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_A 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 56.086 56.100 -0.024 0.000 0.921 6 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 7 K N 2.896 123.294 120.400 -0.003 0.000 2.126 7 K HA 0.516 4.836 4.320 0.000 0.000 0.257 7 K C 0.275 176.877 176.600 0.003 0.000 1.007 7 K CA -0.241 56.032 56.287 -0.023 0.000 0.928 7 K CB 0.987 33.528 32.500 0.069 0.000 1.013 7 K HN 0.321 nan 8.250 nan 0.000 0.473 8 M N 2.040 121.550 119.600 -0.151 0.000 2.395 8 M HA 0.362 4.843 4.480 0.000 0.000 0.307 8 M C -1.430 174.793 176.300 -0.129 0.000 1.091 8 M CA -0.775 54.529 55.300 0.005 0.000 0.919 8 M CB 1.496 34.049 32.600 -0.078 0.000 1.662 8 M HN 0.417 nan 8.290 nan 0.000 0.440 9 Y N -0.146 120.312 120.300 0.263 0.000 2.462 9 Y HA 0.501 5.051 4.550 0.000 0.000 0.346 9 Y C 0.039 176.099 175.900 0.267 0.000 0.976 9 Y CA -0.806 57.458 58.100 0.273 0.000 1.044 9 Y CB 2.324 40.993 38.460 0.350 0.000 1.230 9 Y HN 0.597 nan 8.280 nan 0.000 0.455 10 S N 2.082 117.962 115.700 0.299 0.000 2.457 10 S HA 0.715 5.185 4.470 0.000 0.000 0.289 10 S C -0.916 173.709 174.600 0.041 0.000 1.163 10 S CA -0.241 58.043 58.200 0.140 0.000 1.078 10 S CB -0.180 63.042 63.200 0.037 0.000 0.987 10 S HN 0.708 nan 8.310 nan 0.000 0.482 11 C N 3.406 122.572 119.300 -0.224 0.000 2.889 11 C HA 1.011 5.471 4.460 0.000 0.000 0.307 11 C C -0.000 174.570 174.990 -0.699 0.000 1.251 11 C CA -0.579 58.096 59.018 -0.571 0.000 1.593 11 C CB 0.967 28.002 27.740 -1.174 0.000 2.104 11 C HN 1.059 nan 8.230 nan 0.000 0.476 12 A N 1.248 123.769 122.820 -0.498 0.000 2.547 12 A HA 0.863 5.183 4.320 0.000 0.000 0.297 12 A C -1.374 176.157 177.584 -0.089 0.000 1.056 12 A CA -0.330 51.585 52.037 -0.204 0.000 0.688 12 A CB 0.807 19.734 19.000 -0.120 0.000 1.282 12 A HN 0.739 nan 8.150 nan 0.000 0.400 13 F N 0.723 120.689 119.950 0.027 0.000 2.523 13 F HA 0.628 5.155 4.527 0.000 0.000 0.329 13 F C 0.355 175.981 175.800 -0.290 0.000 1.061 13 F CA -0.775 57.112 58.000 -0.188 0.000 0.967 13 F CB 1.918 40.769 39.000 -0.248 0.000 1.218 13 F HN 0.438 nan 8.300 nan 0.000 0.480 14 E N 1.434 121.438 120.200 -0.327 0.000 2.224 14 E HA 0.313 4.663 4.350 0.000 0.000 0.265 14 E C -0.848 175.298 176.600 -0.755 0.000 0.878 14 E CA -0.371 55.675 56.400 -0.590 0.000 0.759 14 E CB 2.237 31.229 29.700 -1.181 0.000 1.164 14 E HN 0.706 nan 8.360 nan 0.000 0.414 15 T N -1.193 113.230 114.554 -0.218 0.000 2.907 15 T HA 0.648 4.998 4.350 0.000 0.000 0.290 15 T C 0.347 175.275 174.700 0.379 0.000 1.066 15 T CA -0.784 61.292 62.100 -0.040 0.000 1.012 15 T CB 1.487 70.203 68.868 -0.254 0.000 1.184 15 T HN 0.308 nan 8.240 nan 0.000 0.522 16 T N -1.297 113.467 114.554 0.350 0.000 2.918 16 T HA 0.477 4.827 4.350 0.000 0.000 0.283 16 T C 0.764 175.604 174.700 0.233 0.000 1.001 16 T CA -0.604 61.671 62.100 0.290 0.000 1.041 16 T CB 0.858 69.850 68.868 0.207 0.000 1.028 16 T HN 0.694 nan 8.240 nan 0.000 0.511 17 T N -0.394 114.263 114.554 0.172 0.000 3.092 17 T HA 0.232 4.582 4.350 0.000 0.000 0.258 17 T C 0.347 175.109 174.700 0.104 0.000 1.031 17 T CA -0.331 61.855 62.100 0.143 0.000 0.925 17 T CB -0.066 68.875 68.868 0.122 0.000 1.036 17 T HN 0.505 nan 8.240 nan 0.000 0.544 18 K N 1.222 121.677 120.400 0.091 0.000 2.205 18 K HA 0.406 4.726 4.320 0.000 0.000 0.279 18 K C 0.885 177.518 176.600 0.056 0.000 1.027 18 K CA -0.447 55.876 56.287 0.060 0.000 0.932 18 K CB 1.648 34.175 32.500 0.046 0.000 1.032 18 K HN -0.180 nan 8.250 nan 0.000 0.466 19 V N 2.686 122.622 119.914 0.037 0.000 2.287 19 V HA -0.279 3.841 4.120 0.000 0.000 0.248 19 V C 1.516 177.621 176.094 0.018 0.000 1.053 19 V CA 1.902 64.216 62.300 0.023 0.000 1.027 19 V CB -0.545 31.287 31.823 0.015 0.000 0.646 19 V HN 0.755 nan 8.190 nan 0.000 0.447 20 E N 0.215 120.426 120.200 0.020 0.000 2.158 20 E HA -0.047 4.303 4.350 0.000 0.000 0.191 20 E C 0.777 177.393 176.600 0.026 0.000 0.982 20 E CA 0.843 57.254 56.400 0.017 0.000 0.823 20 E CB -0.157 29.551 29.700 0.014 0.000 0.766 20 E HN 0.595 nan 8.360 nan 0.000 0.468 21 D N 0.031 120.455 120.400 0.040 0.000 2.404 21 D HA 0.159 4.799 4.640 0.000 0.000 0.267 21 D C -1.713 174.639 176.300 0.087 0.000 1.194 21 D CA -0.770 53.264 54.000 0.056 0.000 0.910 21 D CB 0.521 41.349 40.800 0.048 0.000 1.090 21 D HN 0.136 nan 8.370 nan 0.000 0.511 22 C N 6.710 126.069 119.300 0.099 0.000 2.293 22 C HA 0.869 5.329 4.460 0.000 0.000 0.323 22 C C -0.627 174.514 174.990 0.250 0.000 1.240 22 C CA -0.419 58.698 59.018 0.164 0.000 1.497 22 C CB -0.806 26.989 27.740 0.092 0.000 2.171 22 C HN 0.747 nan 8.230 nan 0.000 0.465 23 R N 3.804 124.490 120.500 0.309 0.000 2.716 23 R HA 0.622 4.962 4.340 0.000 0.000 0.271 23 R C -1.964 174.366 176.300 0.051 0.000 1.028 23 R CA -0.773 55.481 56.100 0.257 0.000 0.883 23 R CB 0.821 31.222 30.300 0.168 0.000 1.250 23 R HN 0.324 nan 8.270 nan 0.000 0.465 24 V N 2.978 122.791 119.914 -0.167 0.000 2.521 24 V HA 0.059 4.180 4.120 0.000 0.000 0.286 24 V C 0.857 176.906 176.094 -0.076 0.000 1.034 24 V CA -0.033 62.031 62.300 -0.395 0.000 1.045 24 V CB 0.381 31.772 31.823 -0.720 0.000 0.974 24 V HN 0.881 nan 8.190 nan 0.000 0.480 25 W N 3.652 124.902 121.300 -0.083 0.000 3.107 25 W HA 0.694 5.355 4.660 0.001 0.000 0.293 25 W C 0.012 176.563 176.519 0.053 0.000 1.239 25 W CA 0.292 57.648 57.345 0.018 0.000 1.653 25 W CB 0.263 29.744 29.460 0.036 0.000 1.068 25 W HN 0.605 nan 8.180 nan 0.000 0.615 26 A N 1.394 123.975 122.820 -0.398 0.000 2.566 26 A HA 0.617 4.937 4.320 0.000 0.000 0.297 26 A C -1.946 175.485 177.584 -0.256 0.000 1.059 26 A CA -0.685 51.139 52.037 -0.356 0.000 0.691 26 A CB 0.744 19.390 19.000 -0.589 0.000 1.282 26 A HN 0.368 nan 8.150 nan 0.000 0.401 27 Y N -0.361 119.828 120.300 -0.186 0.000 2.605 27 Y HA 0.914 5.464 4.550 0.001 0.000 0.343 27 Y C 0.016 175.806 175.900 -0.183 0.000 1.036 27 Y CA -1.042 56.979 58.100 -0.132 0.000 1.065 27 Y CB 1.525 39.868 38.460 -0.194 0.000 1.288 27 Y HN 1.253 nan 8.280 nan 0.000 0.481 28 G N 1.292 110.079 108.800 -0.022 0.000 2.753 28 G HA2 0.519 4.479 3.960 0.000 0.000 0.297 28 G HA3 0.519 4.479 3.960 0.000 0.000 0.297 28 G C -2.451 172.464 174.900 0.025 0.000 1.430 28 G CA -0.934 44.088 45.100 -0.130 0.000 1.040 28 G HN 1.012 nan 8.290 nan 0.000 0.530 29 Y N -0.259 120.062 120.300 0.035 0.000 2.477 29 Y HA 0.862 5.413 4.550 0.001 0.000 0.347 29 Y C -0.667 175.319 175.900 0.143 0.000 0.981 29 Y CA -2.220 55.899 58.100 0.031 0.000 1.033 29 Y CB 2.230 40.584 38.460 -0.177 0.000 1.245 29 Y HN 0.622 nan 8.280 nan 0.000 0.455 30 M N 4.187 124.067 119.600 0.466 0.000 2.326 30 M HA 0.367 4.847 4.480 0.000 0.000 0.292 30 M C -1.487 175.038 176.300 0.376 0.000 1.081 30 M CA -0.651 54.889 55.300 0.401 0.000 0.919 30 M CB 1.704 34.394 32.600 0.149 0.000 1.634 30 M HN 0.940 nan 8.290 nan 0.000 0.451 31 N N 4.215 123.067 118.700 0.253 0.000 2.411 31 N HA 0.054 4.794 4.740 0.000 0.000 0.265 31 N C 0.666 176.178 175.510 0.003 0.000 1.266 31 N CA 0.456 53.389 53.050 -0.195 0.000 0.889 31 N CB 0.563 38.952 38.487 -0.163 0.000 1.069 31 N HN 0.800 nan 8.380 nan 0.000 0.476 32 I N 2.933 123.456 120.570 -0.078 0.000 2.394 32 I HA -0.201 3.969 4.170 0.000 0.000 0.251 32 I C 1.604 177.722 176.117 0.000 0.000 1.136 32 I CA 1.115 62.449 61.300 0.056 0.000 1.425 32 I CB 0.013 37.999 38.000 -0.023 0.000 1.079 32 I HN 0.604 nan 8.210 nan 0.000 0.425 33 E N -0.333 119.789 120.200 -0.130 0.000 2.442 33 E HA -0.066 4.284 4.350 0.000 0.000 0.195 33 E C -0.055 176.423 176.600 -0.204 0.000 1.030 33 E CA 0.246 56.546 56.400 -0.166 0.000 0.869 33 E CB 0.312 29.922 29.700 -0.150 0.000 0.857 33 E HN 0.208 nan 8.360 nan 0.000 0.505 34 D N -0.629 119.672 120.400 -0.166 0.000 2.323 34 D HA 0.088 4.729 4.640 0.000 0.000 0.242 34 D C -0.248 176.059 176.300 0.012 0.000 1.347 34 D CA -0.364 53.561 54.000 -0.124 0.000 0.988 34 D CB 0.234 41.008 40.800 -0.042 0.000 1.314 34 D HN 0.020 nan 8.370 nan 0.000 0.564 35 H N 0.833 119.913 119.070 0.016 0.000 2.561 35 H HA -0.003 4.553 4.556 0.000 0.000 0.278 35 H C 1.814 177.181 175.328 0.066 0.000 1.014 35 H CA 0.872 56.931 56.048 0.020 0.000 1.211 35 H CB 0.537 30.284 29.762 -0.024 0.000 1.365 35 H HN 0.334 nan 8.280 nan 0.000 0.594 36 S N 0.124 115.935 115.700 0.186 0.000 2.496 36 S HA -0.089 4.381 4.470 0.000 0.000 0.224 36 S C 0.933 175.704 174.600 0.286 0.000 0.996 36 S CA -0.029 58.298 58.200 0.211 0.000 0.927 36 S CB 0.250 63.528 63.200 0.130 0.000 0.774 36 S HN 0.379 nan 8.310 nan 0.000 0.524 37 E N 0.951 121.302 120.200 0.252 0.000 2.001 37 E HA 0.380 4.731 4.350 0.000 0.000 0.279 37 E C -1.251 175.572 176.600 0.371 0.000 1.045 37 E CA -0.703 55.854 56.400 0.262 0.000 0.833 37 E CB 0.393 30.237 29.700 0.240 0.000 1.077 37 E HN 0.655 nan 8.360 nan 0.000 0.397 38 Y N 1.718 122.079 120.300 0.102 0.000 2.638 38 Y HA 0.630 5.180 4.550 0.000 0.000 0.335 38 Y C -1.757 173.990 175.900 -0.255 0.000 1.155 38 Y CA -1.372 56.708 58.100 -0.033 0.000 1.046 38 Y CB 1.250 39.673 38.460 -0.062 0.000 1.303 38 Y HN 0.205 nan 8.280 nan 0.000 0.460 39 K N 2.297 122.246 120.400 -0.752 0.000 2.525 39 K HA 0.728 5.048 4.320 0.000 0.000 0.254 39 K C -2.449 173.755 176.600 -0.660 0.000 0.934 39 K CA -0.424 55.353 56.287 -0.851 0.000 0.802 39 K CB 1.948 33.828 32.500 -1.035 0.000 1.295 39 K HN 0.843 nan 8.250 nan 0.000 0.433 40 I N 3.184 123.444 120.570 -0.515 0.000 2.447 40 I HA 0.612 4.783 4.170 0.000 0.000 0.287 40 I C 0.020 175.757 176.117 -0.634 0.000 1.023 40 I CA -0.619 60.314 61.300 -0.612 0.000 1.083 40 I CB 2.238 39.877 38.000 -0.601 0.000 1.245 40 I HN 0.797 nan 8.210 nan 0.000 0.434 41 G N 3.102 111.151 108.800 -1.252 0.000 2.949 41 G HA2 0.324 4.284 3.960 0.000 0.000 0.285 41 G HA3 0.324 4.284 3.960 0.000 0.000 0.285 41 G C -0.354 174.259 174.900 -0.479 0.000 1.395 41 G CA -0.479 44.154 45.100 -0.778 0.000 0.901 41 G HN 0.599 nan 8.290 nan 0.000 0.519 42 N N -1.617 117.065 118.700 -0.031 0.000 2.197 42 N HA 0.148 4.889 4.740 0.000 0.000 0.228 42 N C -0.209 175.425 175.510 0.207 0.000 1.212 42 N CA -0.048 53.071 53.050 0.115 0.000 0.883 42 N CB 1.215 39.799 38.487 0.161 0.000 1.107 42 N HN 0.375 nan 8.380 nan 0.000 0.519 43 S N 0.570 116.457 115.700 0.312 0.000 2.647 43 S HA 0.344 4.814 4.470 0.000 0.000 0.300 43 S C 0.523 175.238 174.600 0.192 0.000 1.129 43 S CA -0.760 57.582 58.200 0.237 0.000 1.029 43 S CB 0.819 64.144 63.200 0.208 0.000 1.007 43 S HN 0.115 nan 8.310 nan 0.000 0.484 44 L N 4.546 125.797 121.223 0.046 0.000 2.083 44 L HA 0.039 4.379 4.340 0.000 0.000 0.209 44 L C 1.662 178.460 176.870 -0.120 0.000 1.083 44 L CA 2.156 56.932 54.840 -0.105 0.000 0.752 44 L CB -0.644 41.305 42.059 -0.183 0.000 0.899 44 L HN 0.722 nan 8.230 nan 0.000 0.433 45 D N -0.328 120.085 120.400 0.022 0.000 2.104 45 D HA -0.247 4.393 4.640 0.000 0.000 0.194 45 D C 2.022 178.332 176.300 0.016 0.000 0.994 45 D CA 1.543 55.596 54.000 0.087 0.000 0.830 45 D CB -0.036 40.916 40.800 0.253 0.000 0.959 45 D HN 0.581 nan 8.370 nan 0.000 0.452 46 E N -0.493 119.745 120.200 0.063 0.000 2.085 46 E HA -0.195 4.155 4.350 0.000 0.000 0.194 46 E C 2.038 178.610 176.600 -0.047 0.000 0.994 46 E CA 0.651 57.093 56.400 0.071 0.000 0.801 46 E CB -0.169 29.643 29.700 0.187 0.000 0.743 46 E HN 0.216 nan 8.360 nan 0.000 0.453 47 F N 0.521 120.211 119.950 -0.433 0.000 2.146 47 F HA -0.177 4.351 4.527 0.001 0.000 0.298 47 F C 2.123 177.784 175.800 -0.232 0.000 1.096 47 F CA 1.189 58.841 58.000 -0.580 0.000 1.275 47 F CB -0.045 38.430 39.000 -0.875 0.000 1.008 47 F HN 0.054 nan 8.300 nan 0.000 0.480 48 M N 0.382 119.760 119.600 -0.369 0.000 2.229 48 M HA -0.050 4.430 4.480 0.000 0.000 0.264 48 M C 2.478 178.495 176.300 -0.472 0.000 1.063 48 M CA 1.363 56.252 55.300 -0.684 0.000 1.114 48 M CB -1.933 29.682 32.600 -1.641 0.000 1.387 48 M HN 0.324 nan 8.290 nan 0.000 0.420 49 A N -1.178 121.499 122.820 -0.237 0.000 1.933 49 A HA -0.214 4.106 4.320 0.000 0.000 0.218 49 A C 2.071 179.605 177.584 -0.084 0.000 1.175 49 A CA 1.402 53.403 52.037 -0.060 0.000 0.628 49 A CB -1.143 17.882 19.000 0.042 0.000 0.814 49 A HN 0.676 nan 8.150 nan 0.000 0.444 50 W N 0.495 121.595 121.300 -0.332 0.000 2.379 50 W HA -0.133 4.527 4.660 0.001 0.000 0.307 50 W C 1.911 178.122 176.519 -0.512 0.000 1.200 50 W CA 1.935 59.041 57.345 -0.398 0.000 1.297 50 W CB -0.464 28.728 29.460 -0.446 0.000 1.140 50 W HN 0.077 nan 8.180 nan 0.000 0.507 51 V N 1.738 121.290 119.914 -0.603 0.000 2.313 51 V HA -0.379 3.741 4.120 0.000 0.000 0.253 51 V C 2.321 178.071 176.094 -0.572 0.000 1.070 51 V CA 2.308 64.167 62.300 -0.734 0.000 1.057 51 V CB -1.020 30.473 31.823 -0.550 0.000 0.653 51 V HN 0.296 nan 8.190 nan 0.000 0.450 52 L N -1.184 119.817 121.223 -0.370 0.000 2.313 52 L HA -0.083 4.257 4.340 0.000 0.000 0.214 52 L C 2.408 179.137 176.870 -0.235 0.000 1.119 52 L CA 1.189 55.903 54.840 -0.209 0.000 0.809 52 L CB -0.471 41.576 42.059 -0.020 0.000 0.933 52 L HN 0.318 nan 8.230 nan 0.000 0.449 53 K N -0.203 119.994 120.400 -0.340 0.000 2.202 53 K HA -0.009 4.311 4.320 0.000 0.000 0.201 53 K C 2.033 178.394 176.600 -0.398 0.000 1.051 53 K CA 0.928 57.036 56.287 -0.298 0.000 0.977 53 K CB 0.147 32.512 32.500 -0.224 0.000 0.792 53 K HN 0.186 nan 8.250 nan 0.000 0.469 54 V N 0.111 119.609 119.914 -0.693 0.000 2.469 54 V HA -0.210 3.910 4.120 0.000 0.000 0.251 54 V C 0.550 176.392 176.094 -0.421 0.000 1.064 54 V CA 1.036 62.913 62.300 -0.706 0.000 1.066 54 V CB -1.158 29.911 31.823 -1.257 0.000 0.667 54 V HN 0.407 nan 8.190 nan 0.000 0.461 55 Q N -0.076 119.491 119.800 -0.388 0.000 2.443 55 Q HA -0.183 4.157 4.340 0.000 0.000 0.337 55 Q C 0.129 175.967 176.000 -0.269 0.000 1.401 55 Q CA 0.416 56.043 55.803 -0.293 0.000 0.943 55 Q CB -1.712 26.908 28.738 -0.197 0.000 1.177 55 Q HN 1.045 nan 8.270 nan 0.000 0.394 56 A N 0.327 122.967 122.820 -0.300 0.000 2.486 56 A HA 0.676 4.996 4.320 0.000 0.000 0.289 56 A C -0.982 176.528 177.584 -0.123 0.000 1.176 56 A CA -0.852 51.094 52.037 -0.151 0.000 0.757 56 A CB 1.297 20.275 19.000 -0.037 0.000 1.337 56 A HN 0.191 nan 8.150 nan 0.000 0.423 57 D N 1.307 121.727 120.400 0.033 0.000 2.274 57 D HA 0.522 5.162 4.640 0.000 0.000 0.239 57 D C -0.713 175.691 176.300 0.174 0.000 1.104 57 D CA 0.327 54.383 54.000 0.092 0.000 0.840 57 D CB 1.256 42.206 40.800 0.251 0.000 1.100 57 D HN 0.388 nan 8.370 nan 0.000 0.477 58 L N 1.992 123.246 121.223 0.051 0.000 2.334 58 L HA 0.485 4.825 4.340 0.000 0.000 0.273 58 L C -0.870 176.032 176.870 0.054 0.000 1.013 58 L CA -1.055 53.890 54.840 0.176 0.000 0.816 58 L CB 1.119 43.275 42.059 0.161 0.000 1.278 58 L HN 0.241 nan 8.230 nan 0.000 0.431 59 Y N 1.092 121.521 120.300 0.216 0.000 2.391 59 Y HA 0.553 5.104 4.550 0.000 0.000 0.341 59 Y C -0.607 175.317 175.900 0.039 0.000 0.965 59 Y CA -0.442 57.796 58.100 0.231 0.000 1.067 59 Y CB 1.973 40.572 38.460 0.232 0.000 1.199 59 Y HN 0.256 nan 8.280 nan 0.000 0.450 60 F N 0.881 120.978 119.950 0.245 0.000 2.508 60 F HA 0.334 4.861 4.527 0.000 0.000 0.325 60 F C -0.161 175.739 175.800 0.168 0.000 1.090 60 F CA -0.997 57.077 58.000 0.123 0.000 0.945 60 F CB 1.301 40.297 39.000 -0.007 0.000 1.156 60 F HN 0.472 nan 8.300 nan 0.000 0.463 61 H N 3.104 122.288 119.070 0.190 0.000 2.846 61 H HA 0.245 4.801 4.556 0.000 0.000 0.278 61 H C -0.306 175.073 175.328 0.085 0.000 1.117 61 H CA -0.161 55.952 56.048 0.108 0.000 1.406 61 H CB -0.021 29.764 29.762 0.037 0.000 1.445 61 H HN 0.560 nan 8.280 nan 0.000 0.469 62 N N 3.785 122.403 118.700 -0.136 0.000 2.682 62 N HA -0.185 4.556 4.740 0.000 0.000 0.269 62 N C 0.051 175.536 175.510 -0.042 0.000 1.193 62 N CA 0.272 53.253 53.050 -0.114 0.000 0.660 62 N CB -1.108 37.306 38.487 -0.123 0.000 0.905 62 N HN 0.529 nan 8.380 nan 0.000 0.558 63 L N 2.669 123.866 121.223 -0.044 0.000 2.141 63 L HA 0.049 4.390 4.340 0.000 0.000 0.209 63 L C 2.284 178.883 176.870 -0.452 0.000 1.094 63 L CA 2.322 57.099 54.840 -0.106 0.000 0.763 63 L CB -0.514 41.593 42.059 0.079 0.000 0.908 63 L HN 0.606 nan 8.230 nan 0.000 0.437 64 K N -1.375 118.700 120.400 -0.540 0.000 2.107 64 K HA -0.307 4.013 4.320 0.000 0.000 0.211 64 K C 2.102 178.208 176.600 -0.824 0.000 1.049 64 K CA 2.361 58.005 56.287 -1.072 0.000 0.927 64 K CB -0.394 31.850 32.500 -0.427 0.000 0.714 64 K HN 0.376 nan 8.250 nan 0.000 0.452 65 F N 0.206 119.867 119.950 -0.482 0.000 2.104 65 F HA 0.045 4.573 4.527 0.000 0.000 0.288 65 F C 2.147 177.858 175.800 -0.147 0.000 1.107 65 F CA 1.329 59.182 58.000 -0.244 0.000 1.208 65 F CB -0.555 38.380 39.000 -0.109 0.000 1.033 65 F HN 0.054 nan 8.300 nan 0.000 0.478 66 A N 0.401 123.223 122.820 0.002 0.000 1.940 66 A HA -0.094 4.226 4.320 0.000 0.000 0.219 66 A C 2.399 179.839 177.584 -0.239 0.000 1.176 66 A CA 1.759 53.726 52.037 -0.117 0.000 0.631 66 A CB -1.898 16.752 19.000 -0.583 0.000 0.814 66 A HN 0.556 nan 8.150 nan 0.000 0.446 67 G N -0.565 107.955 108.800 -0.466 0.000 2.450 67 G HA2 -0.015 3.945 3.960 0.000 0.000 0.220 67 G HA3 -0.015 3.945 3.960 0.000 0.000 0.220 67 G C 1.674 176.462 174.900 -0.185 0.000 1.130 67 G CA 1.377 46.266 45.100 -0.351 0.000 0.760 67 G HN 0.832 nan 8.290 nan 0.000 0.557 68 A N 0.222 122.795 122.820 -0.412 0.000 1.972 68 A HA 0.147 4.467 4.320 0.000 0.000 0.219 68 A C 2.107 179.560 177.584 -0.220 0.000 1.169 68 A CA 1.179 53.095 52.037 -0.202 0.000 0.635 68 A CB -0.452 18.323 19.000 -0.375 0.000 0.810 68 A HN 0.321 nan 8.150 nan 0.000 0.446 69 F N -0.202 119.649 119.950 -0.165 0.000 2.206 69 F HA 0.003 4.530 4.527 0.000 0.000 0.298 69 F C 2.082 177.887 175.800 0.008 0.000 1.090 69 F CA 1.082 59.018 58.000 -0.106 0.000 1.323 69 F CB -0.253 38.638 39.000 -0.181 0.000 1.028 69 F HN 0.122 nan 8.300 nan 0.000 0.492 70 I N -0.356 120.343 120.570 0.215 0.000 2.193 70 I HA -0.267 3.903 4.170 0.000 0.000 0.240 70 I C 2.266 178.464 176.117 0.134 0.000 1.084 70 I CA 0.769 62.183 61.300 0.189 0.000 1.365 70 I CB -0.440 37.637 38.000 0.129 0.000 1.064 70 I HN 0.016 nan 8.210 nan 0.000 0.410 71 I N 0.927 121.538 120.570 0.068 0.000 2.163 71 I HA -0.322 3.849 4.170 0.000 0.000 0.243 71 I C 2.314 178.435 176.117 0.006 0.000 1.085 71 I CA 1.654 62.928 61.300 -0.043 0.000 1.347 71 I CB -1.606 36.447 38.000 0.088 0.000 1.044 71 I HN 0.392 nan 8.210 nan 0.000 0.408 72 N N -0.167 118.552 118.700 0.033 0.000 2.137 72 N HA -0.259 4.481 4.740 0.000 0.000 0.190 72 N C 1.817 177.382 175.510 0.092 0.000 1.017 72 N CA 1.721 54.782 53.050 0.018 0.000 0.859 72 N CB -0.258 38.200 38.487 -0.047 0.000 1.002 72 N HN 0.520 nan 8.380 nan 0.000 0.428 73 W N 1.794 123.088 121.300 -0.010 0.000 2.407 73 W HA 0.043 4.703 4.660 0.000 0.000 0.305 73 W C 2.168 178.710 176.519 0.038 0.000 1.196 73 W CA 0.654 58.012 57.345 0.023 0.000 1.311 73 W CB -0.450 29.035 29.460 0.041 0.000 1.135 73 W HN -0.061 nan 8.180 nan 0.000 0.514 74 L N 0.537 121.927 121.223 0.278 0.000 1.990 74 L HA -0.270 4.071 4.340 0.000 0.000 0.213 74 L C 2.556 179.502 176.870 0.126 0.000 1.072 74 L CA 1.615 56.542 54.840 0.146 0.000 0.755 74 L CB -1.068 40.890 42.059 -0.168 0.000 0.889 74 L HN -0.018 nan 8.230 nan 0.000 0.432 75 E N 0.224 120.478 120.200 0.091 0.000 2.204 75 E HA -0.184 4.166 4.350 0.000 0.000 0.195 75 E C 2.185 178.789 176.600 0.007 0.000 0.990 75 E CA 1.050 57.522 56.400 0.120 0.000 0.821 75 E CB -0.079 29.686 29.700 0.109 0.000 0.750 75 E HN 0.483 nan 8.360 nan 0.000 0.477 76 R N 0.216 120.655 120.500 -0.102 0.000 2.300 76 R HA 0.130 4.470 4.340 0.000 0.000 0.199 76 R C 0.749 176.874 176.300 -0.292 0.000 0.920 76 R CA 0.106 56.100 56.100 -0.176 0.000 1.046 76 R CB 0.322 30.507 30.300 -0.191 0.000 0.984 76 R HN 0.018 nan 8.270 nan 0.000 0.493 77 N N 0.099 118.578 118.700 -0.367 0.000 2.480 77 N HA 0.088 4.828 4.740 0.000 0.000 0.281 77 N C -0.195 175.213 175.510 -0.171 0.000 1.381 77 N CA 0.316 53.113 53.050 -0.422 0.000 0.903 77 N CB 1.846 39.695 38.487 -1.064 0.000 1.274 77 N HN 0.247 nan 8.380 nan 0.000 