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_E 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 0.000 176.280 176.300 -0.033 0.000 0.893 6 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 6 R CB 0.000 30.285 30.300 -0.026 0.000 0.687 7 K N 2.676 123.072 120.400 -0.007 0.000 2.258 7 K HA 0.427 4.747 4.320 0.000 0.000 0.264 7 K C 0.323 176.927 176.600 0.007 0.000 1.007 7 K CA 0.041 56.313 56.287 -0.025 0.000 0.941 7 K CB 0.803 33.336 32.500 0.055 0.000 0.966 7 K HN 0.298 nan 8.250 nan 0.000 0.480 8 M N 2.152 121.682 119.600 -0.118 0.000 2.395 8 M HA 0.376 4.856 4.480 0.000 0.000 0.307 8 M C -1.346 174.918 176.300 -0.060 0.000 1.091 8 M CA -0.786 54.553 55.300 0.066 0.000 0.919 8 M CB 1.490 34.130 32.600 0.066 0.000 1.662 8 M HN 0.370 nan 8.290 nan 0.000 0.440 9 Y N -0.209 120.280 120.300 0.314 0.000 2.477 9 Y HA 0.530 5.080 4.550 0.000 0.000 0.347 9 Y C -0.017 176.063 175.900 0.299 0.000 0.981 9 Y CA -0.797 57.487 58.100 0.308 0.000 1.033 9 Y CB 2.389 41.071 38.460 0.369 0.000 1.245 9 Y HN 0.649 nan 8.280 nan 0.000 0.455 10 S N 2.230 118.127 115.700 0.328 0.000 2.499 10 S HA 0.702 5.172 4.470 0.000 0.000 0.279 10 S C -0.853 173.777 174.600 0.050 0.000 1.219 10 S CA -0.252 58.043 58.200 0.158 0.000 1.062 10 S CB -0.235 62.994 63.200 0.048 0.000 0.978 10 S HN 0.704 nan 8.310 nan 0.000 0.489 11 C N 3.271 122.434 119.300 -0.229 0.000 2.889 11 C HA 1.026 5.486 4.460 0.000 0.000 0.307 11 C C 0.008 174.568 174.990 -0.717 0.000 1.251 11 C CA -0.636 58.048 59.018 -0.556 0.000 1.593 11 C CB 0.924 28.023 27.740 -1.069 0.000 2.104 11 C HN 1.063 nan 8.230 nan 0.000 0.476 12 A N 0.931 123.433 122.820 -0.531 0.000 2.589 12 A HA 0.857 5.177 4.320 0.000 0.000 0.296 12 A C -1.424 176.082 177.584 -0.130 0.000 1.062 12 A CA -0.356 51.532 52.037 -0.249 0.000 0.686 12 A CB 0.763 19.681 19.000 -0.137 0.000 1.282 12 A HN 0.731 nan 8.150 nan 0.000 0.404 13 F N 0.608 120.558 119.950 0.001 0.000 2.541 13 F HA 0.668 5.195 4.527 0.000 0.000 0.331 13 F C 0.377 175.998 175.800 -0.299 0.000 1.057 13 F CA -0.792 57.085 58.000 -0.205 0.000 0.975 13 F CB 1.887 40.724 39.000 -0.271 0.000 1.246 13 F HN 0.438 nan 8.300 nan 0.000 0.484 14 E N 1.199 121.204 120.200 -0.325 0.000 2.256 14 E HA 0.341 4.691 4.350 0.000 0.000 0.268 14 E C -0.961 175.202 176.600 -0.727 0.000 0.877 14 E CA -0.393 55.661 56.400 -0.577 0.000 0.757 14 E CB 2.335 31.355 29.700 -1.133 0.000 1.183 14 E HN 0.713 nan 8.360 nan 0.000 0.418 15 T N -1.376 113.062 114.554 -0.193 0.000 2.887 15 T HA 0.618 4.968 4.350 0.000 0.000 0.292 15 T C 0.314 175.242 174.700 0.380 0.000 1.087 15 T CA -0.771 61.328 62.100 -0.002 0.000 1.009 15 T CB 1.429 70.117 68.868 -0.301 0.000 1.203 15 T HN 0.309 nan 8.240 nan 0.000 0.518 16 T N -0.847 113.912 114.554 0.341 0.000 2.849 16 T HA 0.440 4.790 4.350 0.000 0.000 0.284 16 T C 0.820 175.639 174.700 0.198 0.000 1.004 16 T CA -0.501 61.746 62.100 0.245 0.000 1.021 16 T CB 0.585 69.551 68.868 0.163 0.000 1.013 16 T HN 0.713 nan 8.240 nan 0.000 0.527 17 T N -0.739 113.898 114.554 0.139 0.000 3.044 17 T HA 0.232 4.582 4.350 0.000 0.000 0.260 17 T C 0.341 175.096 174.700 0.092 0.000 1.019 17 T CA -0.307 61.865 62.100 0.119 0.000 0.921 17 T CB -0.004 68.922 68.868 0.096 0.000 1.053 17 T HN 0.462 nan 8.240 nan 0.000 0.533 18 K N 1.552 122.002 120.400 0.082 0.000 2.258 18 K HA 0.366 4.687 4.320 0.000 0.000 0.284 18 K C 0.965 177.595 176.600 0.050 0.000 1.051 18 K CA -0.361 55.960 56.287 0.056 0.000 0.923 18 K CB 1.476 34.001 32.500 0.042 0.000 1.046 18 K HN -0.148 nan 8.250 nan 0.000 0.474 19 V N 3.034 122.969 119.914 0.035 0.000 2.324 19 V HA -0.310 3.810 4.120 0.000 0.000 0.250 19 V C 1.476 177.578 176.094 0.013 0.000 1.060 19 V CA 1.936 64.248 62.300 0.020 0.000 1.042 19 V CB -0.538 31.293 31.823 0.013 0.000 0.650 19 V HN 0.749 nan 8.190 nan 0.000 0.450 20 E N 0.012 120.221 120.200 0.016 0.000 2.122 20 E HA -0.034 4.317 4.350 0.000 0.000 0.190 20 E C 0.937 177.550 176.600 0.021 0.000 0.977 20 E CA 0.783 57.190 56.400 0.013 0.000 0.820 20 E CB -0.138 29.569 29.700 0.011 0.000 0.770 20 E HN 0.528 nan 8.360 nan 0.000 0.462 21 D N 0.298 120.718 120.400 0.033 0.000 2.458 21 D HA 0.163 4.803 4.640 0.000 0.000 0.258 21 D C -1.634 174.711 176.300 0.074 0.000 1.134 21 D CA -0.764 53.264 54.000 0.046 0.000 0.915 21 D CB 0.494 41.317 40.800 0.039 0.000 1.028 21 D HN 0.134 nan 8.370 nan 0.000 0.508 22 C N 6.648 125.998 119.300 0.085 0.000 2.316 22 C HA 0.858 5.318 4.460 0.000 0.000 0.324 22 C C -0.724 174.395 174.990 0.214 0.000 1.226 22 C CA -0.466 58.638 59.018 0.144 0.000 1.450 22 C CB -0.706 27.083 27.740 0.081 0.000 2.123 22 C HN 0.756 nan 8.230 nan 0.000 0.454 23 R N 3.874 124.537 120.500 0.273 0.000 2.692 23 R HA 0.619 4.959 4.340 0.000 0.000 0.269 23 R C -1.920 174.424 176.300 0.073 0.000 1.030 23 R CA -0.858 55.378 56.100 0.227 0.000 0.882 23 R CB 0.806 31.199 30.300 0.154 0.000 1.250 23 R HN 0.294 nan 8.270 nan 0.000 0.465 24 V N 3.197 123.034 119.914 -0.128 0.000 2.446 24 V HA 0.046 4.167 4.120 0.000 0.000 0.276 24 V C 0.772 176.816 176.094 -0.083 0.000 1.030 24 V CA 0.029 62.106 62.300 -0.373 0.000 1.033 24 V CB 0.213 31.607 31.823 -0.715 0.000 0.993 24 V HN 0.889 nan 8.190 nan 0.000 0.477 25 W N 3.935 125.180 121.300 -0.093 0.000 3.013 25 W HA 0.664 5.325 4.660 0.000 0.000 0.280 25 W C 0.043 176.584 176.519 0.036 0.000 1.249 25 W CA 0.310 57.653 57.345 -0.005 0.000 1.577 25 W CB 0.273 29.724 29.460 -0.016 0.000 1.057 25 W HN 0.583 nan 8.180 nan 0.000 0.613 26 A N 1.452 123.969 122.820 -0.505 0.000 2.520 26 A HA 0.635 4.956 4.320 0.000 0.000 0.298 26 A C -1.945 175.476 177.584 -0.271 0.000 1.051 26 A CA -0.666 51.120 52.037 -0.419 0.000 0.690 26 A CB 0.947 19.516 19.000 -0.719 0.000 1.281 26 A HN 0.352 nan 8.150 nan 0.000 0.402 27 Y N -0.291 119.896 120.300 -0.189 0.000 2.570 27 Y HA 0.895 5.445 4.550 0.000 0.000 0.345 27 Y C -0.024 175.769 175.900 -0.179 0.000 1.014 27 Y CA -1.138 56.887 58.100 -0.125 0.000 1.063 27 Y CB 1.584 39.953 38.460 -0.152 0.000 1.272 27 Y HN 1.169 nan 8.280 nan 0.000 0.477 28 G N 1.688 110.496 108.800 0.013 0.000 2.753 28 G HA2 0.518 4.478 3.960 0.000 0.000 0.297 28 G HA3 0.518 4.478 3.960 0.000 0.000 0.297 28 G C -2.443 172.471 174.900 0.024 0.000 1.430 28 G CA -0.915 44.121 45.100 -0.107 0.000 1.040 28 G HN 1.025 nan 8.290 nan 0.000 0.530 29 Y N -0.185 120.128 120.300 0.021 0.000 2.477 29 Y HA 0.861 5.412 4.550 0.000 0.000 0.347 29 Y C -0.718 175.265 175.900 0.138 0.000 0.981 29 Y CA -2.182 55.934 58.100 0.027 0.000 1.033 29 Y CB 2.245 40.627 38.460 -0.130 0.000 1.245 29 Y HN 0.613 nan 8.280 nan 0.000 0.455 30 M N 4.207 124.085 119.600 0.464 0.000 2.326 30 M HA 0.374 4.855 4.480 0.000 0.000 0.292 30 M C -1.461 175.084 176.300 0.409 0.000 1.081 30 M CA -0.728 54.816 55.300 0.407 0.000 0.919 30 M CB 1.626 34.319 32.600 0.155 0.000 1.634 30 M HN 0.921 nan 8.290 nan 0.000 0.451 31 N N 4.321 123.195 118.700 0.291 0.000 2.434 31 N HA 0.052 4.792 4.740 0.000 0.000 0.268 31 N C 0.620 176.162 175.510 0.053 0.000 1.256 31 N CA 0.491 53.443 53.050 -0.165 0.000 0.914 31 N CB 0.415 38.809 38.487 -0.154 0.000 1.088 31 N HN 0.812 nan 8.380 nan 0.000 0.478 32 I N 2.917 123.488 120.570 0.002 0.000 2.394 32 I HA -0.208 3.962 4.170 0.000 0.000 0.251 32 I C 1.602 177.782 176.117 0.105 0.000 1.136 32 I CA 1.104 62.495 61.300 0.151 0.000 1.425 32 I CB 0.028 38.093 38.000 0.108 0.000 1.079 32 I HN 0.608 nan 8.210 nan 0.000 0.425 33 E N -0.273 119.896 120.200 -0.051 0.000 2.442 33 E HA -0.088 4.262 4.350 0.000 0.000 0.195 33 E C -0.014 176.480 176.600 -0.178 0.000 1.030 33 E CA 0.318 56.652 56.400 -0.111 0.000 0.869 33 E CB 0.234 29.870 29.700 -0.108 0.000 0.857 33 E HN 0.247 nan 8.360 nan 0.000 0.505 34 D N -0.726 119.587 120.400 -0.144 0.000 2.328 34 D HA 0.084 4.724 4.640 0.000 0.000 0.243 34 D C -0.279 176.030 176.300 0.014 0.000 1.324 34 D CA -0.348 53.582 54.000 -0.117 0.000 0.966 34 D CB 0.200 40.977 40.800 -0.037 0.000 1.324 34 D HN 0.010 nan 8.370 nan 0.000 0.549 35 H N 0.852 119.938 119.070 0.027 0.000 2.559 35 H HA 0.009 4.565 4.556 0.000 0.000 0.273 35 H C 1.922 177.290 175.328 0.067 0.000 1.000 35 H CA 0.814 56.878 56.048 0.027 0.000 1.195 35 H CB 0.522 30.273 29.762 -0.019 0.000 1.368 35 H HN 0.361 nan 8.280 nan 0.000 0.592 36 S N 0.353 116.160 115.700 0.179 0.000 2.461 36 S HA -0.121 4.349 4.470 0.000 0.000 0.228 36 S C 0.965 175.732 174.600 0.278 0.000 1.005 36 S CA 0.150 58.470 58.200 0.200 0.000 0.942 36 S CB 0.164 63.438 63.200 0.123 0.000 0.776 36 S HN 0.427 nan 8.310 nan 0.000 0.514 37 E N 0.737 121.089 120.200 0.254 0.000 2.014 37 E HA 0.401 4.751 4.350 0.000 0.000 0.275 37 E C -1.211 175.607 176.600 0.363 0.000 0.997 37 E CA -0.826 55.731 56.400 0.263 0.000 0.804 37 E CB 0.455 30.302 29.700 0.245 0.000 1.090 37 E HN 0.659 nan 8.360 nan 0.000 0.401 38 Y N 1.761 122.109 120.300 0.080 0.000 2.638 38 Y HA 0.650 5.200 4.550 0.000 0.000 0.335 38 Y C -1.748 173.983 175.900 -0.281 0.000 1.155 38 Y CA -1.363 56.703 58.100 -0.057 0.000 1.046 38 Y CB 1.308 39.726 38.460 -0.069 0.000 1.303 38 Y HN 0.223 nan 8.280 nan 0.000 0.460 39 K N 2.226 122.180 120.400 -0.744 0.000 2.525 39 K HA 0.695 5.015 4.320 0.000 0.000 0.254 39 K C -2.415 173.787 176.600 -0.664 0.000 0.934 39 K CA -0.438 55.329 56.287 -0.867 0.000 0.802 39 K CB 1.870 33.709 32.500 -1.101 