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 2ex3_1_C DATA FIRST_RESID 6 DATA SEQUENCE RKMYSCAFET TTKVEDCRVW AYGYMNIEDH SEYKIGNSLD EFMAWVLKVQ DATA SEQUENCE ADLYFHNLKF AGAFIINWLE RNGFKWSADG LPNTYNTIIS RMGQWYMIDI DATA SEQUENCE CLGYKGKRKI HTVIYDSLKK LPFPVKKIAK DFKLTVLKGD IDYHKERPVG DATA SEQUENCE YKITPEEYAY IKNDIQIIAE ALLIQFKQGL DRMTAGSDSL KGFKDIITTK DATA SEQUENCE KFKKVFPTLS LGLDKEVRYA YRGGFTWLND RFKEKEIGEG MVFDVNSLYP DATA SEQUENCE AQMYSRLLPY GEPIVFEGKY VWDEDYPLHI QHIRCEFELK EGYIPTIQIK DATA SEQUENCE RSRFYKGNEY LKSSGGEIAD LWLSNVDLEL MKEHYDLYNV EYISGLKFKA DATA SEQUENCE TTGLFKDFID KWTYIKTTSE GAIKQLAKLM LNSLYGKFAS NPDVTGKVPY DATA SEQUENCE LKENGALGFR LGEEETKDPV YTPMGVFITA WARYTTITAA QACYDRIIYC DATA SEQUENCE DTDSIHLTGT EIPDVIKDIV DPKKLGYWAH ESTFKRAKYL RQKTYIQDIY DATA SEQUENCE MKEVDGKLVE GSPDDYTDIK FSVKCAGMTD KIKKEVTFEN FKVGFSRKMK DATA SEQUENCE PKPVQVPGGV VLVDDTFTIK 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.283 176.300 -0.029 0.000 0.893 6 R CA 0.000 56.081 56.100 -0.031 0.000 0.921 6 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 7 K N 2.737 123.135 120.400 -0.002 0.000 2.090 7 K HA 0.594 4.915 4.320 0.000 0.000 0.249 7 K C 0.136 176.742 176.600 0.010 0.000 0.995 7 K CA -0.553 55.727 56.287 -0.011 0.000 0.914 7 K CB 1.231 33.776 32.500 0.076 0.000 1.057 7 K HN 0.334 nan 8.250 nan 0.000 0.462 8 M N 1.998 121.530 119.600 -0.113 0.000 2.326 8 M HA 0.360 4.840 4.480 0.000 0.000 0.306 8 M C -1.475 174.763 176.300 -0.102 0.000 1.054 8 M CA -0.717 54.606 55.300 0.039 0.000 0.922 8 M CB 1.492 34.105 32.600 0.022 0.000 1.632 8 M HN 0.438 nan 8.290 nan 0.000 0.436 9 Y N 0.034 120.520 120.300 0.309 0.000 2.406 9 Y HA 0.422 4.972 4.550 0.000 0.000 0.340 9 Y C 0.022 176.098 175.900 0.293 0.000 0.975 9 Y CA -0.700 57.585 58.100 0.308 0.000 1.056 9 Y CB 2.358 41.040 38.460 0.370 0.000 1.210 9 Y HN 0.588 nan 8.280 nan 0.000 0.448 10 S N 2.793 118.692 115.700 0.331 0.000 2.452 10 S HA 0.655 5.126 4.470 0.000 0.000 0.284 10 S C -0.806 173.826 174.600 0.053 0.000 1.171 10 S CA -0.265 58.035 58.200 0.166 0.000 1.064 10 S CB -0.352 62.884 63.200 0.060 0.000 0.967 10 S HN 0.705 nan 8.310 nan 0.000 0.484 11 C N 3.547 122.717 119.300 -0.217 0.000 2.779 11 C HA 1.025 5.485 4.460 0.000 0.000 0.314 11 C C 0.099 174.636 174.990 -0.754 0.000 1.231 11 C CA -0.601 58.087 59.018 -0.550 0.000 1.652 11 C CB 0.966 28.118 27.740 -0.981 0.000 2.198 11 C HN 1.043 nan 8.230 nan 0.000 0.483 12 A N 0.951 123.430 122.820 -0.568 0.000 2.589 12 A HA 0.859 5.180 4.320 0.000 0.000 0.296 12 A C -1.448 176.026 177.584 -0.182 0.000 1.062 12 A CA -0.356 51.528 52.037 -0.256 0.000 0.686 12 A CB 0.780 19.705 19.000 -0.125 0.000 1.282 12 A HN 0.729 nan 8.150 nan 0.000 0.404 13 F N 0.724 120.693 119.950 0.031 0.000 2.523 13 F HA 0.612 5.139 4.527 0.000 0.000 0.329 13 F C 0.376 176.004 175.800 -0.288 0.000 1.061 13 F CA -0.745 57.138 58.000 -0.194 0.000 0.967 13 F CB 1.940 40.776 39.000 -0.273 0.000 1.218 13 F HN 0.442 nan 8.300 nan 0.000 0.480 14 E N 1.408 121.414 120.200 -0.322 0.000 2.210 14 E HA 0.359 4.709 4.350 0.000 0.000 0.266 14 E C -0.749 175.407 176.600 -0.740 0.000 0.883 14 E CA -0.370 55.679 56.400 -0.584 0.000 0.761 14 E CB 2.270 31.256 29.700 -1.190 0.000 1.156 14 E HN 0.717 nan 8.360 nan 0.000 0.412 15 T N -1.348 113.093 114.554 -0.188 0.000 2.887 15 T HA 0.622 4.972 4.350 0.000 0.000 0.292 15 T C 0.265 175.212 174.700 0.412 0.000 1.087 15 T CA -0.769 61.326 62.100 -0.009 0.000 1.009 15 T CB 1.422 70.086 68.868 -0.340 0.000 1.203 15 T HN 0.311 nan 8.240 nan 0.000 0.518 16 T N -0.965 113.805 114.554 0.360 0.000 2.874 16 T HA 0.486 4.836 4.350 0.000 0.000 0.281 16 T C 0.708 175.545 174.700 0.228 0.000 0.994 16 T CA -0.571 61.696 62.100 0.278 0.000 1.015 16 T CB 0.739 69.720 68.868 0.188 0.000 1.028 16 T HN 0.721 nan 8.240 nan 0.000 0.523 17 T N -0.472 114.178 114.554 0.161 0.000 3.129 17 T HA 0.263 4.613 4.350 0.000 0.000 0.267 17 T C 0.119 174.874 174.700 0.091 0.000 1.018 17 T CA -0.425 61.754 62.100 0.130 0.000 0.903 17 T CB -0.112 68.823 68.868 0.111 0.000 1.067 17 T HN 0.478 nan 8.240 nan 0.000 0.549 18 K N 1.122 121.572 120.400 0.083 0.000 2.211 18 K HA 0.471 4.791 4.320 0.000 0.000 0.275 18 K C 0.839 177.468 176.600 0.048 0.000 1.024 18 K CA -0.467 55.852 56.287 0.052 0.000 0.887 18 K CB 1.871 34.395 32.500 0.040 0.000 1.084 18 K HN -0.188 nan 8.250 nan 0.000 0.463 19 V N 2.791 122.724 119.914 0.031 0.000 2.324 19 V HA -0.300 3.820 4.120 0.000 0.000 0.250 19 V C 1.425 177.526 176.094 0.011 0.000 1.060 19 V CA 1.944 64.255 62.300 0.018 0.000 1.042 19 V CB -0.479 31.350 31.823 0.011 0.000 0.650 19 V HN 0.749 nan 8.190 nan 0.000 0.450 20 E N -0.118 120.091 120.200 0.015 0.000 2.112 20 E HA -0.055 4.295 4.350 0.000 0.000 0.190 20 E C 0.945 177.558 176.600 0.020 0.000 0.979 20 E CA 0.860 57.267 56.400 0.012 0.000 0.814 20 E CB -0.083 29.623 29.700 0.011 0.000 0.762 20 E HN 0.504 nan 8.360 nan 0.000 0.460 21 D N 0.225 120.645 120.400 0.033 0.000 2.432 21 D HA 0.155 4.795 4.640 0.000 0.000 0.265 21 D C -1.648 174.700 176.300 0.079 0.000 1.160 21 D CA -0.754 53.276 54.000 0.049 0.000 0.911 21 D CB 0.533 41.359 40.800 0.043 0.000 1.052 21 D HN 0.111 nan 8.370 nan 0.000 0.508 22 C N 6.814 126.166 119.300 0.086 0.000 2.316 22 C HA 0.862 5.322 4.460 0.000 0.000 0.324 22 C C -0.667 174.455 174.990 0.221 0.000 1.226 22 C CA -0.453 58.653 59.018 0.145 0.000 1.450 22 C CB -0.609 27.169 27.740 0.063 0.000 2.123 22 C HN 0.753 nan 8.230 nan 0.000 0.454 23 R N 3.882 124.570 120.500 0.313 0.000 2.690 23 R HA 0.591 4.931 4.340 0.000 0.000 0.269 23 R C -1.991 174.374 176.300 0.108 0.000 1.037 23 R CA -0.800 55.463 56.100 0.272 0.000 0.877 23 R CB 0.783 31.187 30.300 0.172 0.000 1.255 23 R HN 0.318 nan 8.270 nan 0.000 0.467 24 V N 3.236 123.082 119.914 -0.114 0.000 2.479 24 V HA 0.043 4.163 4.120 0.000 0.000 0.281 24 V C 0.839 176.892 176.094 -0.068 0.000 1.031 24 V CA 0.076 62.152 62.300 -0.373 0.000 1.038 24 V CB 0.308 31.716 31.823 -0.691 0.000 0.981 24 V HN 0.882 nan 8.190 nan 0.000 0.478 25 W N 3.852 125.102 121.300 -0.083 0.000 3.013 25 W HA 0.654 5.314 4.660 0.000 0.000 0.280 25 W C 0.059 176.604 176.519 0.043 0.000 1.249 25 W CA 0.324 57.674 57.345 0.008 0.000 1.577 25 W CB 0.272 29.733 29.460 0.002 0.000 1.057 25 W HN 0.582 nan 8.180 nan 0.000 0.613 26 A N 1.475 123.995 122.820 -0.501 0.000 2.486 26 A HA 0.650 4.970 4.320 0.000 0.000 0.300 26 A C -1.897 175.531 177.584 -0.260 0.000 1.048 26 A CA -0.651 51.124 52.037 -0.436 0.000 0.696 26 A CB 1.022 19.552 19.000 -0.782 0.000 1.278 26 A HN 0.344 nan 8.150 nan 0.000 0.405 27 Y N -0.290 119.902 120.300 -0.180 0.000 2.570 27 Y HA 0.898 5.448 4.550 0.000 0.000 0.345 27 Y C -0.012 175.771 175.900 -0.194 0.000 1.014 27 Y CA -1.168 56.856 58.100 -0.125 0.000 1.063 27 Y CB 1.495 39.866 38.460 -0.148 0.000 1.272 27 Y HN 1.134 nan 8.280 nan 0.000 0.477 28 G N 1.406 110.208 108.800 0.002 0.000 2.731 28 G HA2 0.536 4.496 3.960 0.000 0.000 0.298 28 G HA3 0.536 4.496 3.960 0.000 0.000 0.298 28 G C -2.464 172.455 174.900 0.031 0.000 1.424 28 G CA -0.942 44.096 45.100 -0.103 0.000 1.029 28 G HN 1.072 nan 8.290 nan 0.000 0.518 29 Y N -0.403 119.896 120.300 -0.002 0.000 2.504 29 Y HA 0.850 5.400 4.550 0.000 0.000 0.344 29 Y C -0.848 175.130 175.900 0.130 0.000 1.023 29 Y CA -2.012 56.097 58.100 0.016 0.000 1.020 29 Y CB 2.183 40.561 38.460 -0.136 0.000 1.282 29 Y HN 0.625 nan 8.280 nan 0.000 0.454 30 M N 4.312 124.173 119.600 0.434 0.000 2.271 30 M HA 0.361 4.841 4.480 0.000 0.000 0.285 30 M C -1.470 175.069 176.300 0.398 0.000 1.059 30 M CA -0.717 54.811 55.300 0.379 0.000 0.940 30 M CB 1.665 34.346 32.600 0.135 0.000 1.636 30 M HN 0.935 nan 8.290 nan 0.000 0.460 31 N N 4.508 123.391 118.700 0.304 0.000 2.434 31 N HA 0.050 4.790 4.740 0.000 0.000 0.268 31 N C 0.696 176.248 175.510 0.069 0.000 1.256 31 N CA 0.459 53.434 53.050 -0.125 0.000 0.914 31 N CB 0.404 38.835 38.487 -0.094 0.000 1.088 31 N HN 0.798 nan 8.380 nan 0.000 0.478 32 I N 2.802 123.378 120.570 0.010 0.000 2.454 32 I HA -0.219 3.951 4.170 0.000 0.000 0.254 32 I C 1.531 177.718 176.117 0.117 0.000 1.156 32 I CA 1.144 62.538 61.300 0.157 0.000 1.433 32 I CB 0.013 38.087 38.000 0.123 0.000 1.082 32 I HN 0.598 nan 8.210 nan 0.000 0.432 33 E N -0.368 119.814 120.200 -0.031 0.000 2.447 33 E HA -0.051 4.299 4.350 0.000 0.000 0.195 33 E C -0.015 176.496 176.600 -0.148 0.000 1.028 33 E CA 0.208 56.551 56.400 -0.095 0.000 0.876 33 E CB 0.340 29.986 29.700 -0.090 0.000 0.885 33 E HN 0.208 nan 8.360 nan 0.000 0.500 34 D N -0.532 119.814 120.400 -0.091 0.000 2.328 34 D HA 0.088 4.728 4.640 0.000 0.000 0.243 34 D C -0.240 176.108 176.300 0.080 0.000 1.324 34 D CA -0.341 53.625 54.000 -0.057 0.000 0.966 34 D CB 0.140 40.940 40.800 -0.001 0.000 1.324 34 D HN 0.033 nan 8.370 nan 0.000 0.549 35 H N 0.741 119.830 119.070 0.031 0.000 2.567 35 H HA -0.008 4.548 4.556 0.000 0.000 0.276 35 H C 1.782 177.147 175.328 0.062 0.000 1.016 35 H CA 0.821 56.887 56.048 0.029 0.000 1.186 35 H CB 0.542 30.296 29.762 -0.012 0.000 1.351 35 H HN 0.325 nan 8.280 nan 0.000 0.605 36 S N 0.091 115.905 115.700 0.190 0.000 2.496 36 S HA -0.077 4.393 4.470 0.000 0.000 0.224 36 S C 0.926 175.692 174.600 0.277 0.000 0.996 36 S CA -0.013 58.310 58.200 0.205 0.000 0.927 36 S CB 0.295 63.574 63.200 0.132 0.000 0.774 36 S HN 0.348 nan 8.310 nan 0.000 0.524 37 E N 1.072 121.424 120.200 0.253 0.000 1.986 37 E HA 0.342 4.692 4.350 0.000 0.000 0.264 37 E C -1.237 175.566 176.600 0.338 0.000 1.023 37 E CA -0.650 55.905 56.400 0.257 0.000 0.834 37 E CB 0.352 30.201 29.700 0.248 0.000 1.111 37 E HN 0.695 nan 8.360 nan 0.000 0.417 38 Y N 1.526 121.852 120.300 0.043 0.000 2.644 38 Y HA 0.700 5.250 4.550 0.000 0.000 0.338 38 Y C -1.538 174.159 175.900 -0.338 0.000 1.119 38 Y CA -1.380 56.654 58.100 -0.111 0.000 1.060 38 Y CB 1.413 39.813 38.460 -0.100 0.000 1.294 38 Y HN 0.109 nan 8.280 nan 0.000 0.472 39 K N 1.998 121.906 120.400 -0.821 0.000 2.543 39 K HA 0.629 4.949 4.320 0.000 0.000 0.255 39 K C -2.515 173.677 176.600 -0.679 0.000 0.934 39 K CA -0.369 55.368 56.287 -0.916 0.000 0.810 39 K CB 1.775 33.605 32.500 -1.117 0.000 1.315 39 K HN 0.854 nan 8.250 nan 0.000 0.433 40 I N 3.514 123.751 120.570 -0.556 0.000 2.410 40 I HA 0.601 4.771 4.170 0.000 0.000 0.286 40 I C 0.114 175.863 176.117 -0.614 0.000 1.009 40 I CA -0.574 60.359 61.300 -0.612 0.000 1.111 40 I CB 2.089 39.653 38.000 -0.727 0.000 1.262 40 I HN 0.785 nan 8.210 nan 0.000 0.443 41 G N 3.274 111.364 108.800 -1.185 0.000 2.818 41 G HA2 0.311 4.271 3.960 0.000 0.000 0.286 41 G HA3 0.311 4.271 3.960 0.000 0.000 0.286 41 G C -0.215 174.339 174.900 -0.577 0.000 1.364 41 G CA -0.500 44.086 45.100 -0.858 0.000 0.938 41 G HN 0.603 nan 8.290 nan 0.000 0.490 42 N N -1.621 117.019 118.700 -0.099 0.000 2.200 42 N HA 0.121 4.862 4.740 0.000 0.000 0.224 42 N C -0.097 175.527 175.510 0.191 0.000 1.179 42 N CA -0.037 53.062 53.050 0.083 0.000 0.877 42 N CB 1.135 39.718 38.487 0.159 0.000 1.072 42 N HN 0.389 nan 8.380 nan 0.000 0.519 43 S N 0.416 116.290 115.700 0.291 0.000 2.561 43 S HA 0.362 4.832 4.470 0.000 0.000 0.303 43 S C 0.575 175.325 174.600 0.250 0.000 1.110 43 S CA -0.782 57.570 58.200 0.253 0.000 1.034 43 S CB 1.030 64.362 63.200 0.221 0.000 1.010 43 S HN 0.102 nan 8.310 nan 0.000 0.482 44 L N 4.657 125.934 121.223 0.091 0.000 2.083 44 L HA 0.095 4.435 4.340 0.000 0.000 0.209 44 L C 1.493 178.296 176.870 -0.112 0.000 1.083 44 L CA 2.173 56.974 54.840 -0.065 0.000 0.752 44 L CB -0.754 41.215 42.059 -0.149 0.000 0.899 44 L HN 0.764 nan 8.230 nan 0.000 0.433 45 D N -0.387 120.031 120.400 0.030 0.000 2.104 45 D HA -0.235 4.405 4.640 0.000 0.000 0.194 45 D C 2.082 178.386 176.300 0.006 0.000 0.994 45 D CA 1.543 55.590 54.000 0.077 0.000 0.830 45 D CB -0.089 40.861 40.800 0.250 0.000 0.959 45 D HN 0.509 nan 8.370 nan 0.000 0.452 46 E N -0.746 119.505 120.200 0.084 0.000 2.070 46 E HA -0.233 4.117 4.350 0.000 0.000 0.197 46 E C 1.939 178.520 176.600 -0.032 0.000 1.004 46 E CA 0.844 57.306 56.400 0.104 0.000 0.805 46 E CB -0.190 29.666 29.700 0.260 0.000 0.744 46 E HN 0.285 nan 8.360 nan 0.000 0.451 47 F N 0.653 120.348 119.950 -0.425 0.000 2.084 47 F HA -0.196 4.331 4.527 0.000 0.000 0.296 47 F C 2.231 177.855 175.800 -0.292 0.000 1.111 47 F CA 1.332 58.950 58.000 -0.636 0.000 1.224 47 F CB -0.180 38.277 39.000 -0.904 0.000 0.991 47 F HN 0.041 nan 8.300 nan 0.000 0.471 48 M N 0.501 119.814 119.600 -0.479 0.000 2.213 48 M HA -0.127 4.353 4.480 0.000 0.000 0.263 48 M C 2.468 178.421 176.300 -0.578 0.000 1.062 48 M CA 1.499 56.312 55.300 -0.813 0.000 1.105 48 M CB -2.019 29.498 32.600 -1.804 0.000 1.385 48 M HN 0.348 nan 8.290 nan 0.000 0.417 49 A N -1.095 121.536 122.820 -0.315 0.000 1.902 49 A HA -0.218 4.102 4.320 0.000 0.000 0.217 49 A C 2.050 179.549 177.584 -0.140 0.000 1.181 49 A CA 1.495 53.465 52.037 -0.112 0.000 0.623 49 A CB -1.267 17.741 19.000 0.013 0.000 0.818 49 A HN 0.679 nan 8.150 nan 0.000 0.443 50 W N 0.821 121.899 121.300 -0.371 0.000 2.358 50 W HA -0.173 4.487 4.660 0.000 0.000 0.303 50 W C 1.859 178.053 176.519 -0.541 0.000 1.208 50 W CA 2.146 59.236 57.345 -0.426 0.000 1.274 50 W CB -0.419 28.748 29.460 -0.488 0.000 1.138 50 W HN 0.097 nan 8.180 nan 0.000 0.515 51 V N 1.535 121.002 119.914 -0.746 0.000 2.287 51 V HA -0.350 3.770 4.120 0.000 0.000 0.248 51 V C 2.361 178.067 176.094 -0.646 0.000 1.053 51 V CA 2.192 63.959 62.300 -0.887 0.000 1.027 51 V CB -1.114 30.282 31.823 -0.711 0.000 0.646 51 V HN 0.257 nan 8.190 nan 0.000 0.447 52 L N -0.888 120.082 121.223 -0.422 0.000 2.362 52 L HA -0.125 4.215 4.340 0.000 0.000 0.219 52 L C 2.432 179.150 176.870 -0.255 0.000 1.134 52 L CA 1.319 56.013 54.840 -0.242 0.000 0.807 52 L CB -0.473 41.553 42.059 -0.054 0.000 0.927 52 L HN 0.331 nan 8.230 nan 0.000 0.447 53 K N -0.435 119.748 120.400 -0.362 0.000 2.168 53 K HA -0.008 4.312 4.320 0.000 0.000 0.201 53 K C 2.027 178.386 176.600 -0.403 0.000 1.049 53 K CA 0.948 57.049 56.287 -0.309 0.000 0.974 53 K CB 0.078 32.441 32.500 -0.228 0.000 0.792 53 K HN 0.154 nan 8.250 nan 0.000 0.463 54 V N 0.500 119.993 119.914 -0.703 0.000 2.469 54 V HA -0.223 3.898 4.120 0.000 0.000 0.251 54 V C 0.535 176.385 176.094 -0.407 0.000 1.064 54 V CA 1.148 63.050 62.300 -0.665 0.000 1.066 54 V CB -1.184 29.932 31.823 -1.179 0.000 0.667 54 V HN 0.433 nan 8.190 nan 0.000 0.461 55 Q N -0.329 119.230 119.800 -0.403 0.000 2.439 55 Q HA -0.192 4.148 4.340 0.000 0.000 0.325 55 Q C 0.150 175.978 176.000 -0.286 0.000 1.372 55 Q CA 0.435 56.046 55.803 -0.319 0.000 0.909 55 Q CB -1.810 26.788 28.738 -0.233 0.000 1.167 55 Q HN 1.028 nan 8.270 nan 0.000 0.418 56 A N 0.141 122.784 122.820 -0.295 0.000 2.437 56 A HA 0.647 4.967 4.320 0.000 0.000 0.292 56 A C -0.906 176.604 177.584 -0.124 0.000 1.173 56 A CA -0.833 51.119 52.037 -0.141 0.000 0.785 56 A CB 1.201 20.215 19.000 0.024 0.000 1.351 56 A HN 0.176 nan 8.150 nan 0.000 0.431 57 D N 1.552 121.962 120.400 0.017 0.000 2.313 57 D HA 0.468 5.108 4.640 0.000 0.000 0.239 57 D C -0.562 175.807 176.300 0.116 0.000 1.142 57 D CA 0.395 54.425 54.000 0.050 0.000 0.847 57 D CB 0.999 41.941 40.800 0.235 0.000 1.082 57 D HN 0.370 nan 8.370 nan 0.000 0.480 58 L N 2.091 123.296 121.223 -0.029 0.000 2.331 58 L HA 0.455 4.795 4.340 0.000 0.000 0.275 58 L C -0.672 176.176 176.870 -0.036 0.000 1.022 58 L CA -1.003 53.895 54.840 0.097 0.000 0.812 58 L CB 0.899 43.011 42.059 0.090 0.000 1.257 58 L HN 0.252 nan 8.230 nan 0.000 0.435 59 Y N 1.162 121.581 120.300 0.198 0.000 2.350 59 Y HA 0.502 5.052 4.550 0.000 0.000 0.338 59 Y C -0.584 175.328 175.900 0.020 0.000 0.961 59 Y CA -0.311 57.918 58.100 0.215 0.000 1.100 59 Y CB 1.947 40.547 38.460 0.233 0.000 1.179 59 Y HN 0.275 nan 8.280 nan 0.000 0.454 60 F N 1.260 121.356 119.950 0.243 0.000 2.508 60 F HA 0.315 4.842 4.527 0.000 0.000 0.325 60 F C -0.122 175.780 175.800 0.170 0.000 1.090 60 F CA -0.947 57.128 58.000 0.124 0.000 0.945 60 F CB 1.224 40.227 39.000 0.006 0.000 1.156 60 F HN 0.473 nan 8.300 nan 0.000 0.463 61 H N 3.353 122.543 119.070 0.200 0.000 2.911 61 H HA 0.223 4.779 4.556 0.000 0.000 0.273 61 H C -0.267 175.119 175.328 0.096 0.000 1.157 61 H CA -0.153 55.965 56.048 0.116 0.000 1.402 61 H CB -0.034 29.752 29.762 0.041 0.000 1.463 61 H HN 0.575 nan 8.280 nan 0.000 0.475 62 N N 3.750 122.366 118.700 -0.140 0.000 2.606 62 N HA -0.188 4.552 4.740 0.000 0.000 0.274 62 N C 0.007 175.498 175.510 -0.033 0.000 1.242 62 N CA 0.305 53.289 53.050 -0.110 0.000 0.648 62 N CB -1.044 37.368 38.487 -0.124 0.000 0.904 62 N HN 0.519 nan 8.380 nan 0.000 0.550 63 L N 3.023 124.221 121.223 -0.042 0.000 2.093 63 L HA 0.083 4.423 4.340 0.000 0.000 0.208 63 L C 2.275 178.879 176.870 -0.442 0.000 1.085 63 L CA 2.308 57.080 54.840 -0.115 0.000 0.755 63 L CB -0.595 41.504 42.059 0.067 0.000 0.904 63 L HN 0.619 nan 8.230 nan 0.000 0.435 64 K N -1.410 118.681 120.400 -0.514 0.000 2.127 64 K HA -0.313 4.007 4.320 0.000 0.000 0.212 64 K C 2.043 178.180 176.600 -0.771 0.000 1.050 64 K CA 2.411 58.106 56.287 -0.987 0.000 0.929 64 K CB -0.387 31.886 32.500 -0.379 0.000 0.715 64 K HN 0.378 nan 8.250 nan 0.000 0.457 65 F N 0.029 119.699 119.950 -0.467 0.000 2.138 65 F HA 0.091 4.618 4.527 0.000 0.000 0.283 65 F C 2.146 177.863 175.800 -0.137 0.000 1.100 65 F CA 1.263 59.121 58.000 -0.238 0.000 1.189 65 F CB -0.700 38.236 39.000 -0.108 0.000 1.060 65 F HN 0.038 nan 8.300 nan 0.000 0.492 66 A N 0.378 123.187 122.820 -0.019 0.000 1.978 66 A HA -0.111 4.210 4.320 0.000 0.000 0.220 66 A C 2.371 179.822 177.584 -0.221 0.000 1.170 66 A CA 1.798 53.775 52.037 -0.099 0.000 0.636 66 A CB -1.903 16.794 19.000 -0.506 0.000 0.810 66 A HN 0.578 nan 8.150 nan 0.000 0.448 67 G N -0.668 107.854 108.800 -0.464 0.000 2.432 67 G HA2 0.021 3.982 3.960 0.000 0.000 0.219 67 G HA3 0.021 3.982 3.960 0.000 0.000 0.219 67 G C 1.680 176.446 174.900 -0.223 0.000 1.135 67 G CA 1.279 46.153 45.100 -0.378 0.000 0.767 67 G HN 0.810 nan 8.290 nan 0.000 0.550 68 A N 0.413 122.982 122.820 -0.417 0.000 1.933 68 A HA 0.104 4.424 4.320 0.000 0.000 0.218 68 A C 2.108 179.551 177.584 -0.234 0.000 1.175 68 A CA 1.231 53.133 52.037 -0.226 0.000 0.628 68 A CB -0.505 18.271 19.000 -0.373 0.000 0.814 68 A HN 0.315 nan 8.150 nan 0.000 0.444 69 F N -0.103 119.724 119.950 -0.204 0.000 2.234 69 F HA -0.037 4.490 4.527 0.000 0.000 0.299 69 F C 2.071 177.852 175.800 -0.033 0.000 1.087 69 F CA 1.127 59.037 58.000 -0.151 0.000 1.340 69 F CB -0.253 38.596 39.000 -0.253 0.000 1.031 69 F HN 0.145 nan 8.300 nan 0.000 0.500 70 I N -0.474 120.199 120.570 0.172 0.000 2.193 70 I HA -0.247 3.923 4.170 0.000 0.000 0.240 70 I C 2.224 178.397 176.117 0.094 0.000 1.084 70 I CA 0.715 62.107 61.300 0.154 0.000 1.365 70 I CB -0.444 37.619 38.000 0.105 0.000 1.064 70 I HN -0.010 nan 8.210 nan 0.000 0.410 71 I N 1.007 121.597 120.570 0.034 0.000 2.264 71 I HA -0.303 3.867 4.170 0.000 0.000 0.248 71 I C 2.307 178.412 176.117 -0.019 0.000 1.111 71 I CA 1.549 62.808 61.300 -0.068 0.000 1.382 71 I CB -1.630 36.413 38.000 0.071 0.000 1.060 71 I HN 0.396 nan 8.210 nan 0.000 0.418 72 N N -0.148 118.555 118.700 0.005 0.000 2.120 72 N HA -0.238 4.502 4.740 0.000 0.000 0.188 72 N C 1.856 177.401 175.510 0.057 0.000 1.024 72 N CA 1.399 54.440 53.050 -0.015 0.000 0.852 72 N CB -0.189 38.247 38.487 -0.085 0.000 1.003 72 N HN 0.501 nan 8.380 nan 0.000 0.424 73 W N 1.672 122.945 121.300 -0.046 0.000 2.409 73 W HA 0.051 4.711 4.660 0.000 0.000 0.299 73 W C 2.108 178.621 176.519 -0.011 0.000 1.203 73 W CA 0.625 57.961 57.345 -0.015 0.000 1.298 73 W CB -0.372 29.088 29.460 0.001 0.000 1.127 73 W HN -0.037 nan 8.180 nan 0.000 0.528 74 L N 0.444 121.787 121.223 0.200 0.000 2.017 74 L HA -0.235 4.105 4.340 0.000 0.000 0.208 74 L C 2.534 179.445 176.870 0.068 0.000 1.073 74 L CA 1.514 56.383 54.840 0.048 0.000 0.745 74 L CB -0.876 41.040 42.059 -0.239 0.000 0.894 74 L HN -0.050 nan 8.230 nan 0.000 0.432 75 E N 0.008 120.238 120.200 0.050 0.000 2.268 75 E HA -0.178 4.173 4.350 0.000 0.000 0.195 75 E C 2.219 178.815 176.600 -0.005 0.000 0.995 75 E CA 0.867 57.325 56.400 0.097 0.000 0.836 75 E CB 0.006 29.761 29.700 0.092 0.000 0.763 75 E HN 0.468 nan 8.360 nan 0.000 0.491 76 R N 0.247 120.674 120.500 -0.121 0.000 2.246 76 R HA 0.111 4.451 4.340 0.000 0.000 0.199 76 R C 0.990 177.123 176.300 -0.279 0.000 0.984 76 R CA 0.259 56.245 56.100 -0.191 0.000 1.015 76 R CB 0.292 30.458 30.300 -0.224 0.000 0.930 76 R HN 0.021 nan 8.270 nan 0.000 0.475 77 N N 0.197 118.669 118.700 -0.379 0.000 2.458 77 N HA 0.090 4.830 4.740 0.000 0.000 0.274 77 N C -0.240 175.212 175.510 -0.098 0.000 1.242 77 N CA 0.373 53.193 53.050 -0.384 0.000 0.904 77 N CB 1.710 39.620 38.487 -0.961 0.000 1.206 77 N HN 0.263 nan 8.380 nan 0.000 0.510 78 G N 0.988 109.750 108.800 -0.064 0.000 2.225 78 G HA2 -0.274 3.686 3.960 0.000 0.000 0.264 78 G HA3 -0.274 3.686 3.960 0.000 0.000 0.264 78 G C -0.448 174.340 174.900 -0.187 0.000 1.060 78 G CA -0.138 44.898 45.100 -0.106 0.000 0.833 78 G HN 0.296 nan 8.290 nan 0.000 0.498 79 F N 0.191 120.166 119.950 0.042 0.000 2.469 79 F HA 0.638 5.165 4.527 0.000 0.000 0.332 79 F C 0.699 176.642 175.800 0.239 0.000 1.103 79 F CA -0.643 57.454 58.000 0.162 0.000 0.979 79 F CB 1.778 40.923 39.000 0.242 0.000 1.137 79 F HN -0.048 nan 8.300 nan 0.000 0.463 80 K N 1.589 122.182 120.400 0.321 0.000 2.221 80 K HA 0.264 4.584 4.320 0.000 0.000 0.243 80 K C -1.465 175.111 176.600 -0.040 0.000 0.968 80 K CA -0.959 55.446 56.287 0.196 0.000 0.846 80 K CB 2.094 34.647 32.500 0.087 0.000 1.141 80 K HN 0.651 nan 8.250 nan 0.000 0.434 81 W N 1.548 122.635 121.300 -0.355 0.000 2.287 81 W HA 0.232 4.892 4.660 0.000 0.000 0.313 81 W C -0.247 176.077 176.519 -0.326 0.000 1.267 81 W CA 0.584 57.522 57.345 -0.679 0.000 1.201 81 W CB 0.936 30.121 29.460 -0.460 0.000 1.196 81 W HN 0.417 nan 8.180 nan 0.000 0.536 82 S N 4.107 119.238 115.700 -0.949 0.000 2.566 82 S HA 0.542 5.012 4.470 0.000 0.000 0.273 82 S C 0.237 174.209 174.600 -1.046 0.000 1.157 82 S CA -0.087 57.674 58.200 -0.732 0.000 0.938 82 S CB 1.246 64.262 63.200 -0.307 0.000 1.087 82 S HN 0.841 nan 8.310 nan 0.000 0.474 83 A N 2.774 125.096 122.820 -0.829 0.000 2.016 83 A HA 0.117 4.437 4.320 0.000 0.000 0.217 83 A C 1.134 178.554 177.584 -0.273 0.000 1.162 83 A CA 1.187 52.908 52.037 -0.527 0.000 0.662 83 A CB -0.314 18.572 19.000 -0.189 0.000 0.812 83 A HN 0.805 nan 8.150 nan 0.000 0.450 84 D N -0.451 119.828 120.400 -0.202 0.000 2.340 84 D HA 0.235 4.875 4.640 0.000 0.000 0.220 84 D C 1.109 177.361 176.300 -0.081 0.000 1.039 84 D CA 0.916 54.850 54.000 -0.110 0.000 0.866 84 D CB -0.188 40.568 40.800 -0.072 0.000 0.913 84 D HN 0.521 nan 8.370 nan 0.000 0.523 85 G N 1.513 110.241 108.800 -0.120 0.000 2.333 85 G HA2 -0.288 3.672 3.960 0.000 0.000 0.296 85 G HA3 -0.288 3.672 3.960 0.000 0.000 0.296 85 G C 0.097 175.033 174.900 0.059 0.000 1.059 85 G CA -0.095 44.972 45.100 -0.056 0.000 1.050 85 G HN 0.294 nan 8.290 nan 0.000 0.508 86 L N 0.066 121.298 121.223 0.016 0.000 2.439 86 L HA 0.434 4.775 4.340 0.000 0.000 0.261 86 L C -1.518 175.392 176.870 0.067 0.000 1.153 86 L CA -2.292 52.587 54.840 0.066 0.000 0.808 86 L CB 0.643 42.705 42.059 0.004 0.000 1.126 86 L HN -0.018 nan 8.230 nan 0.000 0.460 87 P HA 0.015 nan 4.420 nan 0.000 0.266 87 P C -0.407 176.878 177.300 -0.025 0.000 1.195 87 P CA 0.154 63.276 63.100 0.037 0.000 0.768 87 P CB 0.271 31.999 31.700 0.047 0.000 0.838 88 N N -0.953 117.714 118.700 -0.056 0.000 2.747 88 N HA -0.130 4.610 4.740 0.000 0.000 0.249 88 N C -0.328 175.136 175.510 -0.078 0.000 1.107 88 N CA 1.596 54.468 53.050 -0.296 0.000 0.707 88 N CB -1.522 36.703 38.487 -0.436 0.000 1.054 88 N HN 0.660 nan 8.380 nan 0.000 0.555 89 T N -2.622 112.043 114.554 0.184 0.000 2.906 89 T HA 0.720 5.070 4.350 0.000 0.000 0.295 89 T C -0.358 174.502 174.700 0.267 0.000 1.075 89 T CA -0.864 61.352 62.100 0.195 0.000 1.005 89 T CB 2.333 71.175 68.868 -0.043 0.000 1.136 89 T HN 0.215 nan 8.240 nan 0.000 0.498 90 Y N 0.473 120.812 120.300 0.066 0.000 2.562 90 Y HA 0.866 5.417 4.550 0.000 0.000 0.343 90 Y C -0.589 175.119 175.900 -0.321 0.000 1.025 90 Y CA -1.263 56.797 58.100 -0.067 0.000 1.082 90 Y CB 1.419 39.869 38.460 -0.017 0.000 1.264 90 Y HN 0.763 nan 8.280 nan 0.000 0.478 91 N N 0.056 118.630 118.700 -0.211 0.000 2.312 91 N HA 0.697 5.437 4.740 0.000 0.000 0.296 91 N C -1.593 173.907 175.510 -0.018 0.000 1.193 91 N CA -0.325 52.471 53.050 -0.423 0.000 0.773 91 N CB 2.330 40.611 38.487 -0.344 0.000 1.435 91 N HN 0.976 nan 8.380 nan 0.000 0.484 92 T N -0.639 113.980 114.554 0.109 0.000 2.903 92 T HA 0.567 4.917 4.350 0.000 0.000 0.299 92 T C -0.764 174.045 174.700 0.183 0.000 1.093 92 T CA -0.781 61.451 62.100 0.220 0.000 1.002 92 T CB 0.898 69.944 68.868 0.295 0.000 1.127 92 T HN 0.252 nan 8.240 nan 0.000 0.488 93 I N 2.837 123.496 120.570 0.148 0.000 2.371 93 I HA 0.429 4.599 4.170 0.000 0.000 0.282 93 I C -0.649 175.547 176.117 0.131 0.000 1.031 93 I CA -0.797 60.593 61.300 0.149 0.000 1.180 93 I CB 0.534 38.637 38.000 0.171 0.000 1.336 93 I HN 0.697 nan 8.210 nan 0.000 0.467 94 I N 5.299 125.873 120.570 0.006 0.000 2.439 94 I HA 0.196 4.366 4.170 0.000 0.000 0.285 94 I C 0.717 176.814 176.117 -0.033 0.000 1.021 94 I CA -0.384 60.828 61.300 -0.146 0.000 1.091 94 I CB 2.046 39.725 38.000 -0.536 0.000 1.242 94 I HN 0.546 nan 8.210 nan 0.000 0.439 95 S N 5.436 121.186 115.700 0.083 0.000 2.608 95 S HA 0.310 4.780 4.470 0.000 0.000 0.261 95 S C 1.228 175.831 174.600 0.005 0.000 1.314 95 S CA -0.461 57.790 58.200 0.085 0.000 0.992 95 S CB 1.101 64.428 63.200 0.210 0.000 0.935 95 S HN 0.650 nan 8.310 nan 0.000 0.564 96 R N -0.028 120.474 120.500 0.004 0.000 2.154 96 R HA -0.104 4.237 4.340 0.000 0.000 0.248 96 R C 1.921 178.214 176.300 -0.012 0.000 1.155 96 R CA 2.044 58.137 56.100 -0.012 0.000 0.979 96 R CB -0.514 29.781 30.300 -0.008 0.000 0.869 96 R HN 0.686 nan 8.270 nan 0.000 0.452 97 M N -0.776 118.830 119.600 0.011 0.000 2.618 97 M HA 0.087 4.567 4.480 0.000 0.000 0.240 97 M C 0.771 177.071 176.300 -0.000 0.000 1.123 97 M CA 0.655 55.963 55.300 0.013 0.000 1.060 97 M CB 0.803 33.424 32.600 0.035 0.000 1.535 97 M HN 0.456 nan 8.290 nan 0.000 0.507 98 G N 0.866 109.648 108.800 -0.030 0.000 2.147 98 G HA2 -0.192 3.768 3.960 0.000 0.000 0.244 98 G HA3 -0.192 3.768 3.960 0.000 0.000 0.244 98 G C -0.219 174.725 174.900 0.073 0.000 1.005 98 G CA -0.223 44.845 45.100 -0.053 0.000 0.713 98 G HN 0.471 nan 8.290 nan 0.000 0.515 99 Q N -0.574 119.259 119.800 0.054 0.000 2.307 99 Q HA 0.359 4.699 4.340 0.000 0.000 0.259 99 Q C -0.169 175.828 176.000 -0.005 0.000 0.998 99 Q CA -0.178 55.626 55.803 0.002 0.000 0.923 99 Q CB 0.730 29.403 28.738 -0.108 0.000 1.196 99 Q HN 0.413 nan 8.270 nan 0.000 0.416 100 W N 2.355 123.511 121.300 -0.239 0.000 2.287 100 W HA 0.174 4.834 4.660 0.000 0.000 0.313 100 W C 0.448 176.819 176.519 -0.246 0.000 1.267 100 W CA -0.258 57.016 57.345 -0.118 0.000 1.201 100 W CB 0.171 29.602 29.460 -0.049 0.000 1.196 100 W HN 0.664 nan 8.180 nan 0.000 0.536 101 Y N 0.878 121.329 120.300 0.252 0.000 2.638 101 Y HA 0.347 4.897 4.550 0.000 0.000 0.275 101 Y C 0.750 176.821 175.900 0.285 0.000 1.122 101 Y CA -0.125 58.115 58.100 0.234 0.000 1.266 101 Y CB 0.536 39.095 38.460 0.165 0.000 1.317 101 Y HN 0.221 nan 8.280 nan 0.000 0.501 102 M N 0.587 120.411 119.600 0.373 0.000 2.333 102 M HA 0.407 4.887 4.480 0.000 0.000 0.286 102 M C -2.483 173.908 176.300 0.151 0.000 1.113 102 M CA -0.289 55.146 55.300 0.224 0.000 0.959 102 M CB 1.842 34.584 32.600 0.237 0.000 1.776 102 M HN -0.031 nan 8.290 nan 0.000 0.492 103 I N 3.353 123.965 120.570 0.070 0.000 2.389 103 I HA 0.327 4.497 4.170 0.000 0.000 0.288 103 I C -0.926 175.182 176.117 -0.016 0.000 0.999 103 I CA -0.478 60.874 61.300 0.088 0.000 1.129 103 I CB 1.758 39.834 38.000 0.126 0.000 1.288 103 I HN 0.542 nan 8.210 nan 0.000 0.444 104 D N 7.939 128.353 120.400 0.024 0.000 2.462 104 D HA 0.377 5.018 4.640 0.000 0.000 0.249 104 D C -0.402 175.919 176.300 0.034 0.000 1.117 104 D CA -0.344 53.656 54.000 -0.001 0.000 0.900 104 D CB 0.624 41.412 40.800 -0.020 0.000 1.039 104 D HN 0.296 nan 8.370 nan 0.000 0.516 105 I N 2.907 123.481 120.570 0.008 0.000 2.363 105 I HA 0.114 4.284 4.170 0.000 0.000 0.292 105 I C 0.479 176.634 176.117 0.062 0.000 1.075 105 I CA -0.491 60.812 61.300 0.005 0.000 1.333 105 I CB 0.776 38.680 38.000 -0.160 0.000 1.415 105 I HN 0.306 nan 8.210 nan 0.000 0.502 106 C N 7.465 126.842 119.300 0.127 0.000 2.295 106 C HA 0.482 4.942 4.460 0.000 0.000 0.331 106 C C 1.178 176.256 174.990 0.148 0.000 1.280 106 C CA -0.430 58.633 59.018 0.075 0.000 1.746 106 C CB 0.022 27.751 27.740 -0.019 0.000 2.328 106 C HN 0.909 nan 8.230 nan 0.000 0.521 107 L N 4.775 126.030 121.223 0.055 0.000 2.362 107 L HA 0.494 4.835 4.340 0.000 0.000 0.204 107 L C 1.478 178.337 176.870 -0.019 0.000 1.060 107 L CA 1.198 56.077 54.840 0.065 0.000 0.827 107 L CB -0.213 41.873 42.059 0.045 0.000 1.027 107 L HN 0.965 nan 8.230 nan 0.000 0.474 108 G N -2.306 106.419 108.800 -0.125 0.000 2.336 108 G HA2 0.229 4.189 3.960 0.000 0.000 0.286 108 G HA3 0.229 4.189 3.960 0.000 0.000 0.286 108 G C -2.151 172.556 174.900 -0.322 0.000 1.269 108 G CA -0.635 44.400 45.100 -0.107 0.000 0.873 108 G HN -0.233 nan 8.290 nan 0.000 0.494 109 Y N 0.418 120.722 120.300 0.006 0.000 2.373 109 Y HA 0.618 5.168 4.550 0.000 0.000 0.336 109 Y C 0.184 176.087 175.900 0.005 0.000 0.979 109 Y CA -0.704 57.399 58.100 0.006 0.000 1.080 109 Y CB 2.579 41.036 38.460 -0.005 0.000 1.190 109 Y HN 0.266 nan 8.280 nan 0.000 0.446 110 K N 2.784 123.261 120.400 0.129 0.000 2.316 110 K HA 0.531 4.851 4.320 0.000 0.000 0.267 110 K C 0.559 177.215 176.600 0.095 0.000 1.025 110 K CA 0.152 56.490 56.287 0.086 0.000 0.896 110 K CB 1.275 33.801 32.500 0.044 0.000 1.124 110 K HN 0.933 nan 8.250 nan 0.000 0.451 111 G N 2.995 111.842 108.800 0.079 0.000 2.561 111 G HA2 -0.394 3.566 3.960 0.000 0.000 0.289 111 G HA3 -0.394 3.566 3.960 0.000 0.000 0.289 111 G C 0.626 175.573 174.900 0.078 0.000 1.169 111 G CA 0.515 45.651 45.100 0.061 0.000 0.980 111 G HN 0.606 nan 8.290 nan 0.000 0.550 112 K N 0.471 120.916 120.400 0.075 0.000 2.361 112 K HA 0.228 4.548 4.320 0.000 0.000 0.194 112 K C 1.252 177.965 176.600 0.188 0.000 1.032 112 K CA 0.142 56.478 56.287 0.082 0.000 1.048 112 K CB 0.185 32.705 32.500 0.033 0.000 0.842 112 K HN 0.387 nan 8.250 nan 0.000 0.526 113 R N 2.505 123.101 120.500 0.161 0.000 2.404 113 R HA 0.014 4.354 4.340 0.000 0.000 0.315 113 R C -0.822 175.566 176.300 0.147 0.000 1.032 113 R CA 0.239 56.423 56.100 0.140 0.000 0.992 113 R CB 0.185 30.533 30.300 0.080 0.000 0.959 113 R HN -0.100 nan 8.270 nan 0.000 0.428 114 K N 5.189 125.654 120.400 0.109 0.000 2.383 114 K HA 0.084 4.404 4.320 0.000 0.000 0.286 114 K C -0.501 176.080 176.600 -0.032 0.000 1.051 114 K CA -0.065 56.119 56.287 -0.173 0.000 0.974 114 K CB 0.352 32.747 32.500 -0.175 0.000 0.968 114 K HN 0.626 nan 8.250 nan 0.000 0.475 115 I N 6.513 126.968 120.570 -0.192 0.000 2.291 115 I HA 0.172 4.343 4.170 0.000 0.000 0.292 115 I C -0.239 175.871 176.117 -0.011 0.000 1.064 115 I CA -0.283 60.972 61.300 -0.075 0.000 1.269 115 I CB 0.211 38.151 38.000 -0.099 0.000 1.418 115 I HN 0.794 nan 8.210 nan 0.000 0.485 116 H N 1.798 120.769 119.070 -0.165 0.000 3.014 116 H HA 0.594 5.150 4.556 0.000 0.000 0.337 116 H C -1.353 173.881 175.328 -0.157 0.000 1.320 116 H CA -0.970 54.988 56.048 -0.150 0.000 1.128 116 H CB 1.412 31.089 29.762 -0.142 0.000 1.862 116 H HN 0.178 nan 8.280 nan 0.000 0.536 117 T N 2.333 116.774 114.554 -0.188 0.000 2.840 117 T HA 0.433 4.784 4.350 0.000 0.000 0.287 117 T C -0.717 173.867 174.700 -0.193 0.000 0.991 117 T CA -0.765 61.166 62.100 -0.283 0.000 0.964 117 T CB 1.201 69.871 68.868 -0.330 0.000 0.954 117 T HN 0.507 nan 8.240 nan 0.000 0.438 118 V N 4.777 124.551 119.914 -0.234 0.000 2.427 118 V HA 0.556 4.676 4.120 0.000 0.000 0.286 118 V C -0.049 175.767 176.094 -0.464 0.000 1.034 118 V CA -0.894 61.219 62.300 -0.312 0.000 0.893 118 V CB 1.214 32.818 31.823 -0.365 0.000 0.982 118 V HN 0.788 nan 8.190 nan 0.000 0.452 119 I N 4.772 125.088 120.570 -0.423 0.000 2.378 119 I HA 0.520 4.690 4.170 0.000 0.000 0.291 119 I C -0.796 175.096 176.117 -0.375 0.000 0.992 119 I CA -0.388 60.747 61.300 -0.276 0.000 1.154 119 I CB 1.273 39.281 38.000 0.014 0.000 1.315 119 I HN 0.538 nan 8.210 nan 0.000 0.448 120 Y N 2.623 122.880 120.300 -0.073 0.000 2.621 120 Y HA 0.372 4.922 4.550 0.000 0.000 0.334 120 Y C -0.089 175.899 175.900 0.147 0.000 1.074 120 Y CA -0.961 57.126 58.100 -0.021 0.000 1.149 120 Y CB 1.358 39.669 38.460 -0.249 0.000 1.302 120 Y HN 0.390 nan 8.280 nan 0.000 0.501 121 D N 0.050 120.689 120.400 0.398 0.000 2.373 121 D HA 0.131 4.771 4.640 0.000 0.000 0.227 121 D C 0.600 177.094 176.300 0.324 0.000 1.091 121 D CA -0.122 54.049 54.000 0.285 0.000 0.840 121 D CB 1.368 42.247 40.800 0.133 0.000 1.060 121 D HN 0.580 nan 8.370 nan 0.000 0.502 122 S N 3.178 119.100 115.700 0.371 0.000 2.481 122 S HA -0.149 4.321 4.470 0.000 0.000 0.231 122 S C 1.813 176.517 174.600 0.173 0.000 0.996 122 S CA -0.008 58.405 58.200 0.354 0.000 0.942 122 S CB -0.078 63.368 63.200 0.410 0.000 0.768 122 S HN 0.461 nan 8.310 nan 0.000 0.520 123 L N 1.284 122.464 121.223 -0.071 0.000 2.362 123 L HA 0.128 4.468 4.340 0.000 0.000 0.219 123 L C 1.926 178.730 176.870 -0.109 0.000 1.134 123 L CA 1.373 56.055 54.840 -0.264 0.000 0.807 123 L CB -0.380 41.409 42.059 -0.449 0.000 0.927 123 L HN 0.129 nan 8.230 nan 0.000 0.447 124 K N -0.855 119.537 120.400 -0.014 0.000 2.314 124 K HA 0.044 4.364 4.320 0.000 0.000 0.198 124 K C 1.739 178.358 176.600 0.032 0.000 1.045 124 K CA 0.392 56.693 56.287 0.024 0.000 0.988 124 K CB 0.037 32.609 32.500 0.120 0.000 0.783 124 K HN 0.263 nan 8.250 nan 0.000 0.484 125 K N 0.521 120.946 120.400 0.043 0.000 2.211 125 K HA 0.151 4.471 4.320 0.000 0.000 0.201 125 K C 0.660 177.264 176.600 0.007 0.000 1.052 125 K CA 0.506 56.796 56.287 0.004 0.000 0.973 125 K CB 0.374 32.849 32.500 -0.042 0.000 0.766 125 K HN 0.087 nan 8.250 nan 0.000 0.466 126 L N 2.572 123.811 121.223 0.027 0.000 2.490 126 L HA 0.235 4.575 4.340 0.000 0.000 0.256 126 L C -2.428 174.383 176.870 -0.098 0.000 1.089 126 L CA -1.367 53.521 54.840 0.080 0.000 0.916 126 L CB 2.181 44.331 42.059 0.153 0.000 1.188 126 L HN -0.191 nan 8.230 nan 0.000 0.476 127 P HA 0.153 nan 4.420 nan 0.000 0.232 127 P C -0.928 175.796 177.300 -0.960 0.000 1.738 127 P CA 0.343 63.050 63.100 -0.654 0.000 0.948 127 P CB -0.607 30.751 31.700 -0.571 0.000 1.943 128 F N -0.047 119.960 119.950 0.095 0.000 2.613 128 F HA 0.497 5.025 4.527 0.000 0.000 0.310 128 F C -2.376 173.520 175.800 0.161 0.000 1.085 128 F CA -3.078 54.977 58.000 0.092 0.000 0.945 128 F CB 0.983 40.025 39.000 0.070 0.000 1.298 128 F HN -0.227 nan 8.300 nan 0.000 0.455 129 P HA 0.112 nan 4.420 nan 0.000 0.272 129 P C 0.830 178.210 177.300 0.133 0.000 1.223 129 P CA -0.198 63.023 63.100 0.202 0.000 0.784 129 P CB 0.823 32.588 31.700 0.109 0.000 0.923 130 V N 2.393 122.335 119.914 0.046 0.000 2.282 130 V HA -0.303 3.817 4.120 0.000 0.000 0.249 130 V C 2.186 178.236 176.094 -0.074 0.000 1.057 130 V CA 1.963 64.193 62.300 -0.116 0.000 1.032 130 V CB -1.042 30.704 31.823 -0.129 0.000 0.645 130 V HN 0.638 nan 8.190 nan 0.000 0.447 131 K N 0.008 120.394 120.400 -0.023 0.000 2.063 131 K HA -0.262 4.058 4.320 0.000 0.000 0.208 131 K C 2.252 178.843 176.600 -0.015 0.000 1.048 131 K CA 1.863 58.140 56.287 -0.017 0.000 0.928 131 K CB -0.226 32.274 32.500 -0.000 0.000 0.713 131 K HN 0.364 nan 8.250 nan 0.000 0.442 132 K N 1.605 122.009 120.400 0.007 0.000 2.057 132 K HA -0.112 4.208 4.320 0.000 0.000 0.207 132 K C 1.795 178.367 176.600 -0.047 0.000 1.049 132 K CA 1.248 57.537 56.287 0.003 0.000 0.931 132 K CB -0.223 32.317 32.500 0.065 0.000 0.714 132 K HN 0.061 nan 8.250 nan 0.000 0.440 133 I N 0.807 121.333 120.570 -0.074 0.000 2.127 133 I HA -0.330 3.840 4.170 0.000 0.000 0.241 133 I C 2.430 178.473 176.117 -0.123 0.000 1.075 133 I CA 1.432 62.602 61.300 -0.217 0.000 1.334 133 I CB -0.619 37.155 38.000 -0.377 0.000 1.040 133 I HN 0.354 nan 8.210 nan 0.000 0.405 134 A N 0.754 123.511 122.820 -0.105 0.000 1.892 134 A HA -0.315 4.005 4.320 0.000 0.000 0.218 134 A C 2.412 180.004 177.584 0.014 0.000 1.188 134 A CA 2.324 54.334 52.037 -0.045 0.000 0.631 134 A CB -0.720 18.249 19.000 -0.053 0.000 0.822 134 A HN 0.410 nan 8.150 nan 0.000 0.447 135 K N -0.715 119.688 120.400 0.004 0.000 2.009 135 K HA -0.239 4.081 4.320 0.000 0.000 0.210 135 K C 1.412 178.026 176.600 0.024 0.000 1.049 135 K CA 1.998 58.290 56.287 0.007 0.000 0.929 135 K CB -0.346 32.151 32.500 -0.005 0.000 0.714 135 K HN 0.425 nan 8.250 nan 0.000 0.440 136 D N -0.242 120.185 120.400 0.044 0.000 2.149 136 D HA -0.108 4.532 4.640 0.000 0.000 0.201 136 D C 1.473 177.807 176.300 0.056 0.000 0.972 136 D CA 0.940 54.958 54.000 0.029 0.000 0.835 136 D CB -0.133 40.653 40.800 -0.024 0.000 0.966 136 D HN 0.214 nan 8.370 nan 0.000 0.476 137 F N 1.067 120.951 119.950 -0.111 0.000 2.773 137 F HA 0.119 4.646 4.527 0.000 0.000 0.304 137 F C 0.597 176.363 175.800 -0.057 0.000 1.129 137 F CA -0.131 57.821 58.000 -0.080 0.000 1.378 137 F CB -0.145 38.810 39.000 -0.075 0.000 1.095 137 F HN -0.296 nan 8.300 nan 0.000 0.565 138 K N 1.011 121.465 120.400 0.089 0.000 3.257 138 K HA -0.203 4.117 4.320 0.000 0.000 0.270 138 K C -0.627 176.000 176.600 0.045 0.000 0.984 138 K CA 0.443 56.753 56.287 0.038 0.000 0.739 138 K CB -2.129 30.375 32.500 0.007 0.000 1.351 138 K HN 0.349 nan 8.250 nan 0.000 0.463 139 L N 0.386 121.636 121.223 0.046 0.000 2.334 139 L HA 0.294 4.634 4.340 0.000 0.000 0.273 139 L C 0.833 177.698 176.870 -0.009 0.000 1.013 139 L CA -0.944 53.907 54.840 0.018 0.000 0.816 139 L CB 1.723 43.784 42.059 0.005 0.000 1.278 139 L HN -0.004 nan 8.230 nan 0.000 0.431 140 T N 1.925 116.467 114.554 -0.021 0.000 2.867 140 T HA 0.222 4.572 4.350 0.000 0.000 0.297 140 T C -0.297 174.379 174.700 -0.040 0.000 0.989 140 T CA 0.057 62.139 62.100 -0.030 0.000 1.159 140 T CB 0.887 69.733 68.868 -0.038 0.000 0.928 140 T HN 0.307 nan 8.240 nan 0.000 0.538 141 V N 5.917 125.814 119.914 -0.029 0.000 2.686 141 V HA 0.489 4.609 4.120 0.000 0.000 0.306 141 V C -0.709 175.382 176.094 -0.005 0.000 1.065 141 V CA -1.061 61.227 62.300 -0.020 0.000 0.894 141 V CB 1.568 33.383 31.823 -0.014 0.000 1.004 141 V HN 0.804 nan 8.190 nan 0.000 0.424 142 L N 5.851 127.079 121.223 0.008 0.000 2.397 142 L HA 0.430 4.770 4.340 0.000 0.000 0.271 142 L C 0.490 177.418 176.870 0.096 0.000 1.148 142 L CA -0.224 54.623 54.840 0.011 0.000 0.825 142 L CB 0.542 42.549 42.059 -0.087 0.000 1.117 142 L HN 0.568 nan 8.230 nan 0.000 0.456 143 K N 2.032 122.474 120.400 0.070 0.000 2.350 143 K HA 0.473 4.793 4.320 0.000 0.000 0.279 143 K C 0.566 177.272 176.600 0.178 0.000 1.027 143 K CA 0.515 56.855 56.287 0.088 0.000 0.969 143 K CB 0.734 33.261 32.500 0.046 0.000 0.954 143 K HN 0.826 nan 8.250 nan 0.000 0.474 144 G N 1.880 110.753 108.800 0.121 0.000 2.587 144 G HA2 -0.177 3.783 3.960 0.000 0.000 0.212 144 G HA3 -0.177 3.783 3.960 0.000 0.000 0.212 144 G C -1.202 173.652 174.900 -0.076 0.000 1.327 144 G CA -0.512 44.634 45.100 0.076 0.000 0.898 144 G HN 0.655 nan 8.290 nan 0.000 0.551 145 D N -1.333 118.851 120.400 -0.359 0.000 2.639 145 D HA 0.473 5.113 4.640 0.000 0.000 0.271 145 D C -0.201 175.551 176.300 -0.913 0.000 1.254 145 D CA -0.538 53.026 54.000 -0.725 0.000 0.810 145 D CB 2.081 42.675 40.800 -0.344 0.000 1.351 145 D HN 0.519 nan 8.370 nan 0.000 0.427 146 I N 1.653 121.662 120.570 -0.935 0.000 2.517 146 I HA -0.024 4.146 4.170 0.000 0.000 0.285 146 I C 0.401 176.007 176.117 -0.852 0.000 1.106 146 I CA 0.001 60.881 61.300 -0.700 0.000 1.402 146 I CB 0.371 38.078 38.000 -0.490 0.000 1.399 146 I HN 0.204 nan 8.210 nan 0.000 0.535 147 D N 6.304 126.402 120.400 -0.502 0.000 2.363 147 D HA -0.032 4.608 4.640 