0.505 78 G N 0.921 109.655 108.800 -0.110 0.000 2.198 78 G HA2 -0.280 3.680 3.960 0.000 0.000 0.257 78 G HA3 -0.280 3.680 3.960 0.000 0.000 0.257 78 G C -0.352 174.412 174.900 -0.227 0.000 1.042 78 G CA -0.025 44.987 45.100 -0.146 0.000 0.791 78 G HN 0.309 nan 8.290 nan 0.000 0.502 79 F N -0.017 119.967 119.950 0.056 0.000 2.480 79 F HA 0.697 5.224 4.527 0.000 0.000 0.329 79 F C 0.705 176.656 175.800 0.253 0.000 1.091 79 F CA -0.595 57.514 58.000 0.181 0.000 0.972 79 F CB 1.796 40.965 39.000 0.281 0.000 1.150 79 F HN -0.093 nan 8.300 nan 0.000 0.467 80 K N 1.298 121.922 120.400 0.374 0.000 2.340 80 K HA 0.231 4.551 4.320 0.000 0.000 0.244 80 K C -1.635 174.903 176.600 -0.104 0.000 0.973 80 K CA -0.964 55.446 56.287 0.205 0.000 0.828 80 K CB 2.171 34.729 32.500 0.097 0.000 1.226 80 K HN 0.658 nan 8.250 nan 0.000 0.437 81 W N 2.269 123.298 121.300 -0.452 0.000 2.311 81 W HA 0.204 4.865 4.660 0.001 0.000 0.310 81 W C -0.259 176.059 176.519 -0.336 0.000 1.274 81 W CA 0.500 57.391 57.345 -0.756 0.000 1.215 81 W CB 0.707 29.852 29.460 -0.526 0.000 1.227 81 W HN 0.462 nan 8.180 nan 0.000 0.523 82 S N 4.327 119.456 115.700 -0.952 0.000 2.546 82 S HA 0.628 5.099 4.470 0.000 0.000 0.272 82 S C 0.043 173.974 174.600 -1.114 0.000 1.140 82 S CA -0.311 57.405 58.200 -0.807 0.000 0.920 82 S CB 1.540 64.540 63.200 -0.334 0.000 1.083 82 S HN 0.932 nan 8.310 nan 0.000 0.476 83 A N 2.047 124.296 122.820 -0.952 0.000 2.119 83 A HA 0.148 4.468 4.320 0.000 0.000 0.216 83 A C 1.307 178.710 177.584 -0.302 0.000 1.152 83 A CA 0.996 52.673 52.037 -0.600 0.000 0.708 83 A CB -0.533 18.297 19.000 -0.284 0.000 0.805 83 A HN 0.815 nan 8.150 nan 0.000 0.460 84 D N -0.380 119.874 120.400 -0.243 0.000 2.347 84 D HA 0.171 4.811 4.640 0.000 0.000 0.215 84 D C 1.284 177.523 176.300 -0.100 0.000 0.976 84 D CA 1.172 55.090 54.000 -0.136 0.000 0.884 84 D CB -0.151 40.588 40.800 -0.102 0.000 0.915 84 D HN 0.541 nan 8.370 nan 0.000 0.526 85 G N 0.989 109.711 108.800 -0.130 0.000 2.289 85 G HA2 -0.279 3.681 3.960 0.000 0.000 0.280 85 G HA3 -0.279 3.681 3.960 0.000 0.000 0.280 85 G C 0.008 174.940 174.900 0.054 0.000 1.089 85 G CA -0.085 44.984 45.100 -0.051 0.000 0.939 85 G HN 0.272 nan 8.290 nan 0.000 0.499 86 L N 0.139 121.366 121.223 0.007 0.000 2.439 86 L HA 0.467 4.807 4.340 0.000 0.000 0.261 86 L C -1.526 175.398 176.870 0.091 0.000 1.153 86 L CA -2.314 52.554 54.840 0.048 0.000 0.808 86 L CB 0.759 42.810 42.059 -0.013 0.000 1.126 86 L HN -0.035 nan 8.230 nan 0.000 0.460 87 P HA -0.010 nan 4.420 nan 0.000 0.266 87 P C -0.359 176.966 177.300 0.042 0.000 1.195 87 P CA 0.241 63.398 63.100 0.095 0.000 0.768 87 P CB 0.244 31.991 31.700 0.079 0.000 0.838 88 N N -1.084 117.644 118.700 0.047 0.000 2.741 88 N HA -0.132 4.608 4.740 0.000 0.000 0.250 88 N C -0.110 175.459 175.510 0.097 0.000 1.115 88 N CA 1.616 54.583 53.050 -0.138 0.000 0.724 88 N CB -1.463 36.827 38.487 -0.329 0.000 1.090 88 N HN 0.646 nan 8.380 nan 0.000 0.558 89 T N -2.750 111.991 114.554 0.312 0.000 2.926 89 T HA 0.756 5.106 4.350 0.000 0.000 0.289 89 T C -0.343 174.560 174.700 0.338 0.000 1.054 89 T CA -0.843 61.433 62.100 0.292 0.000 1.015 89 T CB 2.331 71.194 68.868 -0.009 0.000 1.167 89 T HN 0.216 nan 8.240 nan 0.000 0.526 90 Y N -0.323 120.017 120.300 0.066 0.000 2.545 90 Y HA 0.837 5.388 4.550 0.000 0.000 0.348 90 Y C -0.721 175.013 175.900 -0.277 0.000 1.002 90 Y CA -1.284 56.779 58.100 -0.062 0.000 1.039 90 Y CB 1.348 39.791 38.460 -0.028 0.000 1.271 90 Y HN 0.809 nan 8.280 nan 0.000 0.467 91 N N 0.346 118.957 118.700 -0.149 0.000 2.362 91 N HA 0.759 5.499 4.740 0.000 0.000 0.299 91 N C -1.387 174.178 175.510 0.091 0.000 1.170 91 N CA -0.191 52.669 53.050 -0.316 0.000 0.825 91 N CB 2.157 40.481 38.487 -0.272 0.000 1.299 91 N HN 0.971 nan 8.380 nan 0.000 0.502 92 T N -0.787 113.918 114.554 0.252 0.000 2.896 92 T HA 0.572 4.922 4.350 0.000 0.000 0.297 92 T C -0.931 173.891 174.700 0.203 0.000 1.108 92 T CA -0.808 61.465 62.100 0.288 0.000 1.004 92 T CB 0.853 69.940 68.868 0.364 0.000 1.159 92 T HN 0.244 nan 8.240 nan 0.000 0.499 93 I N 2.528 123.180 120.570 0.137 0.000 2.420 93 I HA 0.456 4.626 4.170 0.000 0.000 0.282 93 I C -0.768 175.407 176.117 0.097 0.000 1.019 93 I CA -0.884 60.484 61.300 0.114 0.000 1.130 93 I CB 0.725 38.793 38.000 0.114 0.000 1.262 93 I HN 0.713 nan 8.210 nan 0.000 0.454 94 I N 5.229 125.790 120.570 -0.015 0.000 2.468 94 I HA 0.205 4.375 4.170 0.000 0.000 0.285 94 I C 0.680 176.769 176.117 -0.047 0.000 1.039 94 I CA -0.353 60.867 61.300 -0.134 0.000 1.074 94 I CB 2.119 39.824 38.000 -0.492 0.000 1.228 94 I HN 0.560 nan 8.210 nan 0.000 0.436 95 S N 5.373 121.114 115.700 0.068 0.000 2.608 95 S HA 0.331 4.802 4.470 0.000 0.000 0.261 95 S C 1.207 175.805 174.600 -0.004 0.000 1.314 95 S CA -0.490 57.740 58.200 0.051 0.000 0.992 95 S CB 1.093 64.386 63.200 0.156 0.000 0.935 95 S HN 0.639 nan 8.310 nan 0.000 0.564 96 R N -0.072 120.425 120.500 -0.005 0.000 2.139 96 R HA -0.078 4.263 4.340 0.000 0.000 0.243 96 R C 1.995 178.292 176.300 -0.006 0.000 1.145 96 R CA 1.972 58.065 56.100 -0.012 0.000 0.976 96 R CB -0.540 29.756 30.300 -0.007 0.000 0.866 96 R HN 0.683 nan 8.270 nan 0.000 0.449 97 M N -0.801 118.810 119.600 0.018 0.000 2.659 97 M HA 0.087 4.567 4.480 0.000 0.000 0.243 97 M C 0.905 177.215 176.300 0.017 0.000 1.111 97 M CA 0.799 56.114 55.300 0.025 0.000 1.070 97 M CB 0.687 33.315 32.600 0.047 0.000 1.525 97 M HN 0.461 nan 8.290 nan 0.000 0.517 98 G N 0.778 109.574 108.800 -0.006 0.000 2.136 98 G HA2 -0.191 3.769 3.960 0.000 0.000 0.242 98 G HA3 -0.191 3.769 3.960 0.000 0.000 0.242 98 G C -0.182 174.782 174.900 0.106 0.000 0.989 98 G CA -0.257 44.826 45.100 -0.030 0.000 0.682 98 G HN 0.492 nan 8.290 nan 0.000 0.522 99 Q N -0.706 119.164 119.800 0.117 0.000 2.304 99 Q HA 0.399 4.739 4.340 0.000 0.000 0.260 99 Q C -0.268 175.835 176.000 0.171 0.000 0.965 99 Q CA -0.083 55.787 55.803 0.112 0.000 0.898 99 Q CB 0.958 29.696 28.738 -0.000 0.000 1.196 99 Q HN 0.383 nan 8.270 nan 0.000 0.402 100 W N 1.843 123.048 121.300 -0.157 0.000 2.365 100 W HA 0.234 4.894 4.660 0.000 0.000 0.316 100 W C 0.293 176.716 176.519 -0.160 0.000 1.164 100 W CA -0.369 56.948 57.345 -0.047 0.000 1.204 100 W CB 0.291 29.738 29.460 -0.021 0.000 1.213 100 W HN 0.668 nan 8.180 nan 0.000 0.539 101 Y N 0.762 121.205 120.300 0.239 0.000 2.589 101 Y HA 0.369 4.919 4.550 0.000 0.000 0.271 101 Y C 0.623 176.662 175.900 0.231 0.000 1.107 101 Y CA -0.220 58.009 58.100 0.215 0.000 1.273 101 Y CB 0.577 39.130 38.460 0.155 0.000 1.266 101 Y HN 0.225 nan 8.280 nan 0.000 0.504 102 M N 0.590 120.380 119.600 0.316 0.000 2.346 102 M HA 0.374 4.855 4.480 0.000 0.000 0.287 102 M C -2.537 173.827 176.300 0.107 0.000 1.100 102 M CA -0.217 55.162 55.300 0.132 0.000 0.950 102 M CB 1.553 34.217 32.600 0.107 0.000 1.815 102 M HN -0.015 nan 8.290 nan 0.000 0.497 103 I N 3.428 124.027 120.570 0.048 0.000 2.362 103 I HA 0.338 4.509 4.170 0.000 0.000 0.289 103 I C -0.894 175.213 176.117 -0.015 0.000 0.994 103 I CA -0.477 60.873 61.300 0.085 0.000 1.158 103 I CB 1.636 39.711 38.000 0.125 0.000 1.315 103 I HN 0.533 nan 8.210 nan 0.000 0.451 104 D N 7.890 128.306 120.400 0.027 0.000 2.460 104 D HA 0.416 5.056 4.640 0.000 0.000 0.232 104 D C -0.569 175.755 176.300 0.040 0.000 1.079 104 D CA -0.289 53.714 54.000 0.005 0.000 0.864 104 D CB 0.852 41.660 40.800 0.013 0.000 1.048 104 D HN 0.310 nan 8.370 nan 0.000 0.523 105 I N 3.737 124.306 120.570 -0.002 0.000 2.301 105 I HA 0.174 4.345 4.170 0.000 0.000 0.292 105 I C 0.241 176.382 176.117 0.041 0.000 1.046 105 I CA -0.704 60.577 61.300 -0.031 0.000 1.282 105 I CB 1.036 38.917 38.000 -0.198 0.000 1.409 105 I HN 0.343 nan 8.210 nan 0.000 0.484 106 C N 7.309 126.678 119.300 0.114 0.000 2.307 106 C HA 0.475 4.935 4.460 0.000 0.000 0.340 106 C C 1.237 176.354 174.990 0.212 0.000 1.275 106 C CA -0.380 58.703 59.018 0.107 0.000 1.811 106 C CB 0.012 27.777 27.740 0.042 0.000 2.372 106 C HN 0.904 nan 8.230 nan 0.000 0.531 107 L N 4.727 126.020 121.223 0.117 0.000 2.388 107 L HA 0.483 4.823 4.340 0.000 0.000 0.209 107 L C 1.464 178.372 176.870 0.063 0.000 1.061 107 L CA 1.134 56.054 54.840 0.133 0.000 0.834 107 L CB -0.213 41.900 42.059 0.090 0.000 1.029 107 L HN 0.972 nan 8.230 nan 0.000 0.473 108 G N -2.184 106.609 108.800 -0.011 0.000 2.367 108 G HA2 0.204 4.165 3.960 0.000 0.000 0.272 108 G HA3 0.204 4.165 3.960 0.000 0.000 0.272 108 G C -2.149 172.677 174.900 -0.122 0.000 1.271 108 G CA -0.614 44.516 45.100 0.050 0.000 0.893 108 G HN -0.241 nan 8.290 nan 0.000 0.485 109 Y N 0.274 120.575 120.300 0.002 0.000 2.433 109 Y HA 0.655 5.205 4.550 0.000 0.000 0.337 109 Y C 0.019 175.919 175.900 0.001 0.000 1.026 109 Y CA -0.725 57.374 58.100 -0.002 0.000 1.037 109 Y CB 2.671 41.123 38.460 -0.014 0.000 1.245 109 Y HN 0.347 nan 8.280 nan 0.000 0.443 110 K N 2.402 122.872 120.400 0.117 0.000 2.425 110 K HA 0.559 4.880 4.320 0.000 0.000 0.259 110 K C 0.486 177.139 176.600 0.089 0.000 0.978 110 K CA 0.093 56.429 56.287 0.081 0.000 0.883 110 K CB 1.544 34.067 32.500 0.039 0.000 1.110 110 K HN 0.909 nan 8.250 nan 0.000 0.436 111 G N 2.977 111.824 108.800 0.079 0.000 2.561 111 G HA2 -0.391 3.570 3.960 0.000 0.000 0.289 111 G HA3 -0.391 3.570 3.960 0.000 0.000 0.289 111 G C 0.588 175.547 174.900 0.099 0.000 1.169 111 G CA 0.534 45.674 45.100 0.066 0.000 0.980 111 G HN 0.595 nan 8.290 nan 0.000 0.550 112 K N 0.203 120.662 120.400 0.099 0.000 2.353 112 K HA 0.275 4.595 4.320 0.000 0.000 0.195 112 K C 1.145 177.878 176.600 0.220 0.000 1.031 112 K CA -0.093 56.273 56.287 0.132 0.000 1.079 112 K CB 0.256 32.794 32.500 0.063 0.000 0.857 112 K HN 0.331 nan 8.250 nan 0.000 0.535 113 R N 2.350 122.938 120.500 0.147 0.000 2.351 113 R HA 0.038 4.378 4.340 0.000 0.000 0.318 113 R C -0.803 175.495 176.300 -0.004 0.000 1.055 113 R CA 0.170 56.319 56.100 0.082 0.000 0.968 113 R CB 0.255 30.584 30.300 0.048 0.000 0.974 113 R HN -0.107 nan 8.270 nan 0.000 0.439 114 K N 4.844 125.162 120.400 -0.137 0.000 2.379 114 K HA 0.102 4.422 4.320 0.000 0.000 0.284 114 K C -0.546 175.912 176.600 -0.237 0.000 1.044 114 K CA -0.097 55.848 56.287 -0.569 0.000 0.974 114 K CB 0.410 32.535 32.500 -0.624 0.000 0.962 114 K HN 0.605 nan 8.250 nan 0.000 0.474 115 I N 6.490 126.881 120.570 -0.298 0.000 2.291 115 I HA 0.194 4.364 4.170 0.000 0.000 0.290 115 I C -0.255 175.866 176.117 0.007 0.000 1.050 115 I CA -0.317 60.934 61.300 -0.082 0.000 1.245 115 I CB 0.212 38.159 38.000 -0.089 0.000 1.405 115 I HN 0.783 nan 8.210 nan 0.000 0.478 116 H N 1.771 120.742 119.070 -0.165 0.000 3.037 116 H HA 0.640 5.196 4.556 0.000 0.000 0.355 116 H C -1.349 173.890 175.328 -0.149 0.000 1.263 116 H CA -0.992 54.970 56.048 -0.144 0.000 1.129 116 H CB 1.513 31.191 29.762 -0.140 0.000 1.861 116 H HN 0.199 nan 8.280 nan 0.000 0.546 117 T N 2.238 116.663 114.554 -0.216 0.000 2.824 117 T HA 0.459 4.809 4.350 0.000 0.000 0.282 117 T C -0.789 173.769 174.700 -0.236 0.000 0.993 117 T CA -0.760 61.155 62.100 -0.309 0.000 0.967 117 T CB 1.498 70.174 68.868 -0.319 0.000 0.960 117 T HN 0.469 nan 8.240 nan 0.000 0.441 118 V N 4.417 124.166 119.914 -0.276 0.000 2.495 118 V HA 0.562 4.683 4.120 0.000 0.000 0.298 118 V C -0.294 175.562 176.094 -0.395 0.000 1.031 118 V CA -0.899 61.212 62.300 -0.314 0.000 0.871 118 V CB 1.511 33.114 31.823 -0.366 0.000 0.988 118 V HN 0.792 nan 8.190 nan 0.000 0.432 119 I N 4.782 125.134 120.570 -0.363 0.000 2.378 119 I HA 0.521 4.692 4.170 0.000 0.000 0.291 119 I C -0.904 175.014 176.117 -0.332 0.000 0.992 119 I CA -0.434 60.737 61.300 -0.214 0.000 1.154 119 I CB 1.248 39.276 38.000 0.047 0.000 1.315 119 I HN 0.512 nan 8.210 nan 0.000 0.448 120 Y N 2.615 122.859 120.300 -0.094 0.000 2.587 120 Y HA 0.362 4.912 4.550 0.000 0.000 0.337 120 Y C -0.063 175.908 175.900 0.118 0.000 1.065 120 Y CA -0.898 57.172 58.100 -0.051 0.000 1.126 120 Y CB 1.313 39.596 38.460 -0.295 0.000 1.279 120 Y HN 0.412 nan 8.280 nan 0.000 0.489 121 D N 0.147 120.761 120.400 0.357 0.000 2.359 121 D HA 0.110 4.750 4.640 0.000 0.000 0.230 121 D C 0.762 177.247 176.300 0.308 0.000 1.118 121 D CA -0.123 54.038 54.000 0.267 0.000 0.844 121 D CB 1.157 42.024 40.800 0.112 0.000 1.059 121 D HN 0.551 nan 8.370 nan 0.000 0.493 122 S N 3.318 119.253 115.700 0.392 0.000 2.507 122 S HA -0.172 4.298 4.470 0.000 0.000 0.235 122 S C 1.759 176.475 174.600 0.193 0.000 0.988 122 S CA 0.101 58.529 58.200 0.381 0.000 0.944 122 S CB -0.171 63.283 63.200 0.422 0.000 0.762 122 S HN 0.481 nan 8.310 nan 0.000 0.526 123 L N 0.966 122.155 121.223 -0.057 0.000 2.362 123 L HA 0.167 4.507 4.340 0.000 0.000 0.219 123 L C 1.974 178.773 176.870 -0.117 0.000 1.134 123 L CA 1.357 56.039 54.840 -0.264 0.000 0.807 123 L CB -0.376 41.414 42.059 -0.448 0.000 0.927 123 L HN 0.119 nan 8.230 nan 0.000 0.447 124 K N -0.795 119.585 120.400 -0.033 0.000 2.262 124 K HA 0.044 4.364 4.320 0.000 0.000 0.200 124 K C 1.865 178.477 176.600 0.020 0.000 1.049 124 K CA 0.418 56.699 56.287 -0.010 0.000 0.979 124 K CB -0.011 32.514 32.500 0.043 0.000 0.773 124 K HN 0.227 nan 8.250 nan 0.000 0.474 125 K N 0.600 121.030 120.400 0.050 0.000 2.076 125 K HA 0.104 4.425 4.320 0.000 0.000 0.204 125 K C 0.822 177.440 176.600 0.030 0.000 1.051 125 K CA 0.660 56.961 56.287 0.023 0.000 0.949 125 K CB 0.205 32.708 32.500 0.006 0.000 0.726 125 K HN 0.103 nan 8.250 nan 0.000 0.443 126 L N 2.772 124.032 121.223 0.062 0.000 2.462 126 L HA 0.239 4.579 4.340 0.000 0.000 0.255 126 L C -2.372 174.480 176.870 -0.029 0.000 1.076 126 L CA -1.470 53.448 54.840 0.129 0.000 0.920 126 L CB 1.990 44.171 42.059 0.203 0.000 1.214 126 L HN -0.171 nan 8.230 nan 0.000 0.472 127 P HA 0.179 nan 4.420 nan 0.000 0.226 127 P C -0.940 175.816 177.300 -0.906 0.000 1.783 127 P CA 0.319 63.056 63.100 -0.605 0.000 0.980 127 P CB -0.553 30.815 31.700 -0.553 0.000 1.967 128 F N 0.020 120.028 119.950 0.098 0.000 2.645 128 F HA 0.479 5.007 4.527 0.000 0.000 0.310 128 F C -2.369 173.531 175.800 0.167 0.000 1.102 128 F CA -2.970 55.088 58.000 0.098 0.000 0.952 128 F CB 0.891 39.941 39.000 0.084 0.000 1.326 128 F HN -0.216 nan 8.300 nan 0.000 0.456 129 P HA 0.096 nan 4.420 nan 0.000 0.270 129 P C 0.821 178.206 177.300 0.141 0.000 1.223 129 P CA -0.128 63.094 63.100 0.203 0.000 0.785 129 P CB 0.811 32.578 31.700 0.111 0.000 0.923 130 V N 2.180 122.126 119.914 0.053 0.000 2.332 130 V HA -0.279 3.841 4.120 0.000 0.000 0.248 130 V C 2.249 178.297 176.094 -0.077 0.000 1.055 130 V CA 1.978 64.213 62.300 -0.108 0.000 1.038 130 V CB -0.902 30.847 31.823 -0.123 0.000 0.651 130 V HN 0.631 nan 8.190 nan 0.000 0.450 131 K N -0.088 120.297 120.400 -0.025 0.000 2.057 131 K HA -0.240 4.080 4.320 0.000 0.000 0.207 131 K C 2.214 178.803 176.600 -0.020 0.000 1.049 131 K CA 1.739 58.014 56.287 -0.020 0.000 0.931 131 K CB -0.189 32.311 32.500 -0.001 0.000 0.714 131 K HN 0.318 nan 8.250 nan 0.000 0.440 132 K N 1.325 121.727 120.400 0.003 0.000 2.097 132 K HA -0.113 4.207 4.320 0.000 0.000 0.206 132 K C 1.667 178.231 176.600 -0.060 0.000 1.049 132 K CA 1.314 57.598 56.287 -0.004 0.000 0.933 132 K CB -0.155 32.382 32.500 0.062 0.000 0.717 132 K HN 0.095 nan 8.250 nan 0.000 0.442 133 I N 0.527 121.047 120.570 -0.083 0.000 2.163 133 I HA -0.246 3.924 4.170 0.000 0.000 0.240 133 I C 2.398 178.440 176.117 -0.126 0.000 1.081 133 I CA 1.184 62.361 61.300 -0.206 0.000 1.353 133 I CB -0.554 37.230 38.000 -0.360 0.000 1.054 133 I HN 0.310 nan 8.210 nan 0.000 0.407 134 A N 0.917 123.668 122.820 -0.116 0.000 1.884 134 A HA -0.334 3.986 4.320 0.000 0.000 0.219 134 A C 2.386 179.971 177.584 0.001 0.000 1.197 134 A CA 2.463 54.464 52.037 -0.060 0.000 0.637 134 A CB -0.752 18.210 19.000 -0.063 0.000 0.827 134 A HN 0.412 nan 8.150 nan 0.000 0.450 135 K N -0.827 119.570 120.400 -0.005 0.000 2.009 135 K HA -0.231 4.089 4.320 0.000 0.000 0.210 135 K C 1.402 178.013 176.600 0.018 0.000 1.049 135 K CA 1.964 58.252 56.287 0.001 0.000 0.929 135 K CB -0.271 32.223 32.500 -0.010 0.000 0.714 135 K HN 0.416 nan 8.250 nan 0.000 0.440 136 D N -0.181 120.241 120.400 0.037 0.000 2.123 136 D HA -0.097 4.544 4.640 0.000 0.000 0.200 136 D C 1.503 177.840 176.300 0.061 0.000 0.976 136 D CA 0.954 54.969 54.000 0.026 0.000 0.831 136 D CB -0.184 40.599 40.800 -0.029 0.000 0.974 136 D HN 0.201 nan 8.370 nan 0.000 0.469 137 F N 1.122 121.007 119.950 -0.109 0.000 2.811 137 F HA 0.099 4.626 4.527 0.000 0.000 0.301 137 F C 0.547 176.314 175.800 -0.055 0.000 1.151 137 F CA 0.166 58.120 58.000 -0.076 0.000 1.412 137 F CB -0.204 38.755 39.000 -0.069 0.000 1.113 137 F HN -0.258 nan 8.300 nan 0.000 0.579 138 K N 0.947 121.407 120.400 0.100 0.000 3.393 138 K HA -0.194 4.126 4.320 0.000 0.000 0.272 138 K C -0.779 175.848 176.600 0.046 0.000 1.004 138 K CA 0.392 56.704 56.287 0.042 0.000 0.764 138 K CB -2.322 30.185 32.500 0.011 0.000 1.373 138 K HN 0.319 nan 8.250 nan 0.000 0.458 139 L N 0.208 121.455 121.223 0.041 0.000 2.333 139 L HA 0.335 4.675 4.340 0.000 0.000 0.269 139 L C 0.845 177.704 176.870 -0.019 0.000 1.010 139 L CA -1.029 53.816 54.840 0.009 0.000 0.818 139 L CB 1.770 43.824 42.059 -0.008 0.000 1.306 139 L HN -0.016 nan 8.230 nan 0.000 0.430 140 T N 1.908 116.443 114.554 -0.032 0.000 2.829 140 T HA 0.185 4.536 4.350 0.000 0.000 0.293 140 T C -0.309 174.360 174.700 -0.052 0.000 0.970 140 T CA 0.181 62.257 62.100 -0.041 0.000 1.168 140 T CB 0.640 69.478 68.868 -0.049 0.000 0.911 140 T HN 0.305 nan 8.240 nan 0.000 0.535 141 V N 6.617 126.508 119.914 -0.039 0.000 2.525 141 V HA 0.479 4.599 4.120 0.000 0.000 0.299 141 V C -0.493 175.591 176.094 -0.018 0.000 1.034 141 V CA -1.007 61.275 62.300 -0.030 0.000 0.863 141 V CB 1.334 33.145 31.823 -0.021 0.000 0.999 141 V HN 0.780 nan 8.190 nan 0.000 0.423 142 L N 5.981 127.196 121.223 -0.013 0.000 2.426 142 L HA 0.419 4.759 4.340 0.000 0.000 0.271 142 L C 0.495 177.415 176.870 0.083 0.000 1.169 142 L CA -0.176 54.655 54.840 -0.015 0.000 0.836 142 L CB 0.533 42.508 42.059 -0.141 0.000 1.112 142 L HN 0.564 nan 8.230 nan 0.000 0.465 143 K N 1.542 121.982 120.400 0.067 0.000 2.237 143 K HA 0.535 4.855 4.320 0.000 0.000 0.270 143 K C 0.487 177.205 176.600 0.197 0.000 1.015 143 K CA 0.494 56.838 56.287 0.094 0.000 0.949 143 K CB 1.090 33.619 32.500 0.048 0.000 0.976 143 K HN 0.818 nan 8.250 nan 0.000 0.472 144 G N 1.552 110.431 108.800 0.132 0.000 2.587 144 G HA2 -0.170 3.790 3.960 0.000 0.000 0.212 144 G HA3 -0.170 3.790 3.960 0.000 0.000 0.212 144 G C -1.212 173.639 174.900 -0.082 0.000 1.327 144 G CA -0.441 44.707 45.100 0.079 0.000 0.898 144 G HN 0.653 nan 8.290 nan 0.000 0.551 145 D N -1.482 118.684 120.400 -0.389 0.000 2.653 145 D HA 0.479 5.119 4.640 0.000 0.000 0.258 145 D C -0.084 175.685 176.300 -0.885 0.000 1.252 145 D CA -0.507 53.061 54.000 -0.720 0.000 0.777 145 D CB 1.995 42.600 40.800 -0.325 0.000 1.339 145 D HN 0.558 nan 8.370 nan 0.000 0.422 146 I N 1.434 121.457 120.570 -0.912 0.000 2.648 146 I HA -0.045 4.125 4.170 0.000 0.000 0.284 146 I C 0.585 176.192 176.117 -0.850 0.000 1.153 146 I CA 0.187 61.062 61.300 -0.708 0.000 1.426 146 I CB 0.386 38.089 38.000 -0.495 0.000 1.381 146 I HN 0.182 nan 8.210 nan 0.000 0.571 147 D N 6.306 126.399 120.400 -0.511 0.000 2.348 147 D HA -0.017 4.623 4.640 0.000 0.000 0.259 147 D C 0.483 176.535 176.300 -0.413 0.000 1.296 147 D CA 0.362 54.111 54.000 -0.417 0.000 0.931 147 D CB 0.260 40.928 40.800 -0.221 0.000 1.067 147 D HN 0.337 nan 8.370 nan 0.000 0.503 148 Y N 1.579 121.768 120.300 -0.184 0.000 2.561 148 Y HA -0.053 4.497 4.550 0.000 0.000 0.291 148 Y C 1.117 177.019 175.900 0.004 0.000 1.141 148 Y CA 0.237 58.281 58.100 -0.094 0.000 1.303 148 Y CB 0.211 38.631 38.460 -0.067 0.000 1.015 148 Y HN 0.451 nan 8.280 nan 0.000 0.547 149 H N 1.001 120.097 119.070 0.043 0.000 2.672 149 H HA 0.293 4.849 4.556 0.000 0.000 0.262 149 H C -0.240 175.050 175.328 -0.063 0.000 1.577 149 H CA -0.278 