0.000 1.295 39 K HN 0.842 nan 8.250 nan 0.000 0.433 40 I N 3.460 123.709 120.570 -0.536 0.000 2.418 40 I HA 0.564 4.734 4.170 0.000 0.000 0.287 40 I C 0.106 175.852 176.117 -0.619 0.000 1.008 40 I CA -0.750 60.193 61.300 -0.595 0.000 1.104 40 I CB 2.086 39.706 38.000 -0.634 0.000 1.264 40 I HN 0.787 nan 8.210 nan 0.000 0.438 41 G N 3.273 111.344 108.800 -1.215 0.000 2.816 41 G HA2 0.362 4.322 3.960 0.000 0.000 0.288 41 G HA3 0.362 4.322 3.960 0.000 0.000 0.288 41 G C -0.348 174.242 174.900 -0.517 0.000 1.334 41 G CA -0.490 44.096 45.100 -0.856 0.000 0.978 41 G HN 0.633 nan 8.290 nan 0.000 0.493 42 N N -1.579 117.077 118.700 -0.073 0.000 2.291 42 N HA 0.193 4.933 4.740 0.000 0.000 0.244 42 N C -0.409 175.220 175.510 0.199 0.000 1.216 42 N CA -0.259 52.851 53.050 0.100 0.000 0.879 42 N CB 1.181 39.774 38.487 0.178 0.000 1.167 42 N HN 0.369 nan 8.380 nan 0.000 0.515 43 S N 0.377 116.260 115.700 0.305 0.000 2.672 43 S HA 0.338 4.808 4.470 0.000 0.000 0.291 43 S C 0.435 175.178 174.600 0.239 0.000 1.145 43 S CA -0.741 57.614 58.200 0.259 0.000 1.013 43 S CB 0.779 64.119 63.200 0.232 0.000 1.017 43 S HN 0.104 nan 8.310 nan 0.000 0.487 44 L N 4.648 125.923 121.223 0.086 0.000 2.042 44 L HA 0.039 4.379 4.340 0.000 0.000 0.210 44 L C 1.610 178.443 176.870 -0.061 0.000 1.076 44 L CA 2.282 57.086 54.840 -0.059 0.000 0.749 44 L CB -0.784 41.213 42.059 -0.104 0.000 0.893 44 L HN 0.745 nan 8.230 nan 0.000 0.432 45 D N -0.373 120.089 120.400 0.104 0.000 2.133 45 D HA -0.252 4.389 4.640 0.000 0.000 0.195 45 D C 2.098 178.441 176.300 0.073 0.000 0.997 45 D CA 1.572 55.681 54.000 0.181 0.000 0.840 45 D CB -0.089 40.888 40.800 0.295 0.000 0.947 45 D HN 0.566 nan 8.370 nan 0.000 0.452 46 E N -0.803 119.463 120.200 0.110 0.000 2.058 46 E HA -0.206 4.144 4.350 0.000 0.000 0.194 46 E C 1.987 178.576 176.600 -0.019 0.000 0.997 46 E CA 0.726 57.197 56.400 0.118 0.000 0.801 46 E CB -0.207 29.654 29.700 0.269 0.000 0.746 46 E HN 0.268 nan 8.360 nan 0.000 0.450 47 F N 0.649 120.336 119.950 -0.437 0.000 2.102 47 F HA -0.203 4.324 4.527 0.001 0.000 0.298 47 F C 2.154 177.798 175.800 -0.260 0.000 1.105 47 F CA 1.330 58.952 58.000 -0.630 0.000 1.239 47 F CB -0.114 38.319 39.000 -0.945 0.000 0.991 47 F HN 0.064 nan 8.300 nan 0.000 0.474 48 M N 0.499 119.842 119.600 -0.428 0.000 2.213 48 M HA -0.103 4.377 4.480 0.000 0.000 0.263 48 M C 2.503 178.501 176.300 -0.505 0.000 1.062 48 M CA 1.476 56.325 55.300 -0.751 0.000 1.105 48 M CB -2.048 29.520 32.600 -1.720 0.000 1.385 48 M HN 0.334 nan 8.290 nan 0.000 0.417 49 A N -1.045 121.627 122.820 -0.247 0.000 1.933 49 A HA -0.221 4.099 4.320 0.000 0.000 0.218 49 A C 2.074 179.601 177.584 -0.095 0.000 1.175 49 A CA 1.558 53.554 52.037 -0.068 0.000 0.628 49 A CB -1.211 17.816 19.000 0.044 0.000 0.814 49 A HN 0.682 nan 8.150 nan 0.000 0.444 50 W N 0.702 121.801 121.300 -0.334 0.000 2.379 50 W HA -0.153 4.507 4.660 0.001 0.000 0.307 50 W C 1.926 178.142 176.519 -0.506 0.000 1.200 50 W CA 2.130 59.242 57.345 -0.388 0.000 1.297 50 W CB -0.541 28.664 29.460 -0.425 0.000 1.140 50 W HN 0.090 nan 8.180 nan 0.000 0.507 51 V N 1.868 121.367 119.914 -0.692 0.000 2.250 51 V HA -0.389 3.731 4.120 0.000 0.000 0.253 51 V C 2.375 178.079 176.094 -0.650 0.000 1.065 51 V CA 2.428 64.213 62.300 -0.858 0.000 1.039 51 V CB -1.283 30.137 31.823 -0.670 0.000 0.647 51 V HN 0.292 nan 8.190 nan 0.000 0.446 52 L N -0.953 120.019 121.223 -0.418 0.000 2.456 52 L HA -0.140 4.200 4.340 0.000 0.000 0.224 52 L C 2.361 179.079 176.870 -0.254 0.000 1.148 52 L CA 1.333 56.026 54.840 -0.244 0.000 0.825 52 L CB -0.539 41.484 42.059 -0.059 0.000 0.937 52 L HN 0.352 nan 8.230 nan 0.000 0.450 53 K N -0.492 119.686 120.400 -0.371 0.000 2.244 53 K HA 0.027 4.348 4.320 0.000 0.000 0.200 53 K C 1.957 178.319 176.600 -0.396 0.000 1.052 53 K CA 0.806 56.907 56.287 -0.310 0.000 0.980 53 K CB 0.236 32.598 32.500 -0.231 0.000 0.838 53 K HN 0.186 nan 8.250 nan 0.000 0.481 54 V N 0.162 119.663 119.914 -0.689 0.000 2.759 54 V HA -0.130 3.990 4.120 0.000 0.000 0.256 54 V C 0.462 176.314 176.094 -0.403 0.000 1.080 54 V CA 0.707 62.619 62.300 -0.646 0.000 1.101 54 V CB -1.131 30.005 31.823 -1.146 0.000 0.698 54 V HN 0.366 nan 8.190 nan 0.000 0.477 55 Q N -0.116 119.449 119.800 -0.392 0.000 2.423 55 Q HA -0.201 4.139 4.340 0.000 0.000 0.332 55 Q C 0.220 176.053 176.000 -0.279 0.000 1.355 55 Q CA 0.467 56.088 55.803 -0.304 0.000 0.947 55 Q CB -1.694 26.919 28.738 -0.207 0.000 1.189 55 Q HN 1.005 nan 8.270 nan 0.000 0.418 56 A N 0.200 122.837 122.820 -0.304 0.000 2.437 56 A HA 0.655 4.976 4.320 0.000 0.000 0.292 56 A C -0.903 176.608 177.584 -0.121 0.000 1.173 56 A CA -0.847 51.102 52.037 -0.147 0.000 0.785 56 A CB 1.216 20.213 19.000 -0.004 0.000 1.351 56 A HN 0.165 nan 8.150 nan 0.000 0.431 57 D N 1.449 121.870 120.400 0.036 0.000 2.313 57 D HA 0.489 5.130 4.640 0.000 0.000 0.239 57 D C -0.575 175.825 176.300 0.167 0.000 1.142 57 D CA 0.415 54.465 54.000 0.083 0.000 0.847 57 D CB 0.946 41.909 40.800 0.272 0.000 1.082 57 D HN 0.366 nan 8.370 nan 0.000 0.480 58 L N 2.295 123.520 121.223 0.003 0.000 2.325 58 L HA 0.449 4.789 4.340 0.000 0.000 0.278 58 L C -0.729 176.131 176.870 -0.016 0.000 1.023 58 L CA -1.000 53.918 54.840 0.130 0.000 0.811 58 L CB 0.921 43.061 42.059 0.134 0.000 1.249 58 L HN 0.259 nan 8.230 nan 0.000 0.431 59 Y N 1.556 121.980 120.300 0.207 0.000 2.350 59 Y HA 0.493 5.043 4.550 0.000 0.000 0.338 59 Y C -0.557 175.348 175.900 0.008 0.000 0.961 59 Y CA -0.373 57.855 58.100 0.214 0.000 1.100 59 Y CB 1.856 40.449 38.460 0.221 0.000 1.179 59 Y HN 0.272 nan 8.280 nan 0.000 0.454 60 F N 1.341 121.423 119.950 0.220 0.000 2.495 60 F HA 0.299 4.826 4.527 0.000 0.000 0.327 60 F C -0.048 175.839 175.800 0.145 0.000 1.103 60 F CA -0.974 57.087 58.000 0.101 0.000 0.949 60 F CB 1.161 40.145 39.000 -0.027 0.000 1.142 60 F HN 0.481 nan 8.300 nan 0.000 0.457 61 H N 3.564 122.732 119.070 0.163 0.000 2.911 61 H HA 0.225 4.781 4.556 0.000 0.000 0.273 61 H C -0.237 175.137 175.328 0.075 0.000 1.157 61 H CA -0.093 56.011 56.048 0.092 0.000 1.402 61 H CB -0.101 29.674 29.762 0.021 0.000 1.463 61 H HN 0.586 nan 8.280 nan 0.000 0.475 62 N N 3.628 122.229 118.700 -0.165 0.000 2.682 62 N HA -0.187 4.553 4.740 0.000 0.000 0.269 62 N C -0.013 175.476 175.510 -0.036 0.000 1.193 62 N CA 0.387 53.362 53.050 -0.125 0.000 0.660 62 N CB -1.126 37.276 38.487 -0.140 0.000 0.905 62 N HN 0.541 nan 8.380 nan 0.000 0.558 63 L N 2.804 124.005 121.223 -0.037 0.000 2.217 63 L HA 0.134 4.474 4.340 0.000 0.000 0.211 63 L C 2.245 178.870 176.870 -0.408 0.000 1.107 63 L CA 2.123 56.905 54.840 -0.098 0.000 0.783 63 L CB -0.437 41.664 42.059 0.070 0.000 0.919 63 L HN 0.579 nan 8.230 nan 0.000 0.442 64 K N -1.010 119.102 120.400 -0.480 0.000 2.077 64 K HA -0.315 4.005 4.320 0.000 0.000 0.213 64 K C 2.065 178.191 176.600 -0.791 0.000 1.051 64 K CA 2.454 58.139 56.287 -1.004 0.000 0.929 64 K CB -0.470 31.802 32.500 -0.379 0.000 0.715 64 K HN 0.376 nan 8.250 nan 0.000 0.451 65 F N 0.430 120.112 119.950 -0.447 0.000 2.037 65 F HA -0.055 4.473 4.527 0.000 0.000 0.291 65 F C 2.189 177.913 175.800 -0.126 0.000 1.137 65 F CA 1.710 59.575 58.000 -0.224 0.000 1.178 65 F CB -0.714 38.225 39.000 -0.102 0.000 0.995 65 F HN 0.095 nan 8.300 nan 0.000 0.472 66 A N 0.308 123.140 122.820 0.021 0.000 1.940 66 A HA -0.080 4.240 4.320 0.000 0.000 0.219 66 A C 2.400 179.864 177.584 -0.200 0.000 1.176 66 A CA 1.688 53.690 52.037 -0.058 0.000 0.631 66 A CB -1.904 16.828 19.000 -0.448 0.000 0.814 66 A HN 0.585 nan 8.150 nan 0.000 0.446 67 G N -0.449 108.079 108.800 -0.454 0.000 2.442 67 G HA2 -0.034 3.926 3.960 0.000 0.000 0.219 67 G HA3 -0.034 3.926 3.960 0.000 0.000 0.219 67 G C 1.703 176.442 174.900 -0.268 0.000 1.141 67 G CA 1.406 46.269 45.100 -0.395 0.000 0.763 67 G HN 0.826 nan 8.290 nan 0.000 0.554 68 A N 0.342 122.876 122.820 -0.477 0.000 1.933 68 A HA 0.105 4.425 4.320 0.000 0.000 0.218 68 A C 2.133 179.564 177.584 -0.256 0.000 1.175 68 A CA 1.318 53.196 52.037 -0.266 0.000 0.628 68 A CB -0.506 18.252 19.000 -0.402 0.000 0.814 68 A HN 0.319 nan 8.150 nan 0.000 0.444 69 F N -0.080 119.750 119.950 -0.199 0.000 2.186 69 F HA -0.067 4.460 4.527 0.000 0.000 0.299 69 F C 2.112 177.899 175.800 -0.022 0.000 1.090 69 F CA 1.258 59.178 58.000 -0.133 0.000 1.307 69 F CB -0.306 38.571 39.000 -0.205 0.000 1.019 69 F HN 0.136 nan 8.300 nan 0.000 0.489 70 I N -0.289 120.387 120.570 0.177 0.000 2.193 70 I HA -0.269 3.901 4.170 0.000 0.000 0.240 70 I C 2.283 178.454 176.117 0.090 0.000 1.084 70 I CA 0.814 62.200 61.300 0.142 0.000 1.365 70 I CB -0.459 37.588 38.000 0.079 0.000 1.064 70 I HN 0.020 nan 8.210 nan 0.000 0.410 71 I N 0.859 121.448 120.570 0.032 0.000 2.208 71 I HA -0.317 3.853 4.170 0.000 0.000 0.245 71 I C 2.298 178.416 176.117 0.002 0.000 1.097 71 I CA 1.647 62.913 61.300 -0.058 0.000 1.363 71 I CB -1.586 36.460 38.000 0.078 0.000 1.051 71 I HN 0.401 nan 8.210 nan 0.000 0.413 72 N N -0.002 118.708 118.700 0.018 0.000 2.094 72 N HA -0.252 4.488 4.740 0.000 0.000 0.191 72 N C 1.820 177.374 175.510 0.074 0.000 1.023 72 N CA 1.694 54.745 53.050 0.002 0.000 0.857 72 N CB -0.262 38.182 38.487 -0.072 0.000 1.013 72 N HN 0.509 nan 8.380 nan 0.000 0.426 73 W N 1.820 123.101 121.300 -0.031 0.000 2.379 73 W HA -0.010 4.650 4.660 0.000 0.000 