0.000 0.000 0.263 147 D C 0.369 176.421 176.300 -0.413 0.000 1.258 147 D CA 0.444 54.190 54.000 -0.423 0.000 0.907 147 D CB 0.378 41.044 40.800 -0.222 0.000 1.107 147 D HN 0.359 nan 8.370 nan 0.000 0.495 148 Y N 1.628 121.825 120.300 -0.172 0.000 2.523 148 Y HA 0.005 4.555 4.550 0.000 0.000 0.279 148 Y C 1.128 177.059 175.900 0.051 0.000 1.139 148 Y CA 0.058 58.124 58.100 -0.058 0.000 1.296 148 Y CB 0.216 38.671 38.460 -0.008 0.000 1.045 148 Y HN 0.513 nan 8.280 nan 0.000 0.538 149 H N 0.830 119.934 119.070 0.056 0.000 2.770 149 H HA 0.227 4.783 4.556 0.000 0.000 0.315 149 H C -0.133 175.166 175.328 -0.048 0.000 1.127 149 H CA -0.230 55.824 56.048 0.010 0.000 1.155 149 H CB -0.485 29.284 29.762 0.012 0.000 1.397 149 H HN 0.173 nan 8.280 nan 0.000 0.538 150 K N 1.249 121.648 120.400 -0.002 0.000 2.502 150 K HA 0.149 4.469 4.320 0.000 0.000 0.254 150 K C -0.424 176.048 176.600 -0.212 0.000 0.947 150 K CA -0.529 55.690 56.287 -0.113 0.000 0.834 150 K CB 1.789 34.183 32.500 -0.177 0.000 1.112 150 K HN 0.160 nan 8.250 nan 0.000 0.427 151 E N 4.306 124.408 120.200 -0.163 0.000 2.299 151 E HA 0.062 4.412 4.350 0.000 0.000 0.272 151 E C -0.918 175.500 176.600 -0.302 0.000 1.043 151 E CA 0.000 56.290 56.400 -0.183 0.000 0.895 151 E CB 0.613 30.257 29.700 -0.092 0.000 1.011 151 E HN 0.436 nan 8.360 nan 0.000 0.432 152 R N 5.833 126.082 120.500 -0.419 0.000 2.358 152 R HA 0.322 4.662 4.340 0.000 0.000 0.309 152 R C -2.148 174.026 176.300 -0.210 0.000 1.026 152 R CA -1.701 54.057 56.100 -0.570 0.000 0.909 152 R CB 1.332 30.849 30.300 -1.305 0.000 1.153 152 R HN 0.435 nan 8.270 nan 0.000 0.515 153 P HA 0.019 nan 4.420 nan 0.000 0.274 153 P C -0.026 177.328 177.300 0.091 0.000 1.260 153 P CA -0.407 62.713 63.100 0.033 0.000 0.793 153 P CB 0.624 32.356 31.700 0.053 0.000 1.048 154 V N -0.126 119.843 119.914 0.092 0.000 2.529 154 V HA 0.360 4.480 4.120 0.000 0.000 0.292 154 V C 1.705 177.877 176.094 0.130 0.000 1.028 154 V CA 1.091 63.462 62.300 0.119 0.000 1.074 154 V CB -0.656 31.226 31.823 0.099 0.000 0.958 154 V HN 1.095 nan 8.190 nan 0.000 0.481 155 G N 3.412 112.308 108.800 0.161 0.000 2.176 155 G HA2 -0.295 3.665 3.960 0.000 0.000 0.232 155 G HA3 -0.295 3.665 3.960 0.000 0.000 0.232 155 G C 0.035 175.028 174.900 0.155 0.000 0.986 155 G CA 0.028 45.213 45.100 0.141 0.000 0.643 155 G HN 1.104 nan 8.290 nan 0.000 0.522 156 Y N 2.115 122.453 120.300 0.063 0.000 2.969 156 Y HA 0.284 4.834 4.550 0.000 0.000 0.339 156 Y C 0.793 176.737 175.900 0.074 0.000 1.272 156 Y CA 0.918 59.043 58.100 0.041 0.000 1.577 156 Y CB 0.414 38.872 38.460 -0.002 0.000 1.234 156 Y HN 0.236 nan 8.280 nan 0.000 0.590 157 K N 7.467 127.550 120.400 -0.528 0.000 2.276 157 K HA 0.321 4.641 4.320 0.000 0.000 0.285 157 K C -0.602 175.628 176.600 -0.617 0.000 1.062 157 K CA -0.324 55.723 56.287 -0.400 0.000 0.918 157 K CB 0.618 32.958 32.500 -0.266 0.000 1.055 157 K HN 0.603 nan 8.250 nan 0.000 0.477 158 I N 3.107 123.600 120.570 -0.128 0.000 2.618 158 I HA -0.080 4.090 4.170 0.000 0.000 0.284 158 I C 1.176 177.320 176.117 0.045 0.000 1.146 158 I CA 0.171 61.549 61.300 0.130 0.000 1.425 158 I CB 0.445 38.627 38.000 0.302 0.000 1.383 158 I HN 0.655 nan 8.210 nan 0.000 0.562 159 T N 3.543 118.152 114.554 0.092 0.000 2.904 159 T HA 0.248 4.598 4.350 0.000 0.000 0.290 159 T C -1.725 173.034 174.700 0.098 0.000 1.018 159 T CA -1.691 60.440 62.100 0.052 0.000 1.075 159 T CB 1.324 70.229 68.868 0.062 0.000 0.986 159 T HN 0.327 nan 8.240 nan 0.000 0.523 160 P HA -0.116 nan 4.420 nan 0.000 0.216 160 P C 1.253 178.590 177.300 0.063 0.000 1.150 160 P CA 1.279 64.379 63.100 0.001 0.000 0.843 160 P CB 0.070 31.739 31.700 -0.053 0.000 0.787 161 E N -0.433 119.803 120.200 0.060 0.000 2.107 161 E HA -0.149 4.201 4.350 0.000 0.000 0.191 161 E C 1.944 178.628 176.600 0.140 0.000 0.982 161 E CA 0.824 57.242 56.400 0.030 0.000 0.809 161 E CB -0.339 29.391 29.700 0.049 0.000 0.756 161 E HN 0.435 nan 8.360 nan 0.000 0.459 162 E N 0.438 120.793 120.200 0.259 0.000 2.047 162 E HA -0.202 4.148 4.350 0.000 0.000 0.191 162 E C 1.815 178.584 176.600 0.282 0.000 0.987 162 E CA 0.875 57.490 56.400 0.358 0.000 0.799 162 E CB -0.224 29.722 29.700 0.411 0.000 0.752 162 E HN 0.260 nan 8.360 nan 0.000 0.449 163 Y N 1.398 121.762 120.300 0.105 0.000 2.069 163 Y HA -0.355 4.195 4.550 0.000 0.000 0.278 163 Y C 2.357 178.255 175.900 -0.002 0.000 1.175 163 Y CA 1.821 59.945 58.100 0.039 0.000 1.134 163 Y CB -0.306 38.165 38.460 0.018 0.000 0.965 163 Y HN 0.043 nan 8.280 nan 0.000 0.498 164 A N -0.778 122.152 122.820 0.184 0.000 1.908 164 A HA -0.246 4.074 4.320 0.000 0.000 0.218 164 A C 2.033 179.557 177.584 -0.100 0.000 1.181 164 A CA 1.930 53.960 52.037 -0.011 0.000 0.627 164 A CB -1.426 17.489 19.000 -0.143 0.000 0.818 164 A HN 0.707 nan 8.150 nan 0.000 0.445 165 Y N -0.464 119.830 120.300 -0.010 0.000 2.163 165 Y HA -0.126 4.424 4.550 0.000 0.000 0.288 165 Y C 2.317 178.166 175.900 -0.086 0.000 1.136 165 Y CA 1.302 59.376 58.100 -0.043 0.000 1.147 165 Y CB -0.258 38.188 38.460 -0.023 0.000 0.987 165 Y HN 0.198 nan 8.280 nan 0.000 0.509 166 I N 0.291 120.897 120.570 0.061 0.000 2.163 166 I HA -0.375 3.796 4.170 0.000 0.000 0.243 166 I C 2.510 178.540 176.117 -0.145 0.000 1.085 166 I CA 1.653 62.905 61.300 -0.080 0.000 1.347 166 I CB -0.396 37.498 38.000 -0.176 0.000 1.044 166 I HN 0.142 nan 8.210 nan 0.000 0.408 167 K N 1.083 121.358 120.400 -0.207 0.000 2.032 167 K HA -0.276 4.044 4.320 0.000 0.000 0.209 167 K C 2.009 178.484 176.600 -0.207 0.000 1.048 167 K CA 2.074 58.203 56.287 -0.265 0.000 0.927 167 K CB -0.309 31.990 32.500 -0.336 0.000 0.712 167 K HN 0.358 nan 8.250 nan 0.000 0.441 168 N N 0.074 118.690 118.700 -0.142 0.000 2.149 168 N HA -0.182 4.559 4.740 0.000 0.000 0.188 168 N C 1.049 176.493 175.510 -0.110 0.000 1.019 168 N CA 1.679 54.659 53.050 -0.116 0.000 0.857 168 N CB -0.021 38.429 38.487 -0.062 0.000 0.997 168 N HN 0.213 nan 8.380 nan 0.000 0.426 169 D N 0.521 120.871 120.400 -0.084 0.000 2.117 169 D HA -0.108 4.532 4.640 0.000 0.000 0.198 169 D C 1.983 178.203 176.300 -0.133 0.000 0.982 169 D CA 1.058 55.003 54.000 -0.092 0.000 0.828 169 D CB -0.059 40.706 40.800 -0.058 0.000 0.967 169 D HN 0.544 nan 8.370 nan 0.000 0.464 170 I N -1.366 119.119 120.570 -0.143 0.000 2.500 170 I HA -0.112 4.058 4.170 0.000 0.000 0.252 170 I C 2.210 178.219 176.117 -0.180 0.000 1.142 170 I CA 0.982 62.196 61.300 -0.143 0.000 1.451 170 I CB -0.370 37.558 38.000 -0.120 0.000 1.093 170 I HN -0.083 nan 8.210 nan 0.000 0.430 171 Q N 1.657 121.324 119.800 -0.221 0.000 2.123 171 Q HA -0.086 4.254 4.340 0.000 0.000 0.199 171 Q C 2.277 178.110 176.000 -0.277 0.000 0.966 171 Q CA 1.529 57.149 55.803 -0.305 0.000 0.845 171 Q CB -0.055 28.505 28.738 -0.297 0.000 0.907 171 Q HN 0.621 nan 8.270 nan 0.000 0.439 172 I N 0.479 120.922 120.570 -0.212 0.000 2.127 172 I HA -0.302 3.868 4.170 0.000 0.000 0.241 172 I C 1.910 177.886 176.117 -0.235 0.000 1.075 172 I CA 0.832 62.013 61.300 -0.199 0.000 1.334 172 I CB -0.225 37.666 38.000 -0.182 0.000 1.040 172 I HN 0.331 nan 8.210 nan 0.000 0.405 173 I N 0.818 121.240 120.570 -0.247 0.000 2.315 173 I HA -0.240 3.930 4.170 0.000 0.000 0.248 173 I C 2.834 178.852 176.117 -0.165 0.000 1.117 173 I CA 1.563 62.718 61.300 -0.240 0.000 1.404 173 I CB -1.668 36.204 38.000 -0.214 0.000 1.071 173 I HN 0.190 nan 8.210 nan 0.000 0.419 174 A N 0.736 123.455 122.820 -0.168 0.000 1.883 174 A HA -0.232 4.088 4.320 0.000 0.000 0.217 174 A C 2.281 179.842 177.584 -0.038 0.000 1.186 174 A CA 1.829 53.789 52.037 -0.129 0.000 0.624 174 A CB -0.662 18.140 19.000 -0.329 0.000 0.822 174 A HN 0.464 nan 8.150 nan 0.000 0.444 175 E N -0.442 119.680 120.200 -0.131 0.000 2.072 175 E HA -0.045 4.305 4.350 0.000 0.000 0.191 175 E C 2.328 178.964 176.600 0.059 0.000 0.985 175 E CA 0.942 57.375 56.400 0.056 0.000 0.801 175 E CB -0.271 29.433 29.700 0.007 0.000 0.750 175 E HN 0.624 nan 8.360 nan 0.000 0.452 176 A N 1.047 123.832 122.820 -0.059 0.000 1.855 176 A HA -0.148 4.172 4.320 0.000 0.000 0.215 176 A C 2.190 179.757 177.584 -0.029 0.000 1.191 176 A CA 1.010 52.995 52.037 -0.086 0.000 0.613 176 A CB -0.725 17.996 19.000 -0.465 0.000 0.829 176 A HN 0.134 nan 8.150 nan 0.000 0.442 177 L N -0.978 120.188 121.223 -0.095 0.000 2.042 177 L HA -0.203 4.137 4.340 0.000 0.000 0.210 177 L C 2.594 179.453 176.870 -0.018 0.000 1.076 177 L CA 1.338 56.082 54.840 -0.160 0.000 0.749 177 L CB -0.529 41.428 42.059 -0.169 0.000 0.893 177 L HN 0.490 nan 8.230 nan 0.000 0.432 178 L N 0.116 121.426 121.223 0.144 0.000 2.046 178 L HA -0.205 4.135 4.340 0.000 0.000 0.208 178 L C 2.315 179.284 176.870 0.165 0.000 1.077 178 L CA 1.741 56.715 54.840 0.223 0.000 0.747 178 L CB -0.362 41.815 42.059 0.197 0.000 0.896 178 L HN 0.092 nan 8.230 nan 0.000 0.432 179 I N -0.852 119.796 120.570 0.129 0.000 2.264 179 I HA -0.331 3.839 4.170 0.000 0.000 0.248 179 I C 2.602 178.778 176.117 0.099 0.000 1.111 179 I CA 1.536 62.909 61.300 0.121 0.000 1.382 179 I CB -0.331 37.757 38.000 0.147 0.000 1.060 179 I HN 0.475 nan 8.210 nan 0.000 0.418 180 Q N 0.540 120.363 119.800 0.038 0.000 2.079 180 Q HA -0.170 4.170 4.340 0.000 0.000 0.200 180 Q C 2.260 178.226 176.000 -0.057 0.000 0.974 180 Q CA 1.673 57.445 55.803 -0.052 0.000 0.840 180 Q CB -0.060 28.560 28.738 -0.197 0.000 0.898 180 Q HN 0.443 nan 8.270 nan 0.000 0.430 181 F N 0.575 120.551 119.950 0.043 0.000 2.216 181 F HA -0.137 4.390 4.527 0.000 0.000 0.300 181 F C 2.156 177.987 175.800 0.051 0.000 1.085 181 F CA 0.838 58.860 58.000 0.037 0.000 1.326 181 F CB 0.140 39.148 39.000 0.013 0.000 1.027 181 F HN -0.018 nan 8.300 nan 0.000 0.497 182 K N -0.107 120.429 120.400 0.226 0.000 2.362 182 K HA -0.118 4.202 4.320 0.000 0.000 0.200 182 K C 1.517 178.200 176.600 0.139 0.000 1.046 182 K CA 0.657 57.035 56.287 0.153 0.000 0.952 182 K CB -0.059 32.510 32.500 0.114 0.000 0.753 182 K HN 0.270 nan 8.250 nan 0.000 0.466 183 Q N -0.514 119.378 119.800 0.153 0.000 2.403 183 Q HA 0.065 4.405 4.340 0.000 0.000 0.203 183 Q C 0.848 176.961 176.000 0.189 0.000 0.932 183 Q CA 0.680 56.588 55.803 0.176 0.000 0.945 183 Q CB 0.786 29.658 28.738 0.224 0.000 1.045 183 Q HN 0.436 nan 8.270 nan 0.000 0.511 184 G N 1.614 110.522 108.800 0.181 0.000 2.176 184 G HA2 -0.260 3.700 3.960 0.000 0.000 0.252 184 G HA3 -0.260 3.700 3.960 0.000 0.000 0.252 184 G C -0.057 174.955 174.900 0.185 0.000 1.024 184 G CA -0.006 45.204 45.100 0.183 0.000 0.755 184 G HN 0.347 nan 8.290 nan 0.000 0.507 185 L N 0.895 122.213 121.223 0.159 0.000 2.353 185 L HA 0.407 4.747 4.340 0.000 0.000 0.269 185 L C 0.660 177.568 176.870 0.064 0.000 1.085 185 L CA -0.265 54.627 54.840 0.087 0.000 0.938 185 L CB 0.627 42.693 42.059 0.011 0.000 1.312 185 L HN 0.268 nan 8.230 nan 0.000 0.429 186 D N -1.250 119.270 120.400 0.200 0.000 2.417 186 D HA 0.028 4.668 4.640 0.000 0.000 0.207 186 D C 0.836 177.294 176.300 0.263 0.000 1.075 186 D CA -0.336 53.906 54.000 0.403 0.000 0.851 186 D CB 0.286 41.316 40.800 0.384 0.000 0.976 186 D HN 0.085 nan 8.370 nan 0.000 0.505 187 R N 0.502 121.074 120.500 0.119 0.000 2.863 187 R HA 0.100 4.440 4.340 0.000 0.000 0.273 187 R C 1.324 177.642 176.300 0.030 0.000 1.057 187 R CA -0.151 55.988 56.100 0.065 0.000 1.191 187 R CB 0.215 30.538 30.300 0.039 0.000 1.104 187 R HN 0.193 nan 8.270 nan 0.000 0.519 188 M N 0.428 120.021 119.600 -0.011 0.000 2.117 188 M HA -0.138 4.342 4.480 0.000 0.000 0.262 188 M C 0.480 176.807 176.300 0.045 0.000 1.065 188 M CA 1.799 57.071 55.300 -0.047 0.000 1.114 188 M CB 0.102 32.678 32.600 -0.039 0.000 1.361 188 M HN 0.743 nan 8.290 nan 0.000 0.408 189 T N -3.848 110.734 114.554 0.046 0.000 2.930 189 T HA 0.690 5.040 4.350 0.000 0.000 0.290 189 T C 0.703 175.417 174.700 0.022 0.000 1.052 189 T CA -0.485 61.652 62.100 0.062 0.000 1.017 189 T CB 1.636 70.558 68.868 0.090 0.000 1.137 189 T HN 0.173 nan 8.240 nan 0.000 0.511 190 A N 1.226 124.055 122.820 0.015 0.000 1.902 190 A HA 0.179 4.499 4.320 0.000 0.000 0.217 190 A C 2.371 179.957 177.584 0.002 0.000 1.181 190 A CA 2.008 54.044 52.037 -0.001 0.000 0.623 190 A CB -1.688 17.310 19.000 -0.003 0.000 0.818 190 A HN 1.180 nan 8.150 nan 0.000 0.443 191 G N -0.656 108.144 108.800 0.000 0.000 2.446 191 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 191 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 191 G C 1.831 176.720 174.900 -0.019 0.000 1.168 191 G CA 1.361 46.451 45.100 -0.016 0.000 0.771 191 G HN 0.495 nan 8.290 nan 0.000 0.551 192 S N 0.737 116.428 115.700 -0.015 0.000 2.368 192 S HA -0.098 4.372 4.470 0.000 0.000 0.225 192 S C 2.014 176.621 174.600 0.012 0.000 1.030 192 S CA 1.285 59.476 58.200 -0.014 0.000 0.999 192 S CB -0.283 62.910 63.200 -0.011 0.000 0.844 192 S HN 0.372 nan 8.310 nan 0.000 0.459 193 D N 1.070 121.482 120.400 0.020 0.000 2.104 193 D HA -0.080 4.560 4.640 0.000 0.000 0.194 193 D C 2.158 178.503 176.300 0.076 0.000 0.994 193 D CA 1.062 55.085 54.000 0.039 0.000 0.830 193 D CB -0.431 40.371 40.800 0.003 0.000 0.959 193 D HN 0.278 nan 8.370 nan 0.000 0.452 194 S N -0.046 115.691 115.700 0.062 0.000 2.368 194 S HA -0.125 4.345 4.470 0.000 0.000 0.225 194 S C 1.823 176.495 174.600 0.121 0.000 1.030 194 S CA 0.464 58.740 58.200 0.127 0.000 0.999 194 S CB -0.198 63.053 63.200 0.086 0.000 0.844 194 S HN 0.124 nan 8.310 nan 0.000 0.459 195 L N 2.012 123.268 121.223 0.055 0.000 2.056 195 L HA 0.087 4.427 4.340 0.000 0.000 0.207 195 L C 2.183 179.108 176.870 0.092 0.000 1.078 195 L CA 1.899 56.774 54.840 0.059 0.000 0.749 195 L CB -0.689 41.345 42.059 -0.040 0.000 0.901 195 L HN 0.168 nan 8.230 nan 0.000 0.433 196 K N -0.730 119.708 120.400 0.064 0.000 2.057 196 K HA -0.141 4.179 4.320 0.000 0.000 0.207 196 K C 1.979 178.669 176.600 0.150 0.000 1.049 196 K CA 1.373 57.693 56.287 0.055 0.000 0.931 196 K CB -0.593 31.940 32.500 0.056 0.000 0.714 196 K HN 0.500 nan 8.250 nan 0.000 0.440 197 G N 0.833 109.803 108.800 0.282 0.000 2.446 197 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 197 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 197 G C 1.333 176.579 174.900 0.576 0.000 1.168 197 G CA 0.826 46.223 45.100 0.495 0.000 0.771 197 G HN 0.428 nan 8.290 nan 0.000 0.551 198 F N 1.346 121.471 119.950 0.291 0.000 2.186 198 F HA 0.092 4.619 4.527 0.000 0.000 0.299 198 F C 2.524 178.436 175.800 0.187 0.000 1.090 198 F CA 1.814 59.899 58.000 0.141 0.000 1.307 198 F CB -0.164 38.682 39.000 -0.257 0.000 1.019 198 F HN 0.097 nan 8.300 nan 0.000 0.489 199 K N 0.208 120.562 120.400 -0.077 0.000 2.057 199 K HA -0.195 4.125 4.320 0.000 0.000 0.207 199 K C 1.783 178.287 176.600 -0.161 0.000 1.049 199 K CA 1.899 58.022 56.287 -0.275 0.000 0.931 199 K CB -0.278 32.018 32.500 -0.340 0.000 0.714 199 K HN 0.210 nan 8.250 nan 0.000 0.440 200 D N 0.665 121.049 120.400 -0.027 0.000 2.092 200 D HA -0.188 4.452 4.640 0.000 0.000 0.193 200 D C 1.869 178.172 176.300 0.006 0.000 0.994 200 D CA 1.193 55.203 54.000 0.016 0.000 0.828 200 D CB -0.189 40.667 40.800 0.093 0.000 0.963 200 D HN 0.234 nan 8.370 nan 0.000 0.450 201 I N 0.538 121.135 120.570 0.045 0.000 2.142 201 I HA -0.231 3.940 4.170 0.000 0.000 0.240 201 I C 2.247 178.325 176.117 -0.064 0.000 1.078 201 I CA 0.654 61.977 61.300 0.040 0.000 1.343 201 I CB -0.033 38.075 38.000 0.179 0.000 1.046 201 I HN 0.020 nan 8.210 nan 0.000 0.405 202 I N 0.211 120.656 120.570 -0.209 0.000 2.394 202 I HA -0.118 4.052 4.170 0.000 0.000 0.251 202 I C 0.286 176.318 176.117 -0.142 0.000 1.136 202 I CA 1.168 62.320 61.300 -0.246 0.000 1.425 202 I CB -0.963 36.746 38.000 -0.484 0.000 1.079 202 I HN 0.320 nan 8.210 nan 0.000 0.425 203 T N 0.447 114.936 114.554 -0.107 0.000 0.554 203 T HA -0.114 4.236 4.350 0.000 0.000 0.772 203 T C 1.019 175.704 174.700 -0.025 0.000 0.992 203 T CA 0.376 62.440 62.100 -0.059 0.000 4.069 203 T CB -0.564 68.274 68.868 -0.050 0.000 2.299 203 T HN 0.228 nan 8.240 nan 0.000 0.397 204 T N 2.383 116.921 114.554 -0.028 0.000 2.737 204 T HA -0.210 4.140 4.350 0.000 0.000 0.269 204 T C 2.055 176.792 174.700 0.061 0.000 1.040 204 T CA 1.979 64.081 62.100 0.003 0.000 1.142 204 T CB -0.151 68.702 68.868 -0.026 0.000 0.861 204 T HN 0.713 nan 8.240 nan 0.000 0.456 205 K N 1.025 121.439 120.400 0.023 0.000 2.009 205 K HA -0.127 4.193 4.320 0.000 0.000 0.210 205 K C 2.419 179.023 176.600 0.007 0.000 1.049 205 K CA 1.481 57.779 56.287 0.018 0.000 0.929 205 K CB -0.116 32.383 32.500 -0.002 0.000 0.714 205 K HN 0.145 nan 8.250 nan 0.000 0.440 206 K N -0.351 120.034 120.400 -0.025 0.000 2.148 206 K HA -0.141 4.179 4.320 0.000 0.000 0.204 206 K C 2.070 178.593 176.600 -0.129 0.000 1.050 206 K CA 1.141 57.375 56.287 -0.089 0.000 0.942 206 K CB -0.167 32.257 32.500 -0.126 0.000 0.724 206 K HN 0.163 nan 8.250 nan 0.000 0.446 207 F N 2.005 121.831 119.950 -0.208 0.000 2.069 207 F HA -0.216 4.311 4.527 0.000 0.000 0.298 207 F C 1.935 177.657 175.800 -0.130 0.000 1.113 207 F CA 1.739 59.608 58.000 -0.218 0.000 1.214 207 F CB 0.047 38.989 39.000 -0.098 0.000 0.978 207 F HN -0.105 nan 8.300 nan 0.000 0.474 208 K N -0.005 120.515 120.400 0.199 0.000 2.209 208 K HA -0.209 4.111 4.320 0.000 0.000 0.204 208 K C 2.143 178.753 176.600 0.017 0.000 1.048 208 K CA 1.335 57.711 56.287 0.148 0.000 0.940 208 K CB -0.149 32.444 32.500 0.154 0.000 0.729 208 K HN 0.260 nan 8.250 nan 0.000 0.451 209 K N 0.793 121.162 120.400 -0.052 0.000 2.044 209 K HA -0.084 4.236 4.320 0.000 0.000 0.204 209 K C 2.054 178.591 176.600 -0.105 0.000 1.049 209 K CA 1.191 57.446 56.287 -0.054 0.000 0.945 209 K CB 0.219 32.687 32.500 -0.053 0.000 0.724 209 K HN 0.100 nan 8.250 nan 0.000 0.440 210 V N -1.383 118.342 119.914 -0.315 0.000 2.591 210 V HA 0.035 4.155 4.120 0.000 0.000 0.249 210 V C 0.790 176.579 176.094 -0.508 0.000 1.053 210 V CA 0.835 62.871 62.300 -0.440 0.000 1.068 210 V CB -0.419 30.888 31.823 -0.860 0.000 0.689 210 V HN 0.097 nan 8.190 nan 0.000 0.462 211 F N 3.698 123.384 119.950 -0.439 0.000 2.371 211 F HA 0.572 5.099 4.527 0.000 0.000 0.343 211 F C -2.337 173.407 175.800 -0.094 0.000 1.150 211 F CA -2.449 55.232 58.000 -0.533 0.000 1.220 211 F CB 0.944 39.540 39.000 -0.673 0.000 1.475 211 F HN 0.105 nan 8.300 nan 0.000 0.521 212 P HA 0.090 nan 4.420 nan 0.000 0.274 212 P C -0.180 177.312 177.300 0.320 0.000 1.237 212 P CA -0.272 62.975 63.100 0.245 0.000 0.793 212 P CB 1.096 32.925 31.700 0.214 0.000 0.977 213 T N 0.136 114.826 114.554 0.227 0.000 2.723 213 T HA 0.430 4.780 4.350 0.000 0.000 0.297 213 T C 0.558 175.346 174.700 0.148 0.000 0.925 213 T CA -0.697 61.517 62.100 0.190 0.000 1.030 213 T CB -0.577 68.376 68.868 0.141 0.000 0.905 213 T HN 0.152 nan 8.240 nan 0.000 0.502 214 L N 3.136 124.439 121.223 0.135 0.000 2.453 214 L HA 0.369 4.709 4.340 0.000 0.000 0.261 214 L C 1.322 178.219 176.870 0.046 0.000 1.179 214 L CA -1.042 53.853 54.840 0.091 0.000 0.813 214 L CB 0.271 42.370 42.059 0.066 0.000 1.110 214 L HN 0.864 nan 8.230 nan 0.000 0.466 215 S N 0.869 116.589 115.700 0.033 0.000 2.573 215 S HA 0.129 4.599 4.470 0.000 0.000 0.277 215 S C 1.163 175.752 174.600 -0.017 0.000 1.346 215 S CA -0.651 57.556 58.200 0.011 0.000 1.034 215 S CB 0.620 63.827 63.200 0.011 0.000 0.879 215 S HN 0.580 nan 8.310 nan 0.000 0.528 216 L N 2.426 123.633 121.223 -0.026 0.000 2.043 216 L HA -0.095 4.245 4.340 0.000 0.000 0.212 216 L C 2.876 179.699 176.870 -0.078 0.000 1.075 216 L CA 1.660 56.468 54.840 -0.053 0.000 0.752 216 L CB -1.460 40.573 42.059 -0.044 0.000 0.891 216 L HN 0.998 nan 8.230 nan 0.000 0.432 217 G N -0.085 108.681 108.800 -0.056 0.000 2.440 217 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 217 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 217 G C 1.658 176.501 174.900 -0.095 0.000 1.154 217 G CA 0.565 45.627 45.100 -0.063 0.000 0.767 217 G HN 0.217 nan 8.290 nan 0.000 0.552 218 L N -0.038 121.144 121.223 -0.068 0.000 2.027 218 L HA -0.058 4.282 4.340 0.000 0.000 0.206 218 L C 2.605 179.396 176.870 -0.131 0.000 1.074 218 L CA 