55.770 56.048 -0.001 0.000 1.183 149 H CB -0.437 29.327 29.762 0.003 0.000 1.546 149 H HN 0.191 nan 8.280 nan 0.000 0.502 150 K N 1.015 121.405 120.400 -0.017 0.000 2.482 150 K HA 0.195 4.515 4.320 0.000 0.000 0.251 150 K C -0.651 175.811 176.600 -0.230 0.000 0.936 150 K CA -0.620 55.587 56.287 -0.135 0.000 0.791 150 K CB 2.271 34.645 32.500 -0.210 0.000 1.213 150 K HN 0.219 nan 8.250 nan 0.000 0.428 151 E N 3.805 123.888 120.200 -0.194 0.000 2.257 151 E HA 0.093 4.444 4.350 0.000 0.000 0.278 151 E C -0.955 175.430 176.600 -0.358 0.000 1.049 151 E CA -0.163 56.110 56.400 -0.212 0.000 0.876 151 E CB 0.638 30.270 29.700 -0.115 0.000 1.035 151 E HN 0.366 nan 8.360 nan 0.000 0.419 152 R N 5.899 126.129 120.500 -0.449 0.000 2.407 152 R HA 0.310 4.651 4.340 0.000 0.000 0.298 152 R C -2.227 173.935 176.300 -0.230 0.000 1.166 152 R CA -1.725 54.004 56.100 -0.620 0.000 1.006 152 R CB 1.235 30.803 30.300 -1.221 0.000 1.145 152 R HN 0.477 nan 8.270 nan 0.000 0.538 153 P HA 0.037 nan 4.420 nan 0.000 0.274 153 P C 0.075 177.427 177.300 0.087 0.000 1.260 153 P CA -0.439 62.673 63.100 0.020 0.000 0.793 153 P CB 0.644 32.369 31.700 0.041 0.000 1.048 154 V N 0.119 120.088 119.914 0.092 0.000 2.599 154 V HA 0.283 4.403 4.120 0.000 0.000 0.300 154 V C 1.761 177.935 176.094 0.132 0.000 1.034 154 V CA 1.554 63.926 62.300 0.120 0.000 1.115 154 V CB -0.564 31.318 31.823 0.099 0.000 0.934 154 V HN 1.098 nan 8.190 nan 0.000 0.485 155 G N 3.546 112.441 108.800 0.159 0.000 2.176 155 G HA2 -0.315 3.645 3.960 0.000 0.000 0.253 155 G HA3 -0.315 3.645 3.960 0.000 0.000 0.253 155 G C 0.069 175.056 174.900 0.144 0.000 0.979 155 G CA 0.187 45.368 45.100 0.135 0.000 0.641 155 G HN 1.203 nan 8.290 nan 0.000 0.530 156 Y N 2.387 122.722 120.300 0.058 0.000 2.805 156 Y HA 0.359 4.909 4.550 0.000 0.000 0.331 156 Y C 0.754 176.693 175.900 0.065 0.000 1.241 156 Y CA 0.537 58.657 58.100 0.033 0.000 1.546 156 Y CB 0.395 38.844 38.460 -0.019 0.000 1.248 156 Y HN 0.239 nan 8.280 nan 0.000 0.559 157 K N 7.802 127.857 120.400 -0.575 0.000 2.297 157 K HA 0.284 4.605 4.320 0.000 0.000 0.286 157 K C -0.507 175.636 176.600 -0.761 0.000 1.053 157 K CA -0.299 55.703 56.287 -0.475 0.000 0.940 157 K CB 0.667 33.002 32.500 -0.274 0.000 1.019 157 K HN 0.651 nan 8.250 nan 0.000 0.475 158 I N 3.235 123.639 120.570 -0.278 0.000 2.668 158 I HA -0.093 4.077 4.170 0.000 0.000 0.285 158 I C 1.296 177.397 176.117 -0.027 0.000 1.168 158 I CA 0.130 61.425 61.300 -0.008 0.000 1.424 158 I CB 0.277 38.407 38.000 0.215 0.000 1.377 158 I HN 0.678 nan 8.210 nan 0.000 0.560 159 T N 3.808 118.382 114.554 0.033 0.000 2.860 159 T HA 0.204 4.554 4.350 0.000 0.000 0.299 159 T C -1.734 173.013 174.700 0.079 0.000 1.045 159 T CA -1.495 60.623 62.100 0.031 0.000 1.071 159 T CB 1.145 70.050 68.868 0.062 0.000 0.985 159 T HN 0.351 nan 8.240 nan 0.000 0.537 160 P HA -0.016 nan 4.420 nan 0.000 0.220 160 P C 1.244 178.588 177.300 0.073 0.000 1.148 160 P CA 0.962 64.059 63.100 -0.006 0.000 0.803 160 P CB 0.084 31.744 31.700 -0.068 0.000 0.782 161 E N 0.100 120.344 120.200 0.073 0.000 2.072 161 E HA -0.157 4.194 4.350 0.000 0.000 0.190 161 E C 1.931 178.645 176.600 0.191 0.000 0.982 161 E CA 0.897 57.335 56.400 0.063 0.000 0.803 161 E CB -0.434 29.318 29.700 0.087 0.000 0.755 161 E HN 0.404 nan 8.360 nan 0.000 0.453 162 E N 0.505 120.877 120.200 0.287 0.000 2.085 162 E HA -0.231 4.120 4.350 0.000 0.000 0.194 162 E C 1.883 178.659 176.600 0.293 0.000 0.994 162 E CA 1.142 57.763 56.400 0.368 0.000 0.801 162 E CB -0.256 29.677 29.700 0.389 0.000 0.743 162 E HN 0.291 nan 8.360 nan 0.000 0.453 163 Y N 1.157 121.518 120.300 0.103 0.000 2.165 163 Y HA -0.302 4.248 4.550 0.000 0.000 0.286 163 Y C 2.276 178.171 175.900 -0.009 0.000 1.155 163 Y CA 1.578 59.698 58.100 0.033 0.000 1.164 163 Y CB -0.220 38.245 38.460 0.008 0.000 0.978 163 Y HN 0.028 nan 8.280 nan 0.000 0.513 164 A N -0.614 122.312 122.820 0.176 0.000 1.902 164 A HA -0.219 4.101 4.320 0.000 0.000 0.217 164 A C 2.019 179.534 177.584 -0.116 0.000 1.181 164 A CA 1.810 53.835 52.037 -0.021 0.000 0.623 164 A CB -1.420 17.496 19.000 -0.140 0.000 0.818 164 A HN 0.687 nan 8.150 nan 0.000 0.443 165 Y N -0.339 119.946 120.300 -0.026 0.000 2.163 165 Y HA -0.147 4.403 4.550 0.000 0.000 0.288 165 Y C 2.294 178.135 175.900 -0.097 0.000 1.136 165 Y CA 1.363 59.432 58.100 -0.052 0.000 1.147 165 Y CB -0.259 38.187 38.460 -0.025 0.000 0.987 165 Y HN 0.209 nan 8.280 nan 0.000 0.509 166 I N 0.217 120.813 120.570 0.043 0.000 2.127 166 I HA -0.364 3.807 4.170 0.000 0.000 0.241 166 I C 2.490 178.503 176.117 -0.173 0.000 1.075 166 I CA 1.646 62.888 61.300 -0.097 0.000 1.334 166 I CB -0.397 37.493 38.000 -0.184 0.000 1.040 166 I HN 0.110 nan 8.210 nan 0.000 0.405 167 K N 1.053 121.298 120.400 -0.258 0.000 2.074 167 K HA -0.283 4.037 4.320 0.000 0.000 0.209 167 K C 1.954 178.409 176.600 -0.243 0.000 1.048 167 K CA 2.141 58.236 56.287 -0.319 0.000 0.926 167 K CB -0.283 31.975 32.500 -0.404 0.000 0.713 167 K HN 0.356 nan 8.250 nan 0.000 0.444 168 N N -0.207 118.391 118.700 -0.170 0.000 2.120 168 N HA -0.170 4.571 4.740 0.000 0.000 0.188 168 N C 1.117 176.549 175.510 -0.130 0.000 1.024 168 N CA 1.400 54.366 53.050 -0.139 0.000 0.852 168 N CB 0.042 38.475 38.487 -0.089 0.000 1.003 168 N HN 0.195 nan 8.380 nan 0.000 0.424 169 D N 0.964 121.303 120.400 -0.101 0.000 2.084 169 D HA -0.152 4.488 4.640 0.000 0.000 0.194 169 D C 2.011 178.222 176.300 -0.148 0.000 0.990 169 D CA 1.200 55.136 54.000 -0.106 0.000 0.826 169 D CB -0.336 40.420 40.800 -0.073 0.000 0.971 169 D HN 0.563 nan 8.370 nan 0.000 0.453 170 I N -1.056 119.421 120.570 -0.155 0.000 2.394 170 I HA -0.193 3.977 4.170 0.000 0.000 0.251 170 I C 2.319 178.324 176.117 -0.187 0.000 1.136 170 I CA 1.233 62.442 61.300 -0.152 0.000 1.425 170 I CB -0.406 37.517 38.000 -0.128 0.000 1.079 170 I HN -0.077 nan 8.210 nan 0.000 0.425 171 Q N 1.559 121.220 119.800 -0.232 0.000 2.083 171 Q HA -0.102 4.239 4.340 0.000 0.000 0.198 171 Q C 2.349 178.173 176.000 -0.294 0.000 0.969 171 Q CA 1.708 57.323 55.803 -0.313 0.000 0.838 171 Q CB -0.058 28.494 28.738 -0.310 0.000 0.900 171 Q HN 0.627 nan 8.270 nan 0.000 0.436 172 I N 0.604 121.038 120.570 -0.228 0.000 2.208 172 I HA -0.308 3.862 4.170 0.000 0.000 0.245 172 I C 1.938 177.902 176.117 -0.254 0.000 1.097 172 I CA 0.810 61.980 61.300 -0.218 0.000 1.363 172 I CB -0.264 37.618 38.000 -0.196 0.000 1.051 172 I HN 0.325 nan 8.210 nan 0.000 0.413 173 I N 0.840 121.256 120.570 -0.257 0.000 2.315 173 I HA -0.203 3.967 4.170 0.000 0.000 0.248 173 I C 2.841 178.857 176.117 -0.169 0.000 1.117 173 I CA 1.484 62.636 61.300 -0.247 0.000 1.404 173 I CB -1.609 36.256 38.000 -0.226 0.000 1.071 173 I HN 0.171 nan 8.210 nan 0.000 0.419 174 A N 0.723 123.436 122.820 -0.177 0.000 1.877 174 A HA -0.216 4.104 4.320 0.000 0.000 0.216 174 A C 2.266 179.814 177.584 -0.060 0.000 1.186 174 A CA 1.667 53.624 52.037 -0.132 0.000 0.620 174 A CB -0.629 18.199 19.000 -0.287 0.000 0.822 174 A HN 0.461 nan 8.150 nan 0.000 0.443 175 E N -0.453 119.637 120.200 -0.184 0.000 2.106 175 E HA -0.059 4.292 4.350 0.000 0.000 0.192 175 E C 2.281 178.913 176.600 0.054 0.000 0.984 175 E CA 0.902 57.301 56.400 -0.003 0.000 0.806 175 E CB -0.240 29.427 29.700 -0.056 0.000 0.750 175 E HN 0.628 nan 8.360 nan 0.000 0.458 176 A N 0.945 123.729 122.820 -0.059 0.000 1.897 176 A HA -0.088 4.232 4.320 0.000 0.000 0.215 176 A C 2.155 179.759 177.584 0.034 0.000 1.181 176 A CA 0.745 52.741 52.037 -0.068 0.000 0.620 176 A CB -0.510 18.176 19.000 -0.523 0.000 0.821 176 A HN 0.111 nan 8.150 nan 0.000 0.443 177 L N -0.939 120.280 121.223 -0.007 0.000 2.046 177 L HA -0.178 4.162 4.340 0.000 0.000 0.208 177 L C 2.569 179.571 176.870 0.221 0.000 1.077 177 L CA 1.197 56.063 54.840 0.043 0.000 0.747 177 L CB -0.507 41.558 42.059 0.010 0.000 0.896 177 L HN 0.460 nan 8.230 nan 0.000 0.432 178 L N 0.285 121.642 121.223 0.224 0.000 2.012 178 L HA -0.227 4.113 4.340 0.000 0.000 0.210 178 L C 2.336 179.328 176.870 0.204 0.000 1.073 178 L CA 1.799 56.781 54.840 0.237 0.000 0.748 178 L CB -0.392 41.775 42.059 0.180 0.000 0.891 178 L HN 0.098 nan 8.230 nan 0.000 0.431 179 I N -0.964 119.711 120.570 0.174 0.000 2.264 179 I HA -0.338 3.833 4.170 0.000 0.000 0.248 179 I C 2.578 178.781 176.117 0.143 0.000 1.111 179 I CA 1.522 62.916 61.300 0.158 0.000 1.382 179 I CB -0.342 37.769 38.000 0.185 0.000 1.060 179 I HN 0.487 nan 8.210 nan 0.000 0.418 180 Q N 0.570 120.441 119.800 0.119 0.000 2.049 180 Q HA -0.160 4.180 4.340 0.000 0.000 0.198 180 Q C 2.259 178.243 176.000 -0.026 0.000 0.971 180 Q CA 1.607 57.420 55.803 0.018 0.000 0.833 180 Q CB -0.063 28.618 28.738 -0.095 0.000 0.896 180 Q HN 0.400 nan 8.270 nan 0.000 0.434 181 F N 0.841 120.818 119.950 0.044 0.000 2.216 181 F HA -0.166 4.361 4.527 0.001 0.000 0.300 181 F C 2.153 177.983 175.800 0.050 0.000 1.085 181 F CA 1.090 59.111 58.000 0.034 0.000 1.326 181 F CB 0.122 39.126 39.000 0.006 0.000 1.027 181 F HN 0.001 nan 8.300 nan 0.000 0.497 182 K N -0.302 120.231 120.400 0.222 0.000 2.288 182 K HA -0.102 4.219 4.320 0.000 0.000 0.201 182 K C 1.650 178.329 176.600 0.131 0.000 1.048 182 K CA 0.592 56.969 56.287 0.150 0.000 0.956 182 K CB -0.052 32.518 32.500 0.117 0.000 0.746 182 K HN 0.241 nan 8.250 nan 0.000 0.461 183 Q N -0.538 119.346 119.800 0.141 0.000 2.444 183 Q HA 0.033 4.373 4.340 0.000 0.000 0.206 183 Q C 1.002 177.103 176.000 0.169 0.000 0.948 183 Q CA 0.810 56.712 55.803 0.165 0.000 0.946 183 Q CB 0.734 29.606 28.738 0.225 0.000 1.027 183 Q HN 0.493 nan 8.270 nan 0.000 0.513 184 G N 1.165 110.054 108.800 0.149 0.000 2.136 184 G HA2 -0.246 3.715 3.960 0.000 0.000 0.242 184 G HA3 -0.246 3.715 3.960 0.000 0.000 0.242 184 G C -0.040 174.930 174.900 0.117 0.000 0.989 184 G CA -0.072 45.116 45.100 0.147 0.000 0.682 184 G HN 0.318 nan 8.290 nan 0.000 0.522 185 L N 1.161 122.414 121.223 0.050 0.000 2.328 185 L HA 0.457 4.798 4.340 0.000 0.000 0.280 185 L C 0.495 177.233 176.870 -0.220 0.000 1.111 185 L CA -0.152 54.660 54.840 -0.046 0.000 0.909 185 L CB 0.615 42.631 42.059 -0.071 0.000 1.277 185 L HN 0.272 nan 8.230 nan 0.000 0.433 186 D N -0.877 119.482 120.400 -0.068 0.000 2.469 186 D HA 0.058 4.698 4.640 0.000 0.000 0.213 186 D C 0.667 177.000 176.300 0.055 0.000 1.135 186 D CA -0.443 53.577 54.000 0.033 0.000 0.834 186 D CB 0.374 41.372 40.800 0.330 0.000 1.009 186 D HN 0.097 nan 8.370 nan 0.000 0.507 187 R N 0.491 120.985 120.500 -0.010 0.000 2.707 187 R HA 0.204 4.545 4.340 0.000 0.000 0.270 187 R C 1.278 177.566 176.300 -0.020 0.000 1.083 187 R CA -0.310 55.792 56.100 0.003 0.000 1.182 187 R CB 0.307 30.609 30.300 0.004 0.000 1.084 187 R HN 0.155 nan 8.270 nan 0.000 0.528 188 M N 0.413 120.007 119.600 -0.010 0.000 2.149 188 M HA -0.144 4.336 4.480 0.000 0.000 0.261 188 M C 0.407 176.753 176.300 0.076 0.000 1.064 188 M CA 1.743 57.044 55.300 0.000 0.000 1.102 188 M CB 0.118 32.762 32.600 0.073 0.000 1.369 188 M HN 0.741 nan 8.290 nan 0.000 0.408 189 T N -4.138 110.454 114.554 0.063 0.000 2.916 189 T HA 0.687 5.037 4.350 0.000 0.000 0.292 189 T C 0.725 175.435 174.700 0.017 0.000 1.064 189 T CA -0.493 61.648 62.100 0.069 0.000 1.011 189 T CB 1.607 70.542 68.868 0.111 0.000 1.152 189 T HN 0.153 nan 8.240 nan 0.000 0.510 190 A N 1.353 124.179 122.820 0.009 0.000 1.908 190 A HA 0.137 4.457 4.320 0.000 0.000 0.218 190 A C 2.371 179.951 177.584 -0.007 0.000 1.181 190 A CA 2.197 54.230 52.037 -0.008 0.000 0.627 190 A CB -1.703 17.291 19.000 -0.009 0.000 0.818 190 A HN 1.217 nan 8.150 nan 0.000 0.445 191 G N -1.036 107.763 108.800 -0.001 0.000 2.422 191 G HA2 -0.116 3.844 3.960 0.000 0.000 0.218 191 G HA3 -0.116 3.844 3.960 0.000 0.000 0.218 191 G C 1.808 176.692 174.900 -0.027 0.000 1.146 191 G CA 1.287 46.379 45.100 -0.014 0.000 0.769 191 G HN 0.494 nan 8.290 nan 0.000 0.547 192 S N 0.723 116.412 115.700 -0.018 0.000 2.368 192 S HA -0.090 4.380 4.470 0.000 0.000 0.225 192 S C 2.022 176.616 174.600 -0.010 0.000 1.030 192 S CA 1.227 59.414 58.200 -0.021 0.000 0.999 192 S CB -0.258 62.938 63.200 -0.007 0.000 0.844 192 S HN 0.341 nan 8.310 nan 0.000 0.459 193 D N 1.011 121.407 120.400 -0.008 0.000 2.123 193 D HA -0.071 4.569 4.640 0.000 0.000 0.196 193 D C 2.151 178.470 176.300 0.032 0.000 0.992 193 D CA 0.957 54.957 54.000 0.000 0.000 0.833 193 D CB -0.402 40.377 40.800 -0.037 0.000 0.954 193 D HN 0.264 nan 8.370 nan 0.000 0.455 194 S N -0.116 115.596 115.700 0.020 0.000 2.356 194 S HA -0.118 4.352 4.470 0.000 0.000 0.223 194 S C 1.818 176.433 174.600 0.025 0.000 1.032 194 S CA 0.406 58.643 58.200 0.063 0.000 1.005 194 S CB -0.238 62.990 63.200 0.046 0.000 0.867 194 S HN 0.109 nan 8.310 nan 0.000 0.449 195 L N 2.285 123.501 121.223 -0.011 0.000 2.046 195 L HA -0.000 4.340 4.340 0.000 0.000 0.208 195 L C 2.244 179.133 176.870 0.032 0.000 1.077 195 L CA 1.966 56.800 54.840 -0.011 0.000 0.747 195 L CB -0.754 41.257 42.059 -0.080 0.000 0.896 195 L HN 0.212 nan 8.230 nan 0.000 0.432 196 K N -0.893 119.520 120.400 0.022 0.000 2.057 196 K HA -0.150 4.171 4.320 0.000 0.000 0.207 196 K C 1.966 178.630 176.600 0.106 0.000 1.049 196 K CA 1.448 57.750 56.287 0.025 0.000 0.931 196 K CB -0.591 31.929 32.500 0.033 0.000 0.714 196 K HN 0.490 nan 8.250 nan 0.000 0.440 197 G N 0.692 109.623 108.800 0.218 0.000 2.418 197 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 197 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 197 G C 1.337 176.519 174.900 0.469 0.000 1.158 197 G CA 0.688 46.042 45.100 0.423 0.000 0.771 197 G HN 0.416 nan 8.290 nan 0.000 0.545 198 F N 1.364 121.365 119.950 0.084 0.000 2.102 198 F HA 0.047 4.574 4.527 0.001 0.000 0.298 198 F C 2.550 178.393 175.800 0.073 0.000 1.105 198 F CA 2.011 59.977 58.000 -0.056 0.000 1.239 198 F CB -0.178 38.615 39.000 -0.345 0.000 0.991 198 F HN 0.090 nan 8.300 nan 0.000 0.474 199 K N 0.161 120.509 120.400 -0.086 0.000 2.063 199 K HA -0.206 4.114 4.320 0.000 0.000 0.208 199 K C 1.811 178.302 176.600 -0.180 0.000 1.048 199 K CA 1.855 57.971 56.287 -0.286 0.000 0.928 199 K CB -0.334 31.934 32.500 -0.387 0.000 0.713 199 K HN 0.252 nan 8.250 nan 0.000 0.442 200 D N 0.804 121.172 120.400 -0.053 0.000 2.116 200 D HA -0.196 4.444 4.640 0.000 0.000 0.193 200 D C 1.922 178.211 176.300 -0.018 0.000 0.998 200 D CA 1.282 55.280 54.000 -0.003 0.000 0.836 200 D CB -0.193 40.654 40.800 0.078 0.000 0.951 200 D HN 0.283 nan 8.370 nan 0.000 0.449 201 I N 0.650 121.220 120.570 -0.000 0.000 2.142 201 I HA -0.227 3.943 4.170 0.000 0.000 0.240 201 I C 2.281 178.328 176.117 -0.116 0.000 1.078 201 I CA 0.622 61.914 61.300 -0.014 0.000 1.343 201 I CB -0.111 37.945 38.000 0.094 0.000 1.046 201 I HN -0.001 nan 8.210 nan 0.000 0.405 202 I N 0.385 120.795 120.570 -0.267 0.000 2.394 202 I HA -0.115 4.055 4.170 0.000 0.000 0.251 202 I C 0.349 176.377 176.117 -0.149 0.000 1.136 202 I CA 1.139 62.272 61.300 -0.278 0.000 1.425 202 I CB -1.212 36.496 38.000 -0.487 0.000 1.079 202 I HN 0.337 nan 8.210 nan 0.000 0.425 203 T N 0.117 114.603 114.554 -0.112 0.000 0.545 203 T HA -0.122 4.228 4.350 0.000 0.000 0.773 203 T C 1.022 175.716 174.700 -0.011 0.000 0.992 203 T CA 0.356 62.422 62.100 -0.057 0.000 4.074 203 T CB -0.633 68.207 68.868 -0.047 0.000 2.301 203 T HN 0.202 nan 8.240 nan 0.000 0.398 204 T N 2.155 116.703 114.554 -0.010 0.000 2.699 204 T HA -0.198 4.152 4.350 0.000 0.000 0.268 204 T C 2.070 176.827 174.700 0.095 0.000 1.036 204 T CA 1.936 64.059 62.100 0.038 0.000 1.147 204 T CB -0.179 68.693 68.868 0.008 0.000 0.862 204 T HN 0.681 nan 8.240 nan 0.000 0.446 205 K N 0.807 121.232 120.400 0.041 0.000 2.032 205 K HA -0.151 4.169 4.320 0.000 0.000 0.209 205 K C 2.429 179.039 176.600 0.017 0.000 1.048 205 K CA 1.472 57.776 56.287 0.029 0.000 0.927 205 K CB -0.095 32.407 32.500 0.005 0.000 0.712 205 K HN 0.195 nan 8.250 nan 0.000 0.441 206 K N -0.313 120.082 120.400 -0.009 0.000 2.076 206 K HA -0.123 4.198 4.320 0.000 0.000 0.204 206 K C 2.076 178.623 176.600 -0.089 0.000 1.051 206 K CA 0.964 57.207 56.287 -0.072 0.000 0.949 206 K CB -0.193 32.238 32.500 -0.116 0.000 0.726 206 K HN 0.106 nan 8.250 nan 0.000 0.443 207 F N 2.362 122.218 119.950 -0.158 0.000 2.091 207 F HA -0.239 4.288 4.527 0.000 0.000 0.299 207 F C 1.871 177.643 175.800 -0.047 0.000 1.103 207 F CA 1.809 59.739 58.000 -0.116 0.000 1.228 207 F CB 0.045 39.050 39.000 0.009 0.000 0.984 207 F HN -0.068 nan 8.300 nan 0.000 0.477 208 K N -0.097 120.404 120.400 0.169 0.000 2.209 208 K HA -0.205 4.115 4.320 0.000 0.000 0.204 208 K C 2.150 178.741 176.600 -0.016 0.000 1.048 208 K CA 1.419 57.768 56.287 0.103 0.000 0.940 208 K CB -0.180 32.404 32.500 0.140 0.000 0.729 208 K HN 0.287 nan 8.250 nan 0.000 0.451 209 K N 0.899 121.260 120.400 -0.066 0.000 2.098 209 K HA -0.079 4.241 4.320 0.000 0.000 0.203 209 K C 2.060 178.579 176.600 -0.136 0.000 1.051 209 K CA 0.974 57.218 56.287 -0.071 0.000 0.957 209 K CB 0.267 32.731 32.500 -0.061 0.000 0.738 209 K HN 0.084 nan 8.250 nan 0.000 0.447 210 V N -1.586 118.123 119.914 -0.342 0.000 2.591 210 V HA 0.049 4.170 4.120 0.000 0.000 0.249 210 V C 0.827 176.540 176.094 -0.634 0.000 1.053 210 V CA 0.864 62.858 62.300 -0.509 0.000 1.068 210 V CB -0.376 30.909 31.823 -0.897 0.000 0.689 210 V HN 0.093 nan 8.190 nan 0.000 0.462 211 F N 3.509 123.180 119.950 -0.465 0.000 2.438 211 F HA 0.546 5.073 4.527 0.000 0.000 0.315 211 F C -2.205 173.494 175.800 -0.168 0.000 1.258 211 F CA -2.417 55.224 58.000 -0.599 0.000 1.180 211 F CB 0.712 39.271 39.000 -0.734 0.000 1.412 211 F HN 0.142 nan 8.300 nan 0.000 0.544 212 P HA 0.057 nan 4.420 nan 0.000 0.272 212 P C -0.085 177.377 177.300 0.271 0.000 1.240 212 P CA -0.172 63.044 63.100 0.194 0.000 0.791 212 P CB 0.864 32.670 31.700 0.177 0.000 0.978 213 T N -0.150 114.515 114.554 0.186 0.000 2.737 213 T HA 0.450 4.800 4.350 0.000 0.000 0.296 213 T C 0.497 175.273 174.700 0.127 0.000 0.922 213 T CA -0.674 61.519 62.100 0.155 0.000 1.079 213 T CB -0.554 68.380 68.868 0.110 0.000 0.892 213 T HN 0.156 nan 8.240 nan 0.000 0.514 214 L N 3.040 124.333 121.223 0.116 0.000 2.439 214 L HA 0.449 4.789 4.340 0.000 0.000 0.261 214 L C 1.244 178.135 176.870 0.035 0.000 1.153 214 L CA -1.188 53.698 54.840 0.077 0.000 0.808 214 L CB 0.373 42.468 42.059 0.059 0.000 1.126 214 L HN 0.852 nan 8.230 nan 0.000 0.460 215 S N 0.470 116.183 115.700 0.021 0.000 2.573 215 S HA 0.135 4.606 4.470 0.000 0.000 0.277 215 S C 1.103 175.687 174.600 -0.026 0.000 1.346 215 S CA -0.609 57.592 58.200 0.001 0.000 1.034 215 S CB 0.575 63.775 63.200 0.001 0.000 0.879 215 S HN 0.577 nan 8.310 nan 0.000 0.528 216 L N 2.290 123.494 121.223 -0.033 0.000 2.081 216 L HA -0.068 4.272 4.340 0.000 0.000 0.212 216 L C 2.845 179.663 176.870 -0.086 0.000 1.080 216 L CA 1.654 56.460 54.840 -0.058 0.000 0.754 216 L CB -1.307 40.724 42.059 -0.047 0.000 0.893 216 L HN 0.999 nan 8.230 nan 0.000 0.433 217 G N -0.138 108.621 108.800 -0.068 0.000 2.421 217 G HA2 -0.214 3.746 3.960 0.000 0.000 0.216 217 G HA3 -0.214 3.746 3.960 0.000 0.000 0.216 217 G C 1.620 176.449 174.900 -0.118 0.000 1.171 217 G CA 0.595 45.645 45.100 -0.082 0.000 0.775 217 G HN 0.213 nan 8.290 nan 0.000 0.543 218 L N 0.120 121.293 121.223 -0.084 0.000 2.017 218 L HA -0.092 4.248 4.340 0.000 0.000 0.208 218 L C 2.605 179.389 176.870 -0.144 0.000 1.073 218 L CA 1.676 56.465 54.840 -0.085 0.000 0.745 218 L CB -0.474 41.570 42.059 -0.025 0.000 0.894 218 L HN 0.231 nan 8.230 nan 0.000 0.432 219 D N 0.044 120.365 120.400 -0.132 0.000 2.133 219 D HA -0.275 4.365 4.640 0.000 0.000 0.195 219 D C 2.178 178.312 176.300 -0.276 0.000 0.997 219 D CA 1.481 55.383 54.000 -0.164 0.000 0.840 219 D CB 0.091 40.816 40.800 -0.125 0.000 0.947 219 D HN 0.081 nan 8.370 nan 0.000 0.452 220 K N 0.196 120.399 120.400 -0.329 0.000 2.063 220 K HA -0.194 4.126 4.320 0.000 0.000 0.208 220 K C 1.982 177.981 176.600 -1.002 0.000 1.048 220 K CA 1.504 