443 F HA -0.172 4.355 4.527 0.000 0.000 0.300 443 F C 1.991 177.836 175.800 0.076 0.000 1.089 443 F CA 1.020 59.048 58.000 0.045 0.000 1.282 443 F CB -0.380 38.668 39.000 0.080 0.000 1.010 443 F HN -0.081 nan 8.300 nan 0.000 0.485 444 L N -0.948 120.288 121.223 0.022 0.000 2.265 444 L HA -0.213 4.128 4.340 0.000 0.000 0.215 444 L C 2.382 179.217 176.870 -0.058 0.000 1.117 444 L CA 1.145 55.950 54.840 -0.059 0.000 0.782 444 L CB -0.848 41.228 42.059 0.028 0.000 0.914 444 L HN 0.057 nan 8.230 nan 0.000 0.441 445 S N -0.677 115.019 115.700 -0.006 0.000 2.406 445 S HA -0.095 4.375 4.470 0.000 0.000 0.228 445 S C 2.063 176.658 174.600 -0.007 0.000 1.020 445 S CA 0.678 58.891 58.200 0.021 0.000 0.965 445 S CB 0.010 63.257 63.200 0.078 0.000 0.798 445 S HN 0.164 nan 8.310 nan 0.000 0.488 446 V N 1.481 121.361 119.914 -0.056 0.000 2.332 446 V HA -0.158 3.962 4.120 0.000 0.000 0.248 446 V C 2.252 178.282 176.094 -0.106 0.000 1.055 446 V CA 1.529 63.784 62.300 -0.075 0.000 1.038 446 V CB -0.695 31.053 31.823 -0.126 0.000 0.651 446 V HN 0.342 nan 8.190 nan 0.000 0.450 447 V N -0.580 119.232 119.914 -0.171 0.000 2.283 447 V HA -0.301 3.819 4.120 0.000 0.000 0.243 447 V C 2.379 178.438 176.094 -0.058 0.000 1.039 447 V CA 2.296 64.524 62.300 -0.120 0.000 1.016 447 V CB -0.682 31.058 31.823 -0.139 0.000 0.650 447 V HN 0.572 nan 8.190 nan 0.000 0.449 448 Q N -0.622 119.153 119.800 -0.042 0.000 2.135 448 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 448 Q C 2.061 178.056 176.000 -0.009 0.000 0.981 448 Q CA 1.960 57.755 55.803 -0.014 0.000 0.856 448 Q CB -0.087 28.654 28.738 0.004 0.000 0.902 448 Q HN 0.582 nan 8.270 nan 0.000 0.425 449 M N -0.136 119.460 119.600 -0.007 0.000 2.502 449 M HA 0.064 4.544 4.480 0.000 0.000 0.243 449 M C -0.392 175.904 176.300 -0.007 0.000 1.130 449 M CA 0.355 55.651 55.300 -0.007 0.000 1.055 449 M CB 0.645 33.251 32.600 0.011 0.000 1.457 449 M HN -0.026 nan 8.290 nan 0.000 0.488 450 K N 1.347 121.739 120.400 -0.012 0.000 3.150 450 K HA -0.161 4.159 4.320 0.000 0.000 0.267 450 K C -1.085 175.515 176.600 -0.001 0.000 1.028 450 K CA 0.507 56.787 56.287 -0.011 0.000 0.753 450 K CB -2.507 29.987 32.500 -0.010 0.000 1.288 450 K HN 0.413 nan 8.250 nan 0.000 0.473 451 L N 1.725 122.952 121.223 0.008 0.000 2.265 451 L HA 0.244 4.585 4.340 0.000 0.000 0.289 451 L C -1.285 175.598 176.870 0.021 0.000 1.033 451 L CA -1.992 52.862 54.840 0.022 0.000 0.814 451 L CB 0.895 42.984 42.059 0.049 0.000 1.203 451 L HN -0.084 nan 8.230 nan 0.000 0.423 452 P HA -0.012 nan 4.420 nan 0.000 0.246 452 P C 0.164 177.486 177.300 0.036 0.000 1.686 452 P CA 0.012 63.127 63.100 0.025 0.000 0.867 452 P CB -0.227 31.482 31.700 0.016 0.000 1.733 453 V N -0.768 119.175 119.914 0.048 0.000 2.763 453 V HA 0.155 4.275 4.120 0.000 0.000 0.306 453 V C 0.178 176.332 176.094 0.099 0.000 1.059 453 V CA -0.114 62.222 62.300 0.059 0.000 1.138 453 V CB 0.184 32.051 31.823 0.074 0.000 0.940 453 V HN -0.030 nan 8.190 nan 0.000 0.489 454 K N 6.741 127.204 120.400 0.105 0.000 2.268 454 K HA 0.530 4.850 4.320 0.000 0.000 0.276 454 K C -0.597 176.103 176.600 0.168 0.000 1.080 454 K CA -0.138 56.254 56.287 0.175 0.000 0.910 454 K CB 1.128 33.807 32.500 0.298 0.000 1.163 454 K HN 0.773 nan 8.250 nan 0.000 0.465 455 I N 2.788 123.442 120.570 0.139 0.000 2.315 455 I HA 0.148 4.318 4.170 0.000 0.000 0.291 455 I C -0.221 175.908 176.117 0.020 0.000 1.006 455 I CA -0.935 60.415 61.300 0.083 0.000 1.265 455 I CB 1.358 39.389 38.000 0.051 0.000 1.387 455 I HN 0.069 nan 8.210 nan 0.000 0.475 456 V N 7.638 127.586 119.914 0.057 0.000 2.350 456 V HA 0.276 4.396 4.120 0.000 0.000 0.285 456 V C 0.014 176.113 176.094 0.008 0.000 1.014 456 V CA -0.715 61.591 62.300 0.011 0.000 0.831 456 V CB 1.627 33.501 31.823 0.085 0.000 1.000 456 V HN 0.362 nan 8.190 nan 0.000 0.433 457 V N 5.607 125.434 119.914 -0.146 0.000 2.406 457 V HA 0.344 4.464 4.120 0.000 0.000 0.272 457 V C -0.104 175.965 176.094 -0.042 0.000 1.043 457 V CA -0.306 61.908 62.300 -0.143 0.000 0.915 457 V CB 0.931 32.495 31.823 -0.432 0.000 0.988 457 V HN 0.674 nan 8.190 nan 0.000 0.466 458 F N 4.080 124.008 119.950 -0.037 0.000 2.566 458 F HA 0.236 4.763 4.527 0.001 0.000 0.349 458 F C 1.072 176.898 175.800 0.045 0.000 1.245 458 F CA -0.355 57.669 58.000 0.041 0.000 1.169 458 F CB -0.233 38.847 39.000 0.134 0.000 1.470 458 F HN 0.444 nan 8.300 nan 0.000 0.634 459 N N 3.197 121.965 118.700 0.113 0.000 2.663 459 N HA -0.027 4.714 4.740 0.000 0.000 0.250 459 N C 0.409 176.005 175.510 0.143 0.000 1.129 459 N CA -0.052 53.086 53.050 0.147 0.000 0.995 459 N CB -0.128 38.453 38.487 0.156 0.000 1.324 459 N HN 0.414 nan 8.380 nan 0.000 0.512 460 N N 0.643 119.446 118.700 0.171 0.000 2.235 460 N HA -0.054 4.686 4.740 0.000 0.000 0.209 460 N C 0.033 175.616 175.510 0.123 0.000 1.122 460 N CA 0.142 53.279 53.050 0.145 0.000 0.845 460 N CB -0.389 38.206 38.487 0.180 0.000 1.004 460 N HN 0.261 nan 8.380 nan 0.000 0.499 461 S N -2.140 113.644 115.700 0.140 0.000 3.486 461 S HA -0.216 4.255 4.470 0.000 0.000 0.371 461 S C -0.065 174.598 174.600 0.105 0.000 1.001 461 S CA 0.621 58.895 58.200 0.123 0.000 1.164 461 S CB -2.374 60.866 63.200 0.067 0.000 0.911 461 S HN 0.510 nan 8.310 nan 0.000 0.472 462 V N 0.087 120.073 119.914 0.119 0.000 3.242 462 V HA 0.511 4.631 4.120 0.000 0.000 0.298 462 V C -0.585 175.573 176.094 0.107 0.000 1.352 462 V CA -1.205 61.155 62.300 0.101 0.000 1.052 