1.703 56.502 54.840 -0.068 0.000 0.745 218 L CB -0.361 41.690 42.059 -0.014 0.000 0.898 218 L HN 0.259 nan 8.230 nan 0.000 0.433 219 D N -0.165 120.156 120.400 -0.131 0.000 2.123 219 D HA -0.263 4.377 4.640 0.000 0.000 0.196 219 D C 2.222 178.340 176.300 -0.302 0.000 0.992 219 D CA 1.345 55.241 54.000 -0.173 0.000 0.833 219 D CB 0.119 40.839 40.800 -0.134 0.000 0.954 219 D HN 0.035 nan 8.370 nan 0.000 0.455 220 K N 0.143 120.331 120.400 -0.353 0.000 2.044 220 K HA -0.220 4.101 4.320 0.000 0.000 0.210 220 K C 2.047 177.989 176.600 -1.096 0.000 1.049 220 K CA 1.547 57.480 56.287 -0.590 0.000 0.927 220 K CB -0.026 32.219 32.500 -0.425 0.000 0.713 220 K HN 0.253 nan 8.250 nan 0.000 0.443 221 E N -0.126 119.582 120.200 -0.819 0.000 2.077 221 E HA -0.173 4.177 4.350 0.000 0.000 0.193 221 E C 1.998 178.138 176.600 -0.767 0.000 0.989 221 E CA 1.352 57.168 56.400 -0.974 0.000 0.800 221 E CB 0.046 29.398 29.700 -0.580 0.000 0.746 221 E HN 0.103 nan 8.360 nan 0.000 0.452 222 V N 1.955 121.632 119.914 -0.395 0.000 2.295 222 V HA -0.279 3.842 4.120 0.000 0.000 0.246 222 V C 2.385 178.359 176.094 -0.200 0.000 1.049 222 V CA 2.319 64.520 62.300 -0.166 0.000 1.024 222 V CB -0.634 31.144 31.823 -0.075 0.000 0.648 222 V HN 0.333 nan 8.190 nan 0.000 0.447 223 R N -0.976 119.334 120.500 -0.317 0.000 2.280 223 R HA -0.082 4.258 4.340 0.000 0.000 0.207 223 R C 2.027 178.241 176.300 -0.143 0.000 1.043 223 R CA 1.225 57.202 56.100 -0.205 0.000 1.006 223 R CB -0.774 29.373 30.300 -0.254 0.000 0.885 223 R HN 0.528 nan 8.270 nan 0.000 0.467 224 Y N 0.875 121.020 120.300 -0.259 0.000 2.403 224 Y HA -0.116 4.434 4.550 0.000 0.000 0.291 224 Y C 2.433 178.306 175.900 -0.045 0.000 1.143 224 Y CA 0.446 58.392 58.100 -0.258 0.000 1.257 224 Y CB 0.081 38.107 38.460 -0.722 0.000 0.984 224 Y HN 0.299 nan 8.280 nan 0.000 0.550 225 A N -1.411 121.483 122.820 0.123 0.000 2.267 225 A HA 0.005 4.325 4.320 0.000 0.000 0.213 225 A C 0.009 177.623 177.584 0.050 0.000 1.192 225 A CA -0.308 51.800 52.037 0.118 0.000 0.851 225 A CB -0.587 18.465 19.000 0.087 0.000 0.881 225 A HN 0.416 nan 8.150 nan 0.000 0.494 226 Y N 0.562 120.843 120.300 -0.031 0.000 2.442 226 Y HA 0.343 4.893 4.550 0.000 0.000 0.330 226 Y C 1.223 177.137 175.900 0.024 0.000 1.129 226 Y CA 0.481 58.567 58.100 -0.022 0.000 1.365 226 Y CB 0.505 38.946 38.460 -0.033 0.000 1.233 226 Y HN 0.180 nan 8.280 nan 0.000 0.529 227 R N 2.726 123.019 120.500 -0.344 0.000 2.561 227 R HA 0.300 4.640 4.340 0.000 0.000 0.213 227 R C 0.804 177.057 176.300 -0.078 0.000 0.885 227 R CA 0.310 56.352 56.100 -0.095 0.000 1.002 227 R CB 0.869 31.147 30.300 -0.037 0.000 1.432 227 R HN 1.020 nan 8.270 nan 0.000 0.651 228 G N 0.110 108.740 108.800 -0.283 0.000 2.662 228 G HA2 -0.175 3.785 3.960 0.000 0.000 0.236 228 G HA3 -0.175 3.785 3.960 0.000 0.000 0.236 228 G C -0.284 174.679 174.900 0.104 0.000 1.212 228 G CA -0.556 44.531 45.100 -0.022 0.000 0.968 228 G HN 0.479 nan 8.290 nan 0.000 0.576 229 G N -0.858 108.053 108.800 0.186 0.000 2.452 229 G HA2 0.673 4.633 3.960 0.000 0.000 0.324 229 G HA3 0.673 4.633 3.960 0.000 0.000 0.324 229 G C -0.979 174.084 174.900 0.271 0.000 1.214 229 G CA -0.150 45.083 45.100 0.222 0.000 0.947 229 G HN 1.144 nan 8.290 nan 0.000 0.478 230 F N 2.597 122.612 119.950 0.108 0.000 2.462 230 F HA 0.470 4.997 4.527 0.000 0.000 0.360 230 F C 0.203 176.057 175.800 0.090 0.000 1.134 230 F CA -0.167 57.883 58.000 0.085 0.000 1.148 230 F CB 0.764 39.731 39.000 -0.054 0.000 1.147 230 F HN 0.208 nan 8.300 nan 0.000 0.550 231 T N 6.483 120.886 114.554 -0.251 0.000 2.892 231 T HA 0.263 4.613 4.350 0.000 0.000 0.311 231 T C -1.701 172.906 174.700 -0.155 0.000 1.033 231 T CA -0.384 61.593 62.100 -0.206 0.000 0.991 231 T CB 0.284 69.171 68.868 0.031 0.000 0.981 231 T HN 0.626 nan 8.240 nan 0.000 0.457 232 W N 4.760 125.686 121.300 -0.624 0.000 3.138 232 W HA 0.724 5.384 4.660 0.000 0.000 0.331 232 W C -2.591 173.830 176.519 -0.164 0.000 1.166 232 W CA -1.203 55.900 57.345 -0.403 0.000 1.212 232 W CB 1.174 30.146 29.460 -0.812 0.000 1.399 232 W HN 0.497 nan 8.180 nan 0.000 0.514 233 L N 5.761 126.567 121.223 -0.695 0.000 2.346 233 L HA 0.493 4.833 4.340 0.000 0.000 0.276 233 L C -0.540 175.596 176.870 -1.222 0.000 1.006 233 L CA -0.477 53.949 54.840 -0.690 0.000 0.817 233 L CB 1.433 43.377 42.059 -0.192 0.000 1.272 233 L HN 0.499 nan 8.230 nan 0.000 0.421 234 N N 2.987 121.061 118.700 -1.042 0.000 2.431 234 N HA 0.009 4.749 4.740 0.000 0.000 0.265 234 N C 0.631 176.008 175.510 -0.222 0.000 1.184 234 N CA 0.278 52.921 53.050 -0.678 0.000 0.943 234 N CB 0.546 38.898 38.487 -0.225 0.000 1.080 234 N HN 0.638 nan 8.380 nan 0.000 0.477 235 D N 2.731 123.058 120.400 -0.120 0.000 2.172 235 D HA -0.231 4.409 4.640 0.000 0.000 0.196 235 D C 1.469 177.715 176.300 -0.089 0.000 0.999 235 D CA 1.043 55.017 54.000 -0.043 0.000 0.856 235 D CB 0.220 41.043 40.800 0.038 0.000 0.934 235 D HN 0.602 nan 8.370 nan 0.000 0.453 236 R N -0.603 119.792 120.500 -0.175 0.000 2.133 236 R HA -0.165 4.175 4.340 0.000 0.000 0.247 236 R C 1.710 177.708 176.300 -0.502 0.000 1.151 236 R CA 1.276 57.133 56.100 -0.406 0.000 0.971 236 R CB -0.157 29.737 30.300 -0.676 0.000 0.866 236 R HN 0.199 nan 8.270 nan 0.000 0.447 237 F N -0.097 119.791 119.950 -0.103 0.000 2.695 237 F HA 0.219 4.746 4.527 0.000 0.000 0.303 237 F C 0.532 176.305 175.800 -0.045 0.000 1.091 237 F CA -0.405 57.544 58.000 -0.084 0.000 1.300 237 F CB 0.317 39.215 39.000 -0.170 0.000 1.071 237 F HN -0.224 nan 8.300 nan 0.000 0.578 238 K N 2.209 122.649 120.400 0.068 0.000 2.436 238 K HA -0.056 4.264 4.320 0.000 0.000 0.282 238 K C 0.316 176.958 176.600 0.070 0.000 1.044 238 K CA 0.407 56.729 56.287 0.057 0.000 1.028 238 K CB -0.021 32.489 32.500 0.016 0.000 0.919 238 K HN 0.302 nan 8.250 nan 0.000 0.474 239 E N 1.947 122.202 120.200 0.092 0.000 2.360 239 E HA -0.264 4.086 4.350 0.000 0.000 0.238 239 E C -1.153 175.506 176.600 0.098 0.000 1.186 239 E CA 0.829 57.276 56.400 0.077 0.000 0.719 239 E CB -0.753 28.966 29.700 0.032 0.000 1.236 239 E HN 0.514 nan 8.360 nan 0.000 0.386 240 K N 0.782 121.271 120.400 0.148 0.000 2.471 240 K HA 0.265 4.585 4.320 0.000 0.000 0.252 240 K C -0.439 176.293 176.600 0.221 0.000 0.938 240 K CA -0.592 55.791 56.287 0.159 0.000 0.796 240 K CB 1.853 34.437 32.500 0.139 0.000 1.161 240 K HN 0.107 nan 8.250 nan 0.000 0.425 241 E N 4.962 125.292 120.200 0.216 0.000 2.328 241 E HA 0.088 4.438 4.350 0.000 0.000 0.265 241 E C -0.428 176.322 176.600 0.249 0.000 1.057 241 E CA -0.259 56.306 56.400 0.275 0.000 0.916 241 E CB 0.303 30.163 29.700 0.267 0.000 0.993 241 E HN 0.474 nan 8.360 nan 0.000 0.446 242 I N 1.379 122.128 120.570 0.298 0.000 3.100 242 I HA 0.734 4.904 4.170 0.000 0.000 0.312 242 I C 0.716 176.994 176.117 0.268 0.000 1.063 242 I CA -0.999 60.476 61.300 0.291 0.000 1.031 242 I CB 1.651 39.868 38.000 0.361 0.000 1.243 242 I HN 0.490 nan 8.210 nan 0.000 0.483 243 G N 1.269 110.203 108.800 0.222 0.000 2.928 243 G HA2 0.270 4.231 3.960 0.000 0.000 0.163 243 G HA3 0.270 4.231 3.960 0.000 0.000 0.163 243 G C -0.370 174.626 174.900 0.161 0.000 1.573 243 G CA -0.573 44.623 45.100 0.159 0.000 1.084 243 G HN 0.764 nan 8.290 nan 0.000 0.569 244 E N -0.077 120.145 120.200 0.037 0.000 2.360 244 E HA 0.465 4.815 4.350 0.000 0.000 0.269 244 E C 0.094 176.479 176.600 -0.359 0.000 1.022 244 E CA 0.226 56.558 56.400 -0.114 0.000 0.887 244 E CB 1.130 30.805 29.700 -0.041 0.000 0.990 244 E HN 0.535 nan 8.360 nan 0.000 0.426 245 G N 1.776 109.978 108.800 -0.997 0.000 2.645 245 G HA2 0.580 4.540 3.960 0.000 0.000 0.292 245 G HA3 0.580 4.540 3.960 0.000 0.000 0.292 245 G C -1.073 173.156 174.900 -1.119 0.000 1.415 245 G CA -0.791 43.607 45.100 -1.169 0.000 0.785 245 G HN 0.447 nan 8.290 nan 0.000 0.483 246 M N -0.799 118.514 119.600 -0.479 0.000 2.593 246 M HA 0.837 5.317 4.480 0.000 0.000 0.290 246 M C -1.834 174.438 176.300 -0.046 0.000 1.244 246 M CA -1.042 54.149 55.300 -0.181 0.000 0.857 246 M CB 2.197 34.717 32.600 -0.132 0.000 1.738 246 M HN 0.338 nan 8.290 nan 0.000 0.461 247 V N 2.181 122.021 119.914 -0.123 0.000 2.495 247 V HA 0.599 4.719 4.120 0.000 0.000 0.298 247 V C -1.390 174.576 176.094 -0.213 0.000 1.031 247 V CA -0.286 61.914 62.300 -0.166 0.000 0.871 247 V CB 1.876 33.558 31.823 -0.234 0.000 0.988 247 V HN 0.741 nan 8.190 nan 0.000 0.432 248 F N 2.394 122.423 119.950 0.132 0.000 2.495 248 F HA 0.565 5.092 4.527 0.000 0.000 0.327 248 F C 0.244 176.326 175.800 0.469 0.000 1.103 248 F CA -0.493 57.674 58.000 0.279 0.000 0.949 248 F CB 1.761 40.859 39.000 0.164 0.000 1.142 248 F HN 0.370 nan 8.300 nan 0.000 0.457 249 D N 2.140 122.898 120.400 0.595 0.000 2.649 249 D HA 0.351 4.991 4.640 0.000 0.000 0.249 249 D C -0.826 175.575 176.300 0.169 0.000 1.112 249 D CA -0.240 53.985 54.000 0.374 0.000 0.850 249 D CB 3.054 43.973 40.800 0.197 0.000 1.399 249 D HN 0.109 nan 8.370 nan 0.000 0.503 250 V N 3.099 122.871 119.914 -0.237 0.000 2.637 250 V HA 0.023 4.144 4.120 0.000 0.000 0.296 250 V C 0.634 176.614 176.094 -0.190 0.000 1.046 250 V CA -0.463 61.540 62.300 -0.495 0.000 1.066 250 V CB 0.476 31.833 31.823 -0.778 0.000 0.968 250 V HN 0.383 nan 8.190 nan 0.000 0.483 251 N N 3.322 121.950 118.700 -0.119 0.000 2.402 251 N HA 0.099 4.839 4.740 0.000 0.000 0.259 251 N C 0.257 175.727 175.510 -0.067 0.000 1.167 251 N CA 0.164 53.187 53.050 -0.046 0.000 0.949 251 N CB 0.678 39.167 38.487 0.003 0.000 1.212 251 N HN 0.802 nan 8.380 nan 0.000 0.493 252 S N 0.869 116.537 115.700 -0.054 0.000 3.477 252 S HA -0.175 4.295 4.470 0.000 0.000 0.426 252 S C 1.186 175.728 174.600 -0.096 0.000 0.874 252 S CA -0.060 58.117 58.200 -0.038 0.000 1.341 252 S CB -1.016 62.184 63.200 -0.000 0.000 0.917 252 S HN 0.592 nan 8.310 nan 0.000 0.607 253 L N 2.441 123.550 121.223 -0.191 0.000 1.956 253 L HA -0.146 4.194 4.340 0.000 0.000 0.216 253 L C 1.827 178.508 176.870 -0.315 0.000 1.073 253 L CA 2.203 56.836 54.840 -0.345 0.000 0.762 253 L CB -0.609 41.119 42.059 -0.551 0.000 0.889 253 L HN 0.718 nan 8.230 nan 0.000 0.433 254 Y N -0.655 119.570 120.300 -0.126 0.000 2.184 254 Y HA -0.069 4.481 4.550 0.000 0.000 0.290 254 Y C -0.230 175.598 175.900 -0.120 0.000 1.129 254 Y CA 1.139 59.122 58.100 -0.195 0.000 1.144 254 Y CB -1.861 36.372 38.460 -0.378 0.000 0.995 254 Y HN 0.281 nan 8.280 nan 0.000 0.513 255 P HA -0.202 nan 4.420 nan 0.000 0.219 255 P C 1.214 178.559 177.300 0.075 0.000 1.146 255 P CA 2.073 65.220 63.100 0.077 0.000 0.808 255 P CB -0.090 31.670 31.700 0.101 0.000 0.779 256 A N -0.470 122.366 122.820 0.026 0.000 1.930 256 A HA -0.203 4.117 4.320 0.000 0.000 0.217 256 A C 2.168 179.776 177.584 0.041 0.000 1.175 256 A CA 1.315 53.369 52.037 0.029 0.000 0.627 256 A CB -0.950 18.026 19.000 -0.040 0.000 0.815 256 A HN 0.106 nan 8.150 nan 0.000 0.443 257 Q N -0.585 119.221 119.800 0.009 0.000 2.123 257 Q HA 0.002 4.342 4.340 0.000 0.000 0.199 257 Q C 2.041 178.043 176.000 0.002 0.000 0.966 257 Q CA 1.339 57.142 55.803 -0.002 0.000 0.845 257 Q CB -0.541 28.245 28.738 0.080 0.000 0.907 257 Q HN 0.754 nan 8.270 nan 0.000 0.439 258 M N -0.764 118.835 119.600 -0.000 0.000 2.279 258 M HA -0.153 4.327 4.480 0.000 0.000 0.264 258 M C 1.742 178.139 176.300 0.162 0.000 1.062 258 M CA 1.232 56.495 55.300 -0.062 0.000 1.099 258 M CB -0.208 32.133 32.600 -0.431 0.000 1.394 258 M HN 0.130 nan 8.290 nan 0.000 0.426 259 Y N -0.255 120.078 120.300 0.054 0.000 2.365 259 Y HA -0.117 4.433 4.550 0.000 0.000 0.293 259 Y C 2.093 178.031 175.900 0.062 0.000 1.119 259 Y CA 1.578 59.740 58.100 0.104 0.000 1.203 259 Y CB 0.435 38.947 38.460 0.088 0.000 1.026 259 Y HN 0.174 nan 8.280 nan 0.000 0.549 260 S N -1.501 114.235 115.700 0.060 0.000 2.727 260 S HA 0.274 4.745 4.470 0.000 0.000 0.249 260 S C 0.386 174.887 174.600 -0.166 0.000 1.079 260 S CA -0.551 57.625 58.200 -0.040 0.000 0.912 260 S CB 0.202 63.430 63.200 0.047 0.000 0.861 260 S HN -0.025 nan 8.310 nan 0.000 0.484 261 R N 1.473 121.806 120.500 -0.278 0.000 2.827 261 R HA 0.272 4.612 4.340 0.000 0.000 0.269 261 R C -0.351 175.734 176.300 -0.358 0.000 1.048 261 R CA -0.529 55.202 56.100 -0.614 0.000 1.173 261 R CB -0.090 29.550 30.300 -1.100 0.000 1.070 261 R HN 0.284 nan 8.270 nan 0.000 0.498 262 L N 2.626 123.641 121.223 -0.347 0.000 2.315 262 L HA 0.290 4.630 4.340 0.000 0.000 0.283 262 L C -0.762 176.180 176.870 0.119 0.000 1.089 262 L CA 0.446 55.271 54.840 -0.025 0.000 0.833 262 L CB 0.195 42.303 42.059 0.081 0.000 1.170 262 L HN 0.358 nan 8.230 nan 0.000 0.442 263 L N 7.014 128.290 121.223 0.088 0.000 2.354 263 L HA 0.687 5.027 4.340 0.000 0.000 0.264 263 L C -2.251 174.658 176.870 0.065 0.000 1.008 263 L CA -1.933 52.968 54.840 0.101 0.000 0.819 263 L CB 2.362 44.536 42.059 0.191 0.000 1.339 263 L HN 0.484 nan 8.230 nan 0.000 0.420 264 P HA 0.273 nan 4.420 nan 0.000 0.276 264 P C -1.818 175.680 177.300 0.330 0.000 1.244 264 P CA -0.098 63.021 63.100 0.031 0.000 0.801 264 P CB 1.060 32.585 31.700 -0.291 0.000 1.006 265 Y N -2.452 117.973 120.300 0.209 0.000 2.677 265 Y HA 0.599 5.149 4.550 0.000 0.000 0.334 265 Y C -0.087 175.943 175.900 0.216 0.000 1.196 265 Y CA -0.489 57.679 58.100 0.114 0.000 1.059 265 Y CB 0.483 38.918 38.460 -0.043 0.000 1.315 265 Y HN 0.937 nan 8.280 nan 0.000 0.455 266 G N 1.336 110.235 108.800 0.165 0.000 2.782 266 G HA2 -0.095 3.865 3.960 0.000 0.000 0.228 266 G HA3 -0.095 3.865 3.960 0.000 0.000 0.228 266 G C -1.010 174.080 174.900 0.317 0.000 1.372 266 G CA -0.139 45.051 45.100 0.150 0.000 0.862 266 G HN 1.029 nan 8.290 nan 0.000 0.547 267 E N 1.602 121.941 120.200 0.233 0.000 2.366 267 E HA 0.455 4.805 4.350 0.000 0.000 0.266 267 E C -1.197 175.531 176.600 0.213 0.000 1.015 267 E CA -0.765 55.774 56.400 0.232 0.000 0.906 267 E CB 0.595 30.387 29.700 0.153 0.000 0.979 267 E HN 0.453 nan 8.360 nan 0.000 0.443 268 P HA 0.174 nan 4.420 nan 0.000 0.274 268 P C -0.511 176.715 177.300 -0.125 0.000 1.237 268 P CA -0.090 62.933 63.100 -0.127 0.000 0.793 268 P CB 0.757 32.224 31.700 -0.389 0.000 0.977 269 I N 1.095 121.523 120.570 -0.237 0.000 2.339 269 I HA 0.180 4.350 4.170 0.000 0.000 0.290 269 I C 0.142 176.200 176.117 -0.098 0.000 0.994 269 I CA -1.149 60.026 61.300 -0.210 0.000 1.191 269 I CB 1.816 39.559 38.000 -0.428 0.000 1.343 269 I HN -0.001 nan 8.210 nan 0.000 0.458 270 V N 7.366 127.241 119.914 -0.064 0.000 2.614 270 V HA 0.223 4.343 4.120 0.000 0.000 0.291 270 V C -0.228 175.883 176.094 0.029 0.000 1.049 270 V CA -0.056 62.206 62.300 -0.062 0.000 1.038 270 V CB 0.582 32.377 31.823 -0.046 0.000 0.980 270 V HN 0.541 nan 8.190 nan 0.000 0.481 271 F N 1.891 121.839 119.950 -0.004 0.000 2.588 271 F HA 0.808 5.335 4.527 0.000 0.000 0.314 271 F C -0.376 175.436 175.800 0.020 0.000 1.069 271 F CA -1.215 56.778 58.000 -0.012 0.000 0.931 271 F CB 1.274 40.255 39.000 -0.032 0.000 1.260 271 F HN 0.293 nan 8.300 nan 0.000 0.465 272 E N 1.327 121.650 120.200 0.205 0.000 2.283 272 E HA 0.560 4.910 4.350 0.000 0.000 0.271 272 E C 0.625 177.378 176.600 0.255 0.000 1.031 272 E CA 0.488 56.971 56.400 0.137 0.000 0.868 272 E CB 1.211 30.956 29.700 0.075 0.000 1.094 272 E HN 1.134 nan 8.360 nan 0.000 0.401 273 G N 2.164 111.069 108.800 0.175 0.000 2.562 273 G HA2 -0.307 3.653 3.960 0.000 0.000 0.250 273 G HA3 -0.307 3.653 3.960 0.000 0.000 0.250 273 G C -0.183 174.885 174.900 0.280 0.000 1.269 273 G CA 0.150 45.357 45.100 0.178 0.000 0.919 273 G HN 0.522 nan 8.290 nan 0.000 0.574 274 K N -0.116 120.329 120.400 0.075 0.000 2.298 274 K HA 0.421 4.741 4.320 0.000 0.000 0.280 274 K C 0.276 176.786 176.600 -0.150 0.000 1.032 274 K CA -0.573 55.615 56.287 -0.165 0.000 0.958 274 K CB 0.418 32.470 32.500 -0.746 0.000 0.978 274 K HN 0.638 nan 8.250 nan 0.000 0.472 275 Y N 4.168 124.275 120.300 -0.322 0.000 2.610 275 Y HA 0.119 4.669 4.550 0.000 0.000 0.332 275 Y C -0.520 175.055 175.900 -0.542 0.000 1.201 275 Y CA -0.186 57.412 58.100 -0.838 0.000 1.465 275 Y CB 0.570 38.420 38.460 -1.016 0.000 1.283 275 Y HN 0.255 nan 8.280 nan 0.000 0.563 276 V N 5.510 124.739 119.914 -1.141 0.000 2.459 276 V HA 0.191 4.311 4.120 0.000 0.000 0.295 276 V C -0.292 175.156 176.094 -1.077 0.000 1.029 276 V CA -1.510 60.316 62.300 -0.791 0.000 0.874 276 V CB 1.125 32.669 31.823 -0.466 0.000 0.985 276 V HN 1.023 nan 8.190 nan 0.000 0.438 277 W N 4.829 125.752 121.300 -0.629 0.000 2.476 277 W HA 0.070 4.730 4.660 0.000 0.000 0.338 277 W C -0.834 175.525 176.519 -0.268 0.000 1.328 277 W CA 0.780 57.950 57.345 -0.291 0.000 1.300 277 W CB 0.531 29.963 29.460 -0.047 0.000 1.252 277 W HN 0.918 nan 8.180 nan 0.000 0.568 278 D N 5.403 125.254 120.400 -0.914 0.000 2.620 278 D HA 0.031 4.671 4.640 0.000 0.000 0.252 278 D C 1.063 176.783 176.300 -0.966 0.000 1.207 278 D CA -0.269 53.287 54.000 -0.741 0.000 0.884 278 D CB 1.148 41.732 40.800 -0.361 0.000 1.262 278 D HN 0.637 nan 8.370 nan 0.000 0.552 279 E N 2.056 121.733 120.200 -0.871 0.000 2.338 279 E HA -0.138 4.212 4.350 0.000 0.000 0.197 279 E C 0.140 176.560 176.600 -0.300 0.000 1.007 279 E CA 0.798 56.842 56.400 -0.594 0.000 0.849 279 E CB 0.229 29.849 29.700 -0.133 0.000 0.774 279 E HN 0.244 nan 8.360 nan 0.000 0.506 280 D N -0.241 120.020 120.400 -0.232 0.000 2.333 280 D HA -0.020 4.620 4.640 0.000 0.000 0.208 280 D C -0.312 175.733 176.300 -0.425 0.000 0.984 280 D CA 0.647 54.507 54.000 -0.233 0.000 0.873 280 D CB 0.220 40.932 40.800 -0.145 0.000 0.935 280 D HN 0.291 nan 8.370 nan 0.000 0.521 281 Y N 0.190 120.386 120.300 -0.173 0.000 2.511 281 Y HA 0.233 4.783 4.550 0.000 0.000 0.356 281 Y C -1.787 174.091 175.900 -0.036 0.000 1.002 281 Y CA -1.571 56.486 58.100 -0.071 0.000 1.127 281 Y CB 1.679 40.120 38.460 -0.032 0.000 1.137 281 Y HN -0.089 nan 8.280 nan 0.000 0.652 282 P HA 0.040 nan 4.420 nan 0.000 0.251 282 P C -0.132 177.307 177.300 0.232 0.000 1.223 282 P CA 0.772 63.872 63.100 -0.000 0.000 0.796 282 P CB 1.008 32.725 31.700 0.030 0.000 1.068 283 L N 1.355 122.692 121.223 0.190 0.000 2.334 283 L HA 0.506 4.846 4.340 0.000 0.000 0.276 283 L C 0.533 177.635 176.870 0.387 0.000 1.014 283 L CA -0.874 54.062 54.840 0.160 0.000 0.815 283 L CB 1.419 43.335 42.059 -0.238 0.000 1.268 283 L HN 0.133 nan 8.230 nan 0.000 0.428 284 H N 1.907 121.154 119.070 0.295 0.000 3.017 284 H HA 0.555 5.111 4.556 0.000 0.000 0.346 284 H C -1.768 173.852 175.328 0.487 0.000 1.286 284 H CA -0.944 55.318 56.048 0.356 0.000 1.120 284 H CB 1.942 31.593 29.762 -0.183 0.000 1.860 284 H HN 0.457 nan 8.280 nan 0.000 0.542 285 I N 1.994 122.872 120.570 0.513 0.000 2.406 285 I HA 0.144 4.314 4.170 0.000 0.000 0.290 285 I C -0.530 175.837 176.117 0.417 0.000 0.999 285 I CA -0.588 60.918 61.300 0.344 0.000 1.124 285 I CB 2.035 40.295 38.000 0.434 0.000 1.289 285 I HN 0.465 nan 8.210 nan 0.000 0.441 286 Q N 5.692 125.682 119.800 0.315 0.000 2.316 286 Q HA 0.260 4.600 4.340 0.000 0.000 0.264 286 Q C -0.865 175.148 176.000 0.021 0.000 0.987 286 Q CA -0.463 55.522 55.803 0.303 0.000 0.852 286 Q CB 1.100 30.112 28.738 0.456 0.000 1.287 286 Q HN 0.594 nan 8.270 nan 0.000 0.448 287 H N 5.289 124.076 119.070 -0.472 0.000 2.782 287 H HA 0.389 4.945 4.556 0.000 0.000 0.285 287 H C -0.945 174.107 175.328 -0.459 0.000 1.093 287 H CA -0.453 55.013 56.048 -0.971 0.000 1.410 287 H CB 0.526 29.177 29.762 -1.852 0.000 1.439 287 H HN 0.679 nan 8.280 nan 0.000 0.469 288 I N 5.046 125.512 120.570 -0.173 0.000 2.797 288 I HA 0.455 4.625 4.170 0.000 0.000 0.307 288 I C -0.983 175.015 176.117 -0.198 0.000 1.033 288 I CA -1.075 60.083 61.300 -0.237 0.000 1.071 288 I CB 1.621 39.513 38.000 -0.180 0.000 1.255 288 I HN 0.640 nan 8.210 nan 0.000 0.445 289 R N 4.969 125.326 120.500 -0.238 0.000 2.604 289 R HA 0.673 5.014 4.340 0.000 0.000 0.281 289 R C -1.640 174.591 176.300 -0.116 0.000 1.020 289 R CA -0.339 55.681 56.100 -0.133 0.000 0.899 289 R CB 1.883 32.099 30.300 -0.139 0.000 1.205 289 R HN 0.927 nan 8.270 nan 0.000 0.450 290 C N -0.160 119.119 119.300 -0.035 0.000 3.037 290 C HA 0.458 4.918 4.460 0.000 