57.474 56.287 -0.530 0.000 0.928 220 K CB -0.006 32.250 32.500 -0.406 0.000 0.713 220 K HN 0.193 nan 8.250 nan 0.000 0.442 221 E N -0.193 119.505 120.200 -0.837 0.000 2.107 221 E HA -0.126 4.224 4.350 0.000 0.000 0.191 221 E C 1.957 178.134 176.600 -0.705 0.000 0.982 221 E CA 1.079 56.841 56.400 -1.063 0.000 0.809 221 E CB 0.158 29.442 29.700 -0.693 0.000 0.756 221 E HN 0.091 nan 8.360 nan 0.000 0.459 222 V N 2.140 121.844 119.914 -0.350 0.000 2.332 222 V HA -0.287 3.833 4.120 0.000 0.000 0.248 222 V C 2.367 178.368 176.094 -0.155 0.000 1.055 222 V CA 2.298 64.525 62.300 -0.122 0.000 1.038 222 V CB -0.647 31.151 31.823 -0.042 0.000 0.651 222 V HN 0.332 nan 8.190 nan 0.000 0.450 223 R N -0.965 119.367 120.500 -0.280 0.000 2.280 223 R HA -0.090 4.250 4.340 0.000 0.000 0.207 223 R C 2.057 178.305 176.300 -0.087 0.000 1.043 223 R CA 1.304 57.300 56.100 -0.175 0.000 1.006 223 R CB -0.764 29.406 30.300 -0.218 0.000 0.885 223 R HN 0.526 nan 8.270 nan 0.000 0.467 224 Y N 0.885 121.056 120.300 -0.216 0.000 2.403 224 Y HA -0.111 4.440 4.550 0.001 0.000 0.291 224 Y C 2.447 178.338 175.900 -0.014 0.000 1.143 224 Y CA 0.333 58.303 58.100 -0.217 0.000 1.257 224 Y CB 0.081 38.143 38.460 -0.664 0.000 0.984 224 Y HN 0.299 nan 8.280 nan 0.000 0.550 225 A N -1.275 121.641 122.820 0.160 0.000 2.238 225 A HA -0.015 4.305 4.320 0.000 0.000 0.210 225 A C 0.066 177.681 177.584 0.052 0.000 1.179 225 A CA -0.300 51.814 52.037 0.127 0.000 0.827 225 A CB -0.623 18.433 19.000 0.093 0.000 0.856 225 A HN 0.418 nan 8.150 nan 0.000 0.488 226 Y N 0.679 120.969 120.300 -0.017 0.000 2.442 226 Y HA 0.301 4.852 4.550 0.001 0.000 0.330 226 Y C 1.234 177.145 175.900 0.018 0.000 1.129 226 Y CA 0.531 58.620 58.100 -0.018 0.000 1.365 226 Y CB 0.493 38.940 38.460 -0.022 0.000 1.233 226 Y HN 0.186 nan 8.280 nan 0.000 0.529 227 R N 2.705 122.915 120.500 -0.483 0.000 2.444 227 R HA 0.335 4.675 4.340 0.000 0.000 0.201 227 R C 0.863 177.046 176.300 -0.194 0.000 0.861 227 R CA 0.323 56.303 56.100 -0.200 0.000 1.034 227 R CB 0.803 31.043 30.300 -0.100 0.000 1.347 227 R HN 1.011 nan 8.270 nan 0.000 0.659 228 G N -0.048 108.476 108.800 -0.461 0.000 2.893 228 G HA2 -0.103 3.858 3.960 0.000 0.000 0.222 228 G HA3 -0.103 3.858 3.960 0.000 0.000 0.222 228 G C -0.403 174.537 174.900 0.067 0.000 1.345 228 G CA -0.578 44.462 45.100 -0.101 0.000 1.129 228 G HN 0.529 nan 8.290 nan 0.000 0.560 229 G N -0.909 107.993 108.800 0.170 0.000 2.571 229 G HA2 0.660 4.621 3.960 0.000 0.000 0.304 229 G HA3 0.660 4.621 3.960 0.000 0.000 0.304 229 G C -1.204 173.854 174.900 0.263 0.000 1.314 229 G CA -0.259 44.970 45.100 0.215 0.000 0.975 229 G HN 1.083 nan 8.290 nan 0.000 0.485 230 F N 2.597 122.602 119.950 0.091 0.000 2.462 230 F HA 0.455 4.982 4.527 0.000 0.000 0.360 230 F C 0.303 176.139 175.800 0.060 0.000 1.134 230 F CA -0.077 57.960 58.000 0.061 0.000 1.148 230 F CB 0.664 39.630 39.000 -0.056 0.000 1.147 230 F HN 0.197 nan 8.300 nan 0.000 0.550 231 T N 6.296 120.698 114.554 -0.254 0.000 2.833 231 T HA 0.282 4.633 4.350 0.000 0.000 0.297 231 T C -1.683 172.885 174.700 -0.220 0.000 1.015 231 T CA -0.405 61.561 62.100 -0.223 0.000 0.963 231 T CB 0.344 69.222 68.868 0.017 0.000 0.955 231 T HN 0.609 nan 8.240 nan 0.000 0.449 232 W N 4.925 125.843 121.300 -0.637 0.000 3.274 232 W HA 0.670 5.331 4.660 0.000 0.000 0.327 232 W C -2.568 173.833 176.519 -0.196 0.000 1.172 232 W CA -1.155 55.927 57.345 -0.439 0.000 1.217 232 W CB 1.128 30.089 29.460 -0.832 0.000 1.376 232 W HN 0.502 nan 8.180 nan 0.000 0.507 233 L N 6.602 127.423 121.223 -0.668 0.000 2.313 233 L HA 0.488 4.829 4.340 0.000 0.000 0.283 233 L C -0.290 175.812 176.870 -1.280 0.000 1.013 233 L CA -0.435 54.011 54.840 -0.656 0.000 0.816 233 L CB 1.156 43.104 42.059 -0.185 0.000 1.236 233 L HN 0.506 nan 8.230 nan 0.000 0.419 234 N N 2.818 120.787 118.700 -1.218 0.000 2.440 234 N HA -0.045 4.695 4.740 0.000 0.000 0.265 234 N C 0.355 175.690 175.510 -0.292 0.000 1.239 234 N CA 0.351 52.900 53.050 -0.836 0.000 0.909 234 N CB 0.814 39.141 38.487 -0.266 0.000 1.066 234 N HN 0.701 nan 8.380 nan 0.000 0.474 235 D N 2.655 122.956 120.400 -0.165 0.000 2.190 235 D HA -0.183 4.457 4.640 0.000 0.000 0.200 235 D C 1.574 177.824 176.300 -0.083 0.000 0.992 235 D CA 1.138 55.102 54.000 -0.060 0.000 0.854 235 D CB 0.085 40.904 40.800 0.032 0.000 0.936 235 D HN 0.547 nan 8.370 nan 0.000 0.462 236 R N -0.721 119.689 120.500 -0.151 0.000 2.185 236 R HA -0.135 4.206 4.340 0.000 0.000 0.247 236 R C 0.942 176.946 176.300 -0.493 0.000 1.159 236 R CA 1.088 56.975 56.100 -0.355 0.000 0.988 236 R CB -0.133 29.839 30.300 -0.548 0.000 0.871 236 R HN 0.284 nan 8.270 nan 0.000 0.458 237 F N -0.390 119.503 119.950 -0.094 0.000 2.678 237 F HA 0.192 4.719 4.527 0.000 0.000 0.305 237 F C 0.520 176.307 175.800 -0.023 0.000 1.090 237 F CA -0.541 57.421 58.000 -0.063 0.000 1.272 237 F CB 0.353 39.275 39.000 -0.130 0.000 1.060 237 F HN -0.245 nan 8.300 nan 0.000 0.576 238 K N 2.355 122.805 120.400 0.085 0.000 2.466 238 K HA -0.089 4.231 4.320 0.000 0.000 0.278 238 K C 0.310 176.963 176.600 0.088 0.000 1.048 238 K CA 0.477 56.806 56.287 0.071 0.000 1.088 238 K CB -0.125 32.388 32.500 0.023 0.000 0.884 238 K HN 0.298 nan 8.250 nan 0.000 0.478 239 E N 1.975 122.244 120.200 0.114 0.000 2.297 239 E HA -0.280 4.070 4.350 0.000 0.000 0.228 239 E C -1.116 175.552 176.600 0.113 0.000 1.213 239 E CA 0.809 57.269 56.400 0.100 0.000 0.712 239 E CB -0.807 28.925 29.700 0.052 0.000 1.202 239 E HN 0.516 nan 8.360 nan 0.000 0.376 240 K N 0.714 121.211 120.400 0.161 0.000 2.482 240 K HA 0.255 4.576 4.320 0.000 0.000 0.251 240 K C -0.531 176.198 176.600 0.214 0.000 0.936 240 K CA -0.626 55.758 56.287 0.162 0.000 0.791 240 K CB 1.832 34.416 32.500 0.139 0.000 1.213 240 K HN 0.115 nan 8.250 nan 0.000 0.428 241 E N 4.996 125.313 120.200 0.194 0.000 2.265 241 E HA 0.097 4.447 4.350 0.000 0.000 0.272 241 E C -0.405 176.315 176.600 0.200 0.000 1.067 241 E CA -0.290 56.241 56.400 0.219 0.000 0.900 241 E CB 0.273 30.082 29.700 0.182 0.000 1.017 241 E HN 0.462 nan 8.360 nan 0.000 0.431 242 I N 1.416 122.132 120.570 0.244 0.000 2.982 242 I HA 0.731 4.901 4.170 0.000 0.000 0.312 242 I C 0.755 177.005 176.117 0.222 0.000 1.041 242 I CA -1.039 60.414 61.300 0.255 0.000 1.053 242 I CB 1.614 39.822 38.000 0.347 0.000 1.248 242 I HN 0.502 nan 8.210 nan 0.000 0.471 243 G N 1.798 110.716 108.800 0.197 0.000 2.873 243 G HA2 0.235 4.196 3.960 0.000 0.000 0.170 243 G HA3 0.235 4.196 3.960 0.000 0.000 0.170 243 G C -0.274 174.727 174.900 0.167 0.000 1.608 243 G CA -0.581 44.605 45.100 0.144 0.000 1.084 243 G HN 0.788 nan 8.290 nan 0.000 0.563 244 E N -0.245 119.992 120.200 0.062 0.000 2.392 244 E HA 0.458 4.808 4.350 0.000 0.000 0.264 244 E C 0.145 176.584 176.600 -0.267 0.000 1.024 244 E CA 0.362 56.721 56.400 -0.069 0.000 0.903 244 E CB 1.048 30.734 29.700 -0.023 0.000 0.963 244 E HN 0.565 nan 8.360 nan 0.000 0.432 245 G N 1.393 109.674 108.800 -0.864 0.000 2.608 245 G HA2 0.531 4.491 3.960 0.000 0.000 0.291 245 G HA3 0.531 4.491 3.960 0.000 0.000 0.291 245 G C -1.046 173.114 174.900 -1.233 0.000 1.425 245 G CA -0.793 43.680 45.100 -1.046 0.000 0.787 245 G HN 0.440 nan 8.290 nan 0.000 0.484 246 M N -0.892 118.353 119.600 -0.592 0.000 2.667 246 M HA 0.878 5.358 4.480 0.000 0.000 0.286 246 M C -1.754 174.468 176.300 -0.130 0.000 1.270 246 M CA -1.084 54.035 55.300 -0.302 0.000 0.826 246 M CB 2.147 34.636 32.600 -0.184 0.000 1.743 246 M HN 0.376 nan 8.290 nan 0.000 0.460 247 V N 1.750 121.560 119.914 -0.173 0.000 2.588 247 V HA 0.601 4.721 4.120 0.000 0.000 0.304 247 V C -1.397 174.571 176.094 -0.210 0.000 1.042 247 V CA -0.338 61.871 62.300 -0.151 0.000 0.877 247 V CB 2.024 33.718 31.823 -0.215 0.000 0.996 247 V HN 0.745 nan 8.190 nan 0.000 0.425 248 F N 2.096 122.152 119.950 0.176 0.000 2.492 248 F HA 0.624 5.152 4.527 0.000 0.000 0.327 248 F C 0.244 176.332 175.800 0.479 0.000 1.079 248 F CA -0.553 57.635 58.000 0.313 0.000 0.967 248 F CB 1.667 40.799 39.000 0.219 0.000 1.169 248 F HN 0.342 nan 8.300 nan 0.000 0.472 249 D N 1.315 122.091 120.400 0.627 0.000 2.787 249 D HA 0.346 4.987 4.640 0.000 0.000 0.246 249 D C -1.083 175.313 176.300 0.160 0.000 1.150 249 D CA -0.226 53.996 54.000 0.372 0.000 0.864 249 D CB 3.038 43.959 40.800 0.202 0.000 1.481 249 D HN 0.126 nan 8.370 nan 0.000 0.509 250 V N 3.493 123.267 119.914 -0.234 0.000 2.555 250 V HA 0.071 4.191 4.120 0.000 0.000 0.286 250 V C 0.615 176.588 176.094 -0.202 0.000 1.044 250 V CA -0.568 61.439 62.300 -0.488 0.000 1.026 250 V CB 0.628 31.975 31.823 -0.793 0.000 0.981 250 V HN 0.382 nan 8.190 nan 0.000 0.480 251 N N 3.633 122.261 118.700 -0.119 0.000 2.400 251 N HA 0.055 4.795 4.740 0.000 0.000 0.267 251 N C 0.433 175.899 175.510 -0.074 0.000 1.208 251 N CA 0.219 53.240 53.050 -0.049 0.000 0.951 251 N CB 0.665 39.157 38.487 0.008 0.000 1.227 251 N HN 0.818 nan 8.380 nan 0.000 0.488 252 S N 0.739 116.397 115.700 -0.070 0.000 3.667 252 S HA -0.182 4.288 4.470 0.000 0.000 0.405 252 S C 1.239 175.768 174.600 -0.119 0.000 0.913 252 S CA 0.048 58.211 58.200 -0.062 0.000 1.288 252 S CB -1.284 61.906 63.200 -0.017 0.000 0.905 252 S HN 0.619 nan 8.310 nan 0.000 0.550 253 L N 1.070 122.155 121.223 -0.230 0.000 2.021 253 L HA -0.197 4.143 4.340 0.000 0.000 0.215 253 L C 1.797 178.503 176.870 -0.274 0.000 1.074 253 L CA 2.189 56.823 54.840 -0.343 0.000 0.760 253 L CB -0.399 41.340 42.059 -0.534 0.000 0.889 253 L HN 0.712 nan 8.230 nan 0.000 0.433 254 Y N -0.862 119.351 120.300 -0.145 0.000 2.176 254 Y HA -0.056 4.494 4.550 0.001 0.000 0.291 254 Y C -0.156 175.661 175.900 -0.138 0.000 1.122 254 Y CA 0.701 58.669 58.100 -0.220 0.000 1.128 254 Y CB -1.672 36.542 38.460 -0.411 0.000 1.005 254 Y HN 0.234 nan 8.280 nan 0.000 0.509 255 P HA -0.229 nan 4.420 nan 0.000 0.217 255 P C 1.253 178.597 177.300 0.074 0.000 1.148 255 P CA 2.183 65.324 63.100 0.069 0.000 0.828 255 P CB -0.134 31.618 31.700 0.086 0.000 0.783 256 A N -0.433 122.406 122.820 0.032 0.000 1.933 256 A HA -0.243 4.077 4.320 0.000 0.000 0.218 256 A C 2.197 179.813 177.584 0.054 0.000 1.175 256 A CA 1.516 53.575 52.037 0.037 0.000 0.628 256 A CB -1.072 17.907 19.000 -0.036 0.000 0.814 256 A HN 0.125 nan 8.150 nan 0.000 0.444 257 Q N -0.536 119.282 119.800 0.030 0.000 2.083 257 Q HA -0.038 4.302 4.340 0.000 0.000 0.198 257 Q C 2.125 178.133 176.000 0.012 0.000 0.969 257 Q CA 1.547 57.361 55.803 0.018 0.000 0.838 257 Q CB -0.596 28.208 28.738 0.111 0.000 0.900 257 Q HN 0.781 nan 8.270 nan 0.000 0.436 258 M N -0.762 118.836 119.600 -0.003 0.000 2.213 258 M HA -0.174 4.306 4.480 0.000 0.000 0.263 258 M C 1.913 178.323 176.300 0.183 0.000 1.062 258 M CA 1.388 56.642 55.300 -0.077 0.000 1.105 258 M CB -0.342 31.973 32.600 -0.475 0.000 1.385 258 M HN 0.139 nan 8.290 nan 0.000 0.417 259 Y N 0.182 120.522 120.300 0.067 0.000 2.286 259 Y HA -0.163 4.387 4.550 0.000 0.000 0.293 259 Y C 2.213 178.158 175.900 0.075 0.000 1.124 259 Y CA 1.657 59.830 58.100 0.121 0.000 1.178 259 Y CB 0.369 38.888 38.460 0.099 0.000 1.010 259 Y HN 0.218 nan 8.280 nan 0.000 0.536 260 S N -1.416 114.302 115.700 0.030 0.000 2.631 260 S HA 0.303 4.773 4.470 0.000 0.000 0.246 260 S C 0.323 174.816 174.600 -0.179 0.000 1.068 260 S CA -0.564 57.585 58.200 -0.084 0.000 0.995 260 S CB 0.216 63.421 63.200 0.007 0.000 0.944 260 S HN -0.006 nan 8.310 nan 0.000 0.529 261 R N 1.452 121.793 120.500 -0.264 0.000 2.641 261 R HA 0.332 4.672 4.340 0.000 0.000 0.269 261 R C -0.436 175.696 176.300 -0.279 0.000 1.074 261 R CA -0.710 55.055 56.100 -0.558 0.000 1.133 261 R CB 0.118 29.790 30.300 -1.046 0.000 1.029 261 R HN 0.256 nan 8.270 nan 0.000 0.488 262 L N 3.259 124.342 121.223 -0.233 0.000 2.433 262 L HA 0.182 4.522 4.340 0.000 0.000 0.275 262 L C -0.612 176.376 176.870 0.197 0.000 1.128 262 L CA 0.708 55.578 54.840 0.050 0.000 0.875 262 L CB -0.015 42.133 42.059 0.148 0.000 1.171 262 L HN 0.368 nan 8.230 nan 0.000 0.463 263 L N 6.845 128.152 121.223 0.139 0.000 2.333 263 L HA 0.686 5.026 4.340 0.000 0.000 0.263 263 L C -2.294 174.608 176.870 0.054 0.000 1.014 263 L CA -1.980 52.939 54.840 0.132 0.000 0.820 263 L CB 2.259 44.459 42.059 0.234 0.000 1.352 263 L HN 0.461 nan 8.230 nan 0.000 0.421 264 P HA 0.291 nan 4.420 nan 0.000 0.281 264 P C -1.842 175.636 177.300 0.298 0.000 1.249 264 P CA -0.157 62.923 63.100 -0.032 0.000 0.810 264 P CB 1.095 32.544 31.700 -0.419 0.000 1.008 265 Y N -1.605 118.793 120.300 0.165 0.000 2.655 265 Y HA 0.675 5.225 4.550 0.000 0.000 0.336 265 Y C 0.124 176.115 175.900 0.152 0.000 1.154 265 Y CA -0.557 57.573 58.100 0.050 0.000 1.055 265 Y CB 0.623 38.990 38.460 -0.155 0.000 1.295 265 Y HN 0.926 nan 8.280 nan 0.000 0.465 266 G N 1.237 110.120 108.800 0.139 0.000 2.741 266 G HA2 -0.149 3.811 3.960 0.000 0.000 0.222 266 G HA3 -0.149 3.811 3.960 0.000 0.000 0.222 266 G C -1.040 174.040 174.900 0.299 0.000 1.364 266 G CA -0.141 45.043 45.100 0.139 0.000 0.866 266 G HN 1.019 nan 8.290 nan 0.000 0.555 267 E N 1.733 122.062 120.200 0.216 0.000 2.324 267 E HA 0.479 4.830 4.350 0.000 0.000 0.271 267 E C -1.363 175.355 176.600 0.196 0.000 1.028 267 E CA -0.854 55.677 56.400 0.218 0.000 0.890 267 E CB 0.683 30.469 29.700 0.143 0.000 1.004 267 E HN 0.445 nan 8.360 nan 0.000 0.431 268 P HA 0.140 nan 4.420 nan 0.000 0.274 268 P C -0.543 176.686 177.300 -0.118 0.000 1.237 268 P CA 0.014 63.024 63.100 -0.150 0.000 0.793 268 P CB 0.745 32.216 31.700 -0.382 0.000 0.977 269 I N 1.425 121.870 120.570 -0.207 0.000 2.378 269 I HA 0.182 4.352 4.170 0.000 0.000 0.291 269 I C 0.036 176.103 176.117 -0.084 0.000 0.992 269 I CA -1.137 60.049 61.300 -0.190 0.000 1.154 269 I CB 1.915 39.664 38.000 -0.418 0.000 1.315 269 I HN -0.008 nan 8.210 nan 0.000 0.448 270 V N 7.535 127.420 119.914 -0.049 0.000 2.530 270 V HA 0.250 4.370 4.120 0.000 0.000 0.282 270 V C -0.232 175.890 176.094 0.047 0.000 1.048 270 V CA -0.161 62.116 62.300 -0.038 0.000 0.997 270 V CB 0.652 32.452 31.823 -0.037 0.000 0.987 270 V HN 0.518 nan 8.190 nan 0.000 0.477 271 F N 1.996 121.942 119.950 -0.007 0.000 2.577 271 F HA 0.768 5.296 4.527 0.000 0.000 0.318 271 F C -0.378 175.436 175.800 0.022 0.000 1.065 271 F CA -1.139 56.853 58.000 -0.012 0.000 0.929 271 F CB 1.415 40.395 39.000 -0.032 0.000 1.237 271 F HN 0.422 nan 8.300 nan 0.000 0.468 272 E N 1.769 122.075 120.200 0.177 0.000 2.231 272 E HA 0.550 4.900 4.350 0.000 0.000 0.277 272 E C 0.383 177.108 176.600 0.209 0.000 0.999 272 E CA 0.419 56.882 56.400 0.106 0.000 0.827 272 E CB 1.373 31.111 29.700 0.065 0.000 1.101 272 E HN 1.206 nan 8.360 nan 0.000 0.393 273 G N 3.912 112.802 108.800 0.151 0.000 2.584 273 G HA2 -0.280 3.680 3.960 0.000 0.000 0.229 273 G HA3 -0.280 3.680 3.960 0.000 0.000 0.229 273 G C -0.490 174.578 174.900 0.279 0.000 1.320 273 G CA 0.060 45.260 45.100 0.165 0.000 0.891 273 G HN 0.670 nan 8.290 nan 0.000 0.573 274 K N -0.181 120.285 120.400 0.109 0.000 2.298 274 K HA 0.426 4.747 4.320 0.000 0.000 0.280 274 K C 0.338 176.889 176.600 -0.082 0.000 1.032 274 K CA -0.572 55.662 56.287 -0.087 0.000 0.958 274 K CB 0.341 32.455 32.500 -0.644 0.000 0.978 274 K HN 0.719 nan 8.250 nan 0.000 0.472 275 Y N 4.528 124.692 120.300 -0.227 0.000 2.712 275 Y HA 0.109 4.659 4.550 0.000 0.000 0.333 275 Y C -0.441 175.148 175.900 -0.518 0.000 1.225 275 Y CA -0.100 57.535 58.100 -0.775 0.000 1.499 275 Y CB 0.522 38.401 38.460 -0.968 0.000 1.288 275 Y HN 0.298 nan 8.280 nan 0.000 0.575 276 V N 5.581 124.804 119.914 -1.153 0.000 2.513 276 V HA 0.226 4.346 4.120 0.000 0.000 0.299 276 V C -0.296 175.102 176.094 -1.160 0.000 1.035 276 V CA -1.466 60.337 62.300 -0.828 0.000 0.889 276 V CB 1.238 32.782 31.823 -0.465 0.000 0.988 276 V HN 1.021 nan 8.190 nan 0.000 0.440 277 W N 4.770 125.664 121.300 -0.677 0.000 2.534 277 W HA 0.103 4.764 4.660 0.001 0.000 0.340 277 W C -0.854 175.500 176.519 -0.274 0.000 1.352 277 W CA 0.660 57.814 57.345 -0.319 0.000 1.305 277 W CB 0.548 29.970 29.460 -0.064 0.000 1.299 277 W HN 0.928 nan 8.180 nan 0.000 0.572 278 D N 5.353 125.238 120.400 -0.857 0.000 2.549 278 D HA 0.028 4.668 4.640 0.000 0.000 0.251 278 D C 1.170 176.874 176.300 -0.993 0.000 1.153 278 D CA -0.305 53.264 54.000 -0.719 0.000 0.861 278 D CB 1.190 41.777 40.800 -0.355 0.000 1.207 278 D HN 0.632 nan 8.370 nan 0.000 0.543 279 E N 2.363 122.014 120.200 -0.916 0.000 2.204 279 E HA -0.170 4.180 4.350 0.000 0.000 0.194 279 E C 0.174 176.583 176.600 -0.319 0.000 0.989 279 E CA 0.715 56.725 56.400 -0.651 0.000 0.824 279 E CB 0.156 29.769 29.700 -0.144 0.000 0.756 279 E HN 0.288 nan 8.360 nan 0.000 0.477 280 D N 0.007 120.273 120.400 -0.224 0.000 2.224 280 D HA -0.082 4.558 4.640 0.000 0.000 0.205 280 D C -0.179 175.896 176.300 -0.375 0.000 0.965 280 D CA 0.946 54.823 54.000 -0.205 0.000 0.852 280 D CB 0.091 40.843 40.800 -0.081 0.000 0.947 280 D HN 0.316 nan 8.370 nan 0.000 0.494 281 Y N -0.322 119.857 120.300 -0.202 0.000 2.562 281 Y HA 0.229 4.779 4.550 0.000 0.000 0.363 281 Y C -1.723 174.132 175.900 -0.075 0.000 0.991 281 Y CA -1.695 56.342 58.100 -0.105 0.000 1.121 281 Y CB 1.621 40.044 38.460 -0.062 0.000 1.159 281 Y HN -0.073 nan 8.280 nan 0.000 0.651 282 P HA -0.032 nan 4.420 nan 0.000 0.227 282 P C 0.044 177.485 177.300 0.236 0.000 1.161 282 P CA 0.944 64.046 63.100 0.004 0.000 0.788 282 P CB 1.041 32.793 31.700 0.086 0.000 0.822 283 L N 1.425 122.756 121.223 0.180 0.000 2.325 283 L HA 0.430 4.771 4.340 0.000 0.000 0.279 283 L C 0.770 177.868 176.870 0.380 0.000 1.054 283 L CA -0.758 54.182 54.840 0.167 0.000 0.804 283 L CB 0.797 42.716 42.059 -0.233 0.000 1.200 283 L HN 0.176 nan 8.230 nan 0.000 0.436 284 H N 1.910 121.146 119.070 0.276 0.000 3.037 284 H HA 0.549 5.106 4.556 0.000 0.000 0.355 284 H C -1.684 173.930 175.328 0.478 0.000 1.263 284 H CA -0.972 55.287 56.048 0.353 0.000 1.129 284 H CB 1.858 31.531 29.762 -0.149 0.000 1.861 284 H HN 0.449 nan 8.280 nan 0.000 0.546 285 I N 1.829 122.706 120.570 0.512 0.000 2.378 285 I HA 0.169 4.339 4.170 0.000 0.000 0.291 285 I C -0.420 175.932 176.117 0.392 0.000 0.992 285 I CA -0.552 60.952 61.300 0.340 0.000 1.154 285 I CB 2.034 40.307 38.000 0.455 0.000 1.315 285 I HN 0.463 nan 8.210 nan 0.000 0.448 286 Q N 5.395 125.362 119.800 0.279 0.000 2.322 286 Q HA 0.238 4.578 4.340 0.000 0.000 0.265 286 Q C -0.718 175.284 176.000 0.003 0.000 0.985 286 Q CA -0.529 55.433 55.803 0.265 0.000 0.849 286 Q CB 1.066 30.045 28.738 0.401 0.000 1.274 286 Q HN 0.590 nan 8.270 nan 0.000 0.449 287 H N 5.639 124.425 119.070 -0.473 0.000 2.934 287 H HA 0.317 4.874 4.556 0.000 0.000 0.273 287 H C -0.926 174.096 175.328 -0.511 0.000 1.121 287 H CA -0.285 55.144 56.048 -1.031 0.000 1.451 287 H CB 0.449 29.036 29.762 -1.957 0.000 1.469 287 H HN 0.644 nan 8.280 nan 0.000 0.476 288 I N 4.937 125.310 120.570 -0.327 0.000 2.910 288 I HA 0.442 4.612 4.170 0.000 0.000 0.310 288 I C -0.851 175.085 176.117 -0.303 0.000 1.043 288 I CA -1.112 59.985 61.300 -0.338 0.000 1.053 288 I CB 1.715 39.568 38.000 -0.245 0.000 1.242 288 I HN 0.625 nan 8.210 nan 0.000 0.452 289 R N 4.803 125.126 120.500 -0.296 0.000 2.548 289 R HA 0.647 4.988 4.340 0.000 0.000 0.280 289 R C -1.692 174.522 176.300 -0.143 0.000 1.061 289 R CA -0.288 55.705 56.100 -0.177 0.000 0.915 289 R CB 1.746 31.933 30.300 -0.189 0.000 1.210 289 R HN 0.935 nan 8.270 nan 0.000 0.442 290 C N 0.056 119.320 119.300 -0.059 0.000 3.056 290 C HA 0.466 4.926 4.460 0.000 0.000 0.336 290 C C -1.391 173.607 174.990 0.013 0.000 1.356 290 C CA -1.026 57.977 59.018 -0.025 0.000 1.216 290 C CB 1.315 29.038 27.740 -0.029 0.000 1.391 290 C HN 0.863 nan 8.230 nan 0.000 0.445 291 E N 0.332 120.549 120.200 0.028 0.000 2.232 291 E HA 0.849 5.199 4.350 0.000 0.000 0.264 291 E C -1.206 175.478 176.600 0.139 0.000 0.973 291 E CA -0.234 56.131 56.400 -0.059 0.000 0.849 291 E CB 2.186 31.841 29.700 -0.075 0.000 1.198 291 E HN 0.759 nan 8.360 nan 