0.307 73 W C 2.190 178.719 176.519 0.017 0.000 1.200 73 W CA 0.787 58.133 57.345 0.002 0.000 1.297 73 W CB -0.473 28.996 29.460 0.015 0.000 1.140 73 W HN -0.037 nan 8.180 nan 0.000 0.507 74 L N 0.554 121.964 121.223 0.312 0.000 1.990 74 L HA -0.288 4.052 4.340 0.000 0.000 0.213 74 L C 2.634 179.608 176.870 0.174 0.000 1.072 74 L CA 1.731 56.683 54.840 0.187 0.000 0.755 74 L CB -1.055 40.918 42.059 -0.144 0.000 0.889 74 L HN -0.018 nan 8.230 nan 0.000 0.432 75 E N 0.168 120.445 120.200 0.128 0.000 2.160 75 E HA -0.219 4.131 4.350 0.000 0.000 0.195 75 E C 2.236 178.855 176.600 0.032 0.000 0.991 75 E CA 1.220 57.707 56.400 0.146 0.000 0.810 75 E CB -0.153 29.616 29.700 0.114 0.000 0.742 75 E HN 0.508 nan 8.360 nan 0.000 0.466 76 R N 0.276 120.727 120.500 -0.082 0.000 2.276 76 R HA 0.101 4.441 4.340 0.000 0.000 0.196 76 R C 0.760 176.903 176.300 -0.262 0.000 0.961 76 R CA 0.139 56.140 56.100 -0.165 0.000 1.024 76 R CB 0.265 30.444 30.300 -0.200 0.000 0.940 76 R HN 0.005 nan 8.270 nan 0.000 0.480 77 N N 0.210 118.723 118.700 -0.313 0.000 2.535 77 N HA 0.093 4.833 4.740 0.000 0.000 0.294 77 N C -0.096 175.375 175.510 -0.065 0.000 1.408 77 N CA 0.329 53.176 53.050 -0.339 0.000 0.927 77 N CB 1.720 39.651 38.487 -0.925 0.000 1.276 77 N HN 0.283 nan 8.380 nan 0.000 0.505 78 G N 0.656 109.422 108.800 -0.056 0.000 2.160 78 G HA2 -0.287 3.673 3.960 0.000 0.000 0.251 78 G HA3 -0.287 3.673 3.960 0.000 0.000 0.251 78 G C -0.266 174.515 174.900 -0.197 0.000 1.008 78 G CA 0.007 45.037 45.100 -0.118 0.000 0.724 78 G HN 0.320 nan 8.290 nan 0.000 0.514 79 F N 0.307 120.302 119.950 0.076 0.000 2.450 79 F HA 0.679 5.207 4.527 0.000 0.000 0.332 79 F C 0.768 176.713 175.800 0.242 0.000 1.093 79 F CA -0.530 57.583 58.000 0.188 0.000 1.003 79 F CB 1.648 40.827 39.000 0.298 0.000 1.151 79 F HN -0.105 nan 8.300 nan 0.000 0.474 80 K N 1.284 121.887 120.400 0.339 0.000 2.295 80 K HA 0.261 4.581 4.320 0.000 0.000 0.239 80 K C -1.598 174.943 176.600 -0.098 0.000 0.991 80 K CA -0.980 55.420 56.287 0.189 0.000 0.845 80 K CB 2.115 34.667 32.500 0.086 0.000 1.197 80 K HN 0.660 nan 8.250 nan 0.000 0.441 81 W N 1.392 122.458 121.300 -0.389 0.000 2.316 81 W HA 0.279 4.939 4.660 0.001 0.000 0.311 81 W C -0.349 175.980 176.519 -0.316 0.000 1.217 81 W CA 0.412 57.348 57.345 -0.682 0.000 1.199 81 W CB 0.981 30.166 29.460 -0.458 0.000 1.202 81 W HN 0.354 nan 8.180 nan 0.000 0.528 82 S N 4.206 119.302 115.700 -1.006 0.000 2.566 82 S HA 0.570 5.040 4.470 0.000 0.000 0.273 82 S C 0.114 174.055 174.600 -1.098 0.000 1.157 82 S CA -0.111 57.600 58.200 -0.815 0.000 0.938 82 S CB 1.334 64.320 63.200 -0.357 0.000 1.087 82 S HN 0.836 nan 8.310 nan 0.000 0.474 83 A N 2.895 125.145 122.820 -0.951 0.000 2.218 83 A HA 0.201 4.521 4.320 0.000 0.000 0.209 83 A C 0.970 178.380 177.584 -0.290 0.000 1.168 83 A CA 0.666 52.347 52.037 -0.594 0.000 0.804 83 A CB -0.236 18.578 19.000 -0.309 0.000 0.834 83 A HN 0.773 nan 8.150 nan 0.000 0.482 84 D N -0.315 119.940 120.400 -0.241 0.000 2.349 84 D HA 0.224 4.864 4.640 0.000 0.000 0.215 84 D C 1.152 177.394 176.300 -0.096 0.000 1.016 84 D CA 1.004 54.925 54.000 -0.133 0.000 0.870 84 D CB -0.046 40.694 40.800 -0.099 0.000 0.917 84 D HN 0.494 nan 8.370 nan 0.000 0.524 85 G N 1.417 110.138 108.800 -0.132 0.000 2.353 85 G HA2 -0.272 3.688 3.960 0.000 0.000 0.294 85 G HA3 -0.272 3.688 3.960 0.000 0.000 0.294 85 G C -0.036 174.894 174.900 0.050 0.000 1.077 85 G CA -0.106 44.958 45.100 -0.060 0.000 1.098 85 G HN 0.269 nan 8.290 nan 0.000 0.511 86 L N 0.397 121.622 121.223 0.004 0.000 2.421 86 L HA 0.505 4.845 4.340 0.000 0.000 0.263 86 L C -1.599 175.314 176.870 0.073 0.000 1.122 86 L CA -2.462 52.411 54.840 0.055 0.000 0.804 86 L CB 0.953 43.007 42.059 -0.008 0.000 1.150 86 L HN 0.010 nan 8.230 nan 0.000 0.457 87 P HA 0.044 nan 4.420 nan 0.000 0.268 87 P C -0.381 176.922 177.300 0.006 0.000 1.205 87 P CA 0.106 63.240 63.100 0.058 0.000 0.771 87 P CB 0.300 32.038 31.700 0.063 0.000 0.858 88 N N -1.146 117.552 118.700 -0.003 0.000 2.741 88 N HA -0.131 4.609 4.740 0.000 0.000 0.250 88 N C -0.194 175.322 175.510 0.010 0.000 1.115 88 N CA 1.627 54.554 53.050 -0.205 0.000 0.724 88 N CB -1.478 36.789 38.487 -0.366 0.000 1.090 88 N HN 0.669 nan 8.380 nan 0.000 0.558 89 T N -2.775 111.923 114.554 0.241 0.000 2.916 89 T HA 0.738 5.088 4.350 0.000 0.000 0.292 89 T C -0.297 174.581 174.700 0.296 0.000 1.064 89 T CA -0.811 61.435 62.100 0.243 0.000 1.011 89 T CB 2.397 71.247 68.868 -0.030 0.000 1.152 89 T HN 0.211 nan 8.240 nan 0.000 0.510 90 Y N 0.061 120.413 120.300 0.087 0.000 2.598 90 Y HA 0.874 5.424 4.550 0.000 0.000 0.340 90 Y C -0.720 175.033 175.900 -0.245 0.000 1.038 90 Y CA -1.300 56.779 58.100 -0.035 0.000 1.100 90 Y CB 1.437 39.900 38.460 0.005 0.000 1.281 90 Y HN 0.827 nan 8.280 nan 0.000 0.488 91 N N -0.106 118.547 118.700 -0.080 0.000 2.242 91 N HA 0.626 5.366 4.740 0.000 0.000 0.292 91 N C -1.615 173.963 175.510 0.113 0.000 1.125 91 N CA -0.272 52.612 53.050 -0.277 0.000 0.783 91 N CB 2.377 40.694 38.487 -0.283 0.000 1.558 91 N HN 1.019 nan 8.380 nan 0.000 0.472 92 T N -0.146 114.576 114.554 0.281 0.000 2.916 92 T HA 0.619 4.969 4.350 0.000 0.000 0.292 92 T C -0.734 174.089 174.700 0.205 0.000 1.055 92 T CA -0.799 61.477 62.100 0.293 0.000 1.009 92 T CB 0.870 69.940 68.868 0.337 0.000 1.118 92 T HN 0.276 nan 8.240 nan 0.000 0.497 93 I N 2.804 123.457 120.570 0.139 0.000 2.405 93 I HA 0.424 4.595 4.170 0.000 0.000 0.280 93 I C -0.785 175.379 176.117 0.078 0.000 1.027 93 I CA -0.784 60.586 61.300 0.118 0.000 1.161 93 I CB 0.611 38.694 38.000 0.138 0.000 1.300 93 I HN 0.695 nan 8.210 nan 0.000 0.463 94 I N 5.244 125.782 120.570 -0.052 0.000 2.439 94 I HA 0.200 4.371 4.170 0.000 0.000 0.283 94 I C 0.760 176.823 176.117 -0.090 0.000 1.023 94 I CA -0.338 60.834 61.300 -0.213 0.000 1.100 94 I CB 1.926 39.550 38.000 -0.627 0.000 1.238 94 I HN 0.553 nan 8.210 nan 0.000 0.445 95 S N 5.341 121.065 115.700 0.040 0.000 2.617 95 S HA 0.326 4.796 4.470 0.000 0.000 0.259 95 S C 1.241 175.830 174.600 -0.018 0.000 1.301 95 S CA -0.450 57.775 58.200 0.042 0.000 0.984 95 S CB 1.020 64.314 63.200 0.158 0.000 0.954 95 S HN 0.647 nan 8.310 nan 0.000 0.572 96 R N -0.009 120.483 120.500 -0.013 0.000 2.139 96 R HA -0.090 4.250 4.340 0.000 0.000 0.243 96 R C 1.870 178.161 176.300 -0.015 0.000 1.145 96 R CA 2.005 58.092 56.100 -0.021 0.000 0.976 96 R CB -0.571 29.721 30.300 -0.014 0.000 0.866 96 R HN 0.698 nan 8.270 nan 0.000 0.449 97 M N -0.720 118.884 119.600 0.007 0.000 2.618 97 M HA 0.133 4.614 4.480 0.000 0.000 0.240 97 M C 0.829 177.130 176.300 0.001 0.000 1.123 97 M CA 0.644 55.952 55.300 0.013 0.000 1.060 97 M CB 0.750 33.371 32.600 0.034 0.000 1.535 97 M HN 0.385 nan 8.290 nan 0.000 0.507 98 G N 1.306 110.087 108.800 -0.033 0.000 2.160 98 G HA2 -0.188 3.773 3.960 0.000 0.000 0.244 98 G HA3 -0.188 3.773 3.960 0.000 0.000 0.244 98 G C -0.244 174.689 174.900 0.056 0.000 1.022 98 G CA -0.231 44.830 45.100 -0.065 0.000 0.741 98 G HN 0.493 nan 8.290 nan 0.000 0.508 99 Q N -0.880 118.953 119.800 0.055 0.000 2.279 99 Q HA 0.388 4.728 4.340 0.000 0.000 0.256 99 Q C -0.337 175.697 176.000 0.057 0.000 0.937 99 Q CA -0.217 55.612 55.803 0.043 0.000 0.933 99 Q CB 0.963 29.670 28.738 -0.053 0.000 1.189 99 Q HN 0.394 nan 8.270 nan 0.000 0.417 100 W N 2.497 123.681 121.300 -0.194 0.000 2.332 100 W HA 0.220 4.881 4.660 0.000 0.000 0.306 100 W C 0.341 176.763 176.519 -0.162 0.000 1.149 100 W CA -0.358 56.936 57.345 -0.085 0.000 1.271 100 W CB 0.162 29.593 29.460 -0.048 0.000 1.243 100 W HN 0.688 nan 8.180 nan 0.000 0.459 101 Y N 1.176 121.603 120.300 0.213 0.000 2.500 101 Y HA 0.328 4.878 4.550 0.000 0.000 0.284 101 Y C 0.958 177.011 175.900 0.254 0.000 1.118 101 Y CA 0.224 58.448 58.100 0.206 0.000 1.241 101 Y CB 0.470 39.016 38.460 0.143 0.000 1.171 101 Y HN 0.204 nan 8.280 nan 0.000 0.540 102 M N 0.145 119.951 119.600 0.343 0.000 2.373 102 M HA 0.368 4.848 4.480 0.000 0.000 0.290 102 M C -2.495 173.888 176.300 0.139 0.000 1.143 102 M CA -0.317 55.097 55.300 0.190 0.000 0.949 102 M CB 1.782 34.490 32.600 0.181 0.000 1.756 102 M HN -0.057 nan 8.290 nan 0.000 0.494 103 I N 3.182 123.790 120.570 0.063 0.000 2.389 103 I HA 0.325 4.496 4.170 0.000 0.000 0.288 103 I C -1.035 175.077 176.117 -0.009 0.000 0.999 103 I CA -0.433 60.922 61.300 0.091 0.000 1.129 103 I CB 1.792 39.864 38.000 0.120 0.000 1.288 103 I HN 0.527 nan 8.210 nan 0.000 0.444 104 D N 7.903 128.328 120.400 0.042 0.000 2.460 104 D HA 0.396 5.036 4.640 0.000 0.000 0.232 104 D C -0.550 175.783 176.300 0.055 0.000 1.079 104 D CA -0.298 53.712 54.000 0.016 0.000 0.864 104 D CB 0.789 41.600 40.800 0.018 0.000 1.048 104 D HN 0.297 nan 8.370 nan 0.000 0.523 105 I N 3.638 124.213 120.570 0.008 0.000 2.308 105 I HA 0.146 4.316 4.170 0.000 0.000 0.293 105 I C 0.322 176.471 176.117 0.052 0.000 1.078 105 I CA -0.641 60.656 61.300 -0.005 0.000 1.292 105 I CB 0.829 38.722 38.000 -0.178 0.000 1.423 105 I HN 0.340 nan 8.210 nan 0.000 0.493 106 C N 7.421 126.786 119.300 0.109 0.000 2.285 106 C HA 0.436 4.896 4.460 0.000 0.000 0.335 106 C C 1.289 176.367 174.990 0.148 0.000 1.267 106 C CA -0.398 58.658 59.018 0.064 0.000 1.762 106 C CB -0.205 27.521 27.740 -0.022 0.000 2.365 106 C HN 0.889 nan 8.230 nan 0.000 0.527 107 L N 4.914 126.178 121.223 