0.000 0.335 290 C C -1.311 173.706 174.990 0.044 0.000 1.333 290 C CA -0.990 58.028 59.018 -0.000 0.000 1.211 290 C CB 1.269 29.009 27.740 0.001 0.000 1.377 290 C HN 0.880 nan 8.230 nan 0.000 0.451 291 E N 0.045 120.276 120.200 0.052 0.000 2.264 291 E HA 0.904 5.254 4.350 0.000 0.000 0.260 291 E C -1.185 175.523 176.600 0.180 0.000 0.961 291 E CA -0.362 56.011 56.400 -0.045 0.000 0.834 291 E CB 2.170 31.807 29.700 -0.106 0.000 1.230 291 E HN 0.768 nan 8.360 nan 0.000 0.412 292 F N -1.644 118.378 119.950 0.119 0.000 2.703 292 F HA 0.546 5.073 4.527 0.000 0.000 0.308 292 F C -1.239 174.710 175.800 0.247 0.000 1.126 292 F CA -1.117 57.004 58.000 0.201 0.000 0.959 292 F CB 1.226 40.220 39.000 -0.010 0.000 1.297 292 F HN 0.065 nan 8.300 nan 0.000 0.441 293 E N 2.154 122.716 120.200 0.603 0.000 2.234 293 E HA 0.374 4.724 4.350 0.000 0.000 0.266 293 E C -1.335 175.575 176.600 0.516 0.000 0.877 293 E CA -0.996 55.691 56.400 0.478 0.000 0.758 293 E CB 2.972 32.869 29.700 0.329 0.000 1.170 293 E HN 0.811 nan 8.360 nan 0.000 0.415 294 L N 2.506 123.993 121.223 0.440 0.000 2.499 294 L HA 0.037 4.377 4.340 0.000 0.000 0.273 294 L C 0.210 177.087 176.870 0.012 0.000 1.195 294 L CA 0.594 55.456 54.840 0.036 0.000 0.882 294 L CB 0.135 42.209 42.059 0.025 0.000 1.133 294 L HN 0.311 nan 8.230 nan 0.000 0.483 295 K N 3.697 124.019 120.400 -0.130 0.000 2.258 295 K HA 0.110 4.430 4.320 0.000 0.000 0.264 295 K C -0.120 176.522 176.600 0.070 0.000 1.007 295 K CA -0.312 55.940 56.287 -0.059 0.000 0.941 295 K CB 0.438 32.782 32.500 -0.260 0.000 0.966 295 K HN 0.620 nan 8.250 nan 0.000 0.480 296 E N 0.235 120.487 120.200 0.087 0.000 2.384 296 E HA 0.010 4.361 4.350 0.000 0.000 0.266 296 E C 0.478 177.075 176.600 -0.006 0.000 1.012 296 E CA 0.698 57.136 56.400 0.063 0.000 0.901 296 E CB 0.314 30.041 29.700 0.046 0.000 0.967 296 E HN 0.751 nan 8.360 nan 0.000 0.435 297 G N 3.053 111.774 108.800 -0.132 0.000 2.143 297 G HA2 -0.294 3.666 3.960 0.000 0.000 0.248 297 G HA3 -0.294 3.666 3.960 0.000 0.000 0.248 297 G C -0.688 173.440 174.900 -1.288 0.000 0.991 297 G CA 0.354 45.077 45.100 -0.627 0.000 0.689 297 G HN 0.485 nan 8.290 nan 0.000 0.522 298 Y N -0.784 119.154 120.300 -0.603 0.000 2.468 298 Y HA 0.656 5.206 4.550 0.000 0.000 0.342 298 Y C 1.045 176.851 175.900 -0.157 0.000 1.021 298 Y CA -1.188 56.629 58.100 -0.471 0.000 1.079 298 Y CB 1.273 39.491 38.460 -0.404 0.000 1.226 298 Y HN 0.106 nan 8.280 nan 0.000 0.460 299 I N 5.243 125.878 120.570 0.108 0.000 2.496 299 I HA 0.165 4.335 4.170 0.000 0.000 0.285 299 I C -2.260 173.695 176.117 -0.269 0.000 1.080 299 I CA -1.842 59.350 61.300 -0.180 0.000 1.404 299 I CB 0.767 38.555 38.000 -0.354 0.000 1.403 299 I HN 0.289 nan 8.210 nan 0.000 0.539 300 P HA 0.119 nan 4.420 nan 0.000 0.271 300 P C -0.025 177.191 177.300 -0.140 0.000 1.216 300 P CA -0.033 62.982 63.100 -0.142 0.000 0.776 300 P CB 0.947 32.703 31.700 0.094 0.000 0.881 301 T N 1.487 116.115 114.554 0.124 0.000 2.987 301 T HA 0.254 4.604 4.350 0.000 0.000 0.248 301 T C 0.823 175.701 174.700 0.297 0.000 0.997 301 T CA 0.146 62.272 62.100 0.043 0.000 1.013 301 T CB 0.005 68.781 68.868 -0.152 0.000 1.077 301 T HN 0.235 nan 8.240 nan 0.000 0.483 302 I N 1.889 122.589 120.570 0.217 0.000 2.428 302 I HA 0.389 4.559 4.170 0.000 0.000 0.289 302 I C -0.007 176.180 176.117 0.117 0.000 1.019 302 I CA -0.287 61.005 61.300 -0.012 0.000 1.351 302 I CB 1.130 38.793 38.000 -0.562 0.000 1.412 302 I HN 0.020 nan 8.210 nan 0.000 0.513 303 Q N 5.913 125.739 119.800 0.044 0.000 2.285 303 Q HA 0.567 4.907 4.340 0.000 0.000 0.269 303 Q C -1.451 174.568 176.000 0.033 0.000 1.030 303 Q CA -0.632 55.152 55.803 -0.032 0.000 0.788 303 Q CB 2.454 31.080 28.738 -0.187 0.000 1.266 303 Q HN 0.557 nan 8.270 nan 0.000 0.438 304 I N 3.356 123.972 120.570 0.076 0.000 2.359 304 I HA 0.263 4.433 4.170 0.000 0.000 0.284 304 I C 0.456 176.681 176.117 0.179 0.000 1.018 304 I CA -0.477 60.900 61.300 0.127 0.000 1.173 304 I CB 1.262 39.363 38.000 0.167 0.000 1.326 304 I HN 0.508 nan 8.210 nan 0.000 0.462 305 K N 4.630 125.129 120.400 0.165 0.000 1.980 305 K HA 0.018 4.338 4.320 0.000 0.000 0.208 305 K C 0.578 177.276 176.600 0.164 0.000 1.043 305 K CA 1.051 57.463 56.287 0.209 0.000 0.938 305 K CB 0.023 32.605 32.500 0.136 0.000 0.724 305 K HN 0.557 nan 8.250 nan 0.000 0.438 306 R N 0.888 121.432 120.500 0.073 0.000 2.235 306 R HA 0.340 4.680 4.340 0.000 0.000 0.338 306 R C -0.751 175.563 176.300 0.024 0.000 1.087 306 R CA -0.235 55.862 56.100 -0.004 0.000 0.948 306 R CB 1.204 31.485 30.300 -0.032 0.000 1.099 306 R HN -0.068 nan 8.270 nan 0.000 0.483 307 S N 1.600 117.313 115.700 0.022 0.000 2.547 307 S HA 0.282 4.752 4.470 0.000 0.000 0.270 307 S C 0.455 175.008 174.600 -0.077 0.000 1.150 307 S CA -1.011 57.215 58.200 0.043 0.000 0.850 307 S CB 1.433 64.742 63.200 0.182 0.000 1.118 307 S HN 0.779 nan 8.310 nan 0.000 0.461 308 R N 0.895 121.211 120.500 -0.307 0.000 2.115 308 R HA 0.018 4.358 4.340 0.000 0.000 0.230 308 R C -0.145 175.751 176.300 -0.675 0.000 1.111 308 R CA 1.429 57.118 56.100 -0.684 0.000 0.976 308 R CB -0.279 29.236 30.300 -1.308 0.000 0.870 308 R HN 0.584 nan 8.270 nan 0.000 0.445 309 F N 0.134 120.141 119.950 0.096 0.000 2.664 309 F HA 0.227 4.754 4.527 0.000 0.000 0.322 309 F C -0.309 175.567 175.800 0.126 0.000 1.324 309 F CA -1.458 56.595 58.000 0.088 0.000 1.154 309 F CB -0.099 38.925 39.000 0.040 0.000 1.236 309 F HN -0.063 nan 8.300 nan 0.000 0.532 310 Y N 1.033 121.381 120.300 0.081 0.000 2.334 310 Y HA 0.570 5.120 4.550 0.000 0.000 0.328 310 Y C 0.124 176.062 175.900 0.063 0.000 1.130 310 Y CA -0.762 57.378 58.100 0.066 0.000 1.163 310 Y CB 1.175 39.646 38.460 0.018 0.000 1.207 310 Y HN 0.233 nan 8.280 nan 0.000 0.471 311 K N 3.948 124.028 120.400 -0.533 0.000 3.209 311 K HA 0.181 4.501 4.320 0.000 0.000 0.202 311 K C 0.793 177.048 176.600 -0.575 0.000 1.109 311 K CA 0.090 55.921 56.287 -0.760 0.000 0.968 311 K CB 0.387 32.708 32.500 -0.298 0.000 0.732 311 K HN 1.114 nan 8.250 nan 0.000 0.450 312 G N 0.793 109.239 108.800 -0.590 0.000 2.736 312 G HA2 -0.226 3.734 3.960 0.000 0.000 0.206 312 G HA3 -0.226 3.734 3.960 0.000 0.000 0.206 312 G C 1.010 175.857 174.900 -0.089 0.000 1.158 312 G CA 0.535 45.584 45.100 -0.086 0.000 0.801 312 G HN 0.248 nan 8.290 nan 0.000 0.528 313 N N 0.275 118.882 118.700 -0.155 0.000 2.336 313 N HA 0.038 4.778 4.740 0.000 0.000 0.177 313 N C 1.155 176.575 175.510 -0.149 0.000 1.018 313 N CA 0.484 53.473 53.050 -0.102 0.000 0.878 313 N CB 0.182 38.641 38.487 -0.048 0.000 0.997 313 N HN 0.760 nan 8.380 nan 0.000 0.433 314 E N -0.581 119.542 120.200 -0.128 0.000 2.242 314 E HA 0.130 4.480 4.350 0.000 0.000 0.275 314 E C -0.995 175.551 176.600 -0.090 0.000 1.002 314 E CA -0.666 55.712 56.400 -0.036 0.000 0.841 314 E CB 0.578 30.312 29.700 0.057 0.000 1.109 314 E HN 0.049 nan 8.360 nan 0.000 0.394 315 Y N 1.857 122.270 120.300 0.187 0.000 2.359 315 Y HA 0.174 4.724 4.550 0.000 0.000 0.334 315 Y C 0.219 176.251 175.900 0.220 0.000 1.058 315 Y CA -0.475 57.737 58.100 0.187 0.000 1.244 315 Y CB 0.684 39.243 38.460 0.166 0.000 1.187 315 Y HN 0.332 nan 8.280 nan 0.000 0.510 316 L N 4.287 125.718 121.223 0.347 0.000 2.371 316 L HA 0.197 4.537 4.340 0.000 0.000 0.272 316 L C 1.441 178.600 176.870 0.482 0.000 1.124 316 L CA -0.313 54.747 54.840 0.367 0.000 0.816 316 L CB 0.963 43.255 42.059 0.388 0.000 1.129 316 L HN 0.661 nan 8.230 nan 0.000 0.448 317 K N 0.851 121.495 120.400 0.407 0.000 2.323 317 K HA 0.080 4.400 4.320 0.000 0.000 0.197 317 K C 0.287 177.157 176.600 0.450 0.000 1.043 317 K CA 0.335 56.856 56.287 0.391 0.000 0.997 317 K CB 0.594 33.251 32.500 0.261 0.000 0.807 317 K HN 0.642 nan 8.250 nan 0.000 0.497 318 S N -1.844 114.089 115.700 0.388 0.000 2.587 318 S HA 0.222 4.692 4.470 0.000 0.000 0.269 318 S C 0.063 174.470 174.600 -0.321 0.000 1.154 318 S CA -0.548 57.710 58.200 0.096 0.000 0.824 318 S CB 1.462 64.680 63.200 0.030 0.000 1.118 318 S HN 0.021 nan 8.310 nan 0.000 0.462 319 S N 0.984 116.210 115.700 -0.790 0.000 2.489 319 S HA 0.248 4.719 4.470 0.000 0.000 0.228 319 S C 1.664 176.038 174.600 -0.377 0.000 0.995 319 S CA 0.831 58.533 58.200 -0.831 0.000 0.934 319 S CB -0.438 62.283 63.200 -0.798 0.000 0.771 319 S HN 1.880 nan 8.310 nan 0.000 0.522 320 G N 0.729 109.376 108.800 -0.255 0.000 2.184 320 G HA2 -0.170 3.790 3.960 0.000 0.000 0.264 320 G HA3 -0.170 3.790 3.960 0.000 0.000 0.264 320 G C 0.897 175.673 174.900 -0.206 0.000 0.975 320 G CA 0.320 45.317 45.100 -0.172 0.000 0.642 320 G HN 1.495 nan 8.290 nan 0.000 0.536 321 G N -1.321 107.326 108.800 -0.254 0.000 2.141 321 G HA2 0.054 4.014 3.960 0.000 0.000 0.231 321 G HA3 0.054 4.014 3.960 0.000 0.000 0.231 321 G C -0.130 174.597 174.900 -0.289 0.000 0.984 321 G CA 1.106 46.062 45.100 -0.240 0.000 0.660 321 G HN 1.469 nan 8.290 nan 0.000 0.525 322 E N -0.608 119.374 120.200 -0.364 0.000 2.343 322 E HA 0.702 5.053 4.350 0.000 0.000 0.270 322 E C 0.249 176.663 176.600 -0.310 0.000 0.895 322 E CA -0.973 55.158 56.400 -0.450 0.000 0.767 322 E CB 1.124 30.262 29.700 -0.936 0.000 1.248 322 E HN 0.242 nan 8.360 nan 0.000 0.440 323 I N 2.666 123.111 120.570 -0.209 0.000 2.452 323 I HA 0.314 4.484 4.170 0.000 0.000 0.287 323 I C 0.314 176.426 176.117 -0.009 0.000 1.079 323 I CA -0.403 60.839 61.300 -0.097 0.000 1.387 323 I CB 0.884 38.851 38.000 -0.055 0.000 1.404 323 I HN 0.479 nan 8.210 nan 0.000 0.522 324 A N 5.982 128.815 122.820 0.022 0.000 2.371 324 A HA 0.192 4.512 4.320 0.000 0.000 0.257 324 A C -0.132 177.515 177.584 0.104 0.000 1.089 324 A CA -0.276 51.837 52.037 0.126 0.000 0.794 324 A CB 0.339 19.513 19.000 0.290 0.000 1.029 324 A HN 0.782 nan 8.150 nan 0.000 0.488 325 D N 2.543 123.015 120.400 0.120 0.000 2.440 325 D HA 0.504 5.144 4.640 0.000 0.000 0.252 325 D C -1.272 175.098 176.300 0.117 0.000 1.180 325 D CA -0.047 54.022 54.000 0.115 0.000 0.894 325 D CB 0.513 41.394 40.800 0.134 0.000 1.111 325 D HN 0.473 nan 8.370 nan 0.000 0.544 326 L N 1.960 123.238 121.223 0.092 0.000 2.354 326 L HA 0.583 4.924 4.340 0.000 0.000 0.269 326 L C -0.911 175.992 176.870 0.054 0.000 1.005 326 L CA -1.079 53.817 54.840 0.093 0.000 0.819 326 L CB 2.122 44.209 42.059 0.048 0.000 1.311 326 L HN 0.203 nan 8.230 nan 0.000 0.423 327 W N 3.378 124.681 121.300 0.004 0.000 2.329 327 W HA 0.681 5.341 4.660 0.000 0.000 0.312 327 W C -0.817 175.712 176.519 0.017 0.000 1.054 327 W CA -0.100 57.264 57.345 0.031 0.000 1.245 327 W CB 1.230 30.709 29.460 0.032 0.000 1.255 327 W HN 0.171 nan 8.180 nan 0.000 0.436 328 L N 3.742 125.068 121.223 0.170 0.000 2.365 328 L HA 0.472 4.812 4.340 0.000 0.000 0.273 328 L C 0.645 177.491 176.870 -0.040 0.000 1.000 328 L CA -1.022 53.840 54.840 0.037 0.000 0.819 328 L CB 1.884 43.939 42.059 -0.007 0.000 1.284 328 L HN 0.404 nan 8.230 nan 0.000 0.418 329 S N 0.339 115.925 115.700 -0.190 0.000 2.579 329 S HA 0.031 4.501 4.470 0.000 0.000 0.275 329 S C 0.918 175.346 174.600 -0.286 0.000 1.345 329 S CA 0.034 58.013 58.200 -0.368 0.000 1.031 329 S CB 0.762 63.497 63.200 -0.776 0.000 0.892 329 S HN 0.803 nan 8.310 nan 0.000 0.529 330 N N 1.973 120.497 118.700 -0.294 0.000 2.223 330 N HA -0.153 4.587 4.740 0.000 0.000 0.185 330 N C 1.257 176.649 175.510 -0.197 0.000 1.016 330 N CA 1.414 54.280 53.050 -0.306 0.000 0.863 330 N CB -0.769 37.497 38.487 -0.368 0.000 0.983 330 N HN 0.381 nan 8.380 nan 0.000 0.429 331 V N 1.313 121.064 119.914 -0.272 0.000 2.282 331 V HA -0.275 3.845 4.120 0.000 0.000 0.249 331 V C 1.936 177.847 176.094 -0.305 0.000 1.057 331 V CA 2.189 64.207 62.300 -0.471 0.000 1.032 331 V CB -0.654 30.650 31.823 -0.865 0.000 0.645 331 V HN 0.390 nan 8.190 nan 0.000 0.447 332 D N -0.275 119.969 120.400 -0.260 0.000 2.097 332 D HA -0.139 4.501 4.640 0.000 0.000 0.197 332 D C 2.071 178.303 176.300 -0.113 0.000 0.984 332 D CA 1.277 55.174 54.000 -0.171 0.000 0.826 332 D CB -0.189 40.515 40.800 -0.161 0.000 0.973 332 D HN 0.336 nan 8.370 nan 0.000 0.460 333 L N 1.729 122.892 121.223 -0.101 0.000 2.012 333 L HA -0.180 4.160 4.340 0.000 0.000 0.210 333 L C 2.023 178.888 176.870 -0.009 0.000 1.073 333 L CA 1.808 56.624 54.840 -0.040 0.000 0.748 333 L CB -0.635 41.425 42.059 0.001 0.000 0.891 333 L HN -0.079 nan 8.230 nan 0.000 0.431 334 E N -0.893 119.296 120.200 -0.018 0.000 2.085 334 E HA -0.269 4.081 4.350 0.000 0.000 0.194 334 E C 2.106 178.723 176.600 0.030 0.000 0.994 334 E CA 1.512 57.917 56.400 0.009 0.000 0.801 334 E CB -0.314 29.378 29.700 -0.014 0.000 0.743 334 E HN 0.354 nan 8.360 nan 0.000 0.453 335 L N 0.464 121.699 121.223 0.020 0.000 2.056 335 L HA -0.113 4.227 4.340 0.000 0.000 0.207 335 L C 2.207 179.127 176.870 0.084 0.000 1.078 335 L CA 1.615 56.496 54.840 0.069 0.000 0.749 335 L CB -0.378 41.685 42.059 0.006 0.000 0.901 335 L HN 0.216 nan 8.230 nan 0.000 0.433 336 M N -1.025 118.594 119.600 0.032 0.000 2.086 336 M HA -0.269 4.211 4.480 0.000 0.000 0.261 336 M C 2.161 178.540 176.300 0.132 0.000 1.067 336 M CA 1.776 57.130 55.300 0.089 0.000 1.116 336 M CB -0.132 32.435 32.600 -0.056 0.000 1.348 336 M HN 0.131 nan 8.290 nan 0.000 0.407 337 K N -0.121 120.312 120.400 0.054 0.000 2.103 337 K HA -0.241 4.079 4.320 0.000 0.000 0.207 337 K C 1.902 178.485 176.600 -0.029 0.000 1.048 337 K CA 1.885 58.188 56.287 0.025 0.000 0.930 337 K CB -0.252 32.262 32.500 0.024 0.000 0.716 337 K HN 0.523 nan 8.250 nan 0.000 0.444 338 E N 0.100 120.283 120.200 -0.028 0.000 2.072 338 E HA -0.160 4.190 4.350 0.000 0.000 0.191 338 E C 1.748 178.042 176.600 -0.510 0.000 0.985 338 E CA 0.967 57.268 56.400 -0.164 0.000 0.801 338 E CB 0.184 29.857 29.700 -0.046 0.000 0.750 338 E HN 0.424 nan 8.360 nan 0.000 0.452 339 H N -2.066 116.723 119.070 -0.468 0.000 2.547 339 H HA 0.062 4.618 4.556 0.000 0.000 0.272 339 H C -0.119 174.745 175.328 -0.774 0.000 0.971 339 H CA 0.429 55.999 56.048 -0.797 0.000 1.245 339 H CB 0.561 29.988 29.762 -0.558 0.000 1.440 339 H HN 0.098 nan 8.280 nan 0.000 0.540 340 Y N 0.529 120.724 120.300 -0.175 0.000 2.524 340 Y HA 0.189 4.739 4.550 0.000 0.000 0.344 340 Y C -0.059 175.794 175.900 -0.077 0.000 1.012 340 Y CA -1.226 56.828 58.100 -0.076 0.000 1.068 340 Y CB 1.373 39.804 38.460 -0.048 0.000 1.249 340 Y HN -0.098 nan 8.280 nan 0.000 0.468 341 D N 2.873 123.376 120.400 0.172 0.000 2.316 341 D HA 0.279 4.919 4.640 0.000 0.000 0.245 341 D C -0.645 175.678 176.300 0.038 0.000 1.171 341 D CA 0.099 54.109 54.000 0.017 0.000 0.856 341 D CB 0.904 41.725 40.800 0.034 0.000 1.090 341 D HN 0.349 nan 8.370 nan 0.000 0.476 342 L N 2.936 124.096 121.223 -0.106 0.000 2.307 342 L HA 0.363 4.703 4.340 0.000 0.000 0.282 342 L C -0.532 176.193 176.870 -0.241 0.000 1.051 342 L CA -0.743 54.077 54.840 -0.033 0.000 0.804 342 L CB 0.472 42.529 42.059 -0.004 0.000 1.197 342 L HN 0.262 nan 8.230 nan 0.000 0.431 343 Y N 0.403 120.731 120.300 0.046 0.000 2.499 343 Y HA 0.247 4.797 4.550 0.000 0.000 0.347 343 Y C 0.474 176.366 175.900 -0.013 0.000 0.987 343 Y CA -1.290 56.816 58.100 0.011 0.000 1.044 343 Y CB 1.382 39.840 38.460 -0.004 0.000 1.245 343 Y HN 0.619 nan 8.280 nan 0.000 0.461 344 N N -0.936 117.842 118.700 0.130 0.000 2.716 344 N HA -0.171 4.569 4.740 0.000 0.000 0.250 344 N C -1.236 174.269 175.510 -0.007 0.000 1.033 344 N CA 0.174 53.255 53.050 0.052 0.000 0.727 344 N CB -1.053 37.456 38.487 0.038 0.000 0.950 344 N HN 0.215 nan 8.380 nan 0.000 0.541 345 V N 0.303 120.195 119.914 -0.036 0.000 2.599 345 V HA 0.023 4.143 4.120 0.000 0.000 0.300 345 V C 0.843 176.812 176.094 -0.209 0.000 1.034 345 V CA 0.630 62.829 62.300 -0.168 0.000 1.115 345 V CB 0.977 32.672 31.823 -0.214 0.000 0.934 345 V HN 0.204 nan 8.190 nan 0.000 0.485 346 E N 3.467 123.481 120.200 -0.309 0.000 2.218 346 E HA 0.400 4.750 4.350 0.000 0.000 0.263 346 E C -1.709 174.681 176.600 -0.350 0.000 0.879 346 E CA -0.638 55.629 56.400 -0.222 0.000 0.762 346 E CB 1.928 31.545 29.700 -0.139 0.000 1.166 346 E HN 0.657 nan 8.360 nan 0.000 0.415 347 Y N 2.909 123.174 120.300 -0.059 0.000 2.434 347 Y HA 0.174 4.724 4.550 0.000 0.000 0.341 347 Y C 0.883 176.718 175.900 -0.109 0.000 0.965 347 Y CA -0.393 57.670 58.100 -0.062 0.000 1.205 347 Y CB 0.352 38.828 38.460 0.027 0.000 1.121 347 Y HN 0.530 nan 8.280 nan 0.000 0.507 348 I N 1.076 121.555 120.570 -0.153 0.000 2.206 348 I HA -0.076 4.094 4.170 0.000 0.000 0.239 348 I C 0.963 177.017 176.117 -0.106 0.000 1.078 348 I CA 1.022 62.190 61.300 -0.221 0.000 1.367 348 I CB -0.182 37.483 38.000 -0.559 0.000 1.078 348 I HN 0.576 nan 8.210 nan 0.000 0.413 349 S N -1.741 113.870 115.700 -0.148 0.000 2.656 349 S HA 0.770 5.240 4.470 0.000 0.000 0.265 349 S C -0.615 173.773 174.600 -0.352 0.000 1.132 349 S CA -0.213 57.883 58.200 -0.173 0.000 0.819 349 S CB 0.931 64.061 63.200 -0.115 0.000 1.119 349 S HN 0.515 nan 8.310 nan 0.000 0.476 350 G N -0.379 107.893 108.800 -0.880 0.000 2.619 350 G HA2 0.643 4.603 3.960 0.000 0.000 0.305 350 G HA3 0.643 4.603 3.960 0.000 0.000 0.305 350 G C -2.305 172.036 174.900 -0.931 0.000 1.330 350 G CA -0.786 43.783 45.100 -0.885 0.000 0.789 350 G HN 1.006 nan 8.290 nan 0.000 0.487 351 L N 0.321 121.408 121.223 -0.228 0.000 2.431 351 L HA 0.566 4.906 4.340 0.000 0.000 0.266 351 L C -0.337 176.665 176.870 0.219 0.000 0.978 351 L CA -0.915 53.892 54.840 -0.054 0.000 0.822 351 L CB 2.634 44.661 42.059 -0.053 0.000 1.310 351 L HN 0.773 nan 8.230 nan 0.000 0.409 352 K N 1.404 121.867 120.400 0.105 0.000 2.267 352 K HA 0.817 5.137 4.320 0.000 0.000 0.246 352 K C -1.528 174.975 176.600 -0.162 0.000 0.954 352 K CA -0.656 55.732 56.287 0.168 0.000 0.824 352 K CB 2.197 34.946 32.500 0.414 0.000 1.167 352 K HN 0.191 nan 8.250 nan 0.000 0.431 353 F N 0.705 120.895 119.950 0.400 0.000 2.563 353 F HA 0.391 4.918 4.527 0.000 0.000 0.316 353 F C 0.078 175.913 175.800 0.058 0.000 1.076 353 F CA -1.112 57.059 58.000 0.285 0.000 0.921 353 F CB 2.007 41.092 39.000 0.143 0.000 1.209 353 F HN 0.287 nan 8.300 nan 0.000 0.462 354 K N 1.615 121.934 120.400 -0.135 0.000 2.414 354 K HA 0.619 4.939 4.320 0.000 0.000 0.272 354 K C -0.466 175.947 176.600 -0.310 0.000 0.993 354 K CA -0.219 55.726 56.287 -0.570 0.000 0.964 354 K CB 0.712 32.570 32.500 -1.070 0.000 0.925 354 K HN 0.714 nan 8.250 nan 0.000 0.487 355 A N 1.356 124.133 122.820 -0.071 0.000 2.539 355 A HA 0.643 4.963 4.320 0.000 0.000 0.296 355 A C -0.680 177.054 177.584 0.249 0.000 1.073 355 A CA -0.524 51.599 52.037 0.142 0.000 0.700 355 A CB 2.320 21.351 19.000 0.052 0.000 1.296 355 A HN 0.627 nan 8.150 nan 0.000 0.405 356 T N -1.283 113.393 114.554 0.203 0.000 2.671 356 T HA 0.623 4.974 4.350 0.000 0.000 0.300 356 T C 0.633 175.344 174.700 0.019 0.000 1.238 356 T CA 0.636 62.778 62.100 0.071 0.000 1.020 356 T CB 1.257 70.095 68.868 -0.051 0.000 1.503 356 T HN 1.446 nan 8.240 nan 0.000 0.497 357 T N -2.159 112.376 114.554 -0.031 0.000 2.958 357 T HA 0.295 4.645 4.350 0.000 0.000 0.256 357 T C 1.948 176.600 174.700 -0.080 0.000 0.983 357 T CA 0.903 62.973 62.100 -0.050 0.000 0.924 357 T CB -0.210 68.617 68.868 -0.069 0.000 1.136 357 T HN 0.669 nan 8.240 nan 0.000 0.506 358 G N 1.956 110.695 108.800 -0.101 0.000 2.443 358 G HA2 0.032 3.992 3.960 0.000 0.000 0.219 358 G HA3 0.032 3.992 3.960 0.000 0.000 0.219 358 G C 1.395 176.236 174.900 -0.098 0.000 1.131 358 G CA 0.471 45.502 45.100 -0.115 0.000 0.775 358 G HN 0.469 nan 8.290 nan 0.000 0.547 359 L N -0.932 120.206 121.223 -0.141 0.000 2.082 359 L HA -0.220 4.121 4.340 0.000 0.000 0.223 359 L C 2.283 179.063 176.870 -0.150 0.000 1.086 359 L CA 1.568 56.258 54.840 -0.250 0.000 0.793 359 L CB -0.332 41.461 42.059 -0.443 0.000 0.896 359 L HN 0.294 nan 8.230 nan 0.000 0.441 360 F N -1.622 118.426 119.950 0.164 0.000 2.678 360 F HA 0.077 4.605 4.527 0.000 0.000 0.305 360 F C 2.081 178.074 175.800 0.320 0.000 1.090 360 F CA -0.199 57.966 58.000 0.275 0.000 1.272 360 F CB 0.083 39.168 39.000 0.140 0.000 1.060 360 F HN -0.143 nan 8.300 nan 0.000 0.576 361 K N 0.494 121.050 120.400 0.260 0.000 2.057 