462 V CB 2.082 33.958 31.823 0.087 0.000 1.101 462 V HN 0.446 nan 8.190 nan 0.000 0.446 463 L N 4.340 125.617 121.223 0.090 0.000 2.423 463 L HA 0.343 4.683 4.340 0.000 0.000 0.249 463 L C 1.673 178.598 176.870 0.091 0.000 1.276 463 L CA 0.577 55.468 54.840 0.086 0.000 1.199 463 L CB 0.277 42.378 42.059 0.070 0.000 1.407 463 L HN 0.913 nan 8.230 nan 0.000 0.410 464 G N 0.473 109.339 108.800 0.111 0.000 2.448 464 G HA2 -0.260 3.701 3.960 0.000 0.000 0.218 464 G HA3 -0.260 3.701 3.960 0.000 0.000 0.218 464 G C 1.143 176.101 174.900 0.097 0.000 1.135 464 G CA 0.162 45.327 45.100 0.108 0.000 0.784 464 G HN 0.535 nan 8.290 nan 0.000 0.543 465 F N 0.884 120.822 119.950 -0.019 0.000 2.773 465 F HA 0.525 5.052 4.527 0.000 0.000 0.304 465 F C 0.681 176.459 175.800 -0.037 0.000 1.129 465 F CA 0.397 58.366 58.000 -0.052 0.000 1.378 465 F CB 0.272 39.214 39.000 -0.097 0.000 1.095 465 F HN 0.247 nan 8.300 nan 0.000 0.565 480 T N -2.824 111.752 114.554 0.036 0.000 3.018 480 T HA 0.264 4.614 4.350 0.000 0.000 0.246 480 T C 0.528 175.259 174.700 0.053 0.000 1.026 480 T CA -0.006 62.119 62.100 0.043 0.000 1.081 480 T CB 0.399 69.288 68.868 0.035 0.000 0.970 480 T HN 0.163 nan 8.240 nan 0.000 0.475 481 E N 1.921 122.150 120.200 0.049 0.000 2.384 481 E HA 0.323 4.673 4.350 0.000 0.000 0.266 481 E C -0.738 175.904 176.600 0.070 0.000 1.012 481 E CA 0.052 56.484 56.400 0.054 0.000 0.901 481 E CB 1.164 30.889 29.700 0.043 0.000 0.967 481 E HN 0.482 nan 8.360 nan 0.000 0.435 482 L N 3.335 124.608 121.223 0.083 0.000 2.342 482 L HA 0.168 4.509 4.340 0.000 0.000 0.276 482 L C 0.510 177.450 176.870 0.118 0.000 0.997 482 L CA -0.830 54.076 54.840 0.111 0.000 0.838 482 L CB 1.094 43.233 42.059 0.133 0.000 1.224 482 L HN 0.505 nan 8.230 nan 0.000 0.416 483 H N 3.423 122.510 119.070 0.028 0.000 3.219 483 H HA -0.170 4.386 4.556 0.000 0.000 0.283 483 H C -0.227 175.098 175.328 -0.005 0.000 0.894 483 H CA 0.338 56.392 56.048 0.009 0.000 1.406 483 H CB 0.523 30.286 29.762 0.000 0.000 1.349 483 H HN 0.693 nan 8.280 nan 0.000 0.550 484 D N 4.096 124.321 120.400 -0.293 0.000 2.662 484 D HA -0.057 4.583 4.640 0.000 0.000 0.237 484 D C -0.709 175.543 176.300 -0.080 0.000 1.154 484 D CA 0.775 54.670 54.000 -0.175 0.000 0.861 484 D CB 0.409 41.075 40.800 -0.223 0.000 1.146 484 D HN 0.435 nan 8.370 nan 0.000 0.518 485 T N 4.226 118.711 114.554 -0.115 0.000 2.863 485 T HA 0.294 4.644 4.350 0.000 0.000 0.285 485 T C -0.192 174.264 174.700 -0.406 0.000 1.009 485 T CA -0.995 60.922 62.100 -0.305 0.000 0.989 485 T CB 1.155 69.657 68.868 -0.611 0.000 1.004 485 T HN 0.343 nan 8.240 nan 0.000 0.455 486 N N 2.039 120.527 118.700 -0.354 0.000 2.589 486 N HA 0.225 4.965 4.740 0.000 0.000 0.232 