0.069 0.000 2.286 107 L HA 0.473 4.813 4.340 0.000 0.000 0.203 107 L C 1.504 178.378 176.870 0.006 0.000 1.068 107 L CA 1.254 56.150 54.840 0.093 0.000 0.811 107 L CB -0.316 41.782 42.059 0.066 0.000 0.989 107 L HN 0.947 nan 8.230 nan 0.000 0.467 108 G N -2.544 106.196 108.800 -0.100 0.000 2.335 108 G HA2 0.263 4.223 3.960 0.000 0.000 0.291 108 G HA3 0.263 4.223 3.960 0.000 0.000 0.291 108 G C -2.151 172.572 174.900 -0.296 0.000 1.261 108 G CA -0.610 44.441 45.100 -0.083 0.000 0.871 108 G HN -0.239 nan 8.290 nan 0.000 0.491 109 Y N 0.346 120.644 120.300 -0.002 0.000 2.406 109 Y HA 0.634 5.185 4.550 0.000 0.000 0.340 109 Y C 0.202 176.101 175.900 -0.002 0.000 0.975 109 Y CA -0.694 57.403 58.100 -0.005 0.000 1.056 109 Y CB 2.626 41.076 38.460 -0.017 0.000 1.210 109 Y HN 0.235 nan 8.280 nan 0.000 0.448 110 K N 2.794 123.269 120.400 0.124 0.000 2.389 110 K HA 0.509 4.829 4.320 0.000 0.000 0.261 110 K C 0.525 177.179 176.600 0.090 0.000 1.014 110 K CA 0.126 56.462 56.287 0.083 0.000 0.920 110 K CB 1.255 33.780 32.500 0.042 0.000 1.149 110 K HN 0.941 nan 8.250 nan 0.000 0.444 111 G N 3.066 111.914 108.800 0.079 0.000 2.574 111 G HA2 -0.408 3.553 3.960 0.000 0.000 0.301 111 G HA3 -0.408 3.553 3.960 0.000 0.000 0.301 111 G C 0.704 175.651 174.900 0.079 0.000 1.166 111 G CA 0.625 45.761 45.100 0.059 0.000 0.971 111 G HN 0.586 nan 8.290 nan 0.000 0.542 112 K N 0.502 120.949 120.400 0.079 0.000 2.348 112 K HA 0.247 4.568 4.320 0.000 0.000 0.194 112 K C 1.306 178.018 176.600 0.188 0.000 1.052 112 K CA 0.193 56.537 56.287 0.094 0.000 1.004 112 K CB 0.226 32.753 32.500 0.044 0.000 0.873 112 K HN 0.363 nan 8.250 nan 0.000 0.523 113 R N 2.501 123.086 120.500 0.142 0.000 2.404 113 R HA -0.006 4.334 4.340 0.000 0.000 0.315 113 R C -0.765 175.589 176.300 0.089 0.000 1.032 113 R CA 0.291 56.457 56.100 0.111 0.000 0.992 113 R CB 0.261 30.601 30.300 0.065 0.000 0.959 113 R HN -0.081 nan 8.270 nan 0.000 0.428 114 K N 5.304 125.708 120.400 0.006 0.000 2.383 114 K HA 0.088 4.409 4.320 0.000 0.000 0.286 114 K C -0.491 176.032 176.600 -0.128 0.000 1.051 114 K CA -0.142 55.928 56.287 -0.361 0.000 0.974 114 K CB 0.404 32.634 32.500 -0.450 0.000 0.968 114 K HN 0.604 nan 8.250 nan 0.000 0.475 115 I N 6.579 127.015 120.570 -0.224 0.000 2.322 115 I HA 0.142 4.312 4.170 0.000 0.000 0.292 115 I C -0.133 175.994 176.117 0.018 0.000 1.060 115 I CA -0.146 61.118 61.300 -0.059 0.000 1.309 115 I CB 0.098 38.046 38.000 -0.086 0.000 1.415 115 I HN 0.799 nan 8.210 nan 0.000 0.492 116 H N 1.785 120.756 119.070 -0.166 0.000 3.042 116 H HA 0.568 5.124 4.556 0.000 0.000 0.346 116 H C -1.371 173.861 175.328 -0.160 0.000 1.294 116 H CA -1.023 54.933 56.048 -0.152 0.000 1.141 116 H CB 1.288 30.962 29.762 -0.147 0.000 1.872 116 H HN 0.217 nan 8.280 nan 0.000 0.541 117 T N 2.225 116.652 114.554 -0.211 0.000 2.807 117 T HA 0.469 4.819 4.350 0.000 0.000 0.279 117 T C -0.675 173.879 174.700 -0.243 0.000 0.993 117 T CA -0.779 61.135 62.100 -0.310 0.000 0.970 117 T CB 1.471 70.138 68.868 -0.334 0.000 0.950 117 T HN 0.464 nan 8.240 nan 0.000 0.441 118 V N 4.535 124.273 119.914 -0.294 0.000 2.417 118 V HA 0.543 4.663 4.120 0.000 0.000 0.291 118 V C -0.253 175.572 176.094 -0.449 0.000 1.024 118 V CA -0.891 61.199 62.300 -0.350 0.000 0.861 118 V CB 1.305 32.887 31.823 -0.402 0.000 0.985 118 V HN 0.789 nan 8.190 nan 0.000 0.436 119 I N 5.000 125.329 120.570 -0.403 0.000 2.378 119 I HA 0.541 4.711 4.170 0.000 0.000 0.291 119 I C -0.845 175.072 176.117 -0.334 0.000 0.992 119 I CA -0.458 60.693 61.300 -0.249 0.000 1.154 119 I CB 1.231 39.237 38.000 0.009 0.000 1.315 119 I HN 0.510 nan 8.210 nan 0.000 0.448 120 Y N 2.556 122.801 120.300 -0.092 0.000 2.621 120 Y HA 0.372 4.923 4.550 0.000 0.000 0.334 120 Y C -0.103 175.867 175.900 0.117 0.000 1.074 120 Y CA -0.949 57.125 58.100 -0.043 0.000 1.149 120 Y CB 1.506 39.801 38.460 -0.274 0.000 1.302 120 Y HN 0.402 nan 8.280 nan 0.000 0.501 121 D N 0.163 120.781 120.400 0.363 0.000 2.373 121 D HA 0.121 4.762 4.640 0.000 0.000 0.227 121 D C 0.662 177.134 176.300 0.287 0.000 1.091 121 D CA -0.070 54.084 54.000 0.258 0.000 0.840 121 D CB 1.377 42.240 40.800 0.106 0.000 1.060 121 D HN 0.599 nan 8.370 nan 0.000 0.502 122 S N 3.227 119.142 115.700 0.358 0.000 2.474 122 S HA -0.171 4.299 4.470 0.000 0.000 0.235 122 S C 1.805 176.519 174.600 0.191 0.000 0.997 122 S CA 0.090 58.496 58.200 0.343 0.000 0.949 122 S CB -0.082 63.349 63.200 0.386 0.000 0.766 122 S HN 0.461 nan 8.310 nan 0.000 0.517 123 L N 1.182 122.390 121.223 -0.024 0.000 2.362 123 L HA 0.144 4.484 4.340 0.000 0.000 0.219 123 L C 1.964 178.774 176.870 -0.100 0.000 1.134 123 L CA 1.375 56.087 54.840 -0.213 0.000 0.807 123 L CB -0.431 41.357 42.059 -0.452 0.000 0.927 123 L HN 0.132 nan 8.230 nan 0.000 0.447 124 K N -0.791 119.592 120.400 -0.029 0.000 2.262 124 K HA 0.029 4.349 4.320 0.000 0.000 0.200 124 K C 1.831 178.439 176.600 0.013 0.000 1.049 124 K CA 0.435 56.717 56.287 -0.009 0.000 0.979 124 K CB 0.015 32.544 32.500 0.048 0.000 0.773 124 K HN 0.269 nan 8.250 nan 0.000 0.474 125 K N 0.622 121.043 120.400 0.034 0.000 2.098 125 K HA 0.112 4.432 4.320 0.000 0.000 0.203 125 K C 0.832 177.430 176.600 -0.002 0.000 1.051 125 K CA 0.609 56.895 56.287 -0.001 0.000 0.957 125 K CB 0.243 32.722 32.500 -0.035 0.000 0.738 125 K HN 0.097 nan 8.250 nan 0.000 0.447 126 L N 2.960 124.201 121.223 0.029 0.000 2.433 126 L HA 0.245 4.585 4.340 0.000 0.000 0.256 126 L C -2.374 174.458 176.870 -0.063 0.000 1.063 126 L CA -1.537 53.346 54.840 0.071 0.000 0.922 126 L CB 1.880 44.018 42.059 0.132 0.000 1.238 126 L HN -0.175 nan 8.230 nan 0.000 0.466 127 P HA 0.177 nan 4.420 nan 0.000 0.226 127 P C -0.949 175.797 177.300 -0.922 0.000 1.783 127 P CA 0.319 63.079 63.100 -0.566 0.000 0.980 127 P CB -0.552 30.843 31.700 -0.509 0.000 1.967 128 F N 0.340 120.349 119.950 0.098 0.000 2.631 128 F HA 0.483 5.010 4.527 0.000 0.000 0.308 128 F C -2.363 173.539 175.800 0.170 0.000 1.097 128 F CA -2.935 55.122 58.000 0.094 0.000 0.952 128 F CB 1.133 40.177 39.000 0.073 0.000 1.307 128 F HN -0.191 nan 8.300 nan 0.000 0.450 129 P HA 0.123 nan 4.420 nan 0.000 0.272 129 P C 0.814 178.198 177.300 0.139 0.000 1.240 129 P CA -0.239 62.993 63.100 0.220 0.000 0.791 129 P CB 0.794 32.565 31.700 0.117 0.000 0.978 130 V N 1.600 121.548 119.914 0.056 0.000 2.252 130 V HA -0.295 3.825 4.120 0.000 0.000 0.249 130 V C 2.215 178.263 176.094 -0.076 0.000 1.056 130 V CA 2.037 64.274 62.300 -0.105 0.000 1.022 130 V CB -1.044 30.721 31.823 -0.098 0.000 0.641 130 V HN 0.618 nan 8.190 nan 0.000 0.445 131 K N -0.046 120.341 120.400 -0.022 0.000 2.057 131 K HA -0.252 4.069 4.320 0.000 0.000 0.207 131 K C 2.229 178.818 176.600 -0.018 0.000 1.049 131 K CA 1.831 58.108 56.287 -0.017 0.000 0.931 131 K CB -0.242 32.261 32.500 0.004 0.000 0.714 131 K HN 0.313 nan 8.250 nan 0.000 0.440 132 K N 1.419 121.822 120.400 0.004 0.000 2.063 132 K HA -0.136 4.184 4.320 0.000 0.000 0.208 132 K C 1.730 178.295 176.600 -0.058 0.000 1.048 132 K CA 1.407 57.692 56.287 -0.004 0.000 0.928 132 K CB -0.232 32.305 32.500 0.062 0.000 0.713 132 K HN 0.087 nan 8.250 nan 0.000 0.442 133 I N 0.461 120.982 120.570 -0.082 0.000 2.142 133 I HA -0.297 3.873 4.170 0.000 0.000 0.240 133 I C 2.391 178.439 176.117 -0.115 0.000 1.078 133 I CA 1.333 62.508 61.300 -0.208 0.000 1.343 133 I CB -0.537 37.217 38.000 -0.410 0.000 1.046 133 I HN 0.335 nan 8.210 nan 0.000 0.405 134 A N 0.835 123.587 122.820 -0.112 0.000 1.873 134 A HA -0.317 4.003 4.320 0.000 0.000 0.218 134 A C 2.392 179.980 177.584 0.007 0.000 1.193 134 A CA 2.343 54.347 52.037 -0.055 0.000 0.629 134 A CB -0.733 18.229 19.000 -0.065 0.000 0.826 134 A HN 0.414 nan 8.150 nan 0.000 0.447 135 K N -0.780 119.617 120.400 -0.004 0.000 2.044 135 K HA -0.243 4.077 4.320 0.000 0.000 0.210 135 K C 1.190 177.799 176.600 0.014 0.000 1.049 135 K CA 2.028 58.315 56.287 0.000 0.000 0.927 135 K CB -0.272 32.221 32.500 -0.011 0.000 0.713 135 K HN 0.426 nan 8.250 nan 0.000 0.443 136 D N -0.558 119.864 120.400 0.036 0.000 2.249 136 D HA -0.056 4.584 4.640 0.000 0.000 0.205 136 D C 1.210 177.541 176.300 0.052 0.000 0.962 136 D CA 0.738 54.750 54.000 0.020 0.000 0.860 136 D CB -0.004 40.771 40.800 -0.041 0.000 0.955 136 D HN 0.197 nan 8.370 nan 0.000 0.505 137 F N 1.155 121.040 119.950 -0.108 0.000 2.732 137 F HA 0.136 4.663 4.527 0.000 0.000 0.303 137 F C 0.623 176.388 175.800 -0.058 0.000 1.110 137 F CA -0.110 57.843 58.000 -0.079 0.000 1.355 137 F CB 0.006 38.961 39.000 -0.076 0.000 1.081 137 F HN -0.306 nan 8.300 nan 0.000 0.565 138 K N 0.776 121.227 120.400 0.084 0.000 3.096 138 K HA -0.201 4.119 4.320 0.000 0.000 0.266 138 K C -0.567 176.057 176.600 0.039 0.000 1.043 138 K CA 0.443 56.750 56.287 0.034 0.000 0.758 138 K CB -2.278 30.224 32.500 0.004 0.000 1.260 138 K HN 0.338 nan 8.250 nan 0.000 0.481 139 L N 0.167 121.416 121.223 0.043 0.000 2.334 139 L HA 0.313 4.653 4.340 0.000 0.000 0.272 139 L C 0.912 177.770 176.870 -0.019 0.000 1.020 139 L CA -0.906 53.940 54.840 0.010 0.000 0.812 139 L CB 1.522 43.578 42.059 -0.005 0.000 1.264 139 L HN -0.090 nan 8.230 nan 0.000 0.439 140 T N 1.914 116.447 114.554 -0.034 0.000 2.784 140 T HA 0.219 4.569 4.350 0.000 0.000 0.291 140 T C -0.320 174.343 174.700 -0.060 0.000 0.942 140 T CA 0.077 62.150 62.100 -0.046 