361 K HA -0.139 4.181 4.320 0.000 0.000 0.206 361 K C 1.323 178.128 176.600 0.341 0.000 1.050 361 K CA 1.543 57.928 56.287 0.164 0.000 0.935 361 K CB -0.173 32.221 32.500 -0.176 0.000 0.715 361 K HN 0.210 nan 8.250 nan 0.000 0.439 362 D N 0.647 121.217 120.400 0.283 0.000 2.097 362 D HA -0.184 4.456 4.640 0.000 0.000 0.195 362 D C 1.793 178.301 176.300 0.346 0.000 0.989 362 D CA 1.057 55.208 54.000 0.251 0.000 0.827 362 D CB -0.308 40.602 40.800 0.182 0.000 0.966 362 D HN 0.078 nan 8.370 nan 0.000 0.456 363 F N 1.754 121.936 119.950 0.387 0.000 2.069 363 F HA -0.177 4.350 4.527 0.000 0.000 0.298 363 F C 2.320 178.415 175.800 0.492 0.000 1.113 363 F CA 1.291 59.595 58.000 0.506 0.000 1.214 363 F CB -0.275 39.166 39.000 0.734 0.000 0.978 363 F HN -0.150 nan 8.300 nan 0.000 0.474 364 I N -0.022 120.899 120.570 0.586 0.000 2.252 364 I HA -0.277 3.893 4.170 0.000 0.000 0.245 364 I C 2.042 178.307 176.117 0.246 0.000 1.102 364 I CA 1.357 62.910 61.300 0.423 0.000 1.385 364 I CB -0.682 37.658 38.000 0.566 0.000 1.064 364 I HN 0.120 nan 8.210 nan 0.000 0.414 365 D N 1.175 121.747 120.400 0.286 0.000 2.092 365 D HA -0.241 4.399 4.640 0.000 0.000 0.193 365 D C 2.053 178.394 176.300 0.069 0.000 0.994 365 D CA 1.343 55.443 54.000 0.166 0.000 0.828 365 D CB -0.306 40.597 40.800 0.172 0.000 0.963 365 D HN 0.247 nan 8.370 nan 0.000 0.450 366 K N -0.287 120.101 120.400 -0.021 0.000 2.034 366 K HA -0.196 4.124 4.320 0.000 0.000 0.214 366 K C 2.246 178.662 176.600 -0.307 0.000 1.051 366 K CA 1.573 57.720 56.287 -0.233 0.000 0.931 366 K CB -0.299 31.950 32.500 -0.418 0.000 0.715 366 K HN 0.215 nan 8.250 nan 0.000 0.446 367 W N 0.407 121.641 121.300 -0.111 0.000 2.523 367 W HA -0.008 4.652 4.660 0.000 0.000 0.278 367 W C 2.333 178.825 176.519 -0.046 0.000 1.236 367 W CA 0.820 58.094 57.345 -0.118 0.000 1.306 367 W CB -0.254 29.047 29.460 -0.266 0.000 1.101 367 W HN 0.097 nan 8.180 nan 0.000 0.577 368 T N -0.167 114.483 114.554 0.161 0.000 2.788 368 T HA -0.310 4.040 4.350 0.000 0.000 0.268 368 T C 1.346 176.092 174.700 0.076 0.000 1.044 368 T CA 1.628 63.784 62.100 0.093 0.000 1.139 368 T CB -0.720 68.172 68.868 0.040 0.000 0.867 368 T HN 0.172 nan 8.240 nan 0.000 0.454 369 Y N 1.688 121.968 120.300 -0.035 0.000 2.114 369 Y HA -0.126 4.425 4.550 0.000 0.000 0.284 369 Y C 2.044 177.913 175.900 -0.052 0.000 1.143 369 Y CA 1.006 59.073 58.100 -0.056 0.000 1.135 369 Y CB -0.566 37.842 38.460 -0.086 0.000 0.980 369 Y HN 0.148 nan 8.280 nan 0.000 0.499 370 I N 0.502 121.037 120.570 -0.059 0.000 2.264 370 I HA -0.338 3.832 4.170 0.000 0.000 0.248 370 I C 2.624 178.692 176.117 -0.081 0.000 1.111 370 I CA 1.770 63.005 61.300 -0.108 0.000 1.382 370 I CB -0.485 37.499 38.000 -0.026 0.000 1.060 370 I HN 0.208 nan 8.210 nan 0.000 0.418 371 K N 0.729 121.125 120.400 -0.006 0.000 2.032 371 K HA -0.229 4.091 4.320 0.000 0.000 0.209 371 K C 2.164 178.714 176.600 -0.083 0.000 1.048 371 K CA 2.283 58.560 56.287 -0.016 0.000 0.927 371 K CB -0.161 32.353 32.500 0.022 0.000 0.712 371 K HN 0.474 nan 8.250 nan 0.000 0.441 372 T N -2.339 112.141 114.554 -0.124 0.000 2.896 372 T HA -0.021 4.329 4.350 0.000 0.000 0.263 372 T C 1.913 176.493 174.700 -0.199 0.000 1.050 372 T CA 1.427 63.443 62.100 -0.140 0.000 1.140 372 T CB -0.430 68.367 68.868 -0.118 0.000 0.877 372 T HN 0.126 nan 8.240 nan 0.000 0.457 373 T N 2.084 116.439 114.554 -0.332 0.000 2.867 373 T HA 0.084 4.434 4.350 0.000 0.000 0.268 373 T C 1.180 175.759 174.700 -0.202 0.000 1.057 373 T CA 0.799 62.690 62.100 -0.348 0.000 1.136 373 T CB -0.187 68.320 68.868 -0.602 0.000 0.874 373 T HN 0.402 nan 8.240 nan 0.000 0.466 374 S N 0.209 115.811 115.700 -0.162 0.000 2.758 374 S HA 0.596 5.066 4.470 0.000 0.000 0.292 374 S C -0.250 174.291 174.600 -0.097 0.000 1.131 374 S CA -0.808 57.326 58.200 -0.110 0.000 0.997 374 S CB 1.480 64.629 63.200 -0.085 0.000 1.111 374 S HN 0.144 nan 8.310 nan 0.000 0.552 375 E N -0.783 119.363 120.200 -0.090 0.000 2.429 375 E HA 0.584 4.934 4.350 0.000 0.000 0.276 375 E C 0.341 176.870 176.600 -0.117 0.000 0.953 375 E CA 0.299 56.642 56.400 -0.094 0.000 0.787 375 E CB 1.528 31.183 29.700 -0.074 0.000 1.307 375 E HN 0.802 nan 8.360 nan 0.000 0.458 376 G N 1.623 110.340 108.800 -0.139 0.000 2.550 376 G HA2 -0.341 3.619 3.960 0.000 0.000 0.277 376 G HA3 -0.341 3.619 3.960 0.000 0.000 0.277 376 G C 1.024 175.716 174.900 -0.346 0.000 1.190 376 G CA 1.258 46.248 45.100 -0.182 0.000 0.971 376 G HN 0.925 nan 8.290 nan 0.000 0.559 377 A N -0.638 121.957 122.820 -0.376 0.000 1.869 377 A HA -0.080 4.240 4.320 0.000 0.000 0.218 377 A C 2.563 179.847 177.584 -0.499 0.000 1.203 377 A CA 3.304 54.937 52.037 -0.673 0.000 0.638 377 A CB -0.532 18.370 19.000 -0.164 0.000 0.831 377 A HN 1.038 nan 8.150 nan 0.000 0.450 378 I N -0.287 120.154 120.570 -0.215 0.000 2.264 378 I HA -0.229 3.942 4.170 0.000 0.000 0.248 378 I C 2.406 178.461 176.117 -0.103 0.000 1.111 378 I CA 1.955 63.197 61.300 -0.096 0.000 1.382 378 I CB -1.160 36.825 38.000 -0.026 0.000 1.060 378 I HN 0.473 nan 8.210 nan 0.000 0.418 379 K N 0.674 120.978 120.400 -0.160 0.000 2.057 379 K HA -0.201 4.119 4.320 0.000 0.000 0.207 379 K C 2.145 178.649 176.600 -0.161 0.000 1.049 379 K CA 1.230 57.439 56.287 -0.130 0.000 0.931 379 K CB 0.157 32.577 32.500 -0.134 0.000 0.714 379 K HN 0.233 nan 8.250 nan 0.000 0.440 380 Q N 0.663 120.269 119.800 -0.324 0.000 2.119 380 Q HA -0.101 4.239 4.340 0.000 0.000 0.201 380 Q C 2.189 178.099 176.000 -0.149 0.000 0.972 380 Q CA 1.110 56.723 55.803 -0.317 0.000 0.847 380 Q CB -0.261 28.075 28.738 -0.670 0.000 0.903 380 Q HN 0.380 nan 8.270 nan 0.000 0.433 381 L N -0.012 121.110 121.223 -0.167 0.000 2.093 381 L HA -0.092 4.248 4.340 0.000 0.000 0.208 381 L C 2.379 179.179 176.870 -0.116 0.000 1.085 381 L CA 0.935 55.738 54.840 -0.061 0.000 0.755 381 L CB -0.678 41.366 42.059 -0.025 0.000 0.904 381 L HN 0.108 nan 8.230 nan 0.000 0.435 382 A N 0.428 123.237 122.820 -0.019 0.000 1.902 382 A HA -0.230 4.090 4.320 0.000 0.000 0.217 382 A C 2.342 179.921 177.584 -0.009 0.000 1.181 382 A CA 1.786 53.874 52.037 0.086 0.000 0.623 382 A CB -0.328 18.816 19.000 0.239 0.000 0.818 382 A HN 0.302 nan 8.150 nan 0.000 0.443 383 K N -0.492 119.909 120.400 0.002 0.000 2.026 383 K HA 0.001 4.321 4.320 0.000 0.000 0.208 383 K C 1.957 178.580 176.600 0.038 0.000 1.048 383 K CA 1.217 57.523 56.287 0.030 0.000 0.929 383 K CB -0.373 32.149 32.500 0.038 0.000 0.713 383 K HN 0.427 nan 8.250 nan 0.000 0.439 384 L N 0.695 121.943 121.223 0.042 0.000 2.043 384 L HA -0.258 4.082 4.340 0.000 0.000 0.212 384 L C 2.357 179.213 176.870 -0.024 0.000 1.075 384 L CA 1.338 56.215 54.840 0.063 0.000 0.752 384 L CB -0.192 41.925 42.059 0.096 0.000 0.891 384 L HN 0.383 nan 8.230 nan 0.000 0.432 385 M N -0.987 118.499 119.600 -0.190 0.000 2.175 385 M HA -0.205 4.275 4.480 0.000 0.000 0.264 385 M C 2.257 178.552 176.300 -0.009 0.000 1.063 385 M CA 1.573 56.695 55.300 -0.296 0.000 1.119 385 M CB -0.794 31.142 32.600 -1.107 0.000 1.377 385 M HN 0.301 nan 8.290 nan 0.000 0.415 386 L N -0.107 121.122 121.223 0.010 0.000 2.109 386 L HA -0.188 4.152 4.340 0.000 0.000 0.207 386 L C 1.882 178.868 176.870 0.192 0.000 1.086 386 L CA 0.807 55.754 54.840 0.178 0.000 0.760 386 L CB -0.551 41.588 42.059 0.134 0.000 0.910 386 L HN 0.324 nan 8.230 nan 0.000 0.437 387 N N -1.168 117.619 118.700 0.143 0.000 2.395 387 N HA -0.045 4.695 4.740 0.000 0.000 0.175 387 N C 1.858 177.465 175.510 0.162 0.000 1.029 387 N CA 0.666 53.814 53.050 0.164 0.000 0.897 387 N CB 0.233 38.812 38.487 0.154 0.000 0.991 387 N HN 0.053 nan 8.380 nan 0.000 0.441 388 S N 0.921 116.692 115.700 0.119 0.000 2.496 388 S HA 0.061 4.531 4.470 0.000 0.000 0.224 388 S C 1.753 176.389 174.600 0.059 0.000 0.996 388 S CA -0.072 58.174 58.200 0.077 0.000 0.927 388 S CB 0.087 63.312 63.200 0.043 0.000 0.774 388 S HN 0.165 nan 8.310 nan 0.000 0.524 389 L N 1.419 122.699 121.223 0.094 0.000 2.027 389 L HA -0.057 4.283 4.340 0.000 0.000 0.206 389 L C 2.027 178.949 176.870 0.087 0.000 1.074 389 L CA 1.828 56.698 54.840 0.050 0.000 0.745 389 L CB -1.143 40.904 42.059 -0.020 0.000 0.898 389 L HN 0.419 nan 8.230 nan 0.000 0.433 390 Y N 0.558 120.865 120.300 0.012 0.000 2.069 390 Y HA -0.198 4.353 4.550 0.000 0.000 0.278 390 Y C 2.246 178.187 175.900 0.068 0.000 1.175 390 Y CA 1.959 60.058 58.100 -0.002 0.000 1.134 390 Y CB -1.267 37.104 38.460 -0.148 0.000 0.965 390 Y HN 0.177 nan 8.280 nan 0.000 0.498 391 G N 0.986 109.355 108.800 -0.717 0.000 2.485 391 G HA2 -0.280 3.680 3.960 0.000 0.000 0.221 391 G HA3 -0.280 3.680 3.960 0.000 0.000 0.221 391 G C 1.729 176.384 174.900 -0.408 0.000 1.115 391 G CA 1.000 45.663 45.100 -0.728 0.000 0.751 391 G HN 0.320 nan 8.290 nan 0.000 0.567 392 K N -0.162 120.079 120.400 -0.265 0.000 2.211 392 K HA 0.023 4.343 4.320 0.000 0.000 0.203 392 K C 1.994 178.395 176.600 -0.332 0.000 1.050 392 K CA 0.569 56.689 56.287 -0.279 0.000 0.945 392 K CB -0.318 31.999 32.500 -0.306 0.000 0.732 392 K HN 0.482 nan 8.250 nan 0.000 0.451 393 F N 0.397 120.227 119.950 -0.201 0.000 2.512 393 F HA 0.062 4.589 4.527 0.000 0.000 0.296 393 F C 1.474 177.170 175.800 -0.173 0.000 1.110 393 F CA 0.263 58.183 58.000 -0.133 0.000 1.446 393 F CB -0.035 38.919 39.000 -0.077 0.000 1.092 393 F HN -0.164 nan 8.300 nan 0.000 0.554 394 A N 0.427 123.168 122.820 -0.132 0.000 3.282 394 A HA 0.464 4.784 4.320 0.000 0.000 0.287 394 A C 0.293 177.679 177.584 -0.330 0.000 1.366 394 A CA -0.142 51.754 52.037 -0.234 0.000 1.069 394 A CB -1.001 17.878 19.000 -0.200 0.000 1.109 394 A HN 0.127 nan 8.150 nan 0.000 0.638 395 S N -0.055 115.488 115.700 -0.263 0.000 2.536 395 S HA 0.593 5.063 4.470 0.000 0.000 0.298 395 S C -0.386 174.078 174.600 -0.226 0.000 1.083 395 S CA -0.711 57.350 58.200 -0.232 0.000 0.995 395 S CB 1.059 64.153 63.200 -0.177 0.000 1.058 395 S HN 0.674 nan 8.310 nan 0.000 0.488 396 N N 0.717 119.295 118.700 -0.202 0.000 2.463 396 N HA 0.540 5.280 4.740 0.000 0.000 0.270 396 N C -1.872 173.560 175.510 -0.130 0.000 1.205 396 N CA -1.690 51.255 53.050 -0.174 0.000 0.974 396 N CB 0.566 38.956 38.487 -0.161 0.000 1.197 396 N HN 0.412 nan 8.380 nan 0.000 0.504 397 P HA 0.017 nan 4.420 nan 0.000 0.255 397 P C -0.712 176.543 177.300 -0.074 0.000 1.248 397 P CA 0.278 63.324 63.100 -0.089 0.000 0.807 397 P CB 0.076 31.726 31.700 -0.083 0.000 1.150 398 D N 0.829 121.184 120.400 -0.075 0.000 2.383 398 D HA 0.057 4.697 4.640 0.000 0.000 0.252 398 D C 0.162 176.429 176.300 -0.056 0.000 1.166 398 D CA 0.058 54.023 54.000 -0.059 0.000 0.879 398 D CB 1.242 42.010 40.800 -0.054 0.000 1.164 398 D HN -0.156 nan 8.370 nan 0.000 0.462 399 V N 3.536 123.422 119.914 -0.046 0.000 3.111 399 V HA 0.015 4.135 4.120 0.000 0.000 0.343 399 V C 0.287 176.366 176.094 -0.026 0.000 1.417 399 V CA -0.292 61.980 62.300 -0.046 0.000 1.142 399 V CB 0.653 32.444 31.823 -0.053 0.000 1.114 399 V HN 0.552 nan 8.190 nan 0.000 0.520 400 T N 2.069 116.610 114.554 -0.022 0.000 2.867 400 T HA 0.415 4.766 4.350 0.000 0.000 0.297 400 T C 0.691 175.384 174.700 -0.011 0.000 0.989 400 T CA 0.701 62.792 62.100 -0.014 0.000 1.159 400 T CB 1.102 69.958 68.868 -0.020 0.000 0.928 400 T HN 0.520 nan 8.240 nan 0.000 0.538 401 G N 2.120 110.918 108.800 -0.003 0.000 2.471 401 G HA2 0.568 4.529 3.960 0.000 0.000 0.332 401 G HA3 0.568 4.529 3.960 0.000 0.000 0.332 401 G C -0.797 174.081 174.900 -0.038 0.000 1.176 401 G CA -0.961 44.136 45.100 -0.005 0.000 0.949 401 G HN 0.582 nan 8.290 nan 0.000 0.488 402 K N -0.073 120.291 120.400 -0.061 0.000 2.201 402 K HA 0.452 4.772 4.320 0.000 0.000 0.278 402 K C -0.689 175.856 176.600 -0.092 0.000 1.027 402 K CA -0.402 55.847 56.287 -0.062 0.000 0.909 402 K CB 1.988 34.435 32.500 -0.089 0.000 1.062 402 K HN 0.159 nan 8.250 nan 0.000 0.465 403 V N 6.056 125.864 119.914 -0.177 0.000 2.370 403 V HA 0.252 4.372 4.120 0.000 0.000 0.283 403 V C -1.988 173.944 176.094 -0.270 0.000 1.023 403 V CA -2.042 59.951 62.300 -0.511 0.000 0.857 403 V CB 1.066 32.355 31.823 -0.889 0.000 0.985 403 V HN 0.736 nan 8.190 nan 0.000 0.443 404 P HA 0.346 nan 4.420 nan 0.000 0.274 404 P C -1.502 175.727 177.300 -0.119 0.000 1.231 404 P CA -0.102 62.854 63.100 -0.240 0.000 0.790 404 P CB 0.751 32.413 31.700 -0.063 0.000 0.951 405 Y N -0.129 120.014 120.300 -0.262 0.000 2.544 405 Y HA 0.560 5.110 4.550 0.000 0.000 0.342 405 Y C -1.523 174.294 175.900 -0.138 0.000 1.062 405 Y CA -1.875 56.141 58.100 -0.140 0.000 1.023 405 Y CB 0.601 38.978 38.460 -0.138 0.000 1.308 405 Y HN 0.134 nan 8.280 nan 0.000 0.457 406 L N 4.285 125.494 121.223 -0.023 0.000 2.361 406 L HA 0.370 4.710 4.340 0.000 0.000 0.278 406 L C 0.227 177.072 176.870 -0.041 0.000 1.113 406 L CA 0.059 54.838 54.840 -0.103 0.000 0.849 406 L CB 0.283 42.335 42.059 -0.011 0.000 1.155 406 L HN 0.845 nan 8.230 nan 0.000 0.452 407 K N 2.447 122.731 120.400 -0.193 0.000 2.136 407 K HA 0.050 4.371 4.320 0.000 0.000 0.237 407 K C 0.943 177.563 176.600 0.033 0.000 1.048 407 K CA -0.053 56.197 56.287 -0.062 0.000 0.880 407 K CB 0.672 33.074 32.500 -0.163 0.000 1.105 407 K HN 0.668 nan 8.250 nan 0.000 0.507 408 E N 0.227 120.465 120.200 0.063 0.000 2.077 408 E HA -0.229 4.121 4.350 0.000 0.000 0.193 408 E C 0.939 177.543 176.600 0.007 0.000 0.989 408 E CA 1.986 58.408 56.400 0.037 0.000 0.800 408 E CB -0.262 29.459 29.700 0.036 0.000 0.746 408 E HN 0.644 nan 8.360 nan 0.000 0.452 409 N N -1.352 117.343 118.700 -0.009 0.000 2.268 409 N HA 0.141 4.881 4.740 0.000 0.000 0.204 409 N C 0.957 176.446 175.510 -0.035 0.000 1.124 409 N CA 0.369 53.407 53.050 -0.019 0.000 0.838 409 N CB 0.953 39.429 38.487 -0.018 0.000 0.994 409 N HN 0.173 nan 8.380 nan 0.000 0.489 410 G N -1.012 107.760 108.800 -0.046 0.000 2.195 410 G HA2 -0.281 3.679 3.960 0.000 0.000 0.246 410 G HA3 -0.281 3.679 3.960 0.000 0.000 0.246 410 G C 0.326 175.168 174.900 -0.097 0.000 0.984 410 G CA 0.000 45.063 45.100 -0.061 0.000 0.633 410 G HN 0.742 nan 8.290 nan 0.000 0.525 411 A N -0.179 122.574 122.820 -0.112 0.000 2.259 411 A HA 0.787 5.107 4.320 0.000 0.000 0.278 411 A C 0.480 177.927 177.584 -0.228 0.000 1.107 411 A CA -0.196 51.750 52.037 -0.151 0.000 0.828 411 A CB 0.539 19.466 19.000 -0.122 0.000 1.111 411 A HN 0.852 nan 8.150 nan 0.000 0.498 412 L N 0.542 121.606 121.223 -0.264 0.000 2.292 412 L HA 0.555 4.896 4.340 0.000 0.000 0.284 412 L C 0.682 177.198 176.870 -0.589 0.000 1.065 412 L CA -0.263 54.323 54.840 -0.424 0.000 0.806 412 L CB 1.307 43.159 42.059 -0.346 0.000 1.175 412 L HN 0.837 nan 8.230 nan 0.000 0.431 413 G N 2.648 110.855 108.800 -0.988 0.000 2.473 413 G HA2 0.689 4.649 3.960 0.000 0.000 0.321 413 G HA3 0.689 4.649 3.960 0.000 0.000 0.321 413 G C -1.595 172.628 174.900 -1.129 0.000 1.200 413 G CA -0.367 44.112 45.100 -1.034 0.000 0.963 413 G HN 0.365 nan 8.290 nan 0.000 0.483 414 F N 0.019 119.898 119.950 -0.117 0.000 2.539 414 F HA 0.555 5.082 4.527 0.000 0.000 0.318 414 F C 0.483 176.338 175.800 0.092 0.000 1.135 414 F CA -0.838 57.160 58.000 -0.004 0.000 0.915 414 F CB 2.527 41.509 39.000 -0.031 0.000 1.176 414 F HN 0.088 nan 8.300 nan 0.000 0.440 415 R N 2.728 123.363 120.500 0.224 0.000 2.637 415 R HA 0.485 4.825 4.340 0.000 0.000 0.291 415 R C -0.847 175.459 176.300 0.011 0.000 0.963 415 R CA -1.145 55.009 56.100 0.091 0.000 0.901 415 R CB 2.518 32.814 30.300 -0.008 0.000 1.160 415 R HN 0.624 nan 8.270 nan 0.000 0.457 416 L N 2.499 123.720 121.223 -0.003 0.000 2.499 416 L HA 0.081 4.421 4.340 0.000 0.000 0.273 416 L C 0.800 177.631 176.870 -0.065 0.000 1.195 416 L CA 0.555 55.377 54.840 -0.030 0.000 0.882 416 L CB 0.677 42.724 42.059 -0.020 0.000 1.133 416 L HN 0.814 nan 8.230 nan 0.000 0.483 417 G N 3.397 112.151 108.800 -0.077 0.000 2.531 417 G HA2 0.110 4.070 3.960 0.000 0.000 0.253 417 G HA3 0.110 4.070 3.960 0.000 0.000 0.253 417 G C -0.525 174.345 174.900 -0.049 0.000 1.439 417 G CA -0.430 44.614 45.100 -0.093 0.000 1.056 417 G HN 0.648 nan 8.290 nan 0.000 0.555 418 E N -0.247 119.938 120.200 -0.025 0.000 2.384 418 E HA 0.214 4.564 4.350 0.000 0.000 0.266 418 E C 0.094 176.690 176.600 -0.006 0.000 1.012 418 E CA -0.136 56.260 56.400 -0.007 0.000 0.901 418 E CB 0.796 30.506 29.700 0.017 0.000 0.967 418 E HN 0.371 nan 8.360 nan 0.000 0.435 419 E N 2.959 123.153 120.200 -0.011 0.000 2.480 419 E HA -0.024 4.326 4.350 0.000 0.000 0.258 419 E C -0.836 175.758 176.600 -0.009 0.000 0.984 419 E CA 0.600 56.992 56.400 -0.013 0.000 0.930 419 E CB 0.394 30.084 29.700 -0.016 0.000 0.936 419 E HN 0.426 nan 8.360 nan 0.000 0.466 420 E N 2.469 122.661 120.200 -0.012 0.000 2.314 420 E HA 0.369 4.719 4.350 0.000 0.000 0.272 420 E C -1.466 175.121 176.600 -0.022 0.000 0.884 420 E CA -0.757 55.637 56.400 -0.011 0.000 0.753 420 E CB 1.785 31.484 29.700 -0.002 0.000 1.213 420 E HN 0.453 nan 8.360 nan 0.000 0.432 421 T N 3.232 117.773 114.554 -0.022 0.000 2.812 421 T HA 0.326 4.676 4.350 0.000 0.000 0.282 421 T C -0.820 173.863 174.700 -0.029 0.000 0.990 421 T CA -0.654 61.429 62.100 -0.030 0.000 0.960 421 T CB 1.231 70.082 68.868 -0.028 0.000 0.948 421 T HN 0.213 nan 8.240 nan 0.000 0.438 422 K N 1.983 122.360 120.400 -0.039 0.000 2.118 422 K HA 0.346 4.666 4.320 0.000 0.000 0.254 422 K C -0.774 175.806 176.600 -0.032 0.000 0.961 422 K CA -0.774 55.491 56.287 -0.037 0.000 0.876 422 K CB 0.951 33.420 32.500 -0.052 0.000 1.077 422 K HN 0.489 nan 8.250 nan 0.000 0.440 423 D N 3.678 124.068 120.400 -0.017 0.000 2.424 423 D HA 0.152 4.792 4.640 0.000 0.000 0.244 423 D C -2.230 174.063 176.300 -0.012 0.000 1.134 423 D CA -0.983 53.015 54.000 -0.003 0.000 0.881 423 D CB 0.712 41.527 40.800 0.024 0.000 1.191 423 D HN 0.234 nan 8.370 nan 0.000 0.445 424 P HA 0.109 nan 4.420 nan 0.000 0.284 424 P C 0.741 178.060 177.300 0.032 0.000 1.253 424 P CA -0.575 62.511 63.100 -0.023 0.000 0.800 424 P CB 1.147 32.817 31.700 -0.049 0.000 0.961 425 V N 1.575 121.497 119.914 0.014 0.000 2.229 425 V HA -0.136 3.985 4.120 0.000 0.000 0.243 425 V C 0.386 176.617 176.094 0.228 0.000 1.042 425 V CA 1.635 63.978 62.300 0.071 0.000 1.000 425 V CB -0.953 30.793 31.823 -0.129 0.000 0.637 425 V HN 0.636 nan 8.190 nan 0.000 0.446 426 Y N -0.530 119.798 120.300 0.047 0.000 2.221 426 Y HA 0.204 4.755 4.550 0.000 0.000 0.317 426 Y C 0.986 176.959 175.900 0.123 0.000 1.196 426 Y CA -0.125 58.035 58.100 0.100 0.000 1.493 426 Y CB 0.397 38.881 38.460 0.040 0.000 1.268 426 Y HN 0.174 nan 8.280 nan 0.000 0.402 427 T N 0.944 115.389 114.554 -0.181 0.000 2.951 427 T HA 0.045 4.395 4.350 0.000 0.000 0.268 427 T C -1.184 173.431 174.700 -0.142 0.000 1.073 427 T CA 0.967 62.998 62.100 -0.115 0.000 1.134 427 T CB -0.658 68.130 68.868 -0.133 0.000 0.884 427 T HN 0.387 nan 8.240 nan 0.000 0.479 428 P HA -0.062 nan 4.420 nan 0.000 0.216 428 P C 1.672 178.989 177.300 0.029 0.000 1.153 428 P CA 0.881 63.803 63.100 -0.298 0.000 0.858 428 P CB -0.156 31.085 31.700 -0.765 0.000 0.789 429 M N -0.179 119.488 119.600 0.111 0.000 2.108 429 M HA -0.049 4.431 4.480 0.000 0.000 0.261 429 M C 1.979 178.357 176.300 0.130 0.000 1.066 429 M CA 2.127 57.506 55.300 0.131 0.000 1.107 429 M CB -1.651 30.879 32.600 -0.115 0.000 1.356 429 M HN -0.099 nan 8.290 nan 0.000 0.406 430 G N -0.959 107.957 108.800 0.193 0.000 2.446 430 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 430 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 430 G C 1.469 176.548 174.900 0.298 0.000 1.168 430 G CA 1.236 46.533 45.100 0.328 0.000 0.771 430 G HN 0.410 nan 8.290 nan 0.000 0.551 431 V N 0.085 120.101 119.914 0.170 0.000 2.287 431 V HA -0.140 3.981 4.120 0.000 0.000 0.248 431 V C 2.509 178.483 176.094 -0.200 0.000 1.053 431 V CA 1.813 64.074 62.300 -0.065 0.000 1.027 431 V CB -0.560 31.141 31.823 -0.202 0.000 0.646 431 V HN 0.361 nan 8.190 nan 0.000 0.447 432 F N -0.885 119.065 119.950 -0.000 0.000 2.293 432 F HA 0.046 4.573 4.527 0.000 0.000 0.297 432 F C 2.079 177.974 175.800 0.159 0.000 1.089 432 F CA 1.028 59.041 58.000 0.021 0.000 1.377 432 F CB -0.302 