0.000 0.407 292 F N -1.629 118.387 119.950 0.110 0.000 2.693 292 F HA 0.546 5.073 4.527 0.000 0.000 0.309 292 F C -1.101 174.854 175.800 0.259 0.000 1.129 292 F CA -1.115 57.002 58.000 0.195 0.000 0.948 292 F CB 1.349 40.342 39.000 -0.012 0.000 1.315 292 F HN 0.062 nan 8.300 nan 0.000 0.447 293 E N 2.270 122.847 120.200 0.628 0.000 2.256 293 E HA 0.355 4.706 4.350 0.000 0.000 0.268 293 E C -1.371 175.515 176.600 0.475 0.000 0.877 293 E CA -0.945 55.750 56.400 0.492 0.000 0.757 293 E CB 3.018 32.914 29.700 0.325 0.000 1.183 293 E HN 0.826 nan 8.360 nan 0.000 0.418 294 L N 2.475 123.905 121.223 0.346 0.000 2.490 294 L HA 0.057 4.397 4.340 0.000 0.000 0.274 294 L C 0.271 177.099 176.870 -0.069 0.000 1.201 294 L CA 0.560 55.310 54.840 -0.151 0.000 0.869 294 L CB 0.203 42.183 42.059 -0.131 0.000 1.123 294 L HN 0.314 nan 8.230 nan 0.000 0.484 295 K N 3.556 123.845 120.400 -0.184 0.000 2.219 295 K HA 0.108 4.428 4.320 0.000 0.000 0.258 295 K C -0.139 176.483 176.600 0.036 0.000 1.008 295 K CA -0.343 55.906 56.287 -0.063 0.000 0.928 295 K CB 0.424 32.812 32.500 -0.186 0.000 0.983 295 K HN 0.627 nan 8.250 nan 0.000 0.484 296 E N 0.149 120.384 120.200 0.058 0.000 2.384 296 E HA 0.015 4.365 4.350 0.000 0.000 0.266 296 E C 0.502 177.044 176.600 -0.096 0.000 1.012 296 E CA 0.658 57.069 56.400 0.018 0.000 0.901 296 E CB 0.384 30.096 29.700 0.020 0.000 0.967 296 E HN 0.773 nan 8.360 nan 0.000 0.435 297 G N 3.244 111.908 108.800 -0.226 0.000 2.162 297 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 297 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 297 G C -0.500 173.503 174.900 -1.496 0.000 0.976 297 G CA 0.362 45.002 45.100 -0.766 0.000 0.655 297 G HN 0.530 nan 8.290 nan 0.000 0.533 298 Y N -0.439 119.424 120.300 -0.729 0.000 2.446 298 Y HA 0.675 5.226 4.550 0.000 0.000 0.338 298 Y C 1.119 176.812 175.900 -0.345 0.000 1.055 298 Y CA -1.112 56.581 58.100 -0.677 0.000 1.101 298 Y CB 1.171 39.226 38.460 -0.675 0.000 1.221 298 Y HN 0.102 nan 8.280 nan 0.000 0.460 299 I N 5.142 125.674 120.570 -0.064 0.000 2.474 299 I HA 0.175 4.345 4.170 0.000 0.000 0.287 299 I C -2.206 173.827 176.117 -0.141 0.000 1.048 299 I CA -1.915 59.288 61.300 -0.162 0.000 1.383 299 I CB 0.775 38.605 38.000 -0.284 0.000 1.412 299 I HN 0.318 nan 8.210 nan 0.000 0.531 300 P HA 0.067 nan 4.420 nan 0.000 0.268 300 P C -0.052 177.226 177.300 -0.036 0.000 1.205 300 P CA 0.136 63.197 63.100 -0.064 0.000 0.771 300 P CB 0.798 32.542 31.700 0.074 0.000 0.858 301 T N 1.241 115.931 114.554 0.227 0.000 3.010 301 T HA 0.259 4.609 4.350 0.000 0.000 0.252 301 T C 0.692 175.597 174.700 0.341 0.000 0.963 301 T CA 0.079 62.256 62.100 0.128 0.000 0.952 301 T CB 0.079 68.889 68.868 -0.097 0.000 1.182 301 T HN 0.215 nan 8.240 nan 0.000 0.495 302 I N 1.999 122.704 120.570 0.226 0.000 2.396 302 I HA 0.428 4.598 4.170 0.000 0.000 0.292 302 I C -0.067 176.077 176.117 0.045 0.000 0.999 302 I CA -0.376 60.900 61.300 -0.041 0.000 1.310 302 I CB 1.286 38.942 38.000 -0.574 0.000 1.404 302 I HN 0.011 nan 8.210 nan 0.000 0.496 303 Q N 5.831 125.594 119.800 -0.062 0.000 2.304 303 Q HA 0.585 4.925 4.340 0.000 0.000 0.270 303 Q C -1.354 174.597 176.000 -0.081 0.000 1.035 303 Q CA -0.691 55.010 55.803 -0.171 0.000 0.781 303 Q CB 2.526 31.035 28.738 -0.382 0.000 1.261 303 Q HN 0.578 nan 8.270 nan 0.000 0.444 304 I N 4.817 125.364 120.570 -0.039 0.000 2.330 304 I HA 0.165 4.335 4.170 0.000 0.000 0.289 304 I C 1.058 177.232 176.117 0.095 0.000 1.001 304 I CA -0.354 60.967 61.300 0.035 0.000 1.193 304 I CB 1.099 39.117 38.000 0.029 0.000 1.345 304 I HN 0.618 nan 8.210 nan 0.000 0.461 305 K N 7.134 127.581 120.400 0.079 0.000 1.975 305 K HA -0.017 4.304 4.320 0.000 0.000 0.210 305 K C 0.499 177.149 176.600 0.084 0.000 1.041 305 K CA 0.772 57.103 56.287 0.073 0.000 0.942 305 K CB -0.162 32.383 32.500 0.074 0.000 0.729 305 K HN 0.556 nan 8.250 nan 0.000 0.439 306 R N 1.451 121.998 120.500 0.078 0.000 2.396 306 R HA 0.412 4.752 4.340 0.000 0.000 0.292 306 R C -0.935 175.411 176.300 0.077 0.000 1.240 306 R CA -0.317 55.822 56.100 0.065 0.000 1.270 306 R CB 1.186 31.511 30.300 0.042 0.000 1.108 306 R HN 0.044 nan 8.270 nan 0.000 0.573 307 S N 1.000 116.764 115.700 0.107 0.000 2.569 307 S HA 0.363 4.834 4.470 0.000 0.000 0.280 307 S C 0.750 175.384 174.600 0.056 0.000 1.111 307 S CA -0.936 57.334 58.200 0.116 0.000 0.887 307 S CB 1.684 65.040 63.200 0.259 0.000 1.095 307 S HN 0.714 nan 8.310 nan 0.000 0.476 308 R N 0.853 121.368 120.500 0.026 0.000 2.081 308 R HA -0.062 4.279 4.340 0.000 0.000 0.235 308 R C 1.520 177.791 176.300 -0.048 0.000 1.131 308 R CA 1.755 57.853 56.100 -0.004 0.000 0.960 308 R CB -0.300 30.003 30.300 0.006 0.000 0.856 308 R HN 0.712 nan 8.270 nan 0.000 0.436 309 F N -0.107 119.663 119.950 -0.300 0.000 2.274 309 F HA 0.075 4.602 4.527 0.000 0.000 0.288 309 F C 0.345 175.905 175.800 -0.399 0.000 1.069 309 F CA 0.275 57.988 58.000 -0.477 0.000 1.343 309 F CB 0.145 38.641 39.000 -0.840 0.000 1.089 309 F HN -0.207 nan 8.300 nan 0.000 0.517 310 Y N 1.245 121.652 120.300 0.178 0.000 2.316 310 Y HA 0.312 4.863 4.550 0.000 0.000 0.324 310 Y C 0.177 176.086 175.900 0.016 0.000 1.267 310 Y CA -0.934 57.241 58.100 0.125 0.000 1.311 310 Y CB 0.311 38.896 38.460 0.208 0.000 1.267 310 Y HN -0.305 nan 8.280 nan 0.000 0.516 311 K N 0.769 121.278 120.400 0.182 0.000 2.276 311 K HA 0.159 4.479 4.320 0.000 0.000 0.285 311 K C 0.985 177.645 176.600 0.099 0.000 1.062 311 K CA -0.045 56.298 56.287 0.093 0.000 0.918 311 K CB 1.093 33.633 32.500 0.066 0.000 1.055 311 K HN 1.017 nan 8.250 nan 0.000 0.477 312 G N 2.873 111.714 108.800 0.069 0.000 2.498 312 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 312 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 312 G C 1.047 175.942 174.900 -0.008 0.000 1.119 312 G CA 0.624 45.750 45.100 0.044 0.000 0.766 312 G HN 0.511 nan 8.290 nan 0.000 0.552 313 N N 0.196 118.896 118.700 0.000 0.000 2.388 313 N HA 0.071 4.811 4.740 0.000 0.000 0.176 313 N C 0.730 176.209 175.510 -0.050 0.000 1.062 313 N CA 0.250 53.287 53.050 -0.022 0.000 0.895 313 N CB 0.355 38.859 38.487 0.027 0.000 1.018 313 N HN 0.718 nan 8.380 nan 0.000 0.456 314 E N -0.215 119.986 120.200 0.002 0.000 2.249 314 E HA 0.146 4.496 4.350 0.000 0.000 0.280 314 E C -0.997 175.626 176.600 0.037 0.000 1.016 314 E CA -0.659 55.792 56.400 0.086 0.000 0.830 314 E CB 0.578 30.371 29.700 0.155 0.000 1.081 314 E HN 0.026 nan 8.360 nan 0.000 0.395 315 Y N 2.409 122.842 120.300 0.223 0.000 2.402 315 Y HA 0.146 4.696 4.550 0.000 0.000 0.333 315 Y C 0.147 176.198 175.900 0.251 0.000 1.076 315 Y CA -0.385 57.842 58.100 0.212 0.000 1.299 315 Y CB 0.664 39.241 38.460 0.195 0.000 1.197 315 Y HN 0.377 nan 8.280 nan 0.000 0.517 316 L N 4.654 126.096 121.223 0.364 0.000 2.305 316 L HA 0.235 4.576 4.340 0.000 0.000 0.281 316 L C 1.415 178.599 176.870 0.524 0.000 1.085 316 L CA -0.434 54.640 54.840 0.390 0.000 0.813 316 L CB 1.053 43.320 42.059 0.346 0.000 1.157 316 L HN 0.653 nan 8.230 nan 0.000 0.436 317 K N 1.160 121.825 120.400 0.443 0.000 2.305 317 K HA 0.045 4.365 4.320 0.000 0.000 0.199 317 K C 0.339 177.229 176.600 0.483 0.000 1.047 317 K CA 0.370 56.901 56.287 0.407 0.000 0.976 317 K CB 0.473 33.146 32.500 0.289 0.000 0.765 317 K HN 0.630 nan 8.250 nan 0.000 0.474 318 S N -1.407 114.565 115.700 0.454 0.000 2.567 318 S HA 0.118 4.588 4.470 0.000 0.000 0.270 318 S C 0.203 174.685 174.600 -0.197 0.000 1.152 318 S CA -0.251 58.064 58.200 0.191 0.000 0.835 318 S CB 1.380 64.653 63.200 0.122 0.000 1.115 318 S HN 0.139 nan 8.310 nan 0.000 0.459 319 S N 1.484 116.689 115.700 -0.825 0.000 2.603 319 S HA 0.325 4.796 4.470 0.000 0.000 0.220 319 S C 1.587 176.059 174.600 -0.213 0.000 0.967 319 S CA 0.759 58.464 58.200 -0.824 0.000 0.920 319 S CB -0.437 62.107 63.200 -1.093 0.000 0.773 319 S HN 2.344 nan 8.310 nan 0.000 0.529 320 G N 0.823 109.542 108.800 -0.135 0.000 2.168 320 G HA2 -0.010 3.950 3.960 0.000 0.000 0.263 320 G HA3 -0.010 3.950 3.960 0.000 0.000 0.263 320 G C 1.090 175.805 174.900 -0.308 0.000 0.977 320 G CA 0.424 45.475 45.100 -0.082 0.000 0.659 320 G HN 1.861 nan 8.290 nan 0.000 0.533 321 G N -1.417 107.196 108.800 -0.312 0.000 2.175 321 G HA2 -0.072 3.888 3.960 0.000 0.000 0.244 321 G HA3 -0.072 3.888 3.960 0.000 0.000 0.244 321 G C 0.108 174.800 174.900 -0.347 0.000 0.982 321 G CA 1.181 46.112 45.100 -0.282 0.000 0.641 321 G HN 1.315 nan 8.290 nan 0.000 0.527 322 E N -0.391 119.501 120.200 -0.513 0.000 2.243 322 E HA 0.762 5.112 4.350 0.000 0.000 0.260 322 E C 0.271 176.739 176.600 -0.221 0.000 0.985 322 E CA -0.921 55.227 56.400 -0.420 0.000 0.858 322 E CB 0.887 30.175 29.700 -0.686 0.000 1.210 322 E HN 0.242 nan 8.360 nan 0.000 0.411 323 I N 1.976 122.475 120.570 -0.118 0.000 2.342 323 I HA 0.389 4.559 4.170 0.000 0.000 0.291 323 I C -0.183 175.979 176.117 0.075 0.000 1.010 323 I CA -0.708 60.568 61.300 -0.041 0.000 1.308 323 I CB 1.396 39.370 38.000 -0.043 0.000 1.400 323 I HN 0.453 nan 8.210 nan 0.000 0.488 324 A N 5.681 128.553 122.820 0.087 0.000 2.328 324 A HA 0.249 4.569 4.320 0.000 0.000 0.284 324 A C -0.371 177.276 177.584 0.106 0.000 1.160 324 A CA -0.354 51.780 52.037 0.162 0.000 0.818 324 A CB 0.329 19.420 19.000 0.151 0.000 1.087 324 A HN 0.741 nan 8.150 nan 0.000 0.504 325 D N 3.254 123.734 120.400 0.133 0.000 2.461 325 D HA 0.530 5.171 4.640 0.000 0.000 0.240 325 D C -1.149 175.229 176.300 0.130 0.000 1.094 325 D CA -0.088 53.982 54.000 0.116 0.000 0.868 325 D CB 0.565 41.453 40.800 0.147 0.000 1.062 325 D HN 0.479 nan 8.370 nan 0.000 0.530 326 L N 0.711 121.990 121.223 0.092 0.000 2.371 326 L HA 0.710 5.050 4.340 0.000 0.000 0.262 326 L C -1.164 175.755 176.870 0.082 0.000 1.006 326 L CA -1.086 53.823 54.840 0.114 0.000 0.818 326 L CB 1.819 43.903 42.059 0.041 0.000 1.354 326 L HN 0.105 nan 8.230 nan 0.000 0.415 327 W N 2.664 123.993 121.300 0.047 0.000 2.329 327 W HA 0.766 5.427 4.660 0.001 0.000 0.312 327 W C -0.993 175.539 176.519 0.021 0.000 1.054 327 W CA -0.189 57.202 57.345 0.076 0.000 1.245 327 W CB 1.410 30.930 29.460 0.100 0.000 1.255 327 W HN 0.230 nan 8.180 nan 0.000 0.436 328 L N 3.578 124.890 121.223 0.148 0.000 2.365 328 L HA 0.498 4.839 4.340 0.000 0.000 0.273 328 L C 0.692 177.512 176.870 -0.083 0.000 1.000 328 L CA -1.043 53.797 54.840 -0.000 0.000 0.819 328 L CB 1.860 43.884 42.059 -0.057 0.000 1.284 328 L HN 0.415 nan 8.230 nan 0.000 0.418 329 S N 0.150 115.702 115.700 -0.246 0.000 2.584 329 S HA 0.011 4.481 4.470 0.000 0.000 0.270 329 S C 0.920 175.303 174.600 -0.362 0.000 1.346 329 S CA 0.079 58.011 58.200 -0.445 0.000 1.018 329 S CB 0.610 63.245 63.200 -0.941 0.000 0.899 329 S HN 0.810 nan 8.310 nan 0.000 0.542 330 N N 1.549 120.035 118.700 -0.356 0.000 2.289 330 N HA -0.144 4.596 4.740 0.000 0.000 0.184 330 N C 1.182 176.543 175.510 -0.249 0.000 1.016 330 N CA 1.371 54.215 53.050 -0.343 0.000 0.872 330 N CB -0.702 37.590 38.487 -0.325 0.000 0.973 330 N HN 0.380 nan 8.380 nan 0.000 0.433 331 V N 1.207 120.908 119.914 -0.354 0.000 2.295 331 V HA -0.235 3.885 4.120 0.000 0.000 0.246 331 V C 1.916 177.791 176.094 -0.364 0.000 1.049 331 V CA 2.051 64.037 62.300 -0.523 0.000 1.024 331 V CB -0.607 30.668 31.823 -0.912 0.000 0.648 331 V HN 0.376 nan 8.190 nan 0.000 0.447 332 D N -0.162 120.041 120.400 -0.329 0.000 2.117 332 D HA -0.144 4.496 4.640 0.000 0.000 0.198 332 D C 2.074 178.265 176.300 -0.182 0.000 0.982 332 D CA 1.298 55.155 54.000 -0.238 0.000 0.828 332 D CB -0.098 40.568 40.800 -0.225 0.000 0.967 332 D HN 0.352 nan 8.370 nan 0.000 0.464 333 L N 1.610 122.736 121.223 -0.162 0.000 2.046 333 L HA -0.173 4.167 4.340 0.000 0.000 0.208 333 L C 2.009 178.840 176.870 -0.065 0.000 1.077 333 L CA 1.762 56.545 54.840 -0.095 0.000 0.747 333 L CB -0.351 41.684 42.059 -0.040 0.000 0.896 333 L HN -0.100 nan 8.230 nan 0.000 0.432 334 E N -0.875 119.281 120.200 -0.073 0.000 2.110 334 E HA -0.241 4.109 4.350 0.000 0.000 0.193 334 E C 2.077 178.657 176.600 -0.033 0.000 0.988 334 E CA 1.333 57.710 56.400 -0.038 0.000 0.804 334 E CB -0.242 29.427 29.700 -0.051 0.000 0.745 334 E HN 0.320 nan 8.360 nan 0.000 0.458 335 L N 0.454 121.633 121.223 -0.073 0.000 2.093 335 L HA -0.086 4.254 4.340 0.000 0.000 0.208 335 L C 2.204 179.000 176.870 -0.122 0.000 1.085 335 L CA 1.565 56.343 54.840 -0.103 0.000 0.755 335 L CB -0.415 41.540 42.059 -0.174 0.000 0.904 335 L HN 0.222 nan 8.230 nan 0.000 0.435 336 M N -1.091 118.450 119.600 -0.099 0.000 2.117 336 M HA -0.269 4.212 4.480 0.000 0.000 0.262 336 M C 2.144 178.478 176.300 0.058 0.000 1.065 336 M CA 1.762 57.044 55.300 -0.028 0.000 1.114 336 M CB -0.125 32.368 32.600 -0.178 0.000 1.361 336 M HN 0.081 nan 8.290 nan 0.000 0.408 337 K N -0.189 120.208 120.400 -0.004 0.000 2.209 337 K HA -0.215 4.105 4.320 0.000 0.000 0.204 337 K C 1.849 178.429 176.600 -0.034 0.000 1.048 337 K CA 1.652 57.937 56.287 -0.004 0.000 0.940 337 K CB -0.098 32.402 32.500 -0.001 0.000 0.729 337 K HN 0.535 nan 8.250 nan 0.000 0.451 338 E N -0.316 119.866 120.200 -0.029 0.000 2.230 338 E HA -0.094 4.257 4.350 0.000 0.000 0.192 338 E C 1.389 177.746 176.600 -0.406 0.000 0.987 338 E CA 0.626 56.957 56.400 -0.115 0.000 0.841 338 E CB 0.272 29.992 29.700 0.033 0.000 0.783 338 E HN 0.431 nan 8.360 nan 0.000 0.481 339 H N -1.844 116.955 119.070 -0.453 0.000 2.595 339 H HA 0.099 4.655 4.556 0.000 0.000 0.265 339 H C -0.327 174.589 175.328 -0.688 0.000 0.953 339 H CA 0.136 55.762 56.048 -0.704 0.000 1.197 339 H CB 0.707 30.198 29.762 -0.453 0.000 1.438 339 H HN 0.064 nan 8.280 nan 0.000 0.531 340 Y N 0.776 120.974 120.300 -0.169 0.000 2.499 340 Y HA 0.173 4.723 4.550 0.000 0.000 0.347 340 Y C -0.369 175.481 175.900 -0.083 0.000 0.987 340 Y CA -1.351 56.700 58.100 -0.082 0.000 1.044 340 Y CB 1.337 39.752 38.460 -0.074 0.000 1.245 340 Y HN -0.056 nan 8.280 nan 0.000 0.461 341 D N 3.177 123.658 120.400 0.134 0.000 2.343 341 D HA 0.289 4.929 4.640 0.000 0.000 0.255 341 D C -0.529 175.793 176.300 0.036 0.000 1.187 341 D CA 0.173 54.172 54.000 -0.001 0.000 0.875 341 D CB 0.735 41.537 40.800 0.003 0.000 1.136 341 D HN 0.351 nan 8.370 nan 0.000 0.469 342 L N 2.421 123.578 121.223 -0.109 0.000 2.343 342 L HA 0.441 4.782 4.340 0.000 0.000 0.275 342 L C -0.521 176.189 176.870 -0.267 0.000 1.056 342 L CA -0.842 53.977 54.840 -0.036 0.000 0.804 342 L CB 0.580 42.625 42.059 -0.023 0.000 1.203 342 L HN 0.286 nan 8.230 nan 0.000 0.440 343 Y N -0.228 120.096 120.300 0.039 0.000 2.512 343 Y HA 0.243 4.794 4.550 0.000 0.000 0.348 343 Y C 0.199 176.086 175.900 -0.022 0.000 0.990 343 Y CA -1.289 56.815 58.100 0.007 0.000 1.033 343 Y CB 1.510 39.969 38.460 -0.002 0.000 1.259 343 Y HN 0.631 nan 8.280 nan 0.000 0.461 344 N N -0.641 118.135 118.700 0.126 0.000 2.705 344 N HA -0.165 4.575 4.740 0.000 0.000 0.255 344 N C -1.364 174.132 175.510 -0.023 0.000 1.008 344 N CA -0.006 53.071 53.050 0.044 0.000 0.742 344 N CB -0.979 37.529 38.487 0.036 0.000 0.906 344 N HN 0.183 nan 8.380 nan 0.000 0.541 345 V N 0.526 120.404 119.914 -0.060 0.000 2.470 345 V HA 0.081 4.201 4.120 0.000 0.000 0.276 345 V C 0.774 176.721 176.094 -0.244 0.000 1.040 345 V CA 0.377 62.557 62.300 -0.201 0.000 1.008 345 V CB 1.240 32.901 31.823 -0.269 0.000 0.990 345 V HN 0.259 nan 8.190 nan 0.000 0.477 346 E N 3.590 123.608 120.200 -0.302 0.000 2.165 346 E HA 0.398 4.748 4.350 0.000 0.000 0.266 346 E C -1.571 174.828 176.600 -0.335 0.000 0.889 346 E CA -0.634 55.635 56.400 -0.219 0.000 0.756 346 E CB 1.235 30.842 29.700 -0.155 0.000 1.131 346 E HN 0.653 nan 8.360 nan 0.000 0.411 347 Y N 4.174 124.424 120.300 -0.082 0.000 2.518 347 Y HA 0.161 4.711 4.550 0.000 0.000 0.344 347 Y C 0.713 176.539 175.900 -0.124 0.000 0.982 347 Y CA -0.373 57.676 58.100 -0.083 0.000 1.234 347 Y CB 0.373 38.835 38.460 0.004 0.000 1.114 347 Y HN 0.591 nan 8.280 nan 0.000 0.515 348 I N 1.115 121.587 120.570 -0.163 0.000 2.188 348 I HA -0.104 4.066 4.170 0.000 0.000 0.237 348 I C 0.966 177.023 176.117 -0.101 0.000 1.073 348 I CA 1.073 62.242 61.300 -0.218 0.000 1.359 348 I CB -0.129 37.541 38.000 -0.549 0.000 1.083 348 I HN 0.592 nan 8.210 nan 0.000 0.412 349 S N -1.883 113.727 115.700 -0.151 0.000 2.694 349 S HA 0.830 5.301 4.470 0.000 0.000 0.273 349 S C -0.488 173.869 174.600 -0.405 0.000 1.180 349 S CA -0.215 57.865 58.200 -0.199 0.000 0.864 349 S CB 1.192 64.324 63.200 -0.112 0.000 1.198 349 S HN 0.545 nan 8.310 nan 0.000 0.499 350 G N -0.612 107.680 108.800 -0.846 0.000 2.349 350 G HA2 0.524 4.484 3.960 0.000 0.000 0.294 350 G HA3 0.524 4.484 3.960 0.000 0.000 0.294 350 G C -2.478 171.901 174.900 -0.868 0.000 1.380 350 G CA -0.798 43.798 45.100 -0.840 0.000 0.811 350 G HN 0.981 nan 8.290 nan 0.000 0.519 351 L N 0.353 121.490 121.223 -0.143 0.000 2.385 351 L HA 0.613 4.953 4.340 0.000 0.000 0.273 351 L C -0.062 176.914 176.870 0.177 0.000 0.990 351 L CA -0.963 53.860 54.840 -0.028 0.000 0.821 351 L CB 2.448 44.462 42.059 -0.074 0.000 1.279 351 L HN 0.768 nan 8.230 nan 0.000 0.412 352 K N 1.492 121.935 120.400 0.072 0.000 2.208 352 K HA 0.812 5.133 4.320 0.000 0.000 0.247 352 K C -1.492 174.990 176.600 -0.198 0.000 0.953 352 K CA -0.638 55.716 56.287 0.113 0.000 0.837 352 K CB 2.069 34.765 32.500 0.326 0.000 1.131 352 K HN 0.199 nan 8.250 nan 0.000 0.431 353 F N 0.640 120.792 119.950 0.337 0.000 2.551 353 F HA 0.390 4.917 4.527 0.000 0.000 0.316 353 F C 0.009 175.797 175.800 -0.020 0.000 1.089 353 F CA -1.120 57.004 58.000 0.207 0.000 0.915 353 F CB 2.052 41.087 39.000 0.059 0.000 1.186 353 F HN 0.303 nan 8.300 nan 0.000 0.456 354 K N 1.667 121.934 120.400 -0.222 0.000 2.436 354 K HA 0.587 4.908 4.320 0.000 0.000 0.275 354 K C -0.440 175.903 176.600 -0.429 0.000 0.999 354 K CA -0.179 55.719 56.287 -0.648 0.000 0.980 354 K CB 0.676 32.487 32.500 -1.148 0.000 0.919 354 K HN 0.710 nan 8.250 nan 0.000 0.484 355 A N 1.847 124.571 122.820 -0.160 0.000 2.414 355 A HA 0.607 4.927 4.320 0.000 0.000 0.306 355 A C -0.623 177.100 177.584 0.232 0.000 1.054 355 A CA -0.532 51.550 52.037 0.076 0.000 0.724 355 A CB 2.142 21.164 19.000 0.037 0.000 1.267 355 A HN 0.613 nan 8.150 nan 0.000 0.418 356 T N -1.058 113.640 114.554 0.241 0.000 2.812 356 T HA 0.611 4.961 4.350 0.000 0.000 0.294 356 T C 0.736 175.471 174.700 0.059 0.000 1.159 356 T CA 0.548 62.716 62.100 0.113 0.000 1.008 356 T CB 1.512 70.376 68.868 -0.007 0.000 1.289 356 T HN 1.378 nan 8.240 nan 0.000 0.514 357 T N -1.843 112.712 114.554 0.002 0.000 3.003 357 T HA 0.300 4.651 4.350 0.000 0.000 0.261 357 T C 1.806 176.478 174.700 -0.047 0.000 1.003 357 T CA 0.841 62.928 62.100 -0.022 0.000 0.917 357 T CB -0.075 68.759 68.868 -0.057 0.000 1.084 357 T HN 0.638 nan 8.240 nan 0.000 0.522 358 G N 1.574 110.334 108.800 -0.067 0.000 2.623 358 G HA2 0.142 4.102 3.960 0.000 0.000 0.214 358 G HA3 0.142 4.102 3.960 0.000 0.000 0.214 358 G C 1.326 176.189 174.900 -0.061 0.000 1.138 358 G CA 0.106 45.154 45.100 -0.085 0.000 0.794 358 G HN 0.499 nan 8.290 nan 0.000 0.535 359 L N -0.968 120.207 121.223 -0.081 0.000 2.187 359 L HA 0.005 4.345 4.340 0.000 0.000 0.213 359 L C 1.952 178.731 176.870 -0.152 0.000 1.100 359 L CA 1.005 55.723 54.840 -0.203 0.000 0.765 359 L CB -0.203 41.648 42.059 -0.346 0.000 0.904 359 L HN 0.236 nan 8.230 nan 0.000 0.437 360 F N -1.780 118.320 119.950 0.249 0.000 2.706 360 F HA 0.116 4.644 4.527 0.000 0.000 0.313 360 F C 2.091 178.136 175.800 0.409 0.000 1.096 360 F CA -0.259 57.980 58.000 0.398 0.000 1.219 360 F CB 0.136 39.308 39.000 0.287 0.000 1.051 360 F HN -0.212 nan 8.300 nan 0.000 0.568 361 K N 0.719 121.322 120.400 0.338 0.000 2.009 361 K HA -0.185 4.135 4.320 0.000 0.000 0.210 361 K C 1.323 178.161 176.600 0.397 0.000 1.049 361 K CA 1.929 58.384 56.287 0.280 0.000 0.929 361 K CB -0.316 32.153 32.500 -0.052 0.000 0.714 361 K HN 0.193 nan 8.250 nan 0.000 0.440 362 D N 0.336 120.908 120.400 0.286 0.000 2.133 362 D HA -0.190 4.450 