0.000 1.161 140 T CB 0.730 69.567 68.868 -0.052 0.000 0.885 140 T HN 0.293 nan 8.240 nan 0.000 0.534 141 V N 6.580 126.464 119.914 -0.050 0.000 2.531 141 V HA 0.491 4.611 4.120 0.000 0.000 0.301 141 V C -0.465 175.603 176.094 -0.044 0.000 1.034 141 V CA -1.037 61.235 62.300 -0.048 0.000 0.865 141 V CB 1.390 33.194 31.823 -0.033 0.000 0.995 141 V HN 0.782 nan 8.190 nan 0.000 0.424 142 L N 6.258 127.445 121.223 -0.060 0.000 2.416 142 L HA 0.381 4.721 4.340 0.000 0.000 0.272 142 L C 0.500 177.382 176.870 0.021 0.000 1.161 142 L CA -0.142 54.646 54.840 -0.087 0.000 0.845 142 L CB 0.562 42.456 42.059 -0.274 0.000 1.119 142 L HN 0.586 nan 8.230 nan 0.000 0.464 143 K N 2.087 122.498 120.400 0.019 0.000 2.326 143 K HA 0.471 4.791 4.320 0.000 0.000 0.275 143 K C 0.606 177.312 176.600 0.178 0.000 1.018 143 K CA 0.609 56.938 56.287 0.070 0.000 0.962 143 K CB 0.778 33.299 32.500 0.035 0.000 0.953 143 K HN 0.814 nan 8.250 nan 0.000 0.475 144 G N 1.873 110.759 108.800 0.143 0.000 2.568 144 G HA2 -0.183 3.777 3.960 0.000 0.000 0.222 144 G HA3 -0.183 3.777 3.960 0.000 0.000 0.222 144 G C -1.171 173.752 174.900 0.038 0.000 1.321 144 G CA -0.494 44.674 45.100 0.112 0.000 0.893 144 G HN 0.647 nan 8.290 nan 0.000 0.569 145 D N -1.131 119.105 120.400 -0.273 0.000 2.623 145 D HA 0.400 5.040 4.640 0.000 0.000 0.241 145 D C -0.065 175.697 176.300 -0.896 0.000 1.241 145 D CA -0.535 53.097 54.000 -0.615 0.000 0.788 145 D CB 2.048 42.664 40.800 -0.307 0.000 1.413 145 D HN 0.536 nan 8.370 nan 0.000 0.429 146 I N 1.429 121.420 120.570 -0.965 0.000 2.668 146 I HA -0.079 4.091 4.170 0.000 0.000 0.285 146 I C 0.592 176.169 176.117 -0.899 0.000 1.168 146 I CA 0.250 61.088 61.300 -0.770 0.000 1.424 146 I CB 0.195 37.880 38.000 -0.525 0.000 1.377 146 I HN 0.210 nan 8.210 nan 0.000 0.560 147 D N 6.225 126.290 120.400 -0.558 0.000 2.346 147 D HA 0.004 4.644 4.640 0.000 0.000 0.260 147 D C 0.358 176.383 176.300 -0.459 0.000 1.252 147 D CA 0.374 54.101 54.000 -0.455 0.000 0.895 147 D CB 0.392 41.051 40.800 -0.236 0.000 1.097 147 D HN 0.355 nan 8.370 nan 0.000 0.489 148 Y N 1.571 121.723 120.300 -0.246 0.000 2.517 148 Y HA -0.001 4.549 4.550 0.000 0.000 0.281 148 Y C 1.112 176.927 175.900 -0.142 0.000 1.125 148 Y CA 0.048 58.031 58.100 -0.195 0.000 1.283 148 Y CB 0.254 38.611 38.460 -0.172 0.000 1.042 148 Y HN 0.497 nan 8.280 nan 0.000 0.547 149 H N 1.304 120.400 119.070 0.044 0.000 2.989 149 H HA 0.248 4.804 4.556 0.000 0.000 0.284 149 H C -0.172 175.122 175.328 -0.056 0.000 1.440 149 H CA -0.025 56.022 56.048 -0.001 0.000 1.209 149 H CB -0.501 29.262 29.762 0.002 0.000 1.453 149 H HN 0.214 nan 8.280 nan 0.000 0.550 150 K N 1.011 121.398 120.400 -0.022 0.000 2.482 150 K HA 0.186 4.506 4.320 0.000 0.000 0.251 150 K C -0.652 175.823 176.600 -0.209 0.000 0.936 150 K CA -0.575 55.643 56.287 -0.114 0.000 0.791 150 K CB 2.326 34.725 32.500 -0.168 0.000 1.213 150 K HN 0.187 nan 8.250 nan 0.000 0.428 151 E N 3.927 124.025 120.200 -0.170 0.000 2.223 151 E HA 0.116 4.466 4.350 0.000 0.000 0.282 151 E C -0.919 175.489 176.600 -0.320 0.000 1.046 151 E CA -0.253 56.032 56.400 -0.192 0.000 0.857 151 E CB 0.656 30.299 29.700 -0.095 0.000 1.055 151 E HN 0.389 nan 8.360 nan 0.000 0.409 152 R N 5.777 126.008 120.500 -0.447 0.000 2.407 152 R HA 0.321 4.661 4.340 0.000 0.000 0.298 152 R C -2.229 173.927 176.300 -0.240 0.000 1.166 152 R CA -1.704 54.015 56.100 -0.635 0.000 1.006 152 R CB 1.083 30.574 30.300 -1.349 0.000 1.145 152 R HN 0.407 nan 8.270 nan 0.000 0.538 153 P HA 0.013 nan 4.420 nan 0.000 0.272 153 P C 0.142 177.496 177.300 0.089 0.000 1.254 153 P CA -0.407 62.710 63.100 0.028 0.000 0.795 153 P CB 0.638 32.370 31.700 0.052 0.000 1.022 154 V N -0.107 119.862 119.914 0.091 0.000 2.585 154 V HA 0.315 4.435 4.120 0.000 0.000 0.296 154 V C 1.717 177.891 176.094 0.133 0.000 1.035 154 V CA 1.276 63.647 62.300 0.118 0.000 1.084 154 V CB -0.553 31.328 31.823 0.097 0.000 0.953 154 V HN 1.084 nan 8.190 nan 0.000 0.483 155 G N 3.373 112.271 108.800 0.163 0.000 2.143 155 G HA2 -0.317 3.643 3.960 0.000 0.000 0.249 155 G HA3 -0.317 3.643 3.960 0.000 0.000 0.249 155 G C 0.001 174.996 174.900 0.157 0.000 0.981 155 G CA 0.260 45.447 45.100 0.145 0.000 0.665 155 G HN 1.175 nan 8.290 nan 0.000 0.528 156 Y N 1.438 121.776 120.300 0.064 0.000 2.717 156 Y HA 0.421 4.971 4.550 0.000 0.000 0.330 156 Y C 0.684 176.628 175.900 0.073 0.000 1.217 156 Y CA 0.420 58.544 58.100 0.040 0.000 1.506 156 Y CB 0.487 38.943 38.460 -0.007 0.000 1.268 156 Y HN 0.164 nan 8.280 nan 0.000 0.561 157 K N 7.348 127.428 120.400 -0.534 0.000 2.248 157 K HA 0.330 4.651 4.320 0.000 0.000 0.281 157 K C -0.716 175.542 176.600 -0.570 0.000 1.054 157 K CA -0.244 55.812 56.287 -0.386 0.000 0.903 157 K CB 0.611 32.966 32.500 -0.241 0.000 1.077 157 K HN 0.641 nan 8.250 nan 0.000 0.474 158 I N 3.250 123.758 120.570 -0.103 0.000 2.668 158 I HA -0.091 4.079 4.170 0.000 0.000 0.285 158 I C 1.213 177.366 176.117 0.060 0.000 1.168 158 I CA 0.158 61.549 61.300 0.151 0.000 1.424 158 I CB 0.368 38.551 38.000 0.305 0.000 1.377 158 I HN 0.682 nan 8.210 nan 0.000 0.560 159 T N 3.743 118.357 114.554 0.101 0.000 2.813 159 T HA 0.188 4.539 4.350 0.000 0.000 0.297 159 T C -1.686 173.075 174.700 0.101 0.000 1.036 159 T CA -1.452 60.684 62.100 0.060 0.000 1.044 159 T CB 1.046 69.960 68.868 0.078 0.000 0.993 159 T HN 0.346 nan 8.240 nan 0.000 0.535 160 P HA -0.082 nan 4.420 nan 0.000 0.216 160 P C 1.363 178.725 177.300 0.103 0.000 1.150 160 P CA 1.215 64.323 63.100 0.013 0.000 0.837 160 P CB 0.063 31.742 31.700 -0.034 0.000 0.786 161 E N -0.275 119.994 120.200 0.114 0.000 2.107 161 E HA -0.155 4.195 4.350 0.000 0.000 0.191 161 E C 1.971 178.747 176.600 0.294 0.000 0.982 161 E CA 0.853 57.340 56.400 0.145 0.000 0.809 161 E CB -0.355 29.440 29.700 0.158 0.000 0.756 161 E HN 0.433 nan 8.360 nan 0.000 0.459 162 E N 0.441 120.831 120.200 0.317 0.000 2.077 162 E HA -0.215 4.136 4.350 0.000 0.000 0.193 162 E C 1.868 178.656 176.600 0.313 0.000 0.989 162 E CA 0.981 57.600 56.400 0.366 0.000 0.800 162 E CB -0.231 29.696 29.700 0.377 0.000 0.746 162 E HN 0.273 nan 8.360 nan 0.000 0.452 163 Y N 1.321 121.699 120.300 0.130 0.000 2.114 163 Y HA -0.334 4.217 4.550 0.000 0.000 0.282 163 Y C 2.318 178.232 175.900 0.024 0.000 1.165 163 Y CA 1.761 59.896 58.100 0.059 0.000 1.148 163 Y CB -0.305 38.175 38.460 0.034 0.000 0.972 163 Y HN 0.029 nan 8.280 nan 0.000 0.504 164 A N -0.609 122.347 122.820 0.228 0.000 1.908 164 A HA -0.247 4.074 4.320 0.000 0.000 0.218 164 A C 2.029 179.556 177.584 -0.095 0.000 1.181 164 A CA 1.943 53.993 52.037 0.023 0.000 0.627 164 A CB -1.488 17.462 19.000 -0.084 0.000 0.818 164 A HN 0.690 nan 8.150 nan 0.000 0.445 165 Y N -0.229 120.063 120.300 -0.014 0.000 2.145 165 Y HA -0.157 4.393 4.550 0.000 0.000 0.286 165 Y C 2.302 178.148 175.900 -0.090 0.000 1.145 165 Y CA 1.582 59.655 58.100 -0.045 0.000 1.148 165 Y CB -0.301 38.146 38.460 -0.022 0.000 0.981 165 Y HN 0.215 nan 8.280 nan 0.000 0.507 166 I N 0.089 120.690 120.570 0.052 0.000 2.163 166 I HA -0.348 3.822 4.170 0.000 0.000 0.243 166 I C 2.473 178.491 176.117 -0.165 0.000 1.085 166 I CA 1.609 62.856 61.300 -0.089 0.000 1.347 166 I CB -0.392 37.503 38.000 -0.175 0.000 1.044 166 I HN 0.133 nan 8.210 nan 0.000 0.408 167 K N 1.163 121.422 120.400 -0.235 0.000 2.063 167 K HA -0.251 4.069 4.320 0.000 0.000 0.208 167 K C 1.984 178.444 176.600 -0.233 0.000 1.048 167 K CA 1.864 57.975 56.287 -0.294 0.000 0.928 167 K CB -0.226 32.052 32.500 -0.369 0.000 0.713 167 K HN 0.334 nan 8.250 nan 0.000 0.442 168 N N 0.109 118.706 118.700 -0.171 0.000 2.069 168 N HA -0.189 4.551 4.740 0.000 0.000 0.191 168 N C 1.161 176.590 175.510 -0.136 0.000 1.031 168 N CA 1.855 54.816 53.050 -0.148 0.000 0.852 168 N CB -0.050 38.369 38.487 -0.114 0.000 1.018 168 N HN 0.198 nan 8.380 nan 0.000 0.423 169 D N 0.714 121.054 120.400 -0.100 0.000 2.104 169 D HA -0.164 4.476 4.640 0.000 0.000 0.194 169 D C 1.987 178.201 176.300 -0.143 0.000 0.994 169 D CA 1.504 55.443 54.000 -0.101 0.000 0.830 169 D CB -0.197 40.566 40.800 -0.062 0.000 0.959 169 D HN 0.538 nan 8.370 nan 0.000 0.452 170 I N -1.271 119.209 120.570 -0.151 0.000 2.394 170 I HA -0.211 3.959 4.170 0.000 0.000 0.251 170 I C 2.234 178.238 176.117 -0.188 0.000 1.136 170 I CA 1.238 62.447 61.300 -0.151 0.000 1.425 170 I CB -0.401 37.524 38.000 -0.125 0.000 1.079 170 I HN -0.029 nan 8.210 nan 0.000 0.425 171 Q N 1.608 121.269 119.800 -0.231 0.000 2.083 171 Q HA -0.099 4.241 4.340 0.000 0.000 0.198 171 Q C 2.320 178.144 176.000 -0.294 0.000 0.969 171 Q CA 1.787 57.404 55.803 -0.310 0.000 0.838 171 Q CB -0.086 28.471 28.738 -0.302 0.000 0.900 171 Q HN 0.625 nan 8.270 nan 0.000 0.436 172 I N 0.553 120.984 120.570 -0.231 0.000 2.264 172 I HA -0.302 3.869 4.170 0.000 0.000 0.248 172 I C 1.898 177.853 176.117 -0.269 0.000 1.111 172 I CA 0.743 61.908 61.300 -0.224 0.000 1.382 172 I CB -0.241 37.639 38.000 -0.200 0.000 1.060 172 I HN 0.334 nan 8.210 nan 0.000 0.418 173 I N 0.766 121.174 120.570 -0.270 0.000 2.286 173 I HA -0.202 3.968 4.170 0.000 0.000 0.245 173 I C 2.866 178.866 176.117 -0.195 0.000 1.104 173 I CA 1.499 62.639 61.300 -0.267 0.000 1.397 173 I CB -1.569 36.291 38.000 -0.233 0.000 1.072 173 I HN 0.169 nan 8.210 nan 0.000 0.417 174 A N 0.831 123.536 122.820 -0.190 0.000 