38.739 39.000 0.070 0.000 1.051 432 F HN 0.055 nan 8.300 nan 0.000 0.511 433 I N -0.108 120.646 120.570 0.307 0.000 2.179 433 I HA -0.311 3.859 4.170 0.000 0.000 0.242 433 I C 2.695 178.942 176.117 0.215 0.000 1.088 433 I CA 1.944 63.396 61.300 0.253 0.000 1.357 433 I CB -0.738 37.335 38.000 0.122 0.000 1.051 433 I HN 0.211 nan 8.210 nan 0.000 0.409 434 T N -0.936 113.680 114.554 0.102 0.000 2.915 434 T HA -0.029 4.322 4.350 0.000 0.000 0.269 434 T C 1.921 176.640 174.700 0.031 0.000 1.071 434 T CA 0.894 63.045 62.100 0.086 0.000 1.132 434 T CB -0.298 68.498 68.868 -0.120 0.000 0.878 434 T HN 0.315 nan 8.240 nan 0.000 0.479 435 A N 0.602 123.389 122.820 -0.056 0.000 1.873 435 A HA 0.087 4.407 4.320 0.000 0.000 0.215 435 A C 2.125 179.671 177.584 -0.064 0.000 1.186 435 A CA 1.107 53.052 52.037 -0.153 0.000 0.616 435 A CB -1.347 17.439 19.000 -0.358 0.000 0.823 435 A HN 0.740 nan 8.150 nan 0.000 0.442 436 W N -0.335 121.013 121.300 0.080 0.000 2.388 436 W HA -0.024 4.637 4.660 0.000 0.000 0.294 436 W C 2.745 179.328 176.519 0.107 0.000 1.212 436 W CA 1.018 58.431 57.345 0.113 0.000 1.271 436 W CB 0.010 29.530 29.460 0.099 0.000 1.126 436 W HN 0.409 nan 8.180 nan 0.000 0.535 437 A N 0.477 123.456 122.820 0.265 0.000 1.902 437 A HA -0.198 4.122 4.320 0.000 0.000 0.217 437 A C 1.937 179.563 177.584 0.070 0.000 1.181 437 A CA 1.583 53.659 52.037 0.064 0.000 0.623 437 A CB -0.709 18.235 19.000 -0.093 0.000 0.818 437 A HN 0.256 nan 8.150 nan 0.000 0.443 438 R N -2.209 118.343 120.500 0.087 0.000 2.073 438 R HA -0.162 4.178 4.340 0.000 0.000 0.234 438 R C 2.158 178.462 176.300 0.007 0.000 1.134 438 R CA 1.725 57.848 56.100 0.039 0.000 0.952 438 R CB -0.583 29.723 30.300 0.009 0.000 0.850 438 R HN 0.692 nan 8.270 nan 0.000 0.433 439 Y N 1.730 122.007 120.300 -0.038 0.000 2.114 439 Y HA -0.295 4.255 4.550 0.000 0.000 0.282 439 Y C 2.242 178.185 175.900 0.073 0.000 1.165 439 Y CA 2.132 60.232 58.100 0.000 0.000 1.148 439 Y CB -0.553 37.956 38.460 0.080 0.000 0.972 439 Y HN -0.024 nan 8.280 nan 0.000 0.504 440 T N -0.593 114.025 114.554 0.107 0.000 2.684 440 T HA -0.195 4.155 4.350 0.000 0.000 0.267 440 T C 1.756 176.523 174.700 0.112 0.000 1.036 440 T CA 2.214 64.339 62.100 0.043 0.000 1.148 440 T CB -0.662 68.237 68.868 0.052 0.000 0.863 440 T HN 0.431 nan 8.240 nan 0.000 0.436 441 T N 1.928 116.564 114.554 0.136 0.000 2.732 441 T HA 0.088 4.438 4.350 0.000 0.000 0.261 441 T C 2.043 176.763 174.700 0.033 0.000 1.040 441 T CA 0.848 63.117 62.100 0.282 0.000 1.145 441 T CB -0.410 68.617 68.868 0.266 0.000 0.866 441 T HN 0.278 nan 8.240 nan 0.000 0.427 442 I N 1.232 121.668 120.570 -0.223 0.000 2.208 442 I HA -0.208 3.962 4.170 0.000 0.000 0.245 442 I C 2.739 178.708 176.117 -0.247 0.000 1.097 442 I CA 1.135 62.174 61.300 -0.434 0.000 1.363 442 I CB -0.707 36.873 38.000 -0.699 0.000 1.051 442 I HN 0.250 nan 8.210 nan 0.000 0.413 443 T N 0.707 115.101 114.554 -0.267 0.000 2.652 443 T HA -0.237 4.113 4.350 0.000 0.000 0.267 443 T C 2.059 176.658 174.700 -0.168 0.000 1.039 443 T CA 1.755 63.702 62.100 -0.254 0.000 1.153 443 T CB -0.407 68.174 68.868 -0.479 0.000 0.863 443 T HN 0.503 nan 8.240 nan 0.000 0.428 444 A N 1.405 124.139 122.820 -0.143 0.000 1.877 444 A HA 0.120 4.440 4.320 0.000 0.000 0.216 444 A C 2.665 180.092 177.584 -0.262 0.000 1.186 444 A CA 2.013 53.900 52.037 -0.249 0.000 0.620 444 A CB -1.223 17.530 19.000 -0.410 0.000 0.822 444 A HN 0.522 nan 8.150 nan 0.000 0.443 445 A N -0.980 121.735 122.820 -0.174 0.000 1.908 445 A HA -0.250 4.070 4.320 0.000 0.000 0.218 445 A C 2.168 179.748 177.584 -0.007 0.000 1.181 445 A CA 2.296 54.294 52.037 -0.065 0.000 0.627 445 A CB -0.562 18.467 19.000 0.048 0.000 0.818 445 A HN 0.556 nan 8.150 nan 0.000 0.445 446 Q N -0.231 119.552 119.800 -0.029 0.000 2.084 446 Q HA 0.001 4.342 4.340 0.000 0.000 0.202 446 Q C 2.009 177.981 176.000 -0.047 0.000 0.978 446 Q CA 2.090 57.888 55.803 -0.007 0.000 0.844 446 Q CB -0.665 28.052 28.738 -0.035 0.000 0.898 446 Q HN 0.561 nan 8.270 nan 0.000 0.426 447 A N -1.060 121.702 122.820 -0.097 0.000 2.131 447 A HA -0.133 4.187 4.320 0.000 0.000 0.220 447 A C 1.502 179.031 177.584 -0.092 0.000 1.158 447 A CA 1.377 53.348 52.037 -0.110 0.000 0.665 447 A CB -0.489 18.426 19.000 -0.142 0.000 0.795 447 A HN 0.517 nan 8.150 nan 0.000 0.460 448 C N -1.665 117.588 119.300 -0.078 0.000 2.548 448 C HA 0.321 4.781 4.460 0.000 0.000 0.297 448 C C 1.442 176.443 174.990 0.017 0.000 1.422 448 C CA -0.757 58.223 59.018 -0.064 0.000 1.785 448 C CB -2.410 25.248 27.740 -0.137 0.000 2.593 448 C HN 0.663 nan 8.230 nan 0.000 0.545 449 Y N 3.516 123.778 120.300 -0.064 0.000 2.207 449 Y HA -0.232 4.318 4.550 0.000 0.000 0.287 449 Y C 2.138 178.057 175.900 0.031 0.000 1.156 449 Y CA 2.424 60.513 58.100 -0.018 0.000 1.182 449 Y CB -0.050 38.351 38.460 -0.098 0.000 0.979 449 Y HN 0.513 nan 8.280 nan 0.000 0.521 450 D N -0.619 119.782 120.400 0.001 0.000 2.310 450 D HA -0.148 4.492 4.640 0.000 0.000 0.212 450 D C 1.473 177.754 176.300 -0.032 0.000 0.965 450 D CA 1.078 55.055 54.000 -0.038 0.000 0.879 450 D CB -0.361 40.452 40.800 0.022 0.000 0.921 450 D HN 0.428 nan 8.370 nan 0.000 0.510 451 R N -0.829 119.656 120.500 -0.025 0.000 2.509 451 R HA 0.272 4.612 4.340 0.000 0.000 0.297 451 R C 0.141 176.429 176.300 -0.020 0.000 0.951 451 R CA -0.645 55.456 56.100 0.001 0.000 1.103 451 R CB 0.782 31.072 30.300 -0.017 0.000 1.283 451 R HN 0.035 nan 8.270 nan 0.000 0.534 452 I N 1.168 121.729 120.570 -0.015 0.000 2.618 452 I HA -0.002 4.168 4.170 0.000 0.000 0.284 452 I C 0.840 176.909 176.117 -0.079 0.000 1.146 452 I CA 0.466 61.767 61.300 0.001 0.000 1.425 452 I CB 0.613 38.690 38.000 0.128 0.000 1.383 452 I HN 0.073 nan 8.210 nan 0.000 0.562 453 I N 6.698 127.112 120.570 -0.260 0.000 3.443 453 I HA 0.169 4.339 4.170 0.000 0.000 0.277 453 I C -0.645 175.207 176.117 -0.441 0.000 1.169 453 I CA -0.137 60.797 61.300 -0.610 0.000 1.419 453 I CB 0.123 37.560 38.000 -0.938 0.000 1.331 453 I HN 0.505 nan 8.210 nan 0.000 0.458 454 Y N 0.588 120.624 120.300 -0.439 0.000 2.519 454 Y HA 0.526 5.076 4.550 0.000 0.000 0.336 454 Y C -1.509 174.322 175.900 -0.115 0.000 1.089 454 Y CA -1.640 56.192 58.100 -0.447 0.000 1.025 454 Y CB 1.653 39.611 38.460 -0.836 0.000 1.318 454 Y HN -0.053 nan 8.280 nan 0.000 0.452 455 C N 3.712 122.643 119.300 -0.616 0.000 2.563 455 C HA 0.615 5.075 4.460 0.000 0.000 0.314 455 C C -1.237 173.317 174.990 -0.726 0.000 1.199 455 C CA -0.642 58.164 59.018 -0.353 0.000 1.564 455 C CB 1.436 29.250 27.740 0.122 0.000 2.173 455 C HN 0.768 nan 8.230 nan 0.000 0.485 456 D N 1.021 121.246 120.400 -0.291 0.000 2.336 456 D HA 0.395 5.035 4.640 0.000 0.000 0.248 456 D C 0.739 177.093 176.300 0.091 0.000 1.326 456 D CA 0.343 54.270 54.000 -0.122 0.000 0.973 456 D CB 0.908 41.707 40.800 -0.002 0.000 1.255 456 D HN 0.789 nan 8.370 nan 0.000 0.558 457 T N 1.951 116.577 114.554 0.119 0.000 12.996 457 T HA -0.321 4.029 4.350 0.000 0.000 0.419 457 T C 0.771 175.526 174.700 0.091 0.000 1.441 457 T CA 1.975 64.154 62.100 0.132 0.000 2.368 457 T CB -1.059 67.888 68.868 0.131 0.000 2.821 457 T HN 0.609 nan 8.240 nan 0.000 0.685 458 D N 1.974 122.426 120.400 0.086 0.000 2.513 458 D HA 0.349 4.989 4.640 0.000 0.000 0.222 458 D C 0.214 176.629 176.300 0.192 0.000 1.210 458 D CA 0.536 54.544 54.000 0.014 0.000 0.825 458 D CB 0.124 40.856 40.800 -0.113 0.000 1.037 458 D HN 0.765 nan 8.370 nan 0.000 0.506 459 S N -0.480 115.438 115.700 0.364 0.000 2.569 459 S HA 0.734 5.204 4.470 0.000 0.000 0.280 459 S C -0.713 174.192 174.600 0.509 0.000 1.111 459 S CA -0.880 57.643 58.200 0.538 0.000 0.887 459 S CB 1.910 65.363 63.200 0.420 0.000 1.095 459 S HN 0.121 nan 8.310 nan 0.000 0.476 460 I N 2.204 123.054 120.570 0.468 0.000 2.436 460 I HA 0.375 4.546 4.170 0.000 0.000 0.289 460 I C -0.514 175.819 176.117 0.360 0.000 1.010 460 I CA -0.599 60.870 61.300 0.281 0.000 1.098 460 I CB 1.735 39.679 38.000 -0.093 0.000 1.266 460 I HN 0.703 nan 8.210 nan 0.000 0.434 461 H N 7.098 126.257 119.070 0.147 0.000 2.504 461 H HA 0.544 5.100 4.556 0.000 0.000 0.322 461 H C -0.868 174.488 175.328 0.048 0.000 1.055 461 H CA -0.706 55.436 56.048 0.158 0.000 1.231 461 H CB 1.829 31.673 29.762 0.138 0.000 1.417 461 H HN 0.287 nan 8.280 nan 0.000 0.472 462 L N 1.900 123.219 121.223 0.159 0.000 2.333 462 L HA 0.284 4.624 4.340 0.000 0.000 0.269 462 L C 0.643 177.485 176.870 -0.046 0.000 1.010 462 L CA -0.792 54.069 54.840 0.034 0.000 0.818 462 L CB 2.245 44.351 42.059 0.078 0.000 1.306 462 L HN 0.519 nan 8.230 nan 0.000 0.430 463 T N 1.190 115.690 114.554 -0.090 0.000 2.918 463 T HA 0.490 4.840 4.350 0.000 0.000 0.302 463 T C 0.276 174.932 174.700 -0.074 0.000 1.045 463 T CA 0.901 62.952 62.100 -0.082 0.000 1.114 463 T CB 1.041 69.905 68.868 -0.006 0.000 0.965 463 T HN 0.958 nan 8.240 nan 0.000 0.540 464 G N 1.895 110.637 108.800 -0.097 0.000 2.796 464 G HA2 -0.162 3.799 3.960 0.000 0.000 0.571 464 G HA3 -0.162 3.799 3.960 0.000 0.000 0.571 464 G C 0.539 175.370 174.900 -0.115 0.000 1.370 464 G CA 0.145 45.196 45.100 -0.081 0.000 0.856 464 G HN 1.108 nan 8.290 nan 0.000 0.538 465 T N -2.929 111.572 114.554 -0.088 0.000 3.004 465 T HA 0.400 4.750 4.350 0.000 0.000 0.266 465 T C 0.328 174.974 174.700 -0.090 0.000 0.986 465 T CA 0.818 62.859 62.100 -0.097 0.000 0.902 465 T CB 0.494 69.308 68.868 -0.089 0.000 1.118 465 T HN 0.607 nan 8.240 nan 0.000 0.522 466 E N 1.731 121.893 120.200 -0.065 0.000 2.249 466 E HA 0.402 4.752 4.350 0.000 0.000 0.280 466 E C -0.136 176.441 176.600 -0.039 0.000 1.016 466 E CA -0.660 55.706 56.400 -0.055 0.000 0.830 466 E CB 1.792 31.468 29.700 -0.039 0.000 1.081 466 E HN 0.477 nan 8.360 nan 0.000 0.395 467 I N 4.307 124.857 120.570 -0.033 0.000 2.587 467 I HA -0.005 4.165 4.170 0.000 0.000 0.284 467 I C -1.925 174.163 176.117 -0.049 0.000 1.134 467 I CA -1.472 59.836 61.300 0.013 0.000 1.410 467 I CB -0.149 37.871 38.000 0.034 0.000 1.392 467 I HN 0.063 nan 8.210 nan 0.000 0.545 468 P HA -0.022 nan 4.420 nan 0.000 0.263 468 P C 0.268 177.498 177.300 -0.116 0.000 1.195 468 P CA 0.022 63.051 63.100 -0.118 0.000 0.762 468 P CB 0.495 32.090 31.700 -0.177 0.000 0.799 469 D N 2.203 122.556 120.400 -0.078 0.000 2.133 469 D HA -0.146 4.494 4.640 0.000 0.000 0.195 469 D C 1.778 178.033 176.300 -0.075 0.000 0.997 469 D CA 1.621 55.584 54.000 -0.062 0.000 0.840 469 D CB -0.219 40.555 40.800 -0.044 0.000 0.947 469 D HN 0.235 nan 8.370 nan 0.000 0.452 470 V N 0.718 120.577 119.914 -0.092 0.000 2.568 470 V HA -0.200 3.920 4.120 0.000 0.000 0.253 470 V C 2.265 178.283 176.094 -0.126 0.000 1.072 470 V CA 1.596 63.837 62.300 -0.099 0.000 1.084 470 V CB -1.097 30.663 31.823 -0.105 0.000 0.676 470 V HN 0.317 nan 8.190 nan 0.000 0.469 471 I N -4.368 116.095 120.570 -0.177 0.000 4.139 471 I HA 0.302 4.472 4.170 0.000 0.000 0.335 471 I C 2.076 178.109 176.117 -0.140 0.000 1.327 471 I CA 0.107 61.278 61.300 -0.215 0.000 1.112 471 I CB -0.259 37.485 38.000 -0.426 0.000 1.058 471 I HN -0.064 nan 8.210 nan 0.000 0.396 472 K N 1.657 121.999 120.400 -0.095 0.000 2.089 472 K HA -0.216 4.104 4.320 0.000 0.000 0.210 472 K C 1.299 177.918 176.600 0.031 0.000 1.048 472 K CA 2.174 58.446 56.287 -0.025 0.000 0.926 472 K CB -0.225 32.265 32.500 -0.016 0.000 0.714 472 K HN 0.398 nan 8.250 nan 0.000 0.448 473 D N 0.520 120.933 120.400 0.022 0.000 2.310 473 D HA -0.102 4.538 4.640 0.000 0.000 0.212 473 D C 1.407 177.774 176.300 0.112 0.000 0.965 473 D CA 0.957 54.993 54.000 0.060 0.000 0.879 473 D CB 0.135 40.953 40.800 0.031 0.000 0.921 473 D HN 0.446 nan 8.370 nan 0.000 0.510 474 I N -2.775 117.846 120.570 0.085 0.000 3.947 474 I HA 0.224 4.394 4.170 0.000 0.000 0.327 474 I C -0.305 175.983 176.117 0.285 0.000 1.519 474 I CA -0.382 60.962 61.300 0.074 0.000 1.122 474 I CB 0.774 38.743 38.000 -0.050 0.000 1.146 474 I HN -0.399 nan 8.210 nan 0.000 0.442 475 V N 2.353 122.440 119.914 0.288 0.000 2.394 475 V HA 0.509 4.629 4.120 0.000 0.000 0.282 475 V C -0.691 175.601 176.094 0.331 0.000 1.031 475 V CA -0.002 62.498 62.300 0.333 0.000 0.881 475 V CB 1.419 33.385 31.823 0.238 0.000 0.982 475 V HN 0.340 nan 8.190 nan 0.000 0.451 476 D N 5.114 125.707 120.400 0.322 0.000 2.836 476 D HA 0.298 4.938 4.640 0.000 0.000 0.215 476 D C -2.379 174.004 176.300 0.137 0.000 1.255 476 D CA -1.117 52.977 54.000 0.157 0.000 0.822 476 D CB 3.328 44.106 40.800 -0.037 0.000 1.656 476 D HN 0.135 nan 8.370 nan 0.000 0.511 477 P HA -0.019 nan 4.420 nan 0.000 0.218 477 P C 0.681 178.001 177.300 0.033 0.000 1.149 477 P CA 1.349 64.490 63.100 0.069 0.000 0.817 477 P CB 0.644 32.368 31.700 0.042 0.000 0.785 478 K N -1.780 118.614 120.400 -0.010 0.000 2.412 478 K HA 0.131 4.452 4.320 0.000 0.000 0.201 478 K C 0.524 177.084 176.600 -0.067 0.000 1.275 478 K CA -0.174 56.092 56.287 -0.036 0.000 0.910 478 K CB 0.211 32.681 32.500 -0.049 0.000 1.346 478 K HN -0.106 nan 8.250 nan 0.000 0.490 479 K N 2.341 122.645 120.400 -0.161 0.000 2.504 479 K HA -0.081 4.240 4.320 0.000 0.000 0.278 479 K C -0.279 176.291 176.600 -0.049 0.000 1.025 479 K CA -0.164 55.971 56.287 -0.253 0.000 1.093 479 K CB 0.192 32.217 32.500 -0.792 0.000 0.873 479 K HN -0.042 nan 8.250 nan 0.000 0.483 480 L N 3.444 124.654 121.223 -0.021 0.000 2.601 480 L HA -0.025 4.316 4.340 0.000 0.000 0.277 480 L C 1.224 178.183 176.870 0.148 0.000 1.219 480 L CA 2.052 56.905 54.840 0.022 0.000 0.915 480 L CB -0.026 41.993 42.059 -0.066 0.000 1.160 480 L HN 0.933 nan 8.230 nan 0.000 0.494 481 G N 2.249 111.084 108.800 0.058 0.000 2.234 481 G HA2 -0.329 3.631 3.960 0.000 0.000 0.260 481 G HA3 -0.329 3.631 3.960 0.000 0.000 0.260 481 G C 0.139 174.996 174.900 -0.073 0.000 0.987 481 G CA 0.331 45.421 45.100 -0.017 0.000 0.625 481 G HN 0.620 nan 8.290 nan 0.000 0.532 482 Y N -0.512 119.716 120.300 -0.120 0.000 2.300 482 Y HA 0.579 5.129 4.550 0.000 0.000 0.328 482 Y C 0.728 176.564 175.900 -0.107 0.000 1.270 482 Y CA -1.109 56.955 58.100 -0.061 0.000 1.352 482 Y CB 0.432 38.912 38.460 0.034 0.000 1.286 482 Y HN 0.187 nan 8.280 nan 0.000 0.536 483 W N 1.289 122.698 121.300 0.182 0.000 2.287 483 W HA 0.585 5.245 4.660 0.000 0.000 0.313 483 W C -0.364 176.327 176.519 0.287 0.000 1.267 483 W CA -0.449 57.012 57.345 0.193 0.000 1.201 483 W CB 0.669 30.191 29.460 0.103 0.000 1.196 483 W HN 0.517 nan 8.180 nan 0.000 0.536 484 A N 2.632 125.752 122.820 0.499 0.000 2.304 484 A HA 0.299 4.619 4.320 0.000 0.000 0.323 484 A C -1.070 176.760 177.584 0.410 0.000 1.195 484 A CA -0.771 51.493 52.037 0.380 0.000 0.826 484 A CB 0.300 19.422 19.000 0.203 0.000 1.184 484 A HN 0.622 nan 8.150 nan 0.000 0.496 485 H N 1.505 120.679 119.070 0.175 0.000 3.145 485 H HA 0.201 4.757 4.556 0.000 0.000 0.263 485 H C 0.772 176.009 175.328 -0.151 0.000 1.057 485 H CA 0.561 56.483 56.048 -0.210 0.000 1.477 485 H CB 0.666 30.341 29.762 -0.145 0.000 1.529 485 H HN 0.847 nan 8.280 nan 0.000 0.508 486 E N 3.282 123.324 120.200 -0.264 0.000 2.057 486 E HA 0.049 4.400 4.350 0.000 0.000 0.190 486 E C -0.195 176.230 176.600 -0.293 0.000 0.969 486 E CA 0.858 57.144 56.400 -0.191 0.000 0.812 486 E CB 0.404 30.073 29.700 -0.052 0.000 0.777 486 E HN 0.619 nan 8.360 nan 0.000 0.455 487 S N -1.933 113.567 115.700 -0.333 0.000 2.615 487 S HA 0.642 5.112 4.470 0.000 0.000 0.269 487 S C -0.964 173.559 174.600 -0.127 0.000 1.161 487 S CA -0.860 57.210 58.200 -0.216 0.000 0.817 487 S CB 1.767 64.936 63.200 -0.052 0.000 1.131 487 S HN -0.031 nan 8.310 nan 0.000 0.467 488 T N 2.225 116.787 114.554 0.013 0.000 2.881 488 T HA 0.651 5.001 4.350 0.000 0.000 0.290 488 T C -0.952 173.870 174.700 0.203 0.000 1.000 488 T CA -0.568 61.589 62.100 0.095 0.000 0.978 488 T CB 0.583 69.533 68.868 0.136 0.000 0.997 488 T HN 0.696 nan 8.240 nan 0.000 0.443 489 F N 0.755 120.747 119.950 0.070 0.000 2.492 489 F HA 0.695 5.222 4.527 0.000 0.000 0.327 489 F C 1.131 176.838 175.800 -0.155 0.000 1.079 489 F CA -1.441 56.495 58.000 -0.106 0.000 0.967 489 F CB 1.513 40.481 39.000 -0.053 0.000 1.169 489 F HN 0.509 nan 8.300 nan 0.000 0.472 490 K N 1.554 121.772 120.400 -0.303 0.000 2.076 490 K HA 0.095 4.416 4.320 0.000 0.000 0.204 490 K C -0.063 176.568 176.600 0.052 0.000 1.051 490 K CA 1.030 57.162 56.287 -0.259 0.000 0.949 490 K CB 0.233 32.422 32.500 -0.519 0.000 0.726 490 K HN 0.940 nan 8.250 nan 0.000 0.443 491 R N -1.576 119.038 120.500 0.189 0.000 2.716 491 R HA 0.698 5.038 4.340 0.000 0.000 0.271 491 R C -1.817 174.715 176.300 0.387 0.000 1.028 491 R CA -0.953 55.306 56.100 0.266 0.000 0.883 491 R CB 1.575 31.847 30.300 -0.047 0.000 1.250 491 R HN 0.025 nan 8.270 nan 0.000 0.465 492 A N 0.779 123.835 122.820 0.393 0.000 2.601 492 A HA 0.715 5.035 4.320 0.000 0.000 0.291 492 A C -1.739 175.952 177.584 0.178 0.000 1.075 492 A CA -0.899 51.215 52.037 0.128 0.000 0.671 492 A CB 2.228 20.930 19.000 -0.496 0.000 1.277 492 A HN 0.712 nan 8.150 nan 0.000 0.417 493 K N 0.716 121.020 120.400 -0.159 0.000 2.535 493 K HA 0.598 4.918 4.320 0.000 0.000 0.250 493 K C -2.285 174.235 176.600 -0.134 0.000 0.948 493 K CA -0.371 55.912 56.287 -0.006 0.000 0.796 493 K CB 1.270 33.783 32.500 0.021 0.000 1.216 493 K HN 0.622 nan 8.250 nan 0.000 0.432 494 Y N 4.643 124.950 120.300 0.011 0.000 2.328 494 Y HA 0.272 4.822 4.550 0.000 0.000 0.337 494 Y C 0.876 176.788 175.900 0.020 0.000 0.966 494 Y CA -0.742 57.346 58.100 -0.020 0.000 1.136 494 Y CB 1.403 39.745 38.460 -0.196 0.000 1.170 494 Y HN 0.471 nan 8.280 nan 0.000 0.470 495 L N 3.159 124.471 121.223 0.149 0.000 2.202 495 L HA 0.220 4.560 4.340 0.000 0.000 0.205 495 L C 0.716 177.608 176.870 0.037 0.000 1.083 495 L CA 0.832 55.686 54.840 0.024 0.000 0.790 495 L CB 0.061 42.029 42.059 -0.151 0.000 0.942 495 L HN 0.679 nan 8.230 nan 0.000 0.452 496 R N -1.740 118.805 120.500 0.075 0.000 2.979 496 R HA 0.134 4.474 4.340 0.000 0.000 0.286 496 R C -1.321 175.060 176.300 0.135 0.000 0.972 496 R CA -0.893 55.253 56.100 0.077 0.000 0.828 496 R CB 0.355 30.686 30.300 0.051 0.000 1.368 496 R HN -0.146 nan 8.270 nan 0.000 0.511 497 Q N 1.723 121.623 119.800 0.166 0.000 2.757 497 Q HA -0.125 4.215 4.340 0.000 0.000 0.366 497 Q C -0.398 175.763 176.000 0.268 0.000 1.083 497 Q CA 1.592 57.557 55.803 0.269 0.000 1.146 497 Q CB 0.063 28.914 28.738 0.189 0.000 1.060 497 Q HN 0.620 nan 8.270 nan 0.000 0.416 498 K N -0.710 119.936 120.400 0.409 0.000 3.363 498 K HA -0.186 4.134 4.320 0.000 0.000 0.313 498 K C -0.552 176.160 176.600 0.188 0.000 1.259 498 K CA 1.324 57.812 56.287 0.334 0.000 0.942 498 K CB -1.666 30.980 32.500 0.244 0.000 1.229 498 K HN 0.604 nan 8.250 nan 0.000 0.440 499 T N 0.986 115.643 114.554 0.173 0.000 2.864 499 T HA 0.544 4.894 4.350 0.000 0.000 0.310 499 T C -0.726 174.087 174.700 0.188 0.000 1.040 499 T CA -0.658 61.524 62.100 0.135 0.000 0.977 499 T CB 0.405 69.337 68.868 0.107 0.000 0.976 499 T HN 0.302 nan 8.240 nan 0.000 0.459 500 Y N 1.477 121.703 120.300 -0.123 0.000 2.702 500 Y HA 0.745 5.295 4.550 0.000 0.000 0.336 500 Y C -1.973 173.399 175.900 -0.881 0.000 1.203 500 Y CA -1.961 55.839 58.100 -0.500 0.000 1.072 500 Y CB 0.878 38.709 38.460 -1.050 0.000 1.327 500 Y HN 0.604 nan 8.280 nan 0.000 0.456 501 I N -0.062 119.937 120.570 -0.953 0.000 2.730 501 I HA 0.801 4.971 4.170 0.000 0.000 0.298 501 I C -1.459 174.223 176.117 -0.725 0.000 1.089 501 I CA -1.120 59.520 61.300 -1.099 0.000 1.041 501 I CB 2.623 39.753 38.000 -1.451 0.000 1.235 501 I HN 0.792 nan 8.210 nan 0.000 0.423 502 Q N 2.313 121.761 119.800 -0.587 0.000 2.421 502 Q HA 0.410 4.751 4.340 0.000 0.000 0.280 502 Q C -1.791 174.191 176.000 -0.030 0.000 1.085 502 Q CA -0.873 54.748 55.803 -0.303 0.000 0.807 502 Q CB 2.914 31.441 28.738 -0.352 0.000 1.405 502 Q HN 0.570 nan 8.270 nan 0.000 0.419 503 D N 1.964 122.448 120.400 0.141 0.000 2.473 503 D HA 0.294 4.935 4.640 0.000 0.000 0.226 503 D C -0.541 175.726 176.300 -0.055 0.000 1.089 503 D CA -0.200 53.866 54.000 0.111 0.000 0.883 503 D CB 0.623 41.454 40.800 0.052 0.000 1.029 503 D HN 