4.640 0.000 0.000 0.195 362 D C 1.764 178.266 176.300 0.336 0.000 0.997 362 D CA 1.093 55.237 54.000 0.241 0.000 0.840 362 D CB -0.316 40.576 40.800 0.153 0.000 0.947 362 D HN 0.120 nan 8.370 nan 0.000 0.452 363 F N 1.256 121.428 119.950 0.369 0.000 2.146 363 F HA -0.085 4.442 4.527 0.000 0.000 0.298 363 F C 2.245 178.353 175.800 0.513 0.000 1.096 363 F CA 0.965 59.263 58.000 0.496 0.000 1.275 363 F CB -0.218 39.215 39.000 0.720 0.000 1.008 363 F HN -0.162 nan 8.300 nan 0.000 0.480 364 I N 0.169 121.046 120.570 0.511 0.000 2.202 364 I HA -0.273 3.897 4.170 0.000 0.000 0.242 364 I C 2.053 178.272 176.117 0.170 0.000 1.091 364 I CA 1.381 62.872 61.300 0.318 0.000 1.368 364 I CB -0.585 37.666 38.000 0.417 0.000 1.058 364 I HN 0.063 nan 8.210 nan 0.000 0.410 365 D N 0.992 121.527 120.400 0.224 0.000 2.104 365 D HA -0.246 4.395 4.640 0.000 0.000 0.194 365 D C 2.042 178.373 176.300 0.052 0.000 0.994 365 D CA 1.323 55.403 54.000 0.134 0.000 0.830 365 D CB -0.280 40.618 40.800 0.163 0.000 0.959 365 D HN 0.256 nan 8.370 nan 0.000 0.452 366 K N -0.338 120.050 120.400 -0.021 0.000 2.020 366 K HA -0.194 4.127 4.320 0.000 0.000 0.212 366 K C 2.125 178.555 176.600 -0.283 0.000 1.050 366 K CA 1.566 57.723 56.287 -0.217 0.000 0.929 366 K CB -0.297 31.986 32.500 -0.361 0.000 0.714 366 K HN 0.202 nan 8.250 nan 0.000 0.443 367 W N 0.354 121.574 121.300 -0.133 0.000 2.576 367 W HA 0.036 4.697 4.660 0.000 0.000 0.270 367 W C 2.236 178.716 176.519 -0.066 0.000 1.255 367 W CA 0.680 57.943 57.345 -0.138 0.000 1.314 367 W CB -0.091 29.190 29.460 -0.299 0.000 1.101 367 W HN 0.092 nan 8.180 nan 0.000 0.595 368 T N -0.213 114.421 114.554 0.133 0.000 2.777 368 T HA -0.283 4.067 4.350 0.000 0.000 0.266 368 T C 1.349 176.088 174.700 0.066 0.000 1.040 368 T CA 1.507 63.650 62.100 0.072 0.000 1.141 368 T CB -0.689 68.189 68.868 0.015 0.000 0.868 368 T HN 0.143 nan 8.240 nan 0.000 0.444 369 Y N 1.899 122.172 120.300 -0.045 0.000 2.049 369 Y HA -0.180 4.370 4.550 0.000 0.000 0.277 369 Y C 2.089 177.952 175.900 -0.061 0.000 1.143 369 Y CA 1.098 59.161 58.100 -0.063 0.000 1.115 369 Y CB -0.676 37.729 38.460 -0.092 0.000 0.975 369 Y HN 0.127 nan 8.280 nan 0.000 0.487 370 I N 0.540 121.088 120.570 -0.038 0.000 2.185 370 I HA -0.404 3.767 4.170 0.000 0.000 0.246 370 I C 2.666 178.727 176.117 -0.094 0.000 1.088 370 I CA 1.961 63.197 61.300 -0.106 0.000 1.347 370 I CB -0.523 37.441 38.000 -0.059 0.000 1.041 370 I HN 0.270 nan 8.210 nan 0.000 0.415 371 K N 0.687 121.075 120.400 -0.019 0.000 1.991 371 K HA -0.229 4.091 4.320 0.000 0.000 0.212 371 K C 2.223 178.772 176.600 -0.086 0.000 1.049 371 K CA 2.441 58.715 56.287 -0.022 0.000 0.932 371 K CB -0.236 32.275 32.500 0.018 0.000 0.717 371 K HN 0.475 nan 8.250 nan 0.000 0.441 372 T N -1.885 112.598 114.554 -0.118 0.000 2.777 372 T HA -0.080 4.270 4.350 0.000 0.000 0.266 372 T C 2.055 176.641 174.700 -0.191 0.000 1.040 372 T CA 1.742 63.761 62.100 -0.135 0.000 1.141 372 T CB -0.780 68.018 68.868 -0.117 0.000 0.868 372 T HN 0.132 nan 8.240 nan 0.000 0.444 373 T N 1.654 116.015 114.554 -0.322 0.000 2.849 373 T HA 0.029 4.380 4.350 0.000 0.000 0.270 373 T C 1.146 175.722 174.700 -0.207 0.000 1.066 373 T CA 1.073 62.959 62.100 -0.356 0.000 1.130 373 T CB -0.290 68.197 68.868 -0.635 0.000 0.864 373 T HN 0.441 nan 8.240 nan 0.000 0.481 374 S N -0.587 115.015 115.700 -0.163 0.000 2.767 374 S HA 0.622 5.092 4.470 0.000 0.000 0.300 374 S C -0.840 173.702 174.600 -0.096 0.000 1.123 374 S CA -0.733 57.398 58.200 -0.114 0.000 0.992 374 S CB 1.591 64.736 63.200 -0.092 0.000 1.138 374 S HN 0.262 nan 8.310 nan 0.000 0.550 375 E N -0.966 119.180 120.200 -0.089 0.000 2.412 375 E HA 0.597 4.947 4.350 0.000 0.000 0.279 375 E C 0.080 176.615 176.600 -0.109 0.000 0.984 375 E CA 0.420 56.766 56.400 -0.090 0.000 0.788 375 E CB 1.030 30.687 29.700 -0.071 0.000 1.277 375 E HN 0.891 nan 8.360 nan 0.000 0.455 376 G N 1.866 110.590 108.800 -0.128 0.000 2.527 376 G HA2 -0.230 3.731 3.960 0.000 0.000 0.268 376 G HA3 -0.230 3.731 3.960 0.000 0.000 0.268 376 G C 1.088 175.795 174.900 -0.322 0.000 1.175 376 G CA 1.161 46.163 45.100 -0.163 0.000 0.962 376 G HN 1.252 nan 8.290 nan 0.000 0.560 377 A N -0.555 122.045 122.820 -0.368 0.000 1.883 377 A HA 0.025 4.346 4.320 0.000 0.000 0.217 377 A C 2.538 179.798 177.584 -0.539 0.000 1.186 377 A CA 3.154 54.740 52.037 -0.751 0.000 0.624 377 A CB -0.516 18.334 19.000 -0.251 0.000 0.822 377 A HN 1.057 nan 8.150 nan 0.000 0.444 378 I N -0.271 120.160 120.570 -0.231 0.000 2.361 378 I HA -0.209 3.961 4.170 0.000 0.000 0.251 378 I C 2.326 178.387 176.117 -0.092 0.000 1.133 378 I CA 1.780 63.020 61.300 -0.100 0.000 1.413 378 I CB -1.251 36.729 38.000 -0.034 0.000 1.073 378 I HN 0.429 nan 8.210 nan 0.000 0.424 379 K N 0.790 121.101 120.400 -0.148 0.000 2.057 379 K HA -0.188 4.132 4.320 0.000 0.000 0.206 379 K C 2.183 178.703 176.600 -0.133 0.000 1.050 379 K CA 1.205 57.424 56.287 -0.113 0.000 0.935 379 K CB 0.153 32.579 32.500 -0.124 0.000 0.715 379 K HN 0.242 nan 8.250 nan 0.000 0.439 380 Q N 0.728 120.361 119.800 -0.278 0.000 2.084 380 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 380 Q C 2.220 178.150 176.000 -0.117 0.000 0.978 380 Q CA 1.187 56.827 55.803 -0.271 0.000 0.844 380 Q CB -0.324 28.057 28.738 -0.594 0.000 0.898 380 Q HN 0.377 nan 8.270 nan 0.000 0.426 381 L N 0.014 121.154 121.223 -0.138 0.000 2.141 381 L HA -0.104 4.236 4.340 0.000 0.000 0.209 381 L C 2.375 179.207 176.870 -0.062 0.000 1.094 381 L CA 0.896 55.718 54.840 -0.030 0.000 0.763 381 L CB -0.629 41.437 42.059 0.011 0.000 0.908 381 L HN 0.113 nan 8.230 nan 0.000 0.437 382 A N 0.369 123.216 122.820 0.045 0.000 1.902 382 A HA -0.215 4.105 4.320 0.000 0.000 0.217 382 A C 2.337 179.931 177.584 0.015 0.000 1.181 382 A CA 1.639 53.764 52.037 0.147 0.000 0.623 382 A CB -0.302 18.858 19.000 0.267 0.000 0.818 382 A HN 0.305 nan 8.150 nan 0.000 0.443 383 K N -0.419 119.993 120.400 0.020 0.000 2.026 383 K HA -0.028 4.292 4.320 0.000 0.000 0.208 383 K C 1.927 178.553 176.600 0.045 0.000 1.048 383 K CA 1.279 57.589 56.287 0.039 0.000 0.929 383 K CB -0.385 32.143 32.500 0.047 0.000 0.713 383 K HN 0.426 nan 8.250 nan 0.000 0.439 384 L N 0.611 121.862 121.223 0.047 0.000 2.013 384 L HA -0.244 4.097 4.340 0.000 0.000 0.212 384 L C 2.526 179.377 176.870 -0.032 0.000 1.073 384 L CA 1.153 56.022 54.840 0.049 0.000 0.753 384 L CB -0.266 41.838 42.059 0.075 0.000 0.890 384 L HN 0.344 nan 8.230 nan 0.000 0.432 385 M N -0.805 118.678 119.600 -0.195 0.000 2.117 385 M HA -0.217 4.263 4.480 0.000 0.000 0.262 385 M C 2.294 178.596 176.300 0.003 0.000 1.065 385 M CA 1.759 56.880 55.300 -0.297 0.000 1.114 385 M CB -0.944 30.973 32.600 -1.139 0.000 1.361 385 M HN 0.270 nan 8.290 nan 0.000 0.408 386 L N -0.134 121.090 121.223 0.002 0.000 2.109 386 L HA -0.172 4.168 4.340 0.000 0.000 0.207 386 L C 1.731 178.708 176.870 0.179 0.000 1.086 386 L CA 0.789 55.724 54.840 0.159 0.000 0.760 386 L CB -0.594 41.529 42.059 0.107 0.000 0.910 386 L HN 0.314 nan 8.230 nan 0.000 0.437 387 N N -1.337 117.441 118.700 0.130 0.000 2.353 387 N HA -0.008 4.732 4.740 0.000 0.000 0.185 387 N C 1.578 177.180 175.510 0.154 0.000 1.098 387 N CA 0.438 53.577 53.050 0.149 0.000 0.872 387 N CB 0.603 39.169 38.487 0.132 0.000 0.970 387 N HN 0.081 nan 8.380 nan 0.000 0.467 388 S N 0.346 116.119 115.700 0.121 0.000 2.502 388 S HA 0.137 4.608 4.470 0.000 0.000 0.215 388 S C 1.642 176.284 174.600 0.071 0.000 1.009 388 S CA -0.344 57.906 58.200 0.084 0.000 0.908 388 S CB 0.465 63.690 63.200 0.042 0.000 0.801 388 S HN 0.145 nan 8.310 nan 0.000 0.505 389 L N 1.367 122.651 121.223 0.103 0.000 2.027 389 L HA -0.008 4.332 4.340 0.000 0.000 0.206 389 L C 2.010 178.934 176.870 0.090 0.000 1.074 389 L CA 1.838 56.711 54.840 0.054 0.000 0.745 389 L CB -0.995 41.071 42.059 0.012 0.000 0.898 389 L HN 0.390 nan 8.230 nan 0.000 0.433 390 Y N 0.692 121.003 120.300 0.019 0.000 2.102 390 Y HA -0.224 4.327 4.550 0.001 0.000 0.280 390 Y C 2.253 178.173 175.900 0.033 0.000 1.178 390 Y CA 1.954 60.051 58.100 -0.005 0.000 1.146 390 Y CB -1.142 37.245 38.460 -0.121 0.000 0.968 390 Y HN 0.215 nan 8.280 nan 0.000 0.504 391 G N 0.850 109.433 108.800 -0.362 0.000 2.507 391 G HA2 -0.297 3.663 3.960 0.000 0.000 0.221 391 G HA3 -0.297 3.663 3.960 0.000 0.000 0.221 391 G C 1.734 176.418 174.900 -0.361 0.000 1.119 391 G CA 1.099 45.943 45.100 -0.427 0.000 0.751 391 G HN 0.334 nan 8.290 nan 0.000 0.574 392 K N -0.233 120.004 120.400 -0.270 0.000 2.283 392 K HA 0.034 4.354 4.320 0.000 0.000 0.202 392 K C 1.846 178.180 176.600 -0.443 0.000 1.048 392 K CA 0.487 56.580 56.287 -0.323 0.000 0.948 392 K CB -0.245 32.053 32.500 -0.336 0.000 0.742 392 K HN 0.490 nan 8.250 nan 0.000 0.458 393 F N 0.025 119.791 119.950 -0.306 0.000 2.743 393 F HA 0.107 4.634 4.527 0.001 0.000 0.297 393 F C 1.245 176.876 175.800 -0.281 0.000 1.131 393 F CA 0.022 57.873 58.000 -0.249 0.000 1.426 393 F CB 0.326 39.209 39.000 -0.195 0.000 1.116 393 F HN -0.168 nan 8.300 nan 0.000 0.583 394 A N 0.216 122.865 122.820 -0.284 0.000 3.113 394 A HA 0.514 4.834 4.320 0.000 0.000 0.307 394 A C 0.055 177.433 177.584 -0.344 0.000 1.025 394 A CA -0.227 51.615 52.037 -0.324 0.000 1.012 394 A CB -0.601 18.177 19.000 -0.370 0.000 1.085 394 A HN 0.064 nan 8.150 nan 0.000 0.519 395 S N 0.142 115.677 115.700 -0.276 0.000 2.542 395 S HA 0.617 5.088 4.470 0.000 0.000 0.293 395 S C -0.362 174.111 174.600 -0.211 0.000 1.089 395 S CA -0.743 57.319 58.200 -0.231 0.000 0.961 395 S CB 1.180 64.272 63.200 -0.180 0.000 1.062 395 S HN 0.610 nan 8.310 nan 0.000 0.483 396 N N 1.074 119.661 118.700 -0.189 0.000 2.424 396 N HA 0.441 5.182 4.740 0.000 0.000 0.257 396 N C -2.002 173.434 175.510 -0.124 0.000 1.250 396 N CA -1.552 51.401 53.050 -0.161 0.000 0.946 396 N CB -0.256 38.145 38.487 -0.143 0.000 1.175 396 N HN 0.383 nan 8.380 nan 0.000 0.477 397 P HA 0.063 nan 4.420 nan 0.000 0.249 397 P C -0.628 176.628 177.300 -0.074 0.000 1.229 397 P CA 0.308 63.355 63.100 -0.088 0.000 0.788 397 P CB 0.107 31.758 31.700 -0.082 0.000 1.072 398 D N 0.809 121.166 120.400 -0.072 0.000 2.358 398 D HA 0.056 4.696 4.640 0.000 0.000 0.258 398 D C 0.248 176.512 176.300 -0.060 0.000 1.223 398 D CA 0.099 54.064 54.000 -0.058 0.000 0.886 398 D CB 0.792 41.561 40.800 -0.050 0.000 1.120 398 D HN -0.158 nan 8.370 nan 0.000 0.482 399 V N 3.756 123.637 119.914 -0.055 0.000 2.915 399 V HA 0.060 4.181 4.120 0.000 0.000 0.364 399 V C 0.594 176.661 176.094 -0.045 0.000 1.354 399 V CA -0.367 61.895 62.300 -0.063 0.000 1.213 399 V CB 0.381 32.160 31.823 -0.073 0.000 1.268 399 V HN 0.475 nan 8.190 nan 0.000 0.557 400 T N 2.086 116.619 114.554 -0.034 0.000 2.916 400 T HA 0.455 4.805 4.350 0.000 0.000 0.303 400 T C 0.716 175.401 174.700 -0.024 0.000 1.025 400 T CA 0.657 62.743 62.100 -0.023 0.000 1.142 400 T CB 1.244 70.099 68.868 -0.022 0.000 0.947 400 T HN 0.570 nan 8.240 nan 0.000 0.544 401 G N 1.922 110.712 108.800 -0.017 0.000 2.537 401 G HA2 0.608 4.568 3.960 0.000 0.000 0.323 401 G HA3 0.608 4.568 3.960 0.000 0.000 0.323 401 G C -0.954 173.914 174.900 -0.052 0.000 1.207 401 G CA -0.906 44.179 45.100 -0.025 0.000 0.976 401 G HN 0.570 nan 8.290 nan 0.000 0.487 402 K N -0.306 120.047 120.400 -0.078 0.000 2.156 402 K HA 0.501 4.821 4.320 0.000 0.000 0.271 402 K C -0.809 175.700 176.600 -0.151 0.000 0.995 402 K CA -0.469 55.769 56.287 -0.082 0.000 0.890 402 K CB 2.175 34.627 32.500 -0.081 0.000 1.073 402 K HN 0.152 nan 8.250 nan 0.000 0.454 403 V N 6.000 125.767 119.914 -0.245 0.000 2.347 403 V HA 0.251 4.372 4.120 0.000 0.000 0.280 403 V C -2.002 173.876 176.094 -0.359 0.000 1.021 403 V CA -2.005 59.912 62.300 -0.639 0.000 0.847 403 V CB 1.071 32.324 31.823 -0.950 0.000 0.990 403 V HN 0.732 nan 8.190 nan 0.000 0.444 404 P HA 0.328 nan 4.420 nan 0.000 0.274 404 P C -1.484 175.716 177.300 -0.166 0.000 1.231 404 P CA -0.056 62.858 63.100 -0.310 0.000 0.790 404 P CB 0.779 32.408 31.700 -0.118 0.000 0.951 405 Y N -0.127 119.979 120.300 -0.323 0.000 2.571 405 Y HA 0.583 5.133 4.550 0.000 0.000 0.341 405 Y C -1.624 174.180 175.900 -0.160 0.000 1.076 405 Y CA -1.847 56.152 58.100 -0.169 0.000 1.029 405 Y CB 0.676 39.043 38.460 -0.154 0.000 1.308 405 Y HN 0.133 nan 8.280 nan 0.000 0.461 406 L N 4.048 125.253 121.223 -0.029 0.000 2.315 406 L HA 0.398 4.738 4.340 0.000 0.000 0.283 406 L C 0.152 176.987 176.870 -0.058 0.000 1.089 406 L CA -0.103 54.672 54.840 -0.109 0.000 0.833 406 L CB 0.216 42.272 42.059 -0.006 0.000 1.170 406 L HN 0.790 nan 8.230 nan 0.000 0.442 407 K N 2.509 122.766 120.400 -0.238 0.000 2.230 407 K HA 0.026 4.347 4.320 0.000 0.000 0.253 407 K C 0.911 177.520 176.600 0.016 0.000 1.008 407 K CA -0.072 56.151 56.287 -0.106 0.000 0.910 407 K CB 0.805 33.178 32.500 -0.211 0.000 0.994 407 K HN 0.656 nan 8.250 nan 0.000 0.495 408 E N 0.509 120.749 120.200 0.067 0.000 2.130 408 E HA -0.266 4.085 4.350 0.000 0.000 0.196 408 E C 0.915 177.520 176.600 0.008 0.000 0.998 408 E CA 2.129 58.553 56.400 0.041 0.000 0.806 408 E CB -0.318 29.408 29.700 0.042 0.000 0.738 408 E HN 0.682 nan 8.360 nan 0.000 0.459 409 N N -1.422 117.273 118.700 -0.008 0.000 2.235 409 N HA 0.131 4.871 4.740 0.000 0.000 0.209 409 N C 0.955 176.444 175.510 -0.034 0.000 1.122 409 N CA 0.343 53.382 53.050 -0.018 0.000 0.845 409 N CB 0.860 39.337 38.487 -0.017 0.000 1.004 409 N HN 0.183 nan 8.380 nan 0.000 0.499 410 G N -0.910 107.863 108.800 -0.046 0.000 2.195 410 G HA2 -0.279 3.682 3.960 0.000 0.000 0.246 410 G HA3 -0.279 3.682 3.960 0.000 0.000 0.246 410 G C 0.322 175.167 174.900 -0.093 0.000 0.984 410 G CA 0.025 45.090 45.100 -0.058 0.000 0.633 410 G HN 0.730 nan 8.290 nan 0.000 0.525 411 A N -0.336 122.416 122.820 -0.114 0.000 2.257 411 A HA 0.840 5.160 4.320 0.000 0.000 0.290 411 A C 0.410 177.849 177.584 -0.241 0.000 1.201 411 A CA -0.254 51.691 52.037 -0.154 0.000 0.863 411 A CB 0.509 19.433 19.000 -0.126 0.000 1.256 411 A HN 0.783 nan 8.150 nan 0.000 0.506 412 L N 0.070 121.124 121.223 -0.283 0.000 2.309 412 L HA 0.590 4.930 4.340 0.000 0.000 0.282 412 L C 0.643 177.119 176.870 -0.655 0.000 1.036 412 L CA -0.404 54.146 54.840 -0.483 0.000 0.806 412 L CB 1.614 43.430 42.059 -0.404 0.000 1.220 412 L HN 0.837 nan 8.230 nan 0.000 0.429 413 G N 1.852 109.980 108.800 -1.119 0.000 2.511 413 G HA2 0.730 4.690 3.960 0.000 0.000 0.318 413 G HA3 0.730 4.690 3.960 0.000 0.000 0.318 413 G C -1.568 172.680 174.900 -1.086 0.000 1.210 413 G CA -0.354 44.125 45.100 -1.036 0.000 0.969 413 G HN 0.317 nan 8.290 nan 0.000 0.484 414 F N -0.168 119.756 119.950 -0.042 0.000 2.539 414 F HA 0.570 5.097 4.527 0.000 0.000 0.318 414 F C 0.459 176.311 175.800 0.086 0.000 1.135 414 F CA -0.825 57.187 58.000 0.019 0.000 0.915 414 F CB 2.480 41.454 39.000 -0.044 0.000 1.176 414 F HN 0.109 nan 8.300 nan 0.000 0.440 415 R N 2.577 123.186 120.500 0.182 0.000 2.637 415 R HA 0.529 4.870 4.340 0.000 0.000 0.291 415 R C -0.791 175.501 176.300 -0.015 0.000 0.963 415 R CA -1.152 54.981 56.100 0.055 0.000 0.901 415 R CB 2.351 32.622 30.300 -0.048 0.000 1.160 415 R HN 0.628 nan 8.270 nan 0.000 0.457 416 L N 2.163 123.377 121.223 -0.015 0.000 2.525 416 L HA 0.029 4.369 4.340 0.000 0.000 0.278 416 L C 0.984 177.813 176.870 -0.067 0.000 1.218 416 L CA 0.445 55.263 54.840 -0.037 0.000 0.878 416 L CB 0.546 42.592 42.059 -0.022 0.000 1.127 416 L HN 0.826 nan 8.230 nan 0.000 0.492 417 G N 3.587 112.342 108.800 -0.074 0.000 2.574 417 G HA2 0.181 4.141 3.960 0.000 0.000 0.248 417 G HA3 0.181 4.141 3.960 0.000 0.000 0.248 417 G C -0.386 174.499 174.900 -0.024 0.000 1.422 417 G CA -0.579 44.479 45.100 -0.069 0.000 1.051 417 G HN 0.577 nan 8.290 nan 0.000 0.560 418 E N 0.567 120.770 120.200 0.005 0.000 2.442 418 E HA 0.039 4.389 4.350 0.000 0.000 0.262 418 E C 0.119 176.721 176.600 0.003 0.000 1.004 418 E CA 0.049 56.456 56.400 0.010 0.000 0.928 418 E CB 1.094 30.812 29.700 0.030 0.000 0.937 418 E HN 0.489 nan 8.360 nan 0.000 0.446 419 E N 2.614 122.811 120.200 -0.004 0.000 2.417 419 E HA -0.056 4.294 4.350 0.000 0.000 0.261 419 E C -0.573 176.023 176.600 -0.006 0.000 1.000 419 E CA 0.285 56.679 56.400 -0.009 0.000 0.919 419 E CB 0.303 29.997 29.700 -0.011 0.000 0.955 419 E HN 0.384 nan 8.360 nan 0.000 0.455 420 E N 2.190 122.383 120.200 -0.011 0.000 2.343 420 E HA 0.432 4.782 4.350 0.000 0.000 0.278 420 E C -1.162 175.424 176.600 -0.024 0.000 0.910 420 E CA -1.038 55.354 56.400 -0.013 0.000 0.757 420 E CB 1.668 31.366 29.700 -0.004 0.000 1.218 420 E HN 0.287 nan 8.360 nan 0.000 0.435 421 T N 1.980 116.519 114.554 -0.024 0.000 2.807 421 T HA 0.325 4.675 4.350 0.000 0.000 0.279 421 T C -0.699 173.982 174.700 -0.032 0.000 0.993 421 T CA -0.715 61.366 62.100 -0.033 0.000 0.970 421 T CB 1.343 70.192 68.868 -0.032 0.000 0.950 421 T HN 0.326 nan 8.240 nan 0.000 0.441 422 K N 2.503 122.878 120.400 -0.042 0.000 2.159 422 K HA 0.281 4.602 4.320 0.000 0.000 0.266 422 K C -0.745 175.833 176.600 -0.038 0.000 0.975 422 K CA -0.770 55.494 56.287 -0.039 0.000 0.865 422 K CB 0.804 33.273 32.500 -0.052 0.000 1.087 422 K HN 0.495 nan 8.250 nan 0.000 0.446 423 D N 4.863 125.251 120.400 -0.021 0.000 2.488 423 D HA 0.065 4.706 4.640 0.000 0.000 0.238 423 D C -2.160 174.127 176.300 -0.022 0.000 1.138 423 D CA -0.641 53.352 54.000 -0.011 0.000 0.873 423 D CB 0.467 41.277 40.800 0.016 0.000 1.183 423 D HN 0.310 nan 8.370 nan 0.000 0.458 424 P HA 0.115 nan 4.420 nan 0.000 0.281 424 P C 0.751 178.046 177.300 -0.007 0.000 1.249 424 P CA -0.618 62.454 63.100 -0.046 0.000 0.810 424 P CB 0.996 32.657 31.700 -0.065 0.000 1.008 425 V N 0.601 120.484 119.914 -0.050 0.000 2.270 425 V HA -0.129 3.991 4.120 0.000 0.000 0.245 425 V C 0.348 176.513 176.094 0.118 0.000 1.043 425 V CA 1.648 63.929 62.300 -0.032 0.000 1.014 425 V CB -0.967 30.670 31.823 -0.310 0.000 0.645 425 V HN 0.656 nan 8.190 nan 0.000 0.447 426 Y N -0.642 119.630 120.300 -0.047 0.000 2.022 426 Y HA 0.139 4.690 4.550 0.000 0.000 0.311 426 Y C 1.076 177.027 175.900 0.084 0.000 1.182 426 Y CA -0.164 57.962 58.100 0.043 0.000 1.699 426 Y CB -0.045 38.414 38.460 -0.002 0.000 1.284 426 Y HN 0.165 nan 8.280 nan 0.000 0.377 427 T N 0.917 115.362 114.554 -0.182 0.000 2.833 427 T HA -0.029 4.322 4.350 0.000 0.000 0.269 427 T C -1.053 173.570 174.700 -0.128 0.000 1.054 427 T CA 1.424 63.447 62.100 -0.128 0.000 1.135 427 T CB -0.809 67.973 68.868 -0.142 0.000 0.869 427 T HN 0.409 nan 8.240 nan 0.000 0.466 428 P HA -0.009 nan 4.420 nan 0.000 0.218 428 P C 1.599 178.936 177.300 0.062 0.000 1.148 428 P CA 0.766 63.723 63.100 -0.238 0.000 0.822 428 P CB -0.158 31.154 31.700 -0.646 0.000 0.784 429 M N -0.116 119.572 119.600 0.147 0.000 2.132 429 M HA 0.016 4.496 4.480 0.000 0.000 0.263 429 M C 2.020 178.423 176.300 0.171 0.000 1.065 429 M CA 1.979 57.392 55.300 0.188 0.000 1.122 429 M CB -1.712 30.903 32.600 0.025 0.000 1.365 429 M HN -0.100 nan 8.290 nan 0.000 0.411 430 G N -0.805 108.111 108.800 0.193 0.000 2.476 430 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 430 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 430 G C 1.464 176.545 174.900 0.301 0.000 1.164 430 G CA 1.330 46.592 45.100 0.270 0.000 0.768 430 G HN 0.410 nan 8.290 nan 0.000 0.560 431 V N 0.068 120.101 119.914 0.199 0.000 2.295 431 V HA -0.129 3.991 4.120 0.000 0.000 0.246 431 V C 2.507 178.510 176.094 -0.152 0.000 1.049 431 V CA 1.796 64.100 62.300 0.007 0.000 1.024 431 V CB -0.583 31.174 31.823 -0.111 0.000 0.648 431 V HN 0.340 nan 8.190 nan 0.000 0.447 432 F N -0.660 119.287 119.950 -0.005 0.000 2.234 432 F HA 0.027 4.554 4.527 0.000 0.000 0.296 432 F C 2.131 178.016 175.800 0.141 0.000 1.089 432 F CA 1.164 59.167 58.000 0.005 0.000 1.343 432 F CB -0.397 38.629 39.000 0.044 0.000 1.040 432 F HN 0.039 nan 8.300 nan 0.000 0.498 433 I N -0.018 120.735 120.570 0.305 0.000 2.163 433 I HA -0.342 3.828 4.170 0.000 0.000 0.243 433 I C 2.593 178.814 176.117 