486 N C 0.004 175.350 175.510 -0.274 0.000 1.015 486 N CA -0.651 52.258 53.050 -0.234 0.000 0.931 486 N CB 0.093 38.514 38.487 -0.110 0.000 1.150 486 N HN 0.439 nan 8.380 nan 0.000 0.512 487 F N 1.801 121.717 119.950 -0.057 0.000 2.325 487 F HA 0.059 4.586 4.527 0.000 0.000 0.299 487 F C 2.296 178.024 175.800 -0.120 0.000 1.090 487 F CA 0.710 58.643 58.000 -0.113 0.000 1.392 487 F CB -0.269 38.577 39.000 -0.257 0.000 1.053 487 F HN 0.578 nan 8.300 nan 0.000 0.521 488 A N 0.165 123.021 122.820 0.059 0.000 1.902 488 A HA -0.188 4.132 4.320 0.000 0.000 0.217 488 A C 2.404 180.014 177.584 0.044 0.000 1.181 488 A CA 1.429 53.484 52.037 0.031 0.000 0.623 488 A CB -0.637 18.366 19.000 0.006 0.000 0.818 488 A HN 0.246 nan 8.150 nan 0.000 0.443 489 R N -0.667 119.845 120.500 0.020 0.000 2.081 489 R HA -0.066 4.274 4.340 0.000 0.000 0.235 489 R C 2.005 178.341 176.300 0.060 0.000 1.131 489 R CA 1.578 57.693 56.100 0.025 0.000 0.960 489 R CB -0.406 29.891 30.300 -0.005 0.000 0.856 489 R HN 0.617 nan 8.270 nan 0.000 0.436 490 I N 0.247 120.857 120.570 0.067 0.000 2.252 490 I HA -0.256 3.914 4.170 0.000 0.000 0.245 490 I C 2.555 178.809 176.117 0.229 0.000 1.102 490 I CA 1.170 62.547 61.300 0.130 0.000 1.385 490 I CB -0.355 37.733 38.000 0.146 0.000 1.064 490 I HN 0.190 nan 8.210 nan 0.000 0.414 491 A N 0.498 123.458 122.820 0.233 0.000 1.865 491 A HA -0.233 4.087 4.320 0.000 0.000 0.217 491 A C 2.244 179.999 177.584 0.285 0.000 1.191 491 A CA 1.675 53.959 52.037 0.412 0.000 0.623 491 A CB -0.547 18.642 19.000 0.314 0.000 0.826 491 A HN 0.361 nan 8.150 nan 0.000 0.444 492 E N -0.221 120.079 120.200 0.166 0.000 2.118 492 E HA -0.183 4.167 4.350 0.000 0.000 0.195 492 E C 2.270 178.934 176.600 0.106 0.000 0.992 492 E CA 1.278 57.745 56.400 0.111 0.000 0.804 492 E CB -0.500 29.242 29.700 0.070 0.000 0.741 492 E HN 0.606 nan 8.360 nan 0.000 0.458 493 A N 0.361 123.251 122.820 0.118 0.000 2.067 493 A HA -0.128 4.192 4.320 0.000 0.000 0.219 493 A C 2.316 179.967 177.584 0.112 0.000 1.158 493 A CA 0.894 52.990 52.037 0.100 0.000 0.661 493 A CB -0.411 18.645 19.000 0.094 0.000 0.801 493 A HN 0.304 nan 8.150 nan 0.000 0.452 494 C N -1.308 118.090 119.300 0.164 0.000 2.626 494 C HA 0.444 4.904 4.460 0.000 0.000 0.266 494 C C 1.959 176.985 174.990 0.060 0.000 1.317 494 C CA 0.227 59.325 59.018 0.135 0.000 1.716 494 C CB -1.067 26.809 27.740 0.225 0.000 1.819 494 C HN 1.027 nan 8.230 nan 0.000 0.578 495 G N 0.954 109.796 108.800 0.069 0.000 2.141 495 G HA2 -0.236 3.724 3.960 0.000 0.000 0.242 495 G HA3 -0.236 3.724 3.960 0.000 0.000 0.242 495 G C -0.134 174.783 174.900 0.028 0.000 0.982 495 G CA -0.074 45.047 45.100 0.036 0.000 0.662 495 G HN 0.534 nan 8.290 nan 