0.282 nan 8.370 nan 0.000 0.517 504 I N 2.272 122.813 120.570 -0.047 0.000 2.472 504 I HA 0.124 4.294 4.170 0.000 0.000 0.290 504 I C 0.410 176.443 176.117 -0.141 0.000 1.016 504 I CA -0.592 60.672 61.300 -0.059 0.000 1.348 504 I CB 0.150 38.151 38.000 0.002 0.000 1.417 504 I HN 0.227 nan 8.210 nan 0.000 0.521 505 Y N 5.504 125.767 120.300 -0.061 0.000 2.465 505 Y HA 0.200 4.750 4.550 0.000 0.000 0.331 505 Y C 0.532 176.426 175.900 -0.011 0.000 1.102 505 Y CA -0.105 57.911 58.100 -0.139 0.000 1.358 505 Y CB 0.623 38.936 38.460 -0.244 0.000 1.213 505 Y HN 0.352 nan 8.280 nan 0.000 0.525 506 M N 3.547 123.283 119.600 0.227 0.000 2.465 506 M HA 0.402 4.882 4.480 0.000 0.000 0.316 506 M C -0.886 175.536 176.300 0.202 0.000 1.121 506 M CA -1.316 54.087 55.300 0.172 0.000 0.934 506 M CB 1.976 34.644 32.600 0.114 0.000 1.692 506 M HN 0.430 nan 8.290 nan 0.000 0.444 507 K N 1.259 121.735 120.400 0.127 0.000 2.427 507 K HA 0.401 4.721 4.320 0.000 0.000 0.252 507 K C -1.149 175.484 176.600 0.055 0.000 0.931 507 K CA -0.293 56.052 56.287 0.096 0.000 0.793 507 K CB 1.784 34.333 32.500 0.081 0.000 1.211 507 K HN 0.671 nan 8.250 nan 0.000 0.426 508 E N 2.588 122.812 120.200 0.040 0.000 2.259 508 E HA 0.340 4.690 4.350 0.000 0.000 0.281 508 E C -1.140 175.469 176.600 0.015 0.000 1.037 508 E CA -0.567 55.847 56.400 0.025 0.000 0.854 508 E CB 0.835 30.546 29.700 0.018 0.000 1.051 508 E HN 0.336 nan 8.360 nan 0.000 0.409 509 V N 5.965 125.885 119.914 0.011 0.000 2.380 509 V HA 0.142 4.262 4.120 0.000 0.000 0.268 509 V C -1.103 174.992 176.094 0.003 0.000 1.008 509 V CA -0.775 61.529 62.300 0.006 0.000 0.823 509 V CB 1.035 32.861 31.823 0.005 0.000 1.053 509 V HN 0.917 nan 8.190 nan 0.000 0.446 510 D N 3.940 124.340 120.400 0.001 0.000 4.044 510 D HA -0.161 4.480 4.640 0.000 0.000 0.242 510 D C 1.297 177.597 176.300 0.001 0.000 1.076 510 D CA 1.326 55.325 54.000 -0.001 0.000 1.171 510 D CB -0.625 40.173 40.800 -0.003 0.000 0.866 510 D HN 1.094 nan 8.370 nan 0.000 0.413 511 G N 2.411 111.212 108.800 0.002 0.000 3.815 511 G HA2 -0.443 3.517 3.960 0.000 0.000 0.223 511 G HA3 -0.443 3.517 3.960 0.000 0.000 0.223 511 G C 0.646 175.550 174.900 0.006 0.000 1.393 511 G CA 1.396 46.498 45.100 0.003 0.000 1.209 511 G HN 0.576 nan 8.290 nan 0.000 0.635 512 K N -0.037 120.366 120.400 0.005 0.000 2.187 512 K HA 0.564 4.884 4.320 0.000 0.000 0.247 512 K C -0.492 176.116 176.600 0.013 0.000 1.019 512 K CA -0.459 55.833 56.287 0.007 0.000 0.893 512 K CB 0.746 33.248 32.500 0.004 0.000 1.025 512 K HN 0.181 nan 8.250 nan 0.000 0.500 513 L N 1.560 122.793 121.223 0.016 0.000 2.362 513 L HA 0.381 4.721 4.340 0.000 0.000 0.275 513 L C -0.957 175.926 176.870 0.022 0.000 0.998 513 L CA -0.490 54.364 54.840 0.025 0.000 0.820 513 L CB 1.758 43.835 42.059 0.031 0.000 1.270 513 L HN 0.500 nan 8.230 nan 0.000 0.415 514 V N 0.368 120.298 119.914 0.027 0.000 3.141 514 V HA 0.689 4.809 4.120 0.000 0.000 0.312 514 V C -0.422 175.689 176.094 0.028 0.000 1.157 514 V CA -1.139 61.172 62.300 0.018 0.000 1.041 514 V CB 1.801 33.628 31.823 0.007 0.000 1.071 514 V HN 0.636 nan 8.190 nan 0.000 0.441 515 E N 1.332 121.537 120.200 0.008 0.000 2.417 515 E HA 0.509 4.859 4.350 0.000 0.000 0.261 515 E C 0.433 177.041 176.600 0.014 0.000 1.000 515 E CA 1.174 57.576 56.400 0.004 0.000 0.919 515 E CB 0.600 30.268 29.700 -0.054 0.000 0.955 515 E HN 1.085 nan 8.360 nan 0.000 0.455 516 G N 1.250 110.090 108.800 0.067 0.000 2.820 516 G HA2 0.542 4.502 3.960 0.000 0.000 0.291 516 G HA3 0.542 4.502 3.960 0.000 0.000 0.291 516 G C -0.539 174.373 174.900 0.019 0.000 1.323 516 G CA -0.514 44.629 45.100 0.071 0.000 1.055 516 G HN 0.522 nan 8.290 nan 0.000 0.520 517 S N -0.934 114.746 115.700 -0.034 0.000 2.747 517 S HA 0.560 5.030 4.470 0.000 0.000 0.300 517 S C -2.020 172.302 174.600 -0.463 0.000 1.121 517 S CA -1.179 56.925 58.200 -0.160 0.000 0.995 517 S CB 2.305 65.464 63.200 -0.068 0.000 1.113 517 S HN 0.180 nan 8.310 nan 0.000 0.547 518 P HA 0.007 nan 4.420 nan 0.000 0.222 518 P C -0.112 177.079 177.300 -0.182 0.000 1.147 518 P CA 1.204 63.830 63.100 -0.790 0.000 0.790 518 P CB -0.148 31.290 31.700 -0.437 0.000 0.780 519 D N -1.569 118.788 120.400 -0.072 0.000 2.338 519 D HA -0.031 4.609 4.640 0.000 0.000 0.224 519 D C 0.435 176.755 176.300 0.034 0.000 0.967 519 D CA 0.579 54.584 54.000 0.008 0.000 0.896 519 D CB -0.584 40.204 40.800 -0.020 0.000 1.028 519 D HN 0.124 nan 8.370 nan 0.000 0.493 520 D N -0.048 120.376 120.400 0.039 0.000 2.485 520 D HA 0.283 4.923 4.640 0.000 0.000 0.221 520 D C -1.266 175.119 176.300 0.142 0.000 1.112 520 D CA -0.722 53.301 54.000 0.037 0.000 0.911 520 D CB -0.091 40.719 40.800 0.015 0.000 1.019 520 D HN 0.215 nan 8.370 nan 0.000 0.516 521 Y N -0.293 119.993 120.300 -0.022 0.000 2.662 521 Y HA 0.409 4.959 4.550 0.000 0.000 0.334 521 Y C -0.134 175.795 175.900 0.048 0.000 1.185 521 Y CA -0.584 57.536 58.100 0.033 0.000 1.074 521 Y CB 0.854 39.375 38.460 0.102 0.000 1.330 521 Y HN 0.015 nan 8.280 nan 0.000 0.458 522 T N -2.646 111.956 114.554 0.081 0.000 2.969 522 T HA 0.408 4.758 4.350 0.000 0.000 0.258 522 T C -0.470 174.304 174.700 0.123 0.000 0.962 522 T CA 0.470 62.556 62.100 -0.024 0.000 0.903 522 T CB 0.332 69.194 68.868 -0.010 0.000 1.177 522 T HN 0.582 nan 8.240 nan 0.000 0.511 523 D N -0.084 120.487 120.400 0.284 0.000 2.552 523 D HA 0.590 5.230 4.640 0.000 0.000 0.239 523 D C -1.379 175.065 176.300 0.241 0.000 1.139 523 D CA -0.675 53.459 54.000 0.223 0.000 0.914 523 D CB 1.856 42.732 40.800 0.127 0.000 1.461 523 D HN 0.003 nan 8.370 nan 0.000 0.462 524 I N 1.665 122.315 120.570 0.133 0.000 2.382 524 I HA 0.235 4.406 4.170 0.000 0.000 0.285 524 I C -0.166 175.988 176.117 0.061 0.000 1.007 524 I CA -0.608 60.721 61.300 0.049 0.000 1.142 524 I CB 1.173 39.175 38.000 0.004 0.000 1.289 524 I HN 0.242 nan 8.210 nan 0.000 0.453 525 K N 6.550 126.980 120.400 0.051 0.000 2.248 525 K HA 0.264 4.584 4.320 0.000 0.000 0.281 525 K C -0.967 175.692 176.600 0.098 0.000 1.054 525 K CA -0.434 55.892 56.287 0.065 0.000 0.903 525 K CB 0.853 33.372 32.500 0.032 0.000 1.077 525 K HN 0.291 nan 8.250 nan 0.000 0.474 526 F N 3.054 122.976 119.950 -0.047 0.000 2.427 526 F HA 0.242 4.770 4.527 0.000 0.000 0.352 526 F C -0.226 175.506 175.800 -0.114 0.000 1.100 526 F CA 0.114 58.073 58.000 -0.068 0.000 1.191 526 F CB 1.309 40.276 39.000 -0.055 0.000 1.128 526 F HN 0.375 nan 8.300 nan 0.000 0.533 527 S N 4.854 120.109 115.700 -0.742 0.000 2.557 527 S HA 0.782 5.252 4.470 0.000 0.000 0.291 527 S C -1.652 172.371 174.600 -0.963 0.000 1.116 527 S CA -0.584 57.226 58.200 -0.651 0.000 0.992 527 S CB 1.156 64.145 63.200 -0.352 0.000 1.028 527 S HN 0.442 nan 8.310 nan 0.000 0.484 528 V N 5.674 125.107 119.914 -0.801 0.000 2.487 528 V HA 0.617 4.737 4.120 0.000 0.000 0.298 528 V C -0.894 174.799 176.094 -0.668 0.000 1.028 528 V CA -0.896 60.898 62.300 -0.845 0.000 0.860 528 V CB 1.946 33.362 31.823 -0.679 0.000 0.991 528 V HN 0.703 nan 8.190 nan 0.000 0.427 529 K N 3.122 123.019 120.400 -0.839 0.000 2.394 529 K HA 0.665 4.985 4.320 0.000 0.000 0.260 529 K C -1.095 175.296 176.600 -0.348 0.000 0.967 529 K CA -0.215 55.703 56.287 -0.614 0.000 0.855 529 K CB 1.710 33.699 32.500 -0.852 0.000 1.101 529 K HN 0.728 nan 8.250 nan 0.000 0.433 530 C N 1.809 121.019 119.300 -0.150 0.000 2.811 530 C HA 0.593 5.053 4.460 0.000 0.000 0.352 530 C C -0.310 174.719 174.990 0.064 0.000 1.098 530 C CA -0.718 58.314 59.018 0.024 0.000 1.295 530 C CB 0.868 28.686 27.740 0.130 0.000 1.758 530 C HN 0.922 nan 8.230 nan 0.000 0.488 531 A N 3.584 126.481 122.820 0.128 0.000 2.522 531 A HA 0.471 4.791 4.320 0.000 0.000 0.256 531 A C 1.518 179.229 177.584 0.211 0.000 1.086 531 A CA 1.257 53.378 52.037 0.139 0.000 0.763 531 A CB -0.580 18.504 19.000 0.140 0.000 1.024 531 A HN 2.680 nan 8.150 nan 0.000 0.502 532 G N 1.704 110.567 108.800 0.105 0.000 2.205 532 G HA2 -0.281 3.680 3.960 0.000 0.000 0.261 532 G HA3 -0.281 3.680 3.960 0.000 0.000 0.261 532 G C 0.437 175.187 174.900 -0.249 0.000 0.980 532 G CA 0.471 45.618 45.100 0.078 0.000 0.632 532 G HN 1.081 nan 8.290 nan 0.000 0.533 533 M N 3.205 122.585 119.600 -0.366 0.000 2.217 533 M HA 0.451 4.931 4.480 0.000 0.000 0.352 533 M C 1.251 177.347 176.300 -0.340 0.000 1.376 533 M CA 0.557 55.471 55.300 -0.643 0.000 1.107 533 M CB 0.446 32.826 32.600 -0.366 0.000 1.723 533 M HN 0.470 nan 8.290 nan 0.000 0.461 534 T N 0.578 114.934 114.554 -0.331 0.000 2.882 534 T HA 0.190 4.540 4.350 0.000 0.000 0.287 534 T C 0.691 175.313 174.700 -0.129 0.000 1.014 534 T CA -0.866 61.127 62.100 -0.178 0.000 1.049 534 T CB 0.840 69.624 68.868 -0.141 0.000 1.001 534 T HN 0.648 nan 8.240 nan 0.000 0.525 535 D N 0.141 120.489 120.400 -0.088 0.000 2.149 535 D HA -0.102 4.538 4.640 0.000 0.000 0.198 535 D C 1.882 178.158 176.300 -0.040 0.000 0.990 535 D CA 1.267 55.229 54.000 -0.064 0.000 0.839 535 D CB -0.094 40.679 40.800 -0.045 0.000 0.948 535 D HN 0.677 nan 8.370 nan 0.000 0.460 536 K N 0.157 120.537 120.400 -0.033 0.000 2.057 536 K HA -0.086 4.234 4.320 0.000 0.000 0.207 536 K C 2.217 178.826 176.600 0.015 0.000 1.049 536 K CA 0.764 57.047 56.287 -0.006 0.000 0.931 536 K CB -0.085 32.412 32.500 -0.005 0.000 0.714 536 K HN 0.132 nan 8.250 nan 0.000 0.440 537 I N 0.868 121.438 120.570 -0.001 0.000 2.315 537 I HA -0.248 3.922 4.170 0.000 0.000 0.248 537 I C 2.109 178.282 176.117 0.094 0.000 1.117 537 I CA 1.098 62.437 61.300 0.065 0.000 1.404 537 I CB -0.151 37.859 38.000 0.017 0.000 1.071 537 I HN 0.100 nan 8.210 nan 0.000 0.419 538 K N 1.100 121.498 120.400 -0.003 0.000 2.160 538 K HA -0.223 4.098 4.320 0.000 0.000 0.206 538 K C 1.984 178.603 176.600 0.032 0.000 1.047 538 K CA 1.473 57.737 56.287 -0.038 0.000 0.930 538 K CB -0.117 32.317 32.500 -0.110 0.000 0.720 538 K HN 0.295 nan 8.250 nan 0.000 0.450 539 K N 0.465 120.898 120.400 0.055 0.000 2.288 539 K HA -0.074 4.246 4.320 0.000 0.000 0.201 539 K C 1.643 178.307 176.600 0.107 0.000 1.048 539 K CA 0.718 57.055 56.287 0.083 0.000 0.956 539 K CB 0.202 32.736 32.500 0.056 0.000 0.746 539 K HN 0.125 nan 8.250 nan 0.000 0.461 540 E N 0.587 120.876 120.200 0.149 0.000 2.285 540 E HA -0.034 4.316 4.350 0.000 0.000 0.194 540 E C 0.262 177.005 176.600 0.238 0.000 0.997 540 E CA 0.361 56.889 56.400 0.214 0.000 0.845 540 E CB 0.199 30.083 29.700 0.305 0.000 0.782 540 E HN 0.003 nan 8.360 nan 0.000 0.491 541 V N 2.459 122.455 119.914 0.137 0.000 2.614 541 V HA 0.093 4.213 4.120 0.000 0.000 0.291 541 V C 0.762 176.886 176.094 0.049 0.000 1.049 541 V CA 0.147 62.426 62.300 -0.034 0.000 1.038 541 V CB 1.092 32.800 31.823 -0.192 0.000 0.980 541 V HN 0.224 nan 8.190 nan 0.000 0.481 542 T N 0.547 115.086 114.554 -0.026 0.000 2.742 542 T HA 0.498 4.848 4.350 0.000 0.000 0.282 542 T C 0.467 175.152 174.700 -0.024 0.000 1.025 542 T CA -0.468 61.531 62.100 -0.169 0.000 1.020 542 T CB 0.989 69.790 68.868 -0.112 0.000 1.317 542 T HN 0.130 nan 8.240 nan 0.000 0.538 543 F N 0.860 120.734 119.950 -0.126 0.000 2.365 543 F HA 0.131 4.658 4.527 0.000 0.000 0.300 543 F C 2.299 178.133 175.800 0.057 0.000 1.090 543 F CA 1.062 59.068 58.000 0.010 0.000 1.408 543 F CB -0.144 38.842 39.000 -0.023 0.000 1.060 543 F HN 0.584 nan 8.300 nan 0.000 0.534 544 E N -0.449 119.862 120.200 0.185 0.000 2.140 544 E HA -0.086 4.264 4.350 0.000 0.000 0.191 544 E C 1.695 178.373 176.600 0.130 0.000 0.973 544 E CA 0.923 57.408 56.400 0.143 0.000 0.829 544 E CB -0.287 29.474 29.700 0.101 0.000 0.781 544 E HN 0.369 nan 8.360 nan 0.000 0.466 545 N N -0.125 118.658 118.700 0.137 0.000 2.299 545 N HA -0.066 4.674 4.740 0.000 0.000 0.187 545 N C -0.159 175.441 175.510 0.150 0.000 1.099 545 N CA -0.128 53.033 53.050 0.185 0.000 0.867 545 N CB -0.320 38.342 38.487 0.291 0.000 0.974 545 N HN 0.011 nan 8.380 nan 0.000 0.477 546 F N 2.321 122.204 119.950 -0.112 0.000 2.651 546 F HA 0.329 4.856 4.527 0.000 0.000 0.347 546 F C -0.124 175.615 175.800 -0.102 0.000 1.284 546 F CA -0.354 57.514 58.000 -0.220 0.000 1.175 546 F CB -0.424 38.397 39.000 -0.298 0.000 1.542 546 F HN -0.122 nan 8.300 nan 0.000 0.661 547 K N 2.104 122.326 120.400 -0.297 0.000 2.495 547 K HA 0.520 4.840 4.320 0.000 0.000 0.268 547 K C -1.147 175.326 176.600 -0.210 0.000 1.008 547 K CA -1.222 54.923 56.287 -0.236 0.000 0.882 547 K CB 2.152 34.618 32.500 -0.057 0.000 1.443 547 K HN -0.048 nan 8.250 nan 0.000 0.447 548 V N 1.662 121.476 119.914 -0.167 0.000 2.529 548 V HA 0.238 4.358 4.120 0.000 0.000 0.292 548 V C 1.229 177.293 176.094 -0.051 0.000 1.028 548 V CA 1.496 63.728 62.300 -0.113 0.000 1.074 548 V CB 0.095 31.863 31.823 -0.092 0.000 0.958 548 V HN 1.127 nan 8.190 nan 0.000 0.481 549 G N 4.439 113.218 108.800 -0.036 0.000 2.231 549 G HA2 -0.240 3.720 3.960 0.000 0.000 0.206 549 G HA3 -0.240 3.720 3.960 0.000 0.000 0.206 549 G C 0.086 174.993 174.900 0.012 0.000 0.996 549 G CA -0.085 45.001 45.100 -0.024 0.000 0.645 549 G HN 0.821 nan 8.290 nan 0.000 0.498 550 F N 2.799 122.706 119.950 -0.073 0.000 2.612 550 F HA 0.512 5.039 4.527 0.000 0.000 0.389 550 F C 0.407 176.210 175.800 0.006 0.000 1.055 550 F CA 0.965 58.957 58.000 -0.014 0.000 1.232 550 F CB 0.905 39.915 39.000 0.017 0.000 1.044 550 F HN 0.172 nan 8.300 nan 0.000 0.560 551 S N 6.578 121.851 115.700 -0.712 0.000 2.575 551 S HA 0.666 5.136 4.470 0.000 0.000 0.278 551 S C -1.323 172.983 174.600 -0.489 0.000 1.139 551 S CA -0.877 57.061 58.200 -0.437 0.000 0.954 551 S CB 0.711 63.776 63.200 -0.226 0.000 1.054 551 S HN 0.674 nan 8.310 nan 0.000 0.483 552 R N 2.858 123.214 120.500 -0.240 0.000 2.621 552 R HA 0.337 4.677 4.340 0.000 0.000 0.284 552 R C -0.812 175.486 176.300 -0.002 0.000 0.998 552 R CA -0.751 55.275 56.100 -0.124 0.000 0.895 552 R CB 1.580 31.837 30.300 -0.073 0.000 1.195 552 R HN 0.635 nan 8.270 nan 0.000 0.450 553 K N 4.347 124.740 120.400 -0.012 0.000 2.518 553 K HA 0.218 4.538 4.320 0.000 0.000 0.244 553 K C 0.123 176.736 176.600 0.022 0.000 1.232 553 K CA 0.135 56.430 56.287 0.014 0.000 1.189 553 K CB 0.018 32.517 32.500 -0.002 0.000 1.737 553 K HN 0.563 nan 8.250 nan 0.000 0.333 554 M N 0.326 119.949 119.600 0.039 0.000 4.307 554 M HA 0.244 4.724 4.480 0.000 0.000 0.538 554 M C -0.952 175.361 176.300 0.021 0.000 1.979 554 M CA -0.661 54.656 55.300 0.028 0.000 0.596 554 M CB 0.376 32.990 32.600 0.024 0.000 1.471 554 M HN -0.084 nan 8.290 nan 0.000 0.585 555 K N 2.716 123.139 120.400 0.039 0.000 2.240 555 K HA 0.575 4.895 4.320 0.000 0.000 0.271 555 K C -2.704 173.911 176.600 0.025 0.000 1.018 555 K CA -1.459 54.841 56.287 0.021 0.000 0.874 555 K CB 1.419 33.956 32.500 0.061 0.000 1.098 555 K HN -0.039 nan 8.250 nan 0.000 0.458 556 P HA -0.029 nan 4.420 nan 0.000 0.267 556 P C -1.523 175.792 177.300 0.026 0.000 1.209 556 P CA 0.099 63.205 63.100 0.011 0.000 0.763 556 P CB 0.384 32.077 31.700 -0.012 0.000 0.816 557 K N 4.352 124.774 120.400 0.037 0.000 2.270 557 K HA 0.626 4.946 4.320 0.000 0.000 0.255 557 K C -2.883 173.749 176.600 0.053 0.000 0.936 557 K CA -2.511 53.802 56.287 0.045 0.000 0.809 557 K CB 1.651 34.179 32.500 0.046 0.000 1.131 557 K HN 0.137 nan 8.250 nan 0.000 0.427 558 P HA 0.087 nan 4.420 nan 0.000 0.282 558 P C -0.819 176.514 177.300 0.055 0.000 1.262 558 P CA -0.493 62.652 63.100 0.075 0.000 0.773 558 P CB 1.199 32.947 31.700 0.080 0.000 0.879 559 V N 4.604 124.545 119.914 0.044 0.000 2.409 559 V HA 0.193 4.313 4.120 0.000 0.000 0.291 559 V C 0.412 176.497 176.094 -0.015 0.000 1.020 559 V CA -0.670 61.642 62.300 0.021 0.000 0.848 559 V CB 1.573 33.407 31.823 0.018 0.000 0.990 559 V HN 0.449 nan 8.190 nan 0.000 0.430 560 Q N 3.731 123.520 119.800 -0.018 0.000 2.296 560 Q HA 0.482 4.822 4.340 0.000 0.000 0.262 560 Q C -0.257 175.691 176.000 -0.088 0.000 0.981 560 Q CA 0.036 55.797 55.803 -0.069 0.000 0.905 560 Q CB 1.872 30.586 28.738 -0.041 0.000 1.186 560 Q HN 0.770 nan 8.270 nan 0.000 0.399 561 V N -0.223 119.611 119.914 -0.134 0.000 3.160 561 V HA 0.610 4.730 4.120 0.000 0.000 0.310 561 V C -2.740 173.271 176.094 -0.139 0.000 1.181 561 V CA -3.127 59.108 62.300 -0.108 0.000 1.047 561 V CB 1.647 33.426 31.823 -0.074 0.000 1.068 561 V HN 0.459 nan 8.190 nan 0.000 0.441 562 P HA 0.340 nan 4.420 nan 0.000 0.261 562 P C 0.913 178.151 177.300 -0.103 0.000 1.203 562 P CA 1.977 65.022 63.100 -0.091 0.000 0.767 562 P CB 0.417 32.087 31.700 -0.051 0.000 0.785 563 G N 2.219 110.934 108.800 -0.141 0.000 2.376 563 G HA2 0.035 3.995 3.960 0.000 0.000 0.208 563 G HA3 0.035 3.995 3.960 0.000 0.000 0.208 563 G C 0.354 174.994 174.900 -0.434 0.000 1.032 563 G CA 0.125 45.142 45.100 -0.139 0.000 0.641 563 G HN 0.934 nan 8.290 nan 0.000 0.503 564 G N -1.634 106.759 108.800 -0.679 0.000 2.498 564 G HA2 0.555 4.515 3.960 0.000 0.000 0.181 564 G HA3 0.555 4.515 3.960 0.000 0.000 0.181 564 G C -1.586 172.786 174.900 -0.878 0.000 1.169 564 G CA 0.528 44.800 45.100 -1.381 0.000 0.992 564 G HN 1.246 nan 8.290 nan 0.000 0.490 565 V N 0.136 119.462 119.914 -0.980 0.000 2.628 565 V HA 0.735 4.856 4.120 0.000 0.000 0.306 565 V C -0.338 175.701 176.094 -0.092 0.000 1.045 565 V CA -0.633 61.431 62.300 -0.394 0.000 0.905 565 V CB 1.589 33.204 31.823 -0.346 0.000 0.997 565 V HN 0.660 nan 8.190 nan 0.000 0.436 566 V N 5.270 125.203 119.914 0.030 0.000 2.604 566 V HA 0.478 4.598 4.120 0.000 0.000 0.305 566 V C -0.248 175.930 176.094 0.139 0.000 1.043 566 V CA -0.662 61.721 62.300 0.137 0.000 0.888 566 V CB 1.993 33.867 31.823 0.084 0.000 0.995 566 V HN 0.638 nan 8.190 nan 0.000 0.429 567 L N 4.658 125.978 121.223 0.162 0.000 2.331 567 L HA 0.556 4.896 4.340 0.000 0.000 0.278 567 L C -0.551 176.354 176.870 0.059 0.000 1.106 567 L CA -0.254 54.643 54.840 0.096 0.000 0.824 567 L CB 1.358 43.449 42.059 0.052 0.000 1.142 567 L HN 0.353 nan 8.230 nan 0.000 0.443 568 V N 1.978 121.919 119.914 0.046 0.000 2.709 568 V HA 0.238 4.358 4.120 0.000 0.000 0.308 568 V C -0.487 175.624 176.094 0.029 0.000 1.062 568 V CA -0.967 61.353 62.300 0.034 0.000 0.901 568 V CB 2.191 34.032 31.823 0.031 0.000 1.003 568 V HN 0.592 nan 8.190 nan 0.000 0.425 569 D N 2.993 123.406 120.400 0.023 0.000 2.458 569 D HA 0.304 4.944 4.640 0.000 0.000 0.243 569 D C -0.430 175.886 176.300 0.027 0.000 1.146 569 D CA 0.704 54.718 54.000 0.023 0.000 0.877 569 D CB 1.205 42.015 40.800 0.016 0.000 1.176 569 D HN 0.729 nan 8.370 nan 0.000 0.461 570 D N -0.342 120.081 120.400 0.038 0.000 2.732 570 D HA 0.243 4.883 4.640 0.000 0.000 0.229 570 D C -1.054 175.285 176.300 0.065 0.000 1.152 570 D CA -0.600 53.428 54.000 0.046 0.000 0.854 570 D CB 1.225 42.058 40.800 0.055 0.000 1.590 570 D HN 0.013 nan 8.370 nan 0.000 0.468 571 T N 2.382 116.966 114.554 0.051 0.000 2.799 571 T HA 0.222 4.572 4.350 0.000 0.000 0.296 571 T C -0.258 174.505 174.700 0.105 0.000 0.947 571 T CA -0.032 62.098 62.100 0.050 0.000 1.141 571 T CB -0.174 68.695 68.868 0.002 0.000 0.891 571 T HN 0.257 nan 8.240 nan 0.000 0.533 572 F N 3.277 123.215 119.950 -0.020 0.000 2.436 572 F HA 0.548 5.075 4.527 0.000 0.000 0.340 572 F C -0.101 175.691 175.800 -0.013 0.000 1.113 572 F CA -0.452 57.549 58.000 0.002 0.000 1.022 572 F CB 1.331 40.350 39.000 0.032 0.000 1.128 572 F HN 0.502 nan 8.300 nan 0.000 0.466 573 T N 6.792 120.890 114.554 -0.760 0.000 2.916 573 T HA 0.474 4.824 4.350 0.000 0.000 0.298 573 T C -0.367 173.896 174.700 -0.729 0.000 1.031 573 T CA -0.587 61.193 62.100 -0.533 0.000 0.993 573 T CB 1.546 70.248 68.868 -0.277 0.000 1.045 573 T HN 0.450 nan 8.240 nan 0.000 0.454 574 I N 3.453 123.816 120.570 -0.346 0.000 2.421 574 I HA 0.202 4.372 4.170 0.000 0.000 0.291 574 I C 0.741 176.757 176.117 -0.168 0.000 1.089 574 I CA -0.523 60.649 61.300 -0.214 0.000 1.354 574 I CB 0.306 38.279 38.000 -0.045 0.000 1.413 574 I HN 0.257 nan 8.210 nan 0.000 0.513 575 K N 0.000 120.303 120.400 -0.161 0.000 2.780 575 K HA 0.000 4.320 4.320 0.000 0.000 0.191 575 K CA 0.000 56.224 56.287 -0.104 0.000 0.838 575 K CB 0.000 32.447 32.500 -0.089 0.000 1.064 575 K HN 0.000 nan 8.250 nan 0.000 0.543