0.174 0.000 1.085 433 I CA 2.009 63.445 61.300 0.227 0.000 1.347 433 I CB -0.903 37.150 38.000 0.088 0.000 1.044 433 I HN 0.238 nan 8.210 nan 0.000 0.408 434 T N -0.749 113.849 114.554 0.072 0.000 2.777 434 T HA -0.075 4.275 4.350 0.000 0.000 0.266 434 T C 2.017 176.728 174.700 0.017 0.000 1.040 434 T CA 0.929 63.054 62.100 0.041 0.000 1.141 434 T CB -0.567 68.221 68.868 -0.132 0.000 0.868 434 T HN 0.348 nan 8.240 nan 0.000 0.444 435 A N 0.756 123.517 122.820 -0.100 0.000 1.902 435 A HA 0.002 4.322 4.320 0.000 0.000 0.217 435 A C 2.157 179.691 177.584 -0.084 0.000 1.181 435 A CA 1.318 53.236 52.037 -0.199 0.000 0.623 435 A CB -1.441 17.290 19.000 -0.448 0.000 0.818 435 A HN 0.738 nan 8.150 nan 0.000 0.443 436 W N -0.363 120.968 121.300 0.052 0.000 2.358 436 W HA -0.072 4.588 4.660 0.000 0.000 0.303 436 W C 2.797 179.388 176.519 0.120 0.000 1.208 436 W CA 1.149 58.554 57.345 0.100 0.000 1.274 436 W CB -0.096 29.422 29.460 0.097 0.000 1.138 436 W HN 0.422 nan 8.180 nan 0.000 0.515 437 A N 0.659 123.668 122.820 0.314 0.000 1.865 437 A HA -0.250 4.071 4.320 0.000 0.000 0.217 437 A C 1.940 179.600 177.584 0.127 0.000 1.191 437 A CA 1.939 54.077 52.037 0.168 0.000 0.623 437 A CB -0.933 18.179 19.000 0.186 0.000 0.826 437 A HN 0.266 nan 8.150 nan 0.000 0.444 438 R N -2.215 118.352 120.500 0.112 0.000 2.096 438 R HA -0.220 4.121 4.340 0.000 0.000 0.240 438 R C 2.182 178.484 176.300 0.003 0.000 1.139 438 R CA 2.006 58.130 56.100 0.041 0.000 0.952 438 R CB -0.654 29.640 30.300 -0.010 0.000 0.854 438 R HN 0.728 nan 8.270 nan 0.000 0.436 439 Y N 1.636 121.909 120.300 -0.045 0.000 2.165 439 Y HA -0.252 4.298 4.550 0.000 0.000 0.286 439 Y C 2.284 178.220 175.900 0.060 0.000 1.155 439 Y CA 2.040 60.128 58.100 -0.021 0.000 1.164 439 Y CB -0.490 38.008 38.460 0.063 0.000 0.978 439 Y HN -0.024 nan 8.280 nan 0.000 0.513 440 T N -0.508 114.129 114.554 0.139 0.000 2.684 440 T HA -0.207 4.144 4.350 0.000 0.000 0.267 440 T C 1.747 176.527 174.700 0.133 0.000 1.036 440 T CA 2.248 64.391 62.100 0.072 0.000 1.148 440 T CB -0.675 68.233 68.868 0.066 0.000 0.863 440 T HN 0.424 nan 8.240 nan 0.000 0.436 441 T N 1.873 116.515 114.554 0.145 0.000 2.732 441 T HA 0.091 4.442 4.350 0.000 0.000 0.261 441 T C 2.055 176.777 174.700 0.037 0.000 1.040 441 T CA 0.862 63.132 62.100 0.282 0.000 1.145 441 T CB -0.432 68.591 68.868 0.258 0.000 0.866 441 T HN 0.272 nan 8.240 nan 0.000 0.427 442 I N 1.202 121.639 120.570 -0.221 0.000 2.208 442 I HA -0.224 3.946 4.170 0.000 0.000 0.245 442 I C 2.767 178.731 176.117 -0.255 0.000 1.097 442 I CA 1.170 62.210 61.300 -0.434 0.000 1.363 442 I CB -0.732 36.844 38.000 -0.707 0.000 1.051 442 I HN 0.246 nan 8.210 nan 0.000 0.413 443 T N 0.526 114.909 114.554 -0.285 0.000 2.635 443 T HA -0.242 4.109 4.350 0.000 0.000 0.267 443 T C 2.009 176.605 174.700 -0.172 0.000 1.040 443 T CA 1.798 63.731 62.100 -0.278 0.000 1.156 443 T CB -0.325 68.223 68.868 -0.533 0.000 0.863 443 T HN 0.517 nan 8.240 nan 0.000 0.430 444 A N 1.185 123.920 122.820 -0.142 0.000 1.873 444 A HA 0.203 4.523 4.320 0.000 0.000 0.215 444 A C 2.646 180.079 177.584 -0.252 0.000 1.186 444 A CA 1.862 53.750 52.037 -0.248 0.000 0.616 444 A CB -1.166 17.568 19.000 -0.443 0.000 0.823 444 A HN 0.513 nan 8.150 nan 0.000 0.442 445 A N -0.928 121.790 122.820 -0.169 0.000 1.908 445 A HA -0.235 4.085 4.320 0.000 0.000 0.218 445 A C 2.158 179.734 177.584 -0.013 0.000 1.181 445 A CA 2.262 54.257 52.037 -0.069 0.000 0.627 445 A CB -0.528 18.500 19.000 0.047 0.000 0.818 445 A HN 0.544 nan 8.150 nan 0.000 0.445 446 Q N -0.100 119.680 119.800 -0.034 0.000 2.050 446 Q HA -0.004 4.337 4.340 0.000 0.000 0.202 446 Q C 2.001 177.973 176.000 -0.047 0.000 0.980 446 Q CA 2.141 57.935 55.803 -0.014 0.000 0.840 446 Q CB -0.705 28.021 28.738 -0.021 0.000 0.898 446 Q HN 0.552 nan 8.270 nan 0.000 0.424 447 A N -1.153 121.613 122.820 -0.090 0.000 2.131 447 A HA -0.123 4.198 4.320 0.000 0.000 0.220 447 A C 1.527 179.058 177.584 -0.088 0.000 1.158 447 A CA 1.363 53.339 52.037 -0.102 0.000 0.665 447 A CB -0.474 18.448 19.000 -0.130 0.000 0.795 447 A HN 0.516 nan 8.150 nan 0.000 0.460 448 C N -1.983 117.274 119.300 -0.072 0.000 2.742 448 C HA 0.300 4.760 4.460 0.000 0.000 0.283 448 C C 1.489 176.493 174.990 0.023 0.000 1.451 448 C CA -0.735 58.248 59.018 -0.058 0.000 1.785 448 C CB -2.321 25.343 27.740 -0.127 0.000 2.664 448 C HN 0.679 nan 8.230 nan 0.000 0.544 449 Y N 3.679 123.937 120.300 -0.070 0.000 2.181 449 Y HA -0.266 4.284 4.550 0.000 0.000 0.284 449 Y C 2.141 178.058 175.900 0.028 0.000 1.179 449 Y CA 2.513 60.596 58.100 -0.028 0.000 1.179 449 Y CB -0.051 38.342 38.460 -0.111 0.000 0.973 449 Y HN 0.522 nan 8.280 nan 0.000 0.519 450 D N -0.876 119.528 120.400 0.008 0.000 2.371 450 D HA -0.103 4.538 4.640 0.000 0.000 0.221 450 D C 1.450 177.740 176.300 -0.016 0.000 0.986 450 D CA 0.833 54.810 54.000 -0.037 0.000 0.899 450 D CB -0.296 40.519 40.800 0.025 0.000 0.902 450 D HN 0.452 nan 8.370 nan 0.000 0.530 451 R N -0.932 119.562 120.500 -0.009 0.000 2.517 451 R HA 0.246 4.586 4.340 0.000 0.000 0.265 451 R C 0.141 176.440 176.300 -0.000 0.000 0.921 451 R CA -0.690 55.421 56.100 0.018 0.000 1.054 451 R CB 0.724 31.021 30.300 -0.004 0.000 1.340 451 R HN 0.019 nan 8.270 nan 0.000 0.551 452 I N 1.476 122.050 120.570 0.006 0.000 2.683 452 I HA -0.054 4.116 4.170 0.000 0.000 0.286 452 I C 0.891 176.989 176.117 -0.031 0.000 1.175 452 I CA 0.526 61.843 61.300 0.028 0.000 1.429 452 I CB 0.529 38.612 38.000 0.138 0.000 1.371 452 I HN 0.101 nan 8.210 nan 0.000 0.569 453 I N 6.830 127.278 120.570 -0.203 0.000 3.194 453 I HA 0.142 4.312 4.170 0.000 0.000 0.271 453 I C -0.575 175.311 176.117 -0.386 0.000 1.150 453 I CA -0.080 60.891 61.300 -0.550 0.000 1.440 453 I CB 0.114 37.637 38.000 -0.796 0.000 1.276 453 I HN 0.543 nan 8.210 nan 0.000 0.457 454 Y N 0.406 120.463 120.300 -0.405 0.000 2.521 454 Y HA 0.487 5.037 4.550 0.000 0.000 0.332 454 Y C -1.542 174.255 175.900 -0.171 0.000 1.121 454 Y CA -1.618 56.208 58.100 -0.457 0.000 1.037 454 Y CB 1.503 39.439 38.460 -0.873 0.000 1.330 454 Y HN -0.070 nan 8.280 nan 0.000 0.452 455 C N 3.712 122.609 119.300 -0.672 0.000 2.563 455 C HA 0.644 5.104 4.460 0.000 0.000 0.314 455 C C -1.218 173.312 174.990 -0.768 0.000 1.199 455 C CA -0.608 58.162 59.018 -0.414 0.000 1.564 455 C CB 1.519 29.317 27.740 0.098 0.000 2.173 455 C HN 0.764 nan 8.230 nan 0.000 0.485 456 D N 0.974 121.176 120.400 -0.329 0.000 2.328 456 D HA 0.343 4.983 4.640 0.000 0.000 0.243 456 D C 0.726 177.061 176.300 0.058 0.000 1.324 456 D CA 0.295 54.203 54.000 -0.153 0.000 0.966 456 D CB 0.851 41.636 40.800 -0.024 0.000 1.324 456 D HN 0.766 nan 8.370 nan 0.000 0.549 457 T N 1.982 116.590 114.554 0.090 0.000 13.179 457 T HA -0.318 4.033 4.350 0.000 0.000 0.419 457 T C 0.776 175.519 174.700 0.071 0.000 1.441 457 T CA 2.146 64.308 62.100 0.104 0.000 2.363 457 T CB -1.008 67.913 68.868 0.088 0.000 2.812 457 T HN 0.616 nan 8.240 nan 0.000 0.639 458 D N 1.858 122.287 120.400 0.049 0.000 2.479 458 D HA 0.335 4.975 4.640 0.000 0.000 0.218 458 D C 0.283 176.691 176.300 0.179 0.000 1.177 458 D CA 0.565 54.557 54.000 -0.013 0.000 0.830 458 D CB 0.058 40.764 40.800 -0.157 0.000 1.014 458 D HN 0.728 nan 8.370 nan 0.000 0.503 459 S N -0.395 115.504 115.700 0.331 0.000 2.542 459 S HA 0.715 5.185 4.470 0.000 0.000 0.293 459 S C -0.619 174.284 174.600 0.506 0.000 1.089 459 S CA -0.872 57.633 58.200 0.508 0.000 0.961 459 S CB 1.882 65.343 63.200 0.434 0.000 1.062 459 S HN 0.125 nan 8.310 nan 0.000 0.483 460 I N 2.436 123.317 120.570 0.518 0.000 2.465 460 I HA 0.383 4.553 4.170 0.000 0.000 0.291 460 I C -0.424 175.958 176.117 0.441 0.000 1.014 460 I CA -0.625 60.862 61.300 0.313 0.000 1.093 460 I CB 1.672 39.624 38.000 -0.080 0.000 1.267 460 I HN 0.723 nan 8.210 nan 0.000 0.431 461 H N 7.082 126.240 119.070 0.147 0.000 2.476 461 H HA 0.582 5.138 4.556 0.000 0.000 0.328 461 H C -0.932 174.432 175.328 0.060 0.000 1.073 461 H CA -0.776 55.368 56.048 0.160 0.000 1.229 461 H CB 1.905 31.750 29.762 0.138 0.000 1.432 461 H HN 0.284 nan 8.280 nan 0.000 0.477 462 L N 1.719 123.038 121.223 0.160 0.000 2.354 462 L HA 0.279 4.620 4.340 0.000 0.000 0.264 462 L C 0.512 177.357 176.870 -0.043 0.000 1.008 462 L CA -0.837 54.027 54.840 0.039 0.000 0.819 462 L CB 2.392 44.500 42.059 0.082 0.000 1.339 462 L HN 0.535 nan 8.230 nan 0.000 0.420 463 T N 1.173 115.683 114.554 -0.074 0.000 2.926 463 T HA 0.449 4.800 4.350 0.000 0.000 0.307 463 T C 0.310 174.974 174.700 -0.061 0.000 1.059 463 T CA 1.042 63.107 62.100 -0.058 0.000 1.122 463 T CB 0.893 69.776 68.868 0.024 0.000 0.972 463 T HN 0.966 nan 8.240 nan 0.000 0.545 464 G N 1.920 110.673 108.800 -0.078 0.000 2.828 464 G HA2 -0.180 3.780 3.960 0.000 0.000 0.463 464 G HA3 -0.180 3.780 3.960 0.000 0.000 0.463 464 G C 0.595 175.428 174.900 -0.112 0.000 1.394 464 G CA 0.148 45.206 45.100 -0.070 0.000 0.862 464 G HN 1.127 nan 8.290 nan 0.000 0.540 465 T N -2.813 111.693 114.554 -0.080 0.000 3.003 465 T HA 0.392 4.742 4.350 0.000 0.000 0.261 465 T C 0.409 175.061 174.700 -0.079 0.000 1.003 465 T CA 0.858 62.906 62.100 -0.086 0.000 0.917 465 T CB 0.428 69.259 68.868 -0.062 0.000 1.084 465 T HN 0.618 nan 8.240 nan 0.000 0.522 466 E N 1.687 121.852 120.200 -0.058 0.000 2.301 466 E HA 0.393 4.743 4.350 0.000 0.000 0.275 466 E C -0.164 176.413 176.600 -0.038 0.000 1.030 466 E CA -0.594 55.776 56.400 -0.049 0.000 0.852 466 E CB 1.780 31.461 29.700 -0.031 0.000 1.060 466 E HN 0.472 nan 8.360 nan 0.000 0.401 467 I N 4.166 124.716 120.570 -0.033 0.000 2.587 467 I HA 0.021 4.191 4.170 0.000 0.000 0.284 467 I C -1.953 174.143 176.117 -0.036 0.000 1.134 467 I CA -1.600 59.713 61.300 0.022 0.000 1.410 467 I CB -0.030 37.994 38.000 0.041 0.000 1.392 467 I HN 0.071 nan 8.210 nan 0.000 0.545 468 P HA 0.020 nan 4.420 nan 0.000 0.267 468 P C 0.204 177.444 177.300 -0.099 0.000 1.205 468 P CA -0.108 62.932 63.100 -0.100 0.000 0.765 468 P CB 0.554 32.165 31.700 -0.148 0.000 0.828 469 D N 1.961 122.321 120.400 -0.066 0.000 2.133 469 D HA -0.152 4.488 4.640 0.000 0.000 0.192 469 D C 1.704 177.965 176.300 -0.064 0.000 1.001 469 D CA 1.698 55.668 54.000 -0.051 0.000 0.844 469 D CB -0.291 40.487 40.800 -0.036 0.000 0.944 469 D HN 0.251 nan 8.370 nan 0.000 0.447 470 V N 0.508 120.373 119.914 -0.082 0.000 2.982 470 V HA -0.150 3.970 4.120 0.000 0.000 0.265 470 V C 2.097 178.120 176.094 -0.119 0.000 1.122 470 V CA 1.352 63.598 62.300 -0.090 0.000 1.143 470 V CB -1.124 30.641 31.823 -0.096 0.000 0.726 470 V HN 0.355 nan 8.190 nan 0.000 0.507 471 I N -4.922 115.551 120.570 -0.161 0.000 4.240 471 I HA 0.340 4.511 4.170 0.000 0.000 0.331 471 I C 1.884 177.932 176.117 -0.115 0.000 1.381 471 I CA -0.114 61.068 61.300 -0.196 0.000 1.136 471 I CB -0.061 37.691 38.000 -0.412 0.000 1.137 471 I HN -0.092 nan 8.210 nan 0.000 0.411 472 K N 1.588 121.946 120.400 -0.070 0.000 2.113 472 K HA -0.173 4.148 4.320 0.000 0.000 0.208 472 K C 1.050 177.681 176.600 0.052 0.000 1.047 472 K CA 2.050 58.335 56.287 -0.004 0.000 0.928 472 K CB -0.148 32.351 32.500 -0.001 0.000 0.716 472 K HN 0.367 nan 8.250 nan 0.000 0.446 473 D N 0.526 120.953 120.400 0.045 0.000 2.312 473 D HA -0.075 4.565 4.640 0.000 0.000 0.211 473 D C 1.372 177.774 176.300 0.169 0.000 0.964 473 D CA 0.825 54.880 54.000 0.091 0.000 0.877 473 D CB 0.139 40.974 40.800 0.058 0.000 0.924 473 D HN 0.432 nan 8.370 nan 0.000 0.515 474 I N -2.927 117.731 120.570 0.147 0.000 3.936 474 I HA 0.231 4.401 4.170 0.000 0.000 0.330 474 I C -0.304 176.049 176.117 0.394 0.000 1.509 474 I CA -0.349 61.063 61.300 0.186 0.000 1.126 474 I CB 0.713 38.726 38.000 0.021 0.000 1.115 474 I HN -0.391 nan 8.210 nan 0.000 0.424 475 V N 2.582 122.701 119.914 0.341 0.000 2.370 475 V HA 0.462 4.582 4.120 0.000 0.000 0.279 475 V C -0.703 175.582 176.094 0.317 0.000 1.029 475 V CA -0.039 62.478 62.300 0.362 0.000 0.870 475 V CB 1.346 33.330 31.823 0.267 0.000 0.984 475 V HN 0.330 nan 8.190 nan 0.000 0.451 476 D N 5.479 126.059 120.400 0.301 0.000 2.947 476 D HA 0.357 4.997 4.640 0.000 0.000 0.224 476 D C -2.313 174.058 176.300 0.118 0.000 1.230 476 D CA -1.402 52.661 54.000 0.105 0.000 0.871 476 D CB 3.507 44.200 40.800 -0.179 0.000 1.671 476 D HN 0.136 nan 8.370 nan 0.000 0.507 477 P HA -0.000 nan 4.420 nan 0.000 0.218 477 P C 0.603 177.924 177.300 0.034 0.000 1.149 477 P CA 1.328 64.467 63.100 0.064 0.000 0.817 477 P CB 0.598 32.320 31.700 0.037 0.000 0.785 478 K N -2.207 118.188 120.400 -0.007 0.000 2.504 478 K HA 0.137 4.458 4.320 0.000 0.000 0.203 478 K C 0.384 176.958 176.600 -0.044 0.000 1.350 478 K CA -0.172 56.101 56.287 -0.023 0.000 0.953 478 K CB 0.407 32.887 32.500 -0.033 0.000 1.243 478 K HN -0.066 nan 8.250 nan 0.000 0.534 479 K N 2.174 122.502 120.400 -0.120 0.000 2.530 479 K HA -0.070 4.250 4.320 0.000 0.000 0.280 479 K C -0.190 176.429 176.600 0.031 0.000 1.004 479 K CA -0.167 56.026 56.287 -0.156 0.000 1.071 479 K CB 0.253 32.406 32.500 -0.579 0.000 0.876 479 K HN -0.065 nan 8.250 nan 0.000 0.487 480 L N 2.882 124.131 121.223 0.043 0.000 2.578 480 L HA 0.006 4.346 4.340 0.000 0.000 0.279 480 L C 1.221 178.178 176.870 0.145 0.000 1.227 480 L CA 1.902 56.773 54.840 0.051 0.000 0.900 480 L CB -0.091 41.946 42.059 -0.036 0.000 1.144 480 L HN 0.933 nan 8.230 nan 0.000 0.496 481 G N 2.297 111.120 108.800 0.038 0.000 2.184 481 G HA2 -0.345 3.615 3.960 0.000 0.000 0.264 481 G HA3 -0.345 3.615 3.960 0.000 0.000 0.264 481 G C 0.189 175.014 174.900 -0.125 0.000 0.975 481 G CA 0.488 45.552 45.100 -0.059 0.000 0.642 481 G HN 0.640 nan 8.290 nan 0.000 0.536 482 Y N -0.862 119.368 120.300 -0.116 0.000 2.298 482 Y HA 0.565 5.115 4.550 0.000 0.000 0.329 482 Y C 0.744 176.577 175.900 -0.112 0.000 1.293 482 Y CA -0.854 57.211 58.100 -0.058 0.000 1.388 482 Y CB 0.476 38.961 38.460 0.042 0.000 1.309 482 Y HN 0.172 nan 8.280 nan 0.000 0.544 483 W N 1.285 122.707 121.300 0.204 0.000 2.322 483 W HA 0.594 5.255 4.660 0.001 0.000 0.307 483 W C -0.448 176.249 176.519 0.296 0.000 1.220 483 W CA -0.494 56.974 57.345 0.206 0.000 1.210 483 W CB 0.703 30.230 29.460 0.111 0.000 1.223 483 W HN 0.491 nan 8.180 nan 0.000 0.511 484 A N 2.775 125.891 122.820 0.494 0.000 2.292 484 A HA 0.275 4.595 4.320 0.000 0.000 0.319 484 A C -0.964 176.871 177.584 0.419 0.000 1.206 484 A CA -0.745 51.517 52.037 0.375 0.000 0.835 484 A CB 0.218 19.340 19.000 0.205 0.000 1.164 484 A HN 0.617 nan 8.150 nan 0.000 0.505 485 H N 1.758 120.949 119.070 0.201 0.000 3.145 485 H HA 0.186 4.743 4.556 0.000 0.000 0.263 485 H C 0.795 176.047 175.328 -0.126 0.000 1.057 485 H CA 0.441 56.398 56.048 -0.151 0.000 1.477 485 H CB 0.594 30.290 29.762 -0.110 0.000 1.529 485 H HN 0.828 nan 8.280 nan 0.000 0.508 486 E N 3.224 123.298 120.200 -0.209 0.000 2.045 486 E HA 0.042 4.392 4.350 0.000 0.000 0.190 486 E C -0.162 176.272 176.600 -0.278 0.000 0.968 486 E CA 1.041 57.345 56.400 -0.161 0.000 0.813 486 E CB 0.392 30.074 29.700 -0.028 0.000 0.780 486 E HN 0.654 nan 8.360 nan 0.000 0.455 487 S N -2.278 113.229 115.700 -0.322 0.000 2.615 487 S HA 0.652 5.123 4.470 0.000 0.000 0.269 487 S C -0.983 173.522 174.600 -0.158 0.000 1.161 487 S CA -0.873 57.187 58.200 -0.234 0.000 0.817 487 S CB 1.743 64.895 63.200 -0.080 0.000 1.131 487 S HN -0.045 nan 8.310 nan 0.000 0.467 488 T N 2.195 116.719 114.554 -0.049 0.000 2.921 488 T HA 0.660 5.010 4.350 0.000 0.000 0.297 488 T C -1.087 173.630 174.700 0.028 0.000 1.013 488 T CA -0.572 61.520 62.100 -0.012 0.000 0.990 488 T CB 0.616 69.542 68.868 0.097 0.000 1.023 488 T HN 0.708 nan 8.240 nan 0.000 0.447 489 F N 0.776 120.689 119.950 -0.062 0.000 2.508 489 F HA 0.682 5.210 4.527 0.000 0.000 0.325 489 F C 1.147 176.769 175.800 -0.296 0.000 1.090 489 F CA -1.472 56.378 58.000 -0.250 0.000 0.945 489 F CB 1.474 40.385 39.000 -0.147 0.000 1.156 489 F HN 0.509 nan 8.300 nan 0.000 0.463 490 K N 1.821 121.964 120.400 -0.428 0.000 2.062 490 K HA 0.043 4.363 4.320 0.000 0.000 0.205 490 K C -0.086 176.529 176.600 0.026 0.000 1.051 490 K CA 1.177 57.289 56.287 -0.292 0.000 0.941 490 K CB 0.205 32.413 32.500 -0.488 0.000 0.719 490 K HN 0.949 nan 8.250 nan 0.000 0.440 491 R N -1.470 119.108 120.500 0.130 0.000 2.710 491 R HA 0.675 5.016 4.340 0.000 0.000 0.270 491 R C -1.784 174.660 176.300 0.239 0.000 1.021 491 R CA -0.928 55.278 56.100 0.176 0.000 0.889 491 R CB 1.640 31.872 30.300 -0.113 0.000 1.243 491 R HN 0.028 nan 8.270 nan 0.000 0.464 492 A N 1.043 123.989 122.820 0.210 0.000 2.602 492 A HA 0.773 5.094 4.320 0.000 0.000 0.290 492 A C -1.635 176.020 177.584 0.118 0.000 1.114 492 A CA -0.918 51.112 52.037 -0.012 0.000 0.683 492 A CB 2.309 20.892 19.000 -0.695 0.000 1.281 492 A HN 0.691 nan 8.150 nan 0.000 0.416 493 K N 0.596 120.893 120.400 -0.172 0.000 2.581 493 K HA 0.552 4.872 4.320 0.000 0.000 0.249 493 K C -2.312 174.163 176.600 -0.208 0.000 0.966 493 K CA -0.337 55.938 56.287 -0.021 0.000 0.811 493 K CB 1.300 33.865 32.500 0.108 0.000 1.223 493 K HN 0.631 nan 8.250 nan 0.000 0.438 494 Y N 4.582 124.901 120.300 0.031 0.000 2.334 494 Y HA 0.261 4.811 4.550 0.000 0.000 0.336 494 Y C 0.992 176.917 175.900 0.041 0.000 0.960 494 Y CA -0.707 57.393 58.100 0.000 0.000 1.164 494 Y CB 1.343 39.701 38.460 -0.171 0.000 1.155 494 Y HN 0.467 nan 8.280 nan 0.000 0.478 495 L N 3.141 124.469 121.223 0.175 0.000 2.127 495 L HA 0.150 4.490 4.340 0.000 0.000 0.203 495 L C 0.835 177.739 176.870 0.058 0.000 1.080 495 L CA 1.013 55.887 54.840 0.058 0.000 0.768 495 L CB 0.029 42.035 42.059 -0.088 0.000 0.924 495 L HN 0.673 nan 8.230 nan 0.000 0.444 496 R N -1.630 118.922 120.500 0.086 0.000 2.832 496 R HA 0.167 4.508 4.340 0.000 0.000 0.283 496 R C -1.321 175.056 176.300 0.128 0.000 0.998 496 R CA -0.880 55.269 56.100 0.081 0.000 0.843 496 R CB 0.455 30.791 30.300 0.059 0.000 1.332 496 R HN -0.128 nan 8.270 nan 0.000 0.490 497 Q N 1.815 121.715 119.800 0.167 0.000 2.549 497 Q HA -0.080 4.260 4.340 0.000 0.000 0.347 497 Q C -0.429 175.730 176.000 0.265 0.000 1.081 497 Q CA 1.360 57.337 55.803 0.290 0.000 1.093 497 Q CB 0.096 28.964 28.738 0.216 0.000 1.067 497 Q HN 0.594 nan 8.270 nan 0.000 0.398 498 K N -0.578 120.052 120.400 0.384 0.000 3.193 498 K HA -0.180 4.140 4.320 0.000 0.000 0.294 498 K C -0.680 176.011 176.600 0.152 0.000 1.185 498 K CA 1.147 57.614 56.287 0.300 0.000 0.866 498 K CB -2.007 30.627 32.500 0.223 0.000 1.227 498 K HN 0.656 nan 8.250 nan 0.000 0.467 499 T N 0.838 115.490 114.554 0.164 0.000 3.009 499 T HA 0.501 4.851 4.350 0.000 0.000 0.346 499 T C -0.818 174.005 174.700 0.206 0.000 1.092 499 T CA -0.741 61.432 62.100 0.123 0.000 1.080 499 T CB 0.204 69.128 68.868 0.093 0.000 1.037 499 T HN 0.315 nan 8.240 nan 0.000 0.487 500 Y N 1.116 121.373 120.300 -0.072 0.000 2.713 500 Y HA 0.805 5.355 4.550 0.000 0.000 0.335 500 Y C -1.788 173.609 175.900 -0.838 0.000 1.222 500 Y CA -2.027 55.813 58.100 -0.433 0.000 1.061 500 Y CB 0.972 38.914 38.460 -0.864 0.000 1.314 500 Y HN 0.517 nan 8.280 nan 0.000 0.453 501 I N -0.281 119.761 120.570 -0.880 0.000 2.828 501 I HA 0.810 4.981 4.170 0.000 0.000 0.302 501 I C -1.419 174.263 176.117 -0.725 0.000 1.101 501 I CA -1.165 59.491 61.300 -1.073 0.000 1.031 501 I CB 2.665 39.763 38.000 -1.504 0.000 1.231 501 I HN 0.777 nan 8.210 nan 0.000 0.427 502 Q N 1.893 121.326 119.800 -0.612 0.000 2.379 502 Q HA 0.396 4.736 4.340 0.000 0.000 0.278 502 Q C -1.862 174.104 176.000 -0.057 0.000 1.068 502 Q CA -0.841 54.761 55.803 -0.335 0.000 0.816 502 Q CB 2.939 31.446 28.738 -0.385 0.000 1.387 502 Q HN 0.573 nan 8.270 nan 0.000 0.413 503 D N 2.112 122.578 120.400 0.110 0.000 2.473 503 D HA 0.298 4.938 4.640 0.000 0.000 0.226 503 D C -0.587 175.660 176.300 -0.089 0.000 1.089 503 D CA -0.222 53.834 54.000 0.093 0.000 0.883 503 D CB 0.664 41.505 40.800 0.068 0.000 1.029 503 D HN 0.292 nan 8.370 nan 0.000 0.517 504 I N 2.385 122.909 120.570 -0.075 0.000 2.395 504 