0.000 0.527 496 I N 1.406 122.013 120.570 0.061 0.000 2.460 496 I HA 0.342 4.512 4.170 0.000 0.000 0.298 496 I C 0.924 177.109 176.117 0.114 0.000 0.989 496 I CA -0.825 60.520 61.300 0.075 0.000 1.173 496 I CB 1.638 39.694 38.000 0.094 0.000 1.338 496 I HN 0.015 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 4.583 4.350 0.000 0.000 0.296 497 T C 0.298 175.048 174.700 0.084 0.000 0.998 497 T CA -0.210 61.930 62.100 0.067 0.000 1.162 497 T CB 0.194 69.087 68.868 0.041 0.000 0.947 497 T HN 0.815 nan 8.240 nan 0.000 0.536 498 G N 2.483 111.321 108.800 0.063 0.000 2.530 498 G HA2 0.657 4.617 3.960 0.000 0.000 0.316 498 G HA3 0.657 4.617 3.960 0.000 0.000 0.316 498 G C -0.797 174.107 174.900 0.007 0.000 1.298 498 G CA -0.757 44.370 45.100 0.046 0.000 0.948 498 G HN 0.747 nan 8.290 nan 0.000 0.486 499 I N 1.601 122.159 120.570 -0.019 0.000 2.418 499 I HA 0.370 4.540 4.170 0.000 0.000 0.287 499 I C -0.078 176.009 176.117 -0.050 0.000 1.008 499 I CA -0.999 60.276 61.300 -0.042 0.000 1.104 499 I CB 2.160 40.119 38.000 -0.068 0.000 1.264 499 I HN 0.334 nan 8.210 nan 0.000 0.438 500 R N 5.929 126.404 120.500 -0.042 0.000 2.221 500 R HA 0.567 4.907 4.340 0.000 0.000 0.327 500 R C -1.565 174.702 176.300 -0.056 0.000 1.033 500 R CA -0.279 55.796 56.100 -0.042 0.000 0.887 500 R CB 0.975 31.256 30.300 -0.031 0.000 1.057 500 R HN 0.446 nan 8.270 nan 0.000 0.455 501 V N 5.600 125.473 119.914 -0.067 0.000 2.409 501 V HA 0.332 4.452 4.120 0.000 0.000 0.291 501 V C 0.266 176.319 176.094 -0.069 0.000 1.020 501 V CA -0.405 61.850 62.300 -0.076 0.000 0.848 501 V CB 1.529 33.290 31.823 -0.102 0.000 0.990 501 V HN 0.958 nan 8.190 nan 0.000 0.430 502 E N 2.320 122.484 120.200 -0.060 0.000 2.474 502 E HA 0.223 4.573 4.350 0.000 0.000 0.215 502 E C -0.063 176.499 176.600 -0.063 0.000 0.867 502 E CA -0.067 56.298 56.400 -0.058 0.000 1.135 502 E CB 1.010 30.681 29.700 -0.049 0.000 1.147 502 E HN 0.557 nan 8.360 nan 0.000 0.534 503 K N 0.468 120.833 120.400 -0.059 0.000 2.221 503 K HA 0.475 4.796 4.320 0.000 0.000 0.258 503 K C 0.419 176.991 176.600 -0.047 0.000 0.944 503 K CA -0.201 56.050 56.287 -0.061 0.000 0.823 503 K CB 1.796 34.264 32.500 -0.054 0.000 1.113 503 K HN -0.077 nan 8.250 nan 0.000 0.431 504 A N 1.561 124.344 122.820 -0.062 0.000 1.978 504 A HA -0.188 4.132 4.320 0.000 0.000 0.220 504 A C 1.990 179.606 177.584 0.052 0.000 1.170 504 A CA 2.238 54.269 52.037 -0.010 0.000 0.636 504 A CB -0.650 18.247 19.000 -0.172 0.000 0.810 504 A HN 0.795 nan 8.150 nan 0.000 0.448 505 S N -0.237 115.457 115.700 -0.011 0.000 2.474 505 S HA -0.114 4.356 4.470 0.000 0.000 0.235 505 S C 1.334 175.939 174.600 0.008 0.000 0.997 505 S CA 1.217 59.420 58.200 0.004 0.000 0.949 505 