1.892 174 A HA -0.241 4.079 4.320 0.000 0.000 0.218 174 A C 2.255 179.789 177.584 -0.083 0.000 1.188 174 A CA 1.887 53.834 52.037 -0.149 0.000 0.631 174 A CB -0.735 18.070 19.000 -0.327 0.000 0.822 174 A HN 0.488 nan 8.150 nan 0.000 0.447 175 E N -0.493 119.586 120.200 -0.200 0.000 2.077 175 E HA -0.109 4.241 4.350 0.000 0.000 0.193 175 E C 2.364 178.985 176.600 0.035 0.000 0.989 175 E CA 0.923 57.316 56.400 -0.012 0.000 0.800 175 E CB -0.292 29.373 29.700 -0.058 0.000 0.746 175 E HN 0.633 nan 8.360 nan 0.000 0.452 176 A N 1.342 124.113 122.820 -0.081 0.000 1.855 176 A HA -0.149 4.172 4.320 0.000 0.000 0.215 176 A C 2.218 179.786 177.584 -0.027 0.000 1.191 176 A CA 0.989 52.970 52.037 -0.093 0.000 0.613 176 A CB -0.701 18.000 19.000 -0.497 0.000 0.829 176 A HN 0.122 nan 8.150 nan 0.000 0.442 177 L N -1.015 120.150 121.223 -0.097 0.000 2.042 177 L HA -0.195 4.145 4.340 0.000 0.000 0.210 177 L C 2.610 179.466 176.870 -0.023 0.000 1.076 177 L CA 1.367 56.112 54.840 -0.159 0.000 0.749 177 L CB -0.530 41.426 42.059 -0.172 0.000 0.893 177 L HN 0.502 nan 8.230 nan 0.000 0.432 178 L N 0.310 121.623 121.223 0.149 0.000 2.012 178 L HA -0.219 4.121 4.340 0.000 0.000 0.210 178 L C 2.321 179.292 176.870 0.168 0.000 1.073 178 L CA 1.800 56.780 54.840 0.234 0.000 0.748 178 L CB -0.407 41.778 42.059 0.210 0.000 0.891 178 L HN 0.100 nan 8.230 nan 0.000 0.431 179 I N -0.859 119.790 120.570 0.131 0.000 2.423 179 I HA -0.312 3.858 4.170 0.000 0.000 0.254 179 I C 2.531 178.709 176.117 0.102 0.000 1.151 179 I CA 1.366 62.740 61.300 0.123 0.000 1.421 179 I CB -0.341 37.748 38.000 0.148 0.000 1.079 179 I HN 0.522 nan 8.210 nan 0.000 0.431 180 Q N 0.470 120.292 119.800 0.037 0.000 2.123 180 Q HA -0.094 4.246 4.340 0.000 0.000 0.196 180 Q C 2.234 178.198 176.000 -0.060 0.000 0.958 180 Q CA 1.220 56.992 55.803 -0.053 0.000 0.841 180 Q CB 0.037 28.656 28.738 -0.198 0.000 0.915 180 Q HN 0.431 nan 8.270 nan 0.000 0.455 181 F N 0.800 120.774 119.950 0.040 0.000 2.234 181 F HA -0.123 4.405 4.527 0.001 0.000 0.299 181 F C 2.084 177.914 175.800 0.050 0.000 1.087 181 F CA 0.839 58.859 58.000 0.033 0.000 1.340 181 F CB 0.166 39.169 39.000 0.005 0.000 1.031 181 F HN -0.052 nan 8.300 nan 0.000 0.500 182 K N -0.043 120.496 120.400 0.230 0.000 2.515 182 K HA -0.105 4.215 4.320 0.000 0.000 0.196 182 K C 1.479 178.163 176.600 0.141 0.000 1.038 182 K CA 0.532 56.912 56.287 0.154 0.000 0.967 182 K CB -0.035 32.535 32.500 0.117 0.000 0.780 182 K HN 0.307 nan 8.250 nan 0.000 0.483 183 Q N -0.950 118.946 119.800 0.160 0.000 2.356 183 Q HA 0.071 4.411 4.340 0.000 0.000 0.205 183 Q C 1.097 177.214 176.000 0.195 0.000 0.901 183 Q CA 0.720 56.635 55.803 0.186 0.000 0.938 183 Q CB 1.294 30.178 28.738 0.245 0.000 1.081 183 Q HN 0.481 nan 8.270 nan 0.000 0.517 184 G N 1.335 110.246 108.800 0.185 0.000 2.176 184 G HA2 -0.255 3.705 3.960 0.000 0.000 0.253 184 G HA3 -0.255 3.705 3.960 0.000 0.000 0.253 184 G C 0.179 175.190 174.900 0.184 0.000 0.979 184 G CA -0.039 45.171 45.100 0.184 0.000 0.641 184 G HN 0.318 nan 8.290 nan 0.000 0.530 185 L N 2.259 123.572 121.223 0.149 0.000 2.404 185 L HA 0.328 4.669 4.340 0.000 0.000 0.277 185 L C 1.121 178.006 176.870 0.025 0.000 1.184 185 L CA 0.303 55.187 54.840 0.073 0.000 1.013 185 L CB 0.196 42.260 42.059 0.008 0.000 1.318 185 L HN 0.391 nan 8.230 nan 0.000 0.435 186 D N 0.338 120.830 120.400 0.152 0.000 2.433 186 D HA 0.011 4.651 4.640 0.000 0.000 0.211 186 D C 0.804 177.236 176.300 0.221 0.000 1.114 186 D CA -0.378 53.821 54.000 0.332 0.000 0.837 186 D CB 0.484 41.532 40.800 0.413 0.000 0.984 186 D HN 0.217 nan 8.370 nan 0.000 0.505 187 R N 0.469 121.026 120.500 0.094 0.000 2.822 187 R HA 0.152 4.492 4.340 0.000 0.000 0.277 187 R C 1.442 177.748 176.300 0.009 0.000 1.102 187 R CA -0.315 55.814 56.100 0.048 0.000 1.207 187 R CB 0.513 30.829 30.300 0.028 0.000 1.139 187 R HN 0.131 nan 8.270 nan 0.000 0.557 188 M N 0.372 119.961 119.600 -0.018 0.000 2.132 188 M HA -0.127 4.353 4.480 0.000 0.000 0.263 188 M C 0.569 176.893 176.300 0.040 0.000 1.065 188 M CA 1.733 57.007 55.300 -0.043 0.000 1.122 188 M CB 0.130 32.738 32.600 0.013 0.000 1.365 188 M HN 0.747 nan 8.290 nan 0.000 0.411 189 T N -3.902 110.679 114.554 0.045 0.000 2.926 189 T HA 0.704 5.054 4.350 0.000 0.000 0.289 189 T C 0.729 175.434 174.700 0.009 0.000 1.054 189 T CA -0.497 61.636 62.100 0.055 0.000 1.015 189 T CB 1.498 70.424 68.868 0.097 0.000 1.167 189 T HN 0.163 nan 8.240 nan 0.000 0.526 190 A N 0.972 123.791 122.820 -0.001 0.000 1.902 190 A HA 0.174 4.494 4.320 0.000 0.000 0.217 190 A C 2.391 179.965 177.584 -0.017 0.000 1.181 190 A CA 2.084 54.111 52.037 -0.018 0.000 0.623 190 A CB -1.733 17.252 19.000 -0.024 0.000 0.818 190 A HN 1.205 nan 8.150 nan 0.000 0.443 191 G N -0.660 108.128 108.800 -0.019 0.000 2.440 191 G HA2 -0.185 3.776 3.960 0.000 0.000 0.218 191 G HA3 -0.185 3.776 3.960 0.000 0.000 0.218 191 G C 1.819 176.692 174.900 -0.045 0.000 1.154 191 G CA 1.396 46.472 45.100 -0.040 0.000 0.767 191 G HN 0.505 nan 8.290 nan 0.000 0.552 192 S N 0.777 116.458 115.700 -0.032 0.000 2.368 192 S HA -0.080 4.390 4.470 0.000 0.000 0.224 192 S C 2.000 176.597 174.600 -0.004 0.000 1.029 192 S CA 1.266 59.448 58.200 -0.029 0.000 0.988 192 S CB -0.247 62.942 63.200 -0.017 0.000 0.838 192 S HN 0.354 nan 8.310 nan 0.000 0.462 193 D N 1.166 121.569 120.400 0.004 0.000 2.097 193 D HA -0.054 4.586 4.640 0.000 0.000 0.195 193 D C 2.168 178.503 176.300 0.058 0.000 0.989 193 D CA 0.918 54.932 54.000 0.024 0.000 0.827 193 D CB -0.512 40.281 40.800 -0.012 0.000 0.966 193 D HN 0.249 nan 8.370 nan 0.000 0.456 194 S N 0.102 115.825 115.700 0.037 0.000 2.353 194 S HA -0.154 4.316 4.470 0.000 0.000 0.222 194 S C 1.880 176.531 174.600 0.086 0.000 1.035 194 S CA 0.722 58.978 58.200 0.093 0.000 1.025 194 S CB -0.368 62.863 63.200 0.051 0.000 0.902 194 S HN 0.157 nan 8.310 nan 0.000 0.440 195 L N 2.029 123.259 121.223 0.013 0.000 2.046 195 L HA -0.028 4.313 4.340 0.000 0.000 0.208 195 L C 2.238 179.153 176.870 0.075 0.000 1.077 195 L CA 1.979 56.826 54.840 0.012 0.000 0.747 195 L CB -0.628 41.377 42.059 -0.088 0.000 0.896 195 L HN 0.200 nan 8.230 nan 0.000 0.432 196 K N -0.812 119.623 120.400 0.058 0.000 2.057 196 K HA -0.140 4.180 4.320 0.000 0.000 0.207 196 K C 1.975 178.671 176.600 0.159 0.000 1.049 196 K CA 1.336 57.662 56.287 0.065 0.000 0.931 196 K CB -0.572 31.965 32.500 0.063 0.000 0.714 196 K HN 0.528 nan 8.250 nan 0.000 0.440 197 G N 0.703 109.672 108.800 0.282 0.000 2.418 197 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 197 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 197 G C 1.336 176.578 174.900 0.570 0.000 1.158 197 G CA 0.709 46.109 45.100 0.501 0.000 0.771 197 G HN 0.412 nan 8.290 nan 0.000 0.545 198 F N 1.265 121.348 119.950 0.221 0.000 2.186 198 F HA 0.108 4.635 4.527 0.000 0.000 0.299 198 F C 2.526 178.426 175.800 0.166 0.000 1.090 198 F CA 1.726 59.749 58.000 0.038 0.000 1.307 198 F CB -0.065 38.697 39.000 -0.395 0.000 1.019 198 F HN 0.082 nan 8.300 nan 0.000 0.489 199 K N 0.284 120.702 120.400 0.029 0.000 2.057 199 K HA -0.167 4.153 4.320 0.000 0.000 0.206 199 K C 1.735 178.282 176.600 -0.088 0.000 1.050 199 K CA 1.766 57.972 56.287 -0.136 0.000 0.935 199 K CB -0.243 32.116 32.500 -0.235 0.000 0.715 199 K HN 0.201 nan 8.250 nan 0.000 0.439 200 D N 0.638 121.045 120.400 0.012 0.000 2.103 200 D HA -0.200 4.440 4.640 0.000 0.000 0.190 200 D C 1.805 178.115 176.300 0.017 0.000 0.997 200 D CA 1.353 55.376 54.000 0.038 0.000 0.833 200 D CB -0.230 40.636 40.800 0.110 0.000 0.961 200 D HN 0.207 nan 8.370 nan 0.000 0.447 201 I N 0.468 121.067 120.570 0.048 0.000 2.163 201 I HA -0.228 3.942 4.170 0.000 0.000 0.243 201 I C 2.176 178.243 176.117 -0.083 0.000 1.085 201 I CA 0.659 61.975 61.300 0.026 0.000 1.347 201 I CB -0.082 38.007 38.000 0.150 0.000 1.044 201 I HN 0.030 nan 8.210 nan 0.000 0.408 202 I N 0.249 120.683 120.570 -0.226 0.000 2.546 202 I HA -0.072 4.098 4.170 0.000 0.000 0.255 202 I C 0.304 176.343 176.117 -0.130 0.000 1.163 202 I CA 1.018 62.162 61.300 -0.259 0.000 1.457 202 I CB -1.126 36.568 38.000 -0.511 0.000 1.092 202 I HN 0.329 nan 8.210 nan 0.000 0.434 203 T N 0.160 114.665 114.554 -0.082 0.000 0.544 203 T HA -0.140 4.210 4.350 0.000 0.000 0.774 203 T C 1.069 175.775 174.700 0.009 0.000 0.992 203 T CA 0.401 62.480 62.100 -0.036 0.000 4.075 203 T CB -0.675 68.171 68.868 -0.036 0.000 2.302 203 T HN 0.196 nan 8.240 nan 0.000 0.398 204 T N 2.095 116.650 114.554 0.002 0.000 2.665 204 T HA -0.197 4.153 4.350 0.000 0.000 0.268 204 T C 2.105 176.855 174.700 0.083 0.000 1.035 204 T CA 1.964 64.082 62.100 0.030 0.000 1.151 204 T CB -0.205 68.659 68.868 -0.007 0.000 0.862 204 T HN 0.692 nan 8.240 nan 0.000 0.438 205 K N 0.734 121.157 120.400 0.038 0.000 2.032 205 K HA -0.151 4.169 4.320 0.000 0.000 0.209 205 K C 2.397 179.008 176.600 0.018 0.000 1.048 205 K CA 1.488 57.792 56.287 0.028 0.000 0.927 205 K CB -0.105 32.398 32.500 0.005 0.000 0.712 205 K HN 0.163 nan 8.250 nan 0.000 0.441 206 K N -0.389 120.007 120.400 -0.008 0.000 2.228 206 K HA -0.102 4.218 4.320 0.000 0.000 0.202 206 K C 2.018 178.557 176.600 -0.100 0.000 1.051 206 K CA 0.709 56.952 56.287 -0.074 0.000 0.960 206 K CB -0.089 32.342 32.500 -0.114 0.000 0.743 206 K HN 0.124 nan 8.250 nan 0.000 0.458 207 