I HA 0.141 4.311 4.170 0.000 0.000 0.289 504 I C 0.418 176.439 176.117 -0.161 0.000 1.023 504 I CA -0.638 60.603 61.300 -0.098 0.000 1.350 504 I CB -0.036 37.950 38.000 -0.022 0.000 1.409 504 I HN 0.211 nan 8.210 nan 0.000 0.507 505 Y N 5.738 125.981 120.300 -0.094 0.000 2.544 505 Y HA 0.163 4.713 4.550 0.000 0.000 0.330 505 Y C 0.612 176.490 175.900 -0.037 0.000 1.136 505 Y CA -0.076 57.915 58.100 -0.182 0.000 1.417 505 Y CB 0.530 38.812 38.460 -0.295 0.000 1.229 505 Y HN 0.383 nan 8.280 nan 0.000 0.532 506 M N 3.431 123.156 119.600 0.208 0.000 2.528 506 M HA 0.426 4.906 4.480 0.000 0.000 0.321 506 M C -0.832 175.588 176.300 0.200 0.000 1.153 506 M CA -1.321 54.077 55.300 0.164 0.000 0.951 506 M CB 1.982 34.651 32.600 0.114 0.000 1.705 506 M HN 0.459 nan 8.290 nan 0.000 0.451 507 K N 1.058 121.532 120.400 0.123 0.000 2.468 507 K HA 0.376 4.696 4.320 0.000 0.000 0.252 507 K C -1.212 175.420 176.600 0.055 0.000 0.932 507 K CA -0.305 56.039 56.287 0.094 0.000 0.794 507 K CB 1.852 34.399 32.500 0.078 0.000 1.241 507 K HN 0.673 nan 8.250 nan 0.000 0.428 508 E N 2.805 123.029 120.200 0.040 0.000 2.259 508 E HA 0.344 4.694 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 -0.609 55.806 56.400 0.025 0.000 0.854 508 E CB 0.900 30.612 29.700 0.019 0.000 1.051 508 E HN 0.358 nan 8.360 nan 0.000 0.409 509 V N 6.040 125.961 119.914 0.012 0.000 2.380 509 V HA 0.128 4.249 4.120 0.000 0.000 0.272 509 V C -1.117 174.979 176.094 0.003 0.000 1.011 509 V CA -0.761 61.542 62.300 0.006 0.000 0.826 509 V CB 1.131 32.957 31.823 0.005 0.000 1.040 509 V HN 0.924 nan 8.190 nan 0.000 0.441 510 D N 4.065 124.466 120.400 0.001 0.000 3.729 510 D HA -0.169 4.471 4.640 0.000 0.000 0.242 510 D C 1.288 177.588 176.300 0.001 0.000 1.091 510 D CA 1.227 55.227 54.000 -0.000 0.000 1.096 510 D CB -0.734 40.065 40.800 -0.002 0.000 0.901 510 D HN 1.117 nan 8.370 nan 0.000 0.416 511 G N 2.044 110.846 108.800 0.003 0.000 3.327 511 G HA2 -0.442 3.518 3.960 0.000 0.000 0.227 511 G HA3 -0.442 3.518 3.960 0.000 0.000 0.227 511 G C 0.618 175.523 174.900 0.007 0.000 1.287 511 G CA 1.315 46.418 45.100 0.004 0.000 0.953 511 G HN 0.572 nan 8.290 nan 0.000 0.549 512 K N 0.092 120.495 120.400 0.006 0.000 2.230 512 K HA 0.510 4.830 4.320 0.000 0.000 0.253 512 K C -0.540 176.068 176.600 0.013 0.000 1.008 512 K CA -0.453 55.839 56.287 0.008 0.000 0.910 512 K CB 0.945 33.447 32.500 0.004 0.000 0.994 512 K HN 0.197 nan 8.250 nan 0.000 0.495 513 L N 2.188 123.420 121.223 0.016 0.000 2.333 513 L HA 0.343 4.683 4.340 0.000 0.000 0.280 513 L C -0.807 176.076 176.870 0.022 0.000 1.004 513 L CA -0.517 54.338 54.840 0.025 0.000 0.820 513 L CB 1.600 43.678 42.059 0.032 0.000 1.247 513 L HN 0.487 nan 8.230 nan 0.000 0.416 514 V N 0.808 120.737 119.914 0.025 0.000 3.155 514 V HA 0.705 4.825 4.120 0.000 0.000 0.313 514 V C -0.415 175.694 176.094 0.024 0.000 1.162 514 V CA -1.089 61.221 62.300 0.016 0.000 1.048 514 V CB 1.760 33.587 31.823 0.006 0.000 1.092 514 V HN 0.640 nan 8.190 nan 0.000 0.447 515 E N 1.205 121.408 120.200 0.004 0.000 2.366 515 E HA 0.555 4.905 4.350 0.000 0.000 0.266 515 E C 0.352 176.957 176.600 0.008 0.000 1.015 515 E CA 1.015 57.414 56.400 -0.002 0.000 0.906 515 E CB 0.771 30.439 29.700 -0.054 0.000 0.979 515 E HN 1.093 nan 8.360 nan 0.000 0.443 516 G N 1.164 109.998 108.800 0.057 0.000 2.735 516 G HA2 0.535 4.495 3.960 0.000 0.000 0.301 516 G HA3 0.535 4.495 3.960 0.000 0.000 0.301 516 G C -0.580 174.343 174.900 0.038 0.000 1.279 516 G CA -0.655 44.485 45.100 0.066 0.000 1.019 516 G HN 0.511 nan 8.290 nan 0.000 0.497 517 S N -0.636 115.059 115.700 -0.007 0.000 2.722 517 S HA 0.536 5.006 4.470 0.000 0.000 0.292 517 S C -2.004 172.400 174.600 -0.328 0.000 1.135 517 S CA -1.219 56.922 58.200 -0.098 0.000 1.003 517 S CB 2.345 65.521 63.200 -0.040 0.000 1.067 517 S HN 0.191 nan 8.310 nan 0.000 0.546 518 P HA -0.008 nan 4.420 nan 0.000 0.222 518 P C -0.108 177.067 177.300 -0.208 0.000 1.147 518 P CA 1.185 63.814 63.100 -0.786 0.000 0.790 518 P CB -0.108 31.314 31.700 -0.463 0.000 0.780 519 D N -1.571 118.772 120.400 -0.095 0.000 2.259 519 D HA -0.040 4.600 4.640 0.000 0.000 0.216 519 D C 0.468 176.762 176.300 -0.009 0.000 0.961 519 D CA 0.701 54.684 54.000 -0.028 0.000 0.878 519 D CB -0.505 40.274 40.800 -0.036 0.000 1.009 519 D HN 0.143 nan 8.370 nan 0.000 0.490 520 D N -0.016 120.388 120.400 0.007 0.000 2.499 520 D HA 0.249 4.890 4.640 0.000 0.000 0.225 520 D C -1.255 175.109 176.300 0.107 0.000 1.124 520 D CA -0.692 53.317 54.000 0.015 0.000 0.938 520 D CB -0.164 40.639 40.800 0.006 0.000 1.014 520 D HN 0.181 nan 8.370 nan 0.000 0.517 521 Y N -0.284 119.983 120.300 -0.054 0.000 2.604 521 Y HA 0.429 4.979 4.550 0.000 0.000 0.331 521 Y C -0.118 175.796 175.900 0.022 0.000 1.158 521 Y CA -0.579 57.520 58.100 -0.001 0.000 1.056 521 Y CB 1.008 39.486 38.460 0.030 0.000 1.330 521 Y HN -0.005 nan 8.280 nan 0.000 0.457 522 T N -2.811 111.797 114.554 0.090 0.000 2.969 522 T HA 0.374 4.725 4.350 0.000 0.000 0.258 522 T C -0.374 174.410 174.700 0.141 0.000 0.962 522 T CA 0.309 62.400 62.100 -0.016 0.000 0.903 522 T CB 0.402 69.269 68.868 -0.002 0.000 1.177 522 T HN 0.661 nan 8.240 nan 0.000 0.511 523 D N 0.326 120.923 120.400 0.329 0.000 2.570 523 D HA 0.463 5.104 4.640 0.000 0.000 0.244 523 D C -1.331 175.132 176.300 0.272 0.000 1.178 523 D CA -0.557 53.596 54.000 0.254 0.000 0.881 523 D CB 2.717 43.604 40.800 0.144 0.000 1.453 523 D HN 0.020 nan 8.370 nan 0.000 0.447 524 I N 1.802 122.468 120.570 0.160 0.000 2.382 524 I HA 0.204 4.374 4.170 0.000 0.000 0.286 524 I C 0.258 176.421 176.117 0.076 0.000 1.002 524 I CA -0.540 60.804 61.300 0.074 0.000 1.135 524 I CB 1.415 39.439 38.000 0.041 0.000 1.288 524 I HN 0.147 nan 8.210 nan 0.000 0.448 525 K N 6.670 127.104 120.400 0.057 0.000 2.248 525 K HA 0.284 4.605 4.320 0.000 0.000 0.281 525 K C -1.126 175.531 176.600 0.095 0.000 1.054 525 K CA -0.408 55.919 56.287 0.066 0.000 0.903 525 K CB 0.927 33.445 32.500 0.030 0.000 1.077 525 K HN 0.317 nan 8.250 nan 0.000 0.474 526 F N 3.420 123.342 119.950 -0.046 0.000 2.420 526 F HA 0.237 4.764 4.527 0.000 0.000 0.352 526 F C -0.272 175.454 175.800 -0.123 0.000 1.108 526 F CA -0.009 57.946 58.000 -0.075 0.000 1.162 526 F CB 1.253 40.218 39.000 -0.060 0.000 1.118 526 F HN 0.421 nan 8.300 nan 0.000 0.510 527 S N 5.523 120.783 115.700 -0.735 0.000 2.502 527 S HA 0.793 5.263 4.470 0.000 0.000 0.304 527 S C -1.600 172.427 174.600 -0.954 0.000 1.097 527 S CA -0.573 57.241 58.200 -0.643 0.000 1.045 527 S CB 1.100 64.091 63.200 -0.347 0.000 1.019 527 S HN 0.456 nan 8.310 nan 0.000 0.481 528 V N 5.686 125.130 119.914 -0.784 0.000 2.448 528 V HA 0.622 4.742 4.120 0.000 0.000 0.295 528 V C -0.804 174.917 176.094 -0.622 0.000 1.025 528 V CA -0.871 60.941 62.300 -0.814 0.000 0.859 528 V CB 1.871 33.309 31.823 -0.641 0.000 0.988 528 V HN 0.748 nan 8.190 nan 0.000 0.431 529 K N 3.189 123.117 120.400 -0.787 0.000 2.450 529 K HA 0.678 4.999 4.320 0.000 0.000 0.257 529 K C -1.102 175.274 176.600 -0.373 0.000 0.953 529 K CA -0.240 55.678 56.287 -0.615 0.000 0.844 529 K CB 1.823 33.769 32.500 -0.924 0.000 1.103 529 K HN 0.773 nan 8.250 nan 0.000 0.429 530 C N 1.922 121.133 119.300 -0.149 0.000 2.947 530 C HA 0.548 5.008 4.460 0.000 0.000 0.401 530 C C -0.309 174.716 174.990 0.059 0.000 1.019 530 C CA -0.656 58.375 59.018 0.022 0.000 1.230 530 C CB 0.313 28.141 27.740 0.145 0.000 1.644 530 C HN 0.945 nan 8.230 nan 0.000 0.523 531 A N 3.869 126.747 122.820 0.096 0.000 2.548 531 A HA 0.461 4.781 4.320 0.000 0.000 0.247 531 A C 1.602 179.273 177.584 0.145 0.000 1.067 531 A CA 1.440 53.538 52.037 0.101 0.000 0.757 531 A CB -0.462 18.606 19.000 0.113 0.000 0.996 531 A HN 2.839 nan 8.150 nan 0.000 0.504 532 G N 1.352 110.173 108.800 0.035 0.000 2.179 532 G HA2 -0.264 3.696 3.960 0.000 0.000 0.260 532 G HA3 -0.264 3.696 3.960 0.000 0.000 0.260 532 G C 0.349 174.972 174.900 -0.462 0.000 0.977 532 G CA 0.505 45.577 45.100 -0.047 0.000 0.641 532 G HN 1.132 nan 8.290 nan 0.000 0.533 533 M N 3.082 122.406 119.600 -0.460 0.000 2.146 533 M HA 0.486 4.967 4.480 0.000 0.000 0.357 533 M C 1.220 177.315 176.300 -0.342 0.000 1.261 533 M CA 0.256 55.164 55.300 -0.653 0.000 1.106 533 M CB 0.644 33.085 32.600 -0.264 0.000 1.612 533 M HN 0.453 nan 8.290 nan 0.000 0.470 534 T N 0.517 114.877 114.554 -0.325 0.000 2.868 534 T HA 0.139 4.489 4.350 0.000 0.000 0.292 534 T C 0.721 175.357 174.700 -0.107 0.000 1.028 534 T CA -0.689 61.308 62.100 -0.171 0.000 1.059 534 T CB 0.746 69.534 68.868 -0.134 0.000 0.991 534 T HN 0.669 nan 8.240 nan 0.000 0.531 535 D N 0.271 120.626 120.400 -0.074 0.000 2.149 535 D HA -0.098 4.542 4.640 0.000 0.000 0.198 535 D C 1.888 178.174 176.300 -0.024 0.000 0.990 535 D CA 1.270 55.240 54.000 -0.049 0.000 0.839 535 D CB -0.093 40.685 40.800 -0.036 0.000 0.948 535 D HN 0.709 nan 8.370 nan 0.000 0.460 536 K N 0.159 120.549 120.400 -0.017 0.000 2.057 536 K HA -0.072 4.248 4.320 0.000 0.000 0.207 536 K C 2.208 178.830 176.600 0.037 0.000 1.049 536 K CA 0.732 57.024 56.287 0.009 0.000 0.931 536 K CB -0.046 32.458 32.500 0.006 0.000 0.714 536 K HN 0.118 nan 8.250 nan 0.000 0.440 537 I N 0.974 121.565 120.570 0.034 0.000 2.353 537 I HA -0.247 3.923 4.170 0.000 0.000 0.248 537 I C 2.060 178.263 176.117 0.143 0.000 1.119 537 I CA 1.081 62.450 61.300 0.115 0.000 1.417 537 I CB -0.155 37.915 38.000 0.118 0.000 1.078 537 I HN 0.105 nan 8.210 nan 0.000 0.421 538 K N 1.278 121.705 120.400 0.046 0.000 2.113 538 K HA -0.219 4.101 4.320 0.000 0.000 0.208 538 K C 1.963 178.601 176.600 0.063 0.000 1.047 538 K CA 1.471 57.761 56.287 0.004 0.000 0.928 538 K CB -0.217 32.237 32.500 -0.078 0.000 0.716 538 K HN 0.324 nan 8.250 nan 0.000 0.446 539 K N 0.736 121.180 120.400 0.074 0.000 2.360 539 K HA -0.125 4.195 4.320 0.000 0.000 0.201 539 K C 1.647 178.315 176.600 0.114 0.000 1.046 539 K CA 0.849 57.193 56.287 0.094 0.000 0.945 539 K CB 0.089 32.628 32.500 0.065 0.000 0.750 539 K HN 0.213 nan 8.250 nan 0.000 0.464 540 E N 0.589 120.882 120.200 0.156 0.000 2.385 540 E HA -0.002 4.348 4.350 0.000 0.000 0.194 540 E C 0.206 176.940 176.600 0.224 0.000 1.013 540 E CA 0.213 56.739 56.400 0.209 0.000 0.866 540 E CB 0.394 30.273 29.700 0.298 0.000 0.832 540 E HN -0.012 nan 8.360 nan 0.000 0.500 541 V N 2.582 122.577 119.914 0.134 0.000 2.614 541 V HA 0.071 4.191 4.120 0.000 0.000 0.291 541 V C 0.764 176.876 176.094 0.030 0.000 1.049 541 V CA 0.173 62.462 62.300 -0.019 0.000 1.038 541 V CB 1.140 32.881 31.823 -0.137 0.000 0.980 541 V HN 0.232 nan 8.190 nan 0.000 0.481 542 T N 0.796 115.317 114.554 -0.054 0.000 2.773 542 T HA 0.497 4.848 4.350 0.000 0.000 0.278 542 T C 0.576 175.228 174.700 -0.080 0.000 1.011 542 T CA -0.451 61.520 62.100 -0.214 0.000 1.014 542 T CB 0.990 69.791 68.868 -0.111 0.000 1.293 542 T HN 0.144 nan 8.240 nan 0.000 0.554 543 F N 0.823 120.691 119.950 -0.137 0.000 2.259 543 F HA 0.122 4.649 4.527 0.000 0.000 0.298 543 F C 2.431 178.262 175.800 0.051 0.000 1.088 543 F CA 1.132 59.132 58.000 0.001 0.000 1.358 543 F CB -0.204 38.777 39.000 -0.031 0.000 1.040 543 F HN 0.579 nan 8.300 nan 0.000 0.505 544 E N -0.059 120.254 120.200 0.189 0.000 2.112 544 E HA -0.148 4.202 4.350 0.000 0.000 0.190 544 E C 1.797 178.474 176.600 0.128 0.000 0.979 544 E CA 1.231 57.715 56.400 0.141 0.000 0.814 544 E CB -0.385 29.372 29.700 0.097 0.000 0.762 544 E HN 0.408 nan 8.360 nan 0.000 0.460 545 N N -0.039 118.740 118.700 0.132 0.000 2.424 545 N HA -0.099 4.641 4.740 0.000 0.000 0.178 545 N C 0.028 175.618 175.510 0.133 0.000 1.060 545 N CA -0.024 53.130 53.050 0.173 0.000 0.901 545 N CB -0.429 38.221 38.487 0.273 0.000 0.979 545 N HN 0.052 nan 8.380 nan 0.000 0.451 546 F N 2.269 122.148 119.950 -0.119 0.000 2.662 546 F HA 0.282 4.809 4.527 0.000 0.000 0.343 546 F C -0.142 175.594 175.800 -0.106 0.000 1.302 546 F CA -0.167 57.695 58.000 -0.229 0.000 1.142 546 F CB -0.430 38.392 39.000 -0.296 0.000 1.524 546 F HN -0.111 nan 8.300 nan 0.000 0.668 547 K N 2.382 122.595 120.400 -0.313 0.000 2.509 547 K HA 0.459 4.779 4.320 0.000 0.000 0.266 547 K C -1.146 175.323 176.600 -0.219 0.000 0.987 547 K CA -1.199 54.949 56.287 -0.233 0.000 0.868 547 K CB 2.256 34.723 32.500 -0.054 0.000 1.421 547 K HN -0.039 nan 8.250 nan 0.000 0.444 548 V N 2.082 121.889 119.914 -0.180 0.000 2.475 548 V HA 0.162 4.283 4.120 0.000 0.000 0.292 548 V C 1.232 177.282 176.094 -0.074 0.000 1.003 548 V CA 1.917 64.139 62.300 -0.131 0.000 1.120 548 V CB 0.025 31.788 31.823 -0.099 0.000 0.937 548 V HN 1.133 nan 8.190 nan 0.000 0.476 549 G N 4.858 113.619 108.800 -0.066 0.000 2.255 549 G HA2 -0.232 3.728 3.960 0.000 0.000 0.196 549 G HA3 -0.232 3.728 3.960 0.000 0.000 0.196 549 G C 0.119 175.007 174.900 -0.021 0.000 0.998 549 G CA -0.113 44.956 45.100 -0.051 0.000 0.656 549 G HN 0.794 nan 8.290 nan 0.000 0.490 550 F N 2.886 122.762 119.950 -0.123 0.000 2.612 550 F HA 0.510 5.037 4.527 0.000 0.000 0.389 550 F C 0.417 176.169 175.800 -0.080 0.000 1.055 550 F CA 0.920 58.875 58.000 -0.074 0.000 1.232 550 F CB 0.890 39.858 39.000 -0.053 0.000 1.044 550 F HN 0.200 nan 8.300 nan 0.000 0.560 551 S N 6.656 121.940 115.700 -0.693 0.000 2.547 551 S HA 0.705 5.175 4.470 0.000 0.000 0.281 551 S C -1.265 173.005 174.600 -0.549 0.000 1.118 551 S CA -0.875 57.033 58.200 -0.487 0.000 0.947 551 S CB 0.821 63.865 63.200 -0.261 0.000 1.053 551 S HN 0.701 nan 8.310 nan 0.000 0.482 552 R N 2.740 123.069 120.500 -0.286 0.000 2.673 552 R HA 0.341 4.682 4.340 0.000 0.000 0.281 552 R C -0.923 175.372 176.300 -0.008 0.000 0.991 552 R CA -0.741 55.273 56.100 -0.143 0.000 0.896 552 R CB 1.594 31.851 30.300 -0.072 0.000 1.201 552 R HN 0.685 nan 8.270 nan 0.000 0.457 553 K N 3.896 124.287 120.400 -0.014 0.000 2.535 553 K HA 0.249 4.569 4.320 0.000 0.000 0.242 553 K C 0.135 176.751 176.600 0.026 0.000 1.210 553 K CA 0.103 56.398 56.287 0.014 0.000 1.178 553 K CB 0.036 32.534 32.500 -0.003 0.000 1.778 553 K HN 0.536 nan 8.250 nan 0.000 0.372 554 M N 0.050 119.677 119.600 0.045 0.000 3.615 554 M HA 0.263 4.744 4.480 0.000 0.000 0.484 554 M C -0.713 175.604 176.300 0.029 0.000 1.686 554 M CA -0.637 54.684 55.300 0.036 0.000 0.713 554 M CB 0.488 33.109 32.600 0.034 0.000 1.471 554 M HN -0.089 nan 8.290 nan 0.000 0.538 555 K N 3.014 123.438 120.400 0.040 0.000 2.253 555 K HA 0.516 4.836 4.320 0.000 0.000 0.277 555 K C -2.673 173.938 176.600 0.018 0.000 1.053 555 K CA -1.533 54.761 56.287 0.013 0.000 0.892 555 K CB 1.357 33.876 32.500 0.032 0.000 1.102 555 K HN -0.047 nan 8.250 nan 0.000 0.469 556 P HA -0.043 nan 4.420 nan 0.000 0.267 556 P C -1.374 175.938 177.300 0.020 0.000 1.209 556 P CA 0.171 63.278 63.100 0.011 0.000 0.763 556 P CB 0.365 32.063 31.700 -0.004 0.000 0.816 557 K N 4.797 125.217 120.400 0.032 0.000 2.207 557 K HA 0.619 4.939 4.320 0.000 0.000 0.255 557 K C -2.826 173.801 176.600 0.044 0.000 0.941 557 K CA -2.512 53.797 56.287 0.037 0.000 0.825 557 K CB 1.629 34.154 32.500 0.041 0.000 1.119 557 K HN 0.157 nan 8.250 nan 0.000 0.430 558 P HA 0.081 nan 4.420 nan 0.000 0.281 558 P C -0.835 176.490 177.300 0.042 0.000 1.252 558 P CA -0.486 62.648 63.100 0.056 0.000 0.778 558 P CB 1.219 32.952 31.700 0.056 0.000 0.895 559 V N 4.455 124.388 119.914 0.031 0.000 2.407 559 V HA 0.166 4.286 4.120 0.000 0.000 0.291 559 V C 0.335 176.418 176.094 -0.019 0.000 1.018 559 V CA -0.676 61.633 62.300 0.015 0.000 0.842 559 V CB 1.567 33.398 31.823 0.014 0.000 0.996 559 V HN 0.455 nan 8.190 nan 0.000 0.426 560 Q N 3.887 123.678 119.800 -0.015 0.000 2.286 560 Q HA 0.404 4.744 4.340 0.000 0.000 0.267 560 Q C -0.118 175.833 176.000 -0.082 0.000 1.028 560 Q CA 0.107 55.873 55.803 -0.061 0.000 0.901 560 Q CB 1.732 30.456 28.738 -0.024 0.000 1.183 560 Q HN 0.782 nan 8.270 nan 0.000 0.392 561 V N 0.026 119.866 119.914 -0.123 0.000 3.155 561 V HA 0.680 4.800 4.120 0.000 0.000 0.313 561 V C -2.695 173.323 176.094 -0.127 0.000 1.162 561 V CA -3.164 59.077 62.300 -0.099 0.000 1.048 561 V CB 1.645 33.429 31.823 -0.066 0.000 1.092 561 V HN 0.438 nan 8.190 nan 0.000 0.447 562 P HA 0.364 nan 4.420 nan 0.000 0.262 562 P C 0.857 178.101 177.300 -0.093 0.000 1.199 562 P CA 1.898 64.949 63.100 -0.083 0.000 0.763 562 P CB 0.512 32.185 31.700 -0.045 0.000 0.790 563 G N 2.135 110.860 108.800 -0.126 0.000 2.376 563 G HA2 0.023 3.983 3.960 0.000 0.000 0.208 563 G HA3 0.023 3.983 3.960 0.000 0.000 0.208 563 G C 0.342 175.000 174.900 -0.403 0.000 1.032 563 G CA 0.108 45.137 45.100 -0.119 0.000 0.641 563 G HN 0.934 nan 8.290 nan 0.000 0.503 564 G N -1.570 106.831 108.800 -0.665 0.000 2.435 564 G HA2 0.588 4.549 3.960 0.000 0.000 0.228 564 G HA3 0.588 4.549 3.960 0.000 0.000 0.228 564 G C -1.542 172.837 174.900 -0.868 0.000 1.198 564 G CA 0.567 44.815 45.100 -1.419 0.000 0.948 564 G HN 1.260 nan 8.290 nan 0.000 0.487 565 V N 0.077 119.413 119.914 -0.964 0.000 2.628 565 V HA 0.764 4.885 4.120 0.000 0.000 0.306 565 V C -0.298 175.703 176.094 -0.155 0.000 1.045 565 V CA -0.684 61.365 62.300 -0.418 0.000 0.905 565 V CB 1.494 33.096 31.823 -0.369 0.000 0.997 565 V HN 0.634 nan 8.190 nan 0.000 0.436 566 V N 4.753 124.662 119.914 -0.008 0.000 2.680 566 V HA 0.500 4.620 4.120 0.000 0.000 0.309 566 V C -0.336 175.828 176.094 0.118 0.000 1.052 566 V CA -0.679 61.688 62.300 0.111 0.000 0.908 566 V CB 2.146 34.014 31.823 0.076 0.000 1.001 566 V HN 0.661 nan 8.190 nan 0.000 0.431 567 L N 4.167 125.477 121.223 0.146 0.000 2.305 567 L HA 0.633 4.974 4.340 0.000 0.000 0.281 567 L C -0.586 176.321 176.870 0.061 0.000 1.085 567 L CA -0.357 54.538 54.840 0.093 0.000 0.813 567 L CB 1.471 43.572 42.059 0.072 0.000 1.157 567 L HN 0.343 nan 8.230 nan 0.000 0.436 568 V N 1.357 121.298 119.914 0.046 0.000 2.823 568 V HA 0.298 4.419 4.120 0.000 0.000 0.312 568 V C -0.596 175.517 176.094 0.031 0.000 1.072 568 V CA -0.995 61.326 62.300 0.035 0.000 0.937 568 V CB 2.373 34.214 31.823 0.031 0.000 1.013 568 V HN 0.586 nan 8.190 nan 0.000 0.430 569 D N 2.528 122.944 120.400 0.026 0.000 2.389 569 D HA 0.374 5.014 4.640 0.000 0.000 0.247 569 D C -0.558 175.759 176.300 0.029 0.000 1.128 569 D CA 0.454 54.470 54.000 0.026 0.000 0.884 569 D CB 1.475 42.288 40.800 0.021 0.000 1.194 569 D HN 0.726 nan 8.370 nan 0.000 0.441 570 D N -0.311 120.113 120.400 0.039 0.000 2.671 570 D HA 0.230 4.870 4.640 0.000 0.000 0.232 570 D C -1.031 175.309 176.300 0.066 0.000 1.114 570 D CA -0.563 53.466 54.000 0.048 0.000 0.858 570 D CB 1.311 42.145 40.800 0.057 0.000 1.544 570 D HN -0.037 nan 8.370 nan 0.000 0.471 571 T N 2.786 117.372 114.554 0.053 0.000 2.799 571 T HA 0.235 4.585 4.350 0.000 0.000 0.296 571 T C -0.483 174.284 174.700 0.111 0.000 0.947 571 T CA 0.077 62.208 62.100 0.051 0.000 1.141 571 T CB -0.232 68.637 68.868 0.001 0.000 0.891 571 T HN 0.252 nan 8.240 nan 0.000 0.533 572 F N 3.449 123.387 119.950 -0.020 0.000 2.458 572 F HA 0.576 5.103 4.527 0.000 0.000 0.336 572 F C -0.158 175.637 175.800 -0.009 0.000 1.114 572 F CA -0.516 57.485 58.000 0.002 0.000 0.987 572 F CB 1.396 40.414 39.000 0.030 0.000 1.130 572 F HN 0.448 nan 8.300 nan 0.000 0.458 573 T N 6.800 120.831 114.554 -0.872 0.000 2.893 573 T HA 0.479 4.829 4.350 0.000 0.000 0.293 573 T C -0.313 173.895 174.700 -0.819 0.000 1.027 573 T CA -0.592 61.115 62.100 -0.654 0.000 0.988 573 T CB 1.619 70.296 68.868 -0.319 0.000 1.043 573 T HN 0.469 nan 8.240 nan 0.000 0.461 574 I N 3.493 123.797 120.570 -0.443 0.000 2.421 574 I HA 0.162 4.333 4.170 0.000 0.000 0.291 574 I C 0.797 176.794 176.117 -0.201 0.000 1.089 574 I CA -0.445 60.689 61.300 -0.276 0.000 1.354 574 I CB 0.258 38.172 38.000 -0.145 0.000 1.413 574 I HN 0.266 nan 8.210 nan 0.000 0.513 575 K N 0.000 120.297 120.400 -0.172 0.000 2.780 575 K HA 0.000 4.320 4.320 0.000 0.000 0.191 575 K CA 0.000 56.221 56.287 -0.110 0.000 0.838 575 K CB 0.000 32.451 32.500 -0.082 0.000 1.064 575 K HN 0.000 nan 8.250 nan 0.000 0.543