S CB -0.342 62.844 63.200 -0.024 0.000 0.766 505 S HN 0.709 nan 8.310 nan 0.000 0.517 506 E N 0.667 120.860 120.200 -0.011 0.000 2.442 506 E HA 0.095 4.446 4.350 0.000 0.000 0.195 506 E C 1.698 178.265 176.600 -0.054 0.000 1.030 506 E CA 0.258 56.635 56.400 -0.038 0.000 0.869 506 E CB -0.061 29.608 29.700 -0.051 0.000 0.857 506 E HN 0.364 nan 8.360 nan 0.000 0.505 507 V N 1.962 121.866 119.914 -0.017 0.000 2.261 507 V HA -0.282 3.838 4.120 0.000 0.000 0.246 507 V C 1.682 177.706 176.094 -0.116 0.000 1.047 507 V CA 2.110 64.371 62.300 -0.065 0.000 1.015 507 V CB -0.358 31.444 31.823 -0.034 0.000 0.642 507 V HN 0.208 nan 8.190 nan 0.000 0.446 508 D N -0.035 120.338 120.400 -0.046 0.000 2.106 508 D HA -0.221 4.419 4.640 0.000 0.000 0.191 508 D C 2.159 178.238 176.300 -0.368 0.000 0.997 508 D CA 1.880 55.813 54.000 -0.113 0.000 0.834 508 D CB -0.329 40.524 40.800 0.088 0.000 0.956 508 D HN 0.743 nan 8.370 nan 0.000 0.448 509 E N 0.843 120.906 120.200 -0.228 0.000 2.150 509 E HA -0.067 4.284 4.350 0.000 0.000 0.193 509 E C 1.833 178.275 176.600 -0.264 0.000 0.985 509 E CA 1.494 57.749 56.400 -0.240 0.000 0.814 509 E CB -0.291 29.325 29.700 -0.140 0.000 0.752 509 E HN 0.160 nan 8.360 nan 0.000 0.466 510 A N 1.100 123.778 122.820 -0.237 0.000 1.898 510 A HA -0.055 4.265 4.320 0.000 0.000 0.216 510 A C 2.305 179.677 177.584 -0.354 0.000 1.181 510 A CA 1.410 53.305 52.037 -0.236 0.000 0.620 510 A CB -0.696 18.192 19.000 -0.187 0.000 0.819 510 A HN 0.341 nan 8.150 nan 0.000 0.442 511 L N -1.003 119.943 121.223 -0.462 0.000 2.056 511 L HA -0.225 4.115 4.340 0.000 0.000 0.207 511 L C 2.896 179.216 176.870 -0.917 0.000 1.078 511 L CA 1.463 55.845 54.840 -0.764 0.000 0.749 511 L CB -0.642 41.058 42.059 -0.599 0.000 0.901 511 L HN 0.474 nan 8.230 nan 0.000 0.433 512 Q N -0.381 119.003 119.800 -0.694 0.000 2.084 512 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 512 Q C 2.340 178.176 176.000 -0.272 0.000 0.978 512 Q CA 1.448 56.962 55.803 -0.481 0.000 0.844 512 Q CB -0.156 28.281 28.738 -0.503 0.000 0.898 512 Q HN 0.366 nan 8.270 nan 0.000 0.426 513 R N 0.457 120.801 120.500 -0.258 0.000 2.073 513 R HA -0.139 4.202 4.340 0.000 0.000 0.234 513 R C 2.200 178.429 176.300 -0.119 0.000 1.134 513 R CA 1.245 57.255 56.100 -0.150 0.000 0.952 513 R CB -0.283 29.939 30.300 -0.130 0.000 0.850 513 R HN 0.230 nan 8.270 nan 0.000 0.433 514 A N 0.707 123.407 122.820 -0.201 0.000 1.908 514 A HA -0.174 4.147 4.320 0.000 0.000 0.218 514 A C 1.904 179.542 177.584 0.090 0.000 1.181 514 A CA 1.406 53.377 52.037 -0.110 0.000 0.627 514 A CB -0.687 18.183 19.000 -0.215 0.000 0.818 514 A HN 0.383 nan 8.150 nan 0.000 0.445 515 F N 0.696 120.625 119.950 -0.035 0.000 2.259 515 