F N 2.106 121.968 119.950 -0.148 0.000 2.075 207 F HA -0.195 4.332 4.527 0.000 0.000 0.297 207 F C 1.874 177.640 175.800 -0.058 0.000 1.113 207 F CA 1.682 59.615 58.000 -0.111 0.000 1.218 207 F CB 0.073 39.079 39.000 0.009 0.000 0.984 207 F HN -0.131 nan 8.300 nan 0.000 0.472 208 K N -0.014 120.544 120.400 0.262 0.000 2.281 208 K HA -0.199 4.122 4.320 0.000 0.000 0.203 208 K C 2.117 178.726 176.600 0.014 0.000 1.046 208 K CA 1.199 57.594 56.287 0.180 0.000 0.938 208 K CB -0.139 32.464 32.500 0.171 0.000 0.737 208 K HN 0.260 nan 8.250 nan 0.000 0.458 209 K N 0.727 121.087 120.400 -0.067 0.000 2.098 209 K HA -0.064 4.256 4.320 0.000 0.000 0.203 209 K C 2.086 178.584 176.600 -0.170 0.000 1.051 209 K CA 1.125 57.360 56.287 -0.086 0.000 0.957 209 K CB 0.248 32.703 32.500 -0.074 0.000 0.738 209 K HN 0.100 nan 8.250 nan 0.000 0.447 210 V N -1.601 118.072 119.914 -0.401 0.000 2.591 210 V HA 0.017 4.137 4.120 0.000 0.000 0.249 210 V C 0.863 176.499 176.094 -0.763 0.000 1.053 210 V CA 0.926 62.861 62.300 -0.609 0.000 1.068 210 V CB -0.432 30.769 31.823 -1.037 0.000 0.689 210 V HN 0.077 nan 8.190 nan 0.000 0.462 211 F N 3.485 123.125 119.950 -0.516 0.000 2.449 211 F HA 0.546 5.073 4.527 0.000 0.000 0.329 211 F C -2.336 173.340 175.800 -0.206 0.000 1.245 211 F CA -2.411 55.191 58.000 -0.663 0.000 1.193 211 F CB 0.929 39.504 39.000 -0.709 0.000 1.425 211 F HN 0.097 nan 8.300 nan 0.000 0.544 212 P HA 0.052 nan 4.420 nan 0.000 0.271 212 P C -0.075 177.406 177.300 0.301 0.000 1.218 212 P CA -0.115 63.101 63.100 0.194 0.000 0.780 212 P CB 1.003 32.812 31.700 0.181 0.000 0.901 213 T N 0.987 115.680 114.554 0.232 0.000 2.761 213 T HA 0.432 4.782 4.350 0.000 0.000 0.296 213 T C 0.495 175.298 174.700 0.172 0.000 0.934 213 T CA -0.660 61.565 62.100 0.208 0.000 1.091 213 T CB -0.230 68.730 68.868 0.153 0.000 0.896 213 T HN 0.165 nan 8.240 nan 0.000 0.515 214 L N 2.977 124.299 121.223 0.166 0.000 2.439 214 L HA 0.451 4.791 4.340 0.000 0.000 0.259 214 L C 1.176 178.089 176.870 0.071 0.000 1.129 214 L CA -1.209 53.707 54.840 0.127 0.000 0.803 214 L CB 0.758 42.891 42.059 0.124 0.000 1.161 214 L HN 0.884 nan 8.230 nan 0.000 0.462 215 S N 0.395 116.127 115.700 0.054 0.000 2.549 215 S HA 0.116 4.586 4.470 0.000 0.000 0.286 215 S C 1.166 175.766 174.600 0.000 0.000 1.314 215 S CA -0.619 57.597 58.200 0.027 0.000 1.062 215 S CB 0.516 63.730 63.200 0.023 0.000 0.865 215 S HN 0.581 nan 8.310 nan 0.000 0.498 216 L N 2.975 124.191 121.223 -0.012 0.000 2.089 216 L HA -0.147 4.193 4.340 0.000 0.000 0.213 216 L C 2.823 179.654 176.870 -0.065 0.000 1.079 216 L CA 1.694 56.510 54.840 -0.040 0.000 0.758 216 L CB -1.374 40.664 42.059 -0.036 0.000 0.891 216 L HN 0.997 nan 8.230 nan 0.000 0.433 217 G N -0.137 108.636 108.800 -0.045 0.000 2.446 217 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 217 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 217 G C 1.626 176.480 174.900 -0.078 0.000 1.168 217 G CA 0.612 45.680 45.100 -0.053 0.000 0.771 217 G HN 0.233 nan 8.290 nan 0.000 0.551 218 L N 0.079 121.273 121.223 -0.049 0.000 2.027 218 L HA -0.049 4.291 4.340 0.000 0.000 0.206 218 L C 2.605 179.416 176.870 -0.098 0.000 1.074 218 L CA 1.553 56.366 54.840 -0.047 0.000 0.745 218 L CB -0.405 41.661 42.059 0.012 0.000 0.898 218 L HN 0.253 nan 8.230 nan 0.000 0.433 219 D N 0.207 120.550 120.400 -0.095 0.000 2.116 219 D HA -0.291 4.349 4.640 0.000 0.000 0.193 219 D C 2.180 178.330 176.300 -0.251 0.000 0.998 219 D CA 1.599 55.519 54.000 -0.133 0.000 0.836 219 D CB 0.088 40.828 40.800 -0.100 0.000 0.951 219 D HN 0.044 nan 8.370 nan 0.000 0.449 220 K N 0.092 120.307 120.400 -0.307 0.000 2.097 220 K HA -0.175 4.145 4.320 0.000 0.000 0.206 220 K C 2.129 178.173 176.600 -0.927 0.000 1.049 220 K CA 1.300 57.269 56.287 -0.529 0.000 0.933 220 K CB -0.053 32.201 32.500 -0.409 0.000 0.717 220 K HN 0.167 nan 8.250 nan 0.000 0.442 221 E N -0.292 119.526 120.200 -0.636 0.000 2.072 221 E HA -0.152 4.198 4.350 0.000 0.000 0.191 221 E C 1.816 178.046 176.600 -0.617 0.000 0.985 221 E CA 1.230 57.201 56.400 -0.715 0.000 0.801 221 E CB 0.197 29.657 29.700 -0.401 0.000 0.750 221 E HN 0.117 nan 8.360 nan 0.000 0.452 222 V N 1.802 121.528 119.914 -0.312 0.000 2.343 222 V HA -0.270 3.850 4.120 0.000 0.000 0.247 222 V C 2.341 178.347 176.094 -0.147 0.000 1.051 222 V CA 2.263 64.497 62.300 -0.109 0.000 1.036 222 V CB -0.661 31.146 31.823 -0.026 0.000 0.654 222 V HN 0.358 nan 8.190 nan 0.000 0.451 223 R N -0.961 119.371 120.500 -0.279 0.000 2.316 223 R HA -0.087 4.253 4.340 0.000 0.000 0.202 223 R C 1.959 178.167 176.300 -0.154 0.000 1.029 223 R CA 1.228 57.209 56.100 -0.199 0.000 1.018 223 R CB -0.744 29.398 30.300 -0.264 0.000 0.888 223 R HN 0.526 nan 8.270 nan 0.000 0.471 224 Y N 0.691 120.856 120.300 -0.225 0.000 2.421 224 Y HA -0.048 4.502 4.550 0.000 0.000 0.292 224 Y C 2.443 178.336 175.900 -0.012 0.000 1.136 224 Y CA 0.520 58.484 58.100 -0.226 0.000 1.255 224 Y CB 0.168 38.219 38.460 -0.682 0.000 0.991 224 Y HN 0.294 nan 8.280 nan 0.000 0.552 225 A N -1.433 121.491 122.820 0.173 0.000 2.275 225 A HA 0.000 4.321 4.320 0.000 0.000 0.212 225 A C -0.039 177.586 177.584 0.069 0.000 1.201 225 A CA -0.285 51.843 52.037 0.151 0.000 0.843 225 A CB -0.690 18.386 19.000 0.127 0.000 0.873 225 A HN 0.402 nan 8.150 nan 0.000 0.492 226 Y N 0.573 120.869 120.300 -0.007 0.000 2.442 226 Y HA 0.289 4.839 4.550 0.000 0.000 0.330 226 Y C 1.283 177.204 175.900 0.034 0.000 1.129 226 Y CA 0.653 58.750 58.100 -0.005 0.000 1.365 226 Y CB 0.488 38.937 38.460 -0.018 0.000 1.233 226 Y HN 0.203 nan 8.280 nan 0.000 0.529 227 R N 2.415 122.721 120.500 -0.323 0.000 2.561 227 R HA 0.292 4.632 4.340 0.000 0.000 0.213 227 R C 0.992 177.261 176.300 -0.052 0.000 0.885 227 R CA 0.376 56.428 56.100 -0.079 0.000 1.002 227 R CB 0.859 31.139 30.300 -0.033 0.000 1.432 227 R HN 1.013 nan 8.270 nan 0.000 0.651 228 G N 0.032 108.671 108.800 -0.267 0.000 3.138 228 G HA2 -0.151 3.809 3.960 0.000 0.000 0.247 228 G HA3 -0.151 3.809 3.960 0.000 0.000 0.247 228 G C -0.133 174.844 174.900 0.129 0.000 1.642 228 G CA -0.501 44.609 45.100 0.015 0.000 1.087 228 G HN 0.563 nan 8.290 nan 0.000 0.558 229 G N -0.836 108.083 108.800 0.199 0.000 2.620 229 G HA2 0.660 4.620 3.960 0.000 0.000 0.301 229 G HA3 0.660 4.620 3.960 0.000 0.000 0.301 229 G C -1.336 173.737 174.900 0.288 0.000 1.347 229 G CA -0.153 45.088 45.100 0.235 0.000 0.971 229 G HN 1.081 nan 8.290 nan 0.000 0.488 230 F N 2.490 122.505 119.950 0.109 0.000 2.438 230 F HA 0.538 5.065 4.527 0.000 0.000 0.360 230 F C 0.180 176.028 175.800 0.081 0.000 1.118 230 F CA -0.155 57.893 58.000 0.081 0.000 1.164 230 F CB 0.996 39.961 39.000 -0.057 0.000 1.131 230 F HN 0.213 nan 8.300 nan 0.000 0.527 231 T N 6.319 120.722 114.554 -0.251 0.000 2.892 231 T HA 0.247 4.597 4.350 0.000 0.000 0.311 231 T C -1.765 172.801 174.700 -0.222 0.000 1.033 231 T CA -0.379 61.581 62.100 -0.233 0.000 0.991 231 T CB 0.276 69.147 68.868 0.005 0.000 0.981 231 T HN 0.612 nan 8.240 nan 0.000 0.457 232 W N 5.008 125.906 121.300 -0.671 0.000 3.129 232 W HA 0.716 5.376 4.660 0.000 0.000 0.333 232 W C -2.467 173.933 176.519 -0.198 0.000 1.141 232 W CA -1.137 55.938 57.345 -0.450 0.000 1.224 232 W CB 1.125 30.076 29.460 -0.848 0.000 1.393 232 W HN 0.498 nan 8.180 nan 0.000 0.499 233 L N 6.016 126.825 121.223 -0.690 0.000 2.334 233 L HA 0.507 4.847 4.340 0.000 0.000 0.276 233 L C -0.299 175.788 176.870 -1.305 0.000 1.014 233 L CA -0.446 53.994 54.840 -0.668 0.000 0.815 233 L CB 1.363 43.306 42.059 -0.193 0.000 1.268 233 L HN 0.509 nan 8.230 nan 0.000 0.428 234 N N 2.347 120.433 118.700 -1.024 0.000 2.442 234 N HA 0.003 4.743 4.740 0.000 0.000 0.265 234 N C 0.224 175.578 175.510 -0.260 0.000 1.138 234 N CA 0.227 52.848 53.050 -0.714 0.000 0.956 234 N CB 1.104 39.477 38.487 -0.190 0.000 1.067 234 N HN 0.705 nan 8.380 nan 0.000 0.474 235 D N 2.237 122.553 120.400 -0.140 0.000 2.190 235 D HA -0.187 4.453 4.640 0.000 0.000 0.200 235 D C 1.690 177.936 176.300 -0.089 0.000 0.992 235 D CA 1.243 55.212 54.000 -0.053 0.000 0.854 235 D CB 0.189 41.010 40.800 0.034 0.000 0.936 235 D HN 0.547 nan 8.370 nan 0.000 0.462 236 R N -0.697 119.704 120.500 -0.164 0.000 2.117 236 R HA -0.136 4.204 4.340 0.000 0.000 0.243 236 R C 1.205 177.221 176.300 -0.474 0.000 1.143 236 R CA 1.224 57.098 56.100 -0.377 0.000 0.968 236 R CB -0.147 29.787 30.300 -0.611 0.000 0.863 236 R HN 0.259 nan 8.270 nan 0.000 0.444 237 F N -0.018 119.871 119.950 -0.101 0.000 2.721 237 F HA 0.195 4.722 4.527 0.000 0.000 0.301 237 F C 0.634 176.409 175.800 -0.042 0.000 1.096 237 F CA -0.395 57.557 58.000 -0.079 0.000 1.308 237 F CB 0.229 39.134 39.000 -0.158 0.000 1.086 237 F HN -0.201 nan 8.300 nan 0.000 0.587 238 K N 2.317 122.760 120.400 0.072 0.000 2.491 238 K HA -0.114 4.207 4.320 0.000 0.000 0.279 238 K C 0.355 176.996 176.600 0.068 0.000 1.026 238 K CA 0.536 56.857 56.287 0.056 0.000 1.070 238 K CB -0.062 32.443 32.500 0.009 0.000 0.887 238 K HN 0.325 nan 8.250 nan 0.000 0.481 239 E N 1.576 121.828 120.200 0.087 0.000 2.476 239 E HA -0.267 4.084 4.350 0.000 0.000 0.251 239 E C -1.091 175.563 176.600 0.090 0.000 1.130 239 E CA 0.839 57.279 56.400 0.068 0.000 0.736 239 E CB -0.795 28.919 29.700 0.024 0.000 1.298 239 E HN 0.533 nan 8.360 nan 0.000 0.400 240 K N 0.734 121.219 