F HA -0.030 4.498 4.527 0.000 0.000 0.298 515 F C 2.672 178.458 175.800 -0.024 0.000 1.088 515 F CA 0.831 58.818 58.000 -0.022 0.000 1.358 515 F CB -1.067 37.927 39.000 -0.011 0.000 1.040 515 F HN 0.159 nan 8.300 nan 0.000 0.505 516 S N -0.137 115.647 115.700 0.139 0.000 2.414 516 S HA 0.055 4.526 4.470 0.000 0.000 0.227 516 S C 1.029 175.657 174.600 0.047 0.000 1.022 516 S CA 0.036 58.278 58.200 0.069 0.000 0.958 516 S CB -0.286 62.929 63.200 0.025 0.000 0.797 516 S HN 0.087 nan 8.310 nan 0.000 0.493 517 I N 3.070 123.666 120.570 0.043 0.000 2.752 517 I HA -0.069 4.101 4.170 0.000 0.000 0.289 517 I C 0.388 176.526 176.117 0.035 0.000 1.197 517 I CA 0.070 61.388 61.300 0.030 0.000 1.432 517 I CB 0.278 38.293 38.000 0.025 0.000 1.359 517 I HN 0.010 nan 8.210 nan 0.000 0.571 518 D N 6.090 126.503 120.400 0.023 0.000 2.671 518 D HA 0.376 5.016 4.640 0.000 0.000 0.228 518 D C 0.122 176.433 176.300 0.018 0.000 1.102 518 D CA 0.461 54.472 54.000 0.018 0.000 1.044 518 D CB -0.277 40.530 40.800 0.011 0.000 1.113 518 D HN 0.717 nan 8.370 nan 0.000 0.480 519 G N 1.370 110.185 108.800 0.025 0.000 2.315 519 G HA2 0.210 4.170 3.960 0.000 0.000 0.294 519 G HA3 0.210 4.170 3.960 0.000 0.000 0.294 519 G C -3.155 171.768 174.900 0.039 0.000 1.300 519 G CA -0.994 44.120 45.100 0.024 0.000 0.843 519 G HN 0.028 nan 8.290 nan 0.000 0.527 520 P HA 0.571 nan 4.420 nan 0.000 0.277 520 P C -0.678 176.673 177.300 0.085 0.000 1.240 520 P CA -0.318 62.819 63.100 0.061 0.000 0.798 520 P CB 1.847 33.567 31.700 0.032 0.000 0.979 521 V N 2.902 122.887 119.914 0.119 0.000 2.932 521 V HA 0.372 4.492 4.120 0.000 0.000 0.307 521 V C -0.272 175.900 176.094 0.130 0.000 1.147 521 V CA -0.764 61.603 62.300 0.112 0.000 0.951 521 V CB 2.301 34.168 31.823 0.073 0.000 1.031 521 V HN 0.455 nan 8.190 nan 0.000 0.426 522 L N 4.349 125.640 121.223 0.113 0.000 2.305 522 L HA 0.756 5.096 4.340 0.000 0.000 0.284 522 L C -1.039 175.807 176.870 -0.040 0.000 1.013 522 L CA -0.449 54.404 54.840 0.020 0.000 0.819 522 L CB 1.624 43.663 42.059 -0.033 0.000 1.227 522 L HN 0.521 nan 8.230 nan 0.000 0.417 523 V N 3.683 123.550 119.914 -0.079 0.000 2.328 523 V HA 0.272 4.392 4.120 0.000 0.000 0.278 523 V C -0.535 175.478 176.094 -0.135 0.000 1.021 523 V CA -0.523 61.714 62.300 -0.105 0.000 0.838 523 V CB 1.295 33.041 31.823 -0.128 0.000 0.999 523 V HN 0.657 nan 8.190 nan 0.000 0.447 524 D N 4.795 125.132 120.400 -0.104 0.000 2.443 524 D HA 0.345 4.985 4.640 0.000 0.000 0.221 524 D C -0.546 175.706 176.300 -0.080 0.000 1.097 524 D CA -0.096 53.859 54.000 -0.075 0.000 0.865 524 D CB 1.341 42.148 40.800 0.012 0.000 1.034 524 D HN 0.278 nan 8.370 nan 0.000 0.511 525 V N 4.535 124.372 119.914 -0.129 0.000 2.347 525 V HA 0.224 4.344 4.120 0.000 0.000 0.280 525 V C 0.474 176.508 176.094 -0.100 0.000 1.021 525 V CA -1.027 61.181 62.300 -0.152 0.000 0.847 525 V CB 1.524 33.181 31.823 -0.276 0.000 0.990 525 V HN 0.294 nan 8.190 nan 0.000 0.444 526 V N 6.831 126.709 119.914 -0.060 0.000 2.446 526 V HA 0.189 4.310 4.120 0.000 0.000 0.276 526 V C 0.333 176.403 176.094 -0.040 0.000 1.030 526 V CA 0.126 62.411 62.300 -0.026 0.000 1.033 526 V CB 0.980 32.788 31.823 -0.024 0.000 0.993 526 V HN 0.758 nan 8.190 nan 0.000 0.477 527 V N 3.049 122.962 119.914 -0.002 0.000 2.815 527 V HA 1.002 5.123 4.120 0.000 0.000 0.314 527 V C 0.301 176.424 176.094 0.049 0.000 1.064 527 V CA -0.763 61.542 62.300 0.008 0.000 0.952 527 V CB 1.631 33.481 31.823 0.045 0.000 1.020 527 V HN 0.881 nan 8.190 nan 0.000 0.439 528 A N 3.063 125.907 122.820 0.040 0.000 2.280 528 A HA 0.600 4.920 4.320 0.000 0.000 0.268 528 A C 0.355 178.016 177.584 0.128 0.000 1.111 528 A CA -0.619 51.458 52.037 0.067 0.000 0.814 528 A CB 0.178 19.215 19.000 0.062 0.000 1.093 528 A HN 0.898 nan 8.150 nan 0.000 0.498 529 K N 1.258 121.731 120.400 0.120 0.000 2.144 529 K HA 0.502 4.822 4.320 0.000 0.000 0.270 529 K C -0.486 176.207 176.600 0.156 0.000 1.005 529 K CA -0.187 56.186 56.287 0.143 0.000 0.932 529 K CB 0.906 33.465 32.500 0.099 0.000 1.021 529 K HN 0.679 nan 8.250 nan 0.000 0.462 530 E N 1.326 121.648 120.200 0.203 0.000 2.416 530 E HA 0.275 4.625 4.350 0.000 0.000 0.273 530 E C -0.378 176.328 176.600 0.177 0.000 0.935 530 E CA -0.744 55.782 56.400 0.210 0.000 0.784 530 E CB 1.921 31.820 29.700 0.333 0.000 1.301 530 E HN 0.400 nan 8.360 nan 0.000 0.454 531 E N 0.717 121.002 120.200 0.142 0.000 2.280 531 E HA 0.280 4.630 4.350 0.000 0.000 0.261 531 E C 0.847 177.524 176.600 0.129 0.000 1.088 531 E CA -0.442 56.009 56.400 0.084 0.000 0.915 531 E CB 1.199 30.925 29.700 0.044 0.000 1.141 531 E HN 0.257 nan 8.360 nan 0.000 0.433 532 L N 0.397 121.645 121.223 0.042 0.000 2.316 532 L HA 0.173 4.513 4.340 0.000 0.000 0.207 532 L C 1.061 177.956 176.870 0.041 0.000 1.070 532 L CA 0.488 55.352 54.840 0.040 0.000 0.820 532 L CB -0.149 41.884 42.059 -0.044 0.000 0.992 532 L HN 0.470 nan 8.230 nan 0.000 0.466 533 A N 0.362 123.186 122.820 0.006 0.000 2.425 533 A HA 0.527 4.848 4.320 0.000 0.000 0.242 533 A C -0.128 177.466 177.584 0.017 0.000 1.077 533 A CA 0.236 52.271 52.037 -0.004 0.000 0.781 533 A CB -0.031 18.953 19.000 -0.027 0.000 1.020 533 A HN 0.180 nan 8.150 nan 0.000 0.494 534 I N 0.000 120.577 120.570 0.012 0.000 2.984 534 I HA 0.000 4.170 4.170 0.000 0.000 0.288 534 I CA 0.000 61.309 61.300 0.015 0.000 1.566 534 I CB 0.000 38.014 38.000 0.023 0.000 1.214 534 I HN 0.000 nan 8.210 nan 0.000 0.494