120.400 0.141 0.000 2.397 240 K HA 0.296 4.617 4.320 0.000 0.000 0.253 240 K C -0.417 176.311 176.600 0.214 0.000 0.932 240 K CA -0.575 55.805 56.287 0.154 0.000 0.795 240 K CB 1.880 34.464 32.500 0.139 0.000 1.159 240 K HN 0.071 nan 8.250 nan 0.000 0.424 241 E N 4.665 124.988 120.200 0.206 0.000 2.351 241 E HA 0.103 4.454 4.350 0.000 0.000 0.266 241 E C -0.494 176.255 176.600 0.248 0.000 1.031 241 E CA -0.257 56.300 56.400 0.262 0.000 0.911 241 E CB 0.369 30.224 29.700 0.258 0.000 0.986 241 E HN 0.460 nan 8.360 nan 0.000 0.446 242 I N 1.343 122.089 120.570 0.292 0.000 2.910 242 I HA 0.717 4.887 4.170 0.000 0.000 0.310 242 I C 0.674 176.948 176.117 0.261 0.000 1.043 242 I CA -1.037 60.436 61.300 0.288 0.000 1.053 242 I CB 1.792 40.005 38.000 0.355 0.000 1.242 242 I HN 0.527 nan 8.210 nan 0.000 0.452 243 G N 2.294 111.221 108.800 0.213 0.000 3.022 243 G HA2 0.220 4.180 3.960 0.000 0.000 0.157 243 G HA3 0.220 4.180 3.960 0.000 0.000 0.157 243 G C -0.239 174.760 174.900 0.164 0.000 1.691 243 G CA -0.521 44.672 45.100 0.155 0.000 1.079 243 G HN 0.786 nan 8.290 nan 0.000 0.549 244 E N -0.083 120.153 120.200 0.059 0.000 2.373 244 E HA 0.465 4.816 4.350 0.000 0.000 0.267 244 E C 0.113 176.556 176.600 -0.263 0.000 1.032 244 E CA 0.243 56.606 56.400 -0.061 0.000 0.889 244 E CB 1.119 30.805 29.700 -0.024 0.000 0.984 244 E HN 0.533 nan 8.360 nan 0.000 0.425 245 G N 1.698 110.002 108.800 -0.827 0.000 2.649 245 G HA2 0.580 4.540 3.960 0.000 0.000 0.290 245 G HA3 0.580 4.540 3.960 0.000 0.000 0.290 245 G C -1.135 173.025 174.900 -1.233 0.000 1.426 245 G CA -0.810 43.627 45.100 -1.105 0.000 0.794 245 G HN 0.447 nan 8.290 nan 0.000 0.483 246 M N -0.543 118.691 119.600 -0.611 0.000 2.531 246 M HA 0.809 5.289 4.480 0.000 0.000 0.286 246 M C -1.810 174.406 176.300 -0.140 0.000 1.232 246 M CA -0.969 54.151 55.300 -0.300 0.000 0.877 246 M CB 2.181 34.666 32.600 -0.192 0.000 1.726 246 M HN 0.331 nan 8.290 nan 0.000 0.463 247 V N 2.409 122.214 119.914 -0.182 0.000 2.581 247 V HA 0.633 4.754 4.120 0.000 0.000 0.303 247 V C -1.228 174.709 176.094 -0.262 0.000 1.041 247 V CA -0.302 61.892 62.300 -0.177 0.000 0.907 247 V CB 1.900 33.589 31.823 -0.222 0.000 0.994 247 V HN 0.771 nan 8.190 nan 0.000 0.442 248 F N 1.777 121.835 119.950 0.180 0.000 2.520 248 F HA 0.543 5.070 4.527 0.000 0.000 0.322 248 F C 0.112 176.188 175.800 0.461 0.000 1.103 248 F CA -0.539 57.645 58.000 0.307 0.000 0.926 248 F CB 1.887 41.023 39.000 0.228 0.000 1.154 248 F HN 0.374 nan 8.300 nan 0.000 0.453 249 D N 2.174 122.923 120.400 0.581 0.000 2.505 249 D HA 0.332 4.973 4.640 0.000 0.000 0.249 249 D C -0.885 175.528 176.300 0.187 0.000 1.082 249 D CA -0.235 53.985 54.000 0.367 0.000 0.839 249 D CB 3.064 43.990 40.800 0.210 0.000 1.317 249 D HN 0.121 nan 8.370 nan 0.000 0.497 250 V N 3.603 123.405 119.914 -0.186 0.000 2.521 250 V HA 0.004 4.124 4.120 0.000 0.000 0.286 250 V C 0.667 176.651 176.094 -0.184 0.000 1.034 250 V CA -0.464 61.556 62.300 -0.466 0.000 1.045 250 V CB 0.429 31.771 31.823 -0.802 0.000 0.974 250 V HN 0.380 nan 8.190 nan 0.000 0.480 251 N N 3.831 122.467 118.700 -0.106 0.000 2.406 251 N HA 0.024 4.764 4.740 0.000 0.000 0.274 251 N C 0.464 175.936 175.510 -0.063 0.000 1.249 251 N CA 0.260 53.287 53.050 -0.038 0.000 0.951 251 N CB 0.580 39.072 38.487 0.009 0.000 1.241 251 N HN 0.805 nan 8.380 nan 0.000 0.485 252 S N 0.922 116.594 115.700 -0.046 0.000 3.625 252 S HA -0.173 4.297 4.470 0.000 0.000 0.426 252 S C 1.253 175.797 174.600 -0.093 0.000 0.884 252 S CA -0.047 58.134 58.200 -0.032 0.000 1.322 252 S CB -1.054 62.146 63.200 0.001 0.000 0.905 252 S HN 0.585 nan 8.310 nan 0.000 0.586 253 L N 1.786 122.897 121.223 -0.187 0.000 1.976 253 L HA -0.212 4.129 4.340 0.000 0.000 0.223 253 L C 1.804 178.486 176.870 -0.314 0.000 1.081 253 L CA 2.415 57.051 54.840 -0.339 0.000 0.784 253 L CB -0.707 41.037 42.059 -0.526 0.000 0.896 253 L HN 0.706 nan 8.230 nan 0.000 0.438 254 Y N -0.618 119.599 120.300 -0.138 0.000 2.133 254 Y HA -0.124 4.426 4.550 0.000 0.000 0.287 254 Y C -0.135 175.684 175.900 -0.134 0.000 1.134 254 Y CA 1.503 59.474 58.100 -0.215 0.000 1.133 254 Y CB -1.955 36.260 38.460 -0.409 0.000 0.987 254 Y HN 0.277 nan 8.280 nan 0.000 0.502 255 P HA -0.223 nan 4.420 nan 0.000 0.218 255 P C 1.202 178.538 177.300 0.059 0.000 1.146 255 P CA 2.140 65.278 63.100 0.064 0.000 0.813 255 P CB -0.141 31.610 31.700 0.085 0.000 0.778 256 A N -0.434 122.393 122.820 0.012 0.000 1.930 256 A HA -0.221 4.099 4.320 0.000 0.000 0.217 256 A C 2.180 179.785 177.584 0.035 0.000 1.175 256 A CA 1.385 53.431 52.037 0.015 0.000 0.627 256 A CB -1.008 17.959 19.000 -0.055 0.000 0.815 256 A HN 0.115 nan 8.150 nan 0.000 0.443 257 Q N -0.438 119.362 119.800 0.000 0.000 2.083 257 Q HA -0.048 4.292 4.340 0.000 0.000 0.198 257 Q C 2.063 178.071 176.000 0.014 0.000 0.969 257 Q CA 1.511 57.313 55.803 -0.003 0.000 0.838 257 Q CB -0.624 28.156 28.738 0.070 0.000 0.900 257 Q HN 0.766 nan 8.270 nan 0.000 0.436 258 M N -0.736 118.867 119.600 0.006 0.000 2.358 258 M HA -0.166 4.314 4.480 0.000 0.000 0.264 258 M C 1.771 178.197 176.300 0.210 0.000 1.064 258 M CA 1.305 56.576 55.300 -0.049 0.000 1.093 258 M CB -0.264 32.053 32.600 -0.471 0.000 1.401 258 M HN 0.143 nan 8.290 nan 0.000 0.440 259 Y N -0.253 120.089 120.300 0.070 0.000 2.347 259 Y HA -0.108 4.442 4.550 0.000 0.000 0.294 259 Y C 2.071 178.018 175.900 0.077 0.000 1.117 259 Y CA 1.487 59.659 58.100 0.121 0.000 1.184 259 Y CB 0.475 38.992 38.460 0.096 0.000 1.047 259 Y HN 0.187 nan 8.280 nan 0.000 0.546 260 S N -1.438 114.292 115.700 0.050 0.000 2.628 260 S HA 0.304 4.774 4.470 0.000 0.000 0.246 260 S C 0.191 174.693 174.600 -0.164 0.000 1.062 260 S CA -0.567 57.595 58.200 -0.063 0.000 1.028 260 S CB 0.258 63.468 63.200 0.017 0.000 0.985 260 S HN -0.021 nan 8.310 nan 0.000 0.551 261 R N 1.578 121.929 120.500 -0.248 0.000 2.594 261 R HA 0.313 4.653 4.340 0.000 0.000 0.272 261 R C -0.398 175.737 176.300 -0.274 0.000 1.074 261 R CA -0.732 55.042 56.100 -0.544 0.000 1.105 261 R CB 0.067 29.782 30.300 -0.975 0.000 1.008 261 R HN 0.257 nan 8.270 nan 0.000 0.472 262 L N 3.566 124.647 121.223 -0.238 0.000 2.530 262 L HA 0.134 4.474 4.340 0.000 0.000 0.273 262 L C -0.592 176.392 176.870 0.191 0.000 1.141 262 L CA 0.733 55.600 54.840 0.045 0.000 0.905 262 L CB -0.105 42.039 42.059 0.141 0.000 1.202 262 L HN 0.380 nan 8.230 nan 0.000 0.473 263 L N 7.129 128.434 121.223 0.137 0.000 2.323 263 L HA 0.687 5.027 4.340 0.000 0.000 0.265 263 L C -2.193 174.706 176.870 0.048 0.000 1.012 263 L CA -1.980 52.939 54.840 0.132 0.000 0.820 263 L CB 2.141 44.338 42.059 0.231 0.000 1.334 263 L HN 0.469 nan 8.230 nan 0.000 0.427 264 P HA 0.276 nan 4.420 nan 0.000 0.281 264 P C -1.837 175.636 177.300 0.289 0.000 1.249 264 P CA -0.139 62.915 63.100 -0.078 0.000 0.810 264 P CB 1.045 32.424 31.700 -0.535 0.000 1.008 265 Y N -1.828 118.571 120.300 0.166 0.000 2.638 265 Y HA 0.640 5.190 4.550 0.000 0.000 0.335 265 Y C 0.071 176.047 175.900 0.128 0.000 1.155 265 Y CA -0.540 57.601 58.100 0.069 0.000 1.046 265 Y CB 0.544 38.908 38.460 -0.159 0.000 1.303 265 Y HN 0.926 nan 8.280 nan 0.000 0.460 266 G N 1.308 110.162 108.800 0.089 0.000 2.750 266 G HA2 -0.156 3.804 3.960 0.000 0.000 0.228 266 G HA3 -0.156 3.804 3.960 0.000 0.000 0.228 266 G C -0.964 174.099 174.900 0.272 0.000 1.367 266 G CA -0.095 45.066 45.100 0.102 0.000 0.871 266 G HN 1.029 nan 8.290 nan 0.000 0.560 267 E N 1.888 122.215 120.200 0.211 0.000 2.328 267 E HA 0.427 4.777 4.350 0.000 0.000 0.265 267 E C -1.149 175.596 176.600 0.242 0.000 1.057 267 E CA -0.730 55.812 56.400 0.236 0.000 0.916 267 E CB 0.537 30.332 29.700 0.158 0.000 0.993 267 E HN 0.446 nan 8.360 nan 0.000 0.446 268 P HA 0.107 nan 4.420 nan 0.000 0.272 268 P C -0.469 176.797 177.300 -0.057 0.000 1.240 268 P CA 0.061 63.128 63.100 -0.055 0.000 0.791 268 P CB 0.717 32.270 31.700 -0.244 0.000 0.978 269 I N 0.600 121.075 120.570 -0.159 0.000 2.418 269 I HA 0.165 4.335 4.170 0.000 0.000 0.287 269 I C -0.089 175.981 176.117 -0.078 0.000 1.008 269 I CA -1.207 60.007 61.300 -0.144 0.000 1.104 269 I CB 2.084 39.887 38.000 -0.328 0.000 1.264 269 I HN -0.023 nan 8.210 nan 0.000 0.438 270 V N 7.385 127.263 119.914 -0.059 0.000 2.508 270 V HA 0.129 4.249 4.120 0.000 0.000 0.281 270 V C -0.184 175.910 176.094 -0.000 0.000 1.041 270 V CA 0.050 62.304 62.300 -0.076 0.000 1.016 270 V CB 0.116 31.910 31.823 -0.048 0.000 0.984 270 V HN 0.494 nan 8.190 nan 0.000 0.478 271 F N 2.881 122.829 119.950 -0.004 0.000 2.561 271 F HA 0.826 5.353 4.527 0.000 0.000 0.321 271 F C -0.161 175.652 175.800 0.021 0.000 1.065 271 F CA -1.191 56.801 58.000 -0.013 0.000 0.934 271 F CB 1.184 40.166 39.000 -0.029 0.000 1.215 271 F HN 0.306 nan 8.300 nan 0.000 0.471 272 E N 1.085 121.417 120.200 0.220 0.000 2.227 272 E HA 0.559 4.909 4.350 0.000 0.000 0.268 272 E C 0.495 177.246 176.600 0.252 0.000 0.990 272 E CA 0.224 56.712 56.400 0.148 0.000 0.856 272 E CB 1.392 31.139 29.700 0.078 0.000 1.159 272 E HN 1.115 nan 8.360 nan 0.000 0.401 273 G N 2.148 111.058 108.800 0.183 0.000 2.562 273 G HA2 -0.301 3.659 3.960 0.000 0.000 0.250 273 G HA3 -0.301 3.659 3.960 0.000 0.000 0.250 273 G C -0.202 174.847 174.900 0.248 0.000 1.269 273 G CA 0.159 45.358 45.100 0.165 0.000 0.919 273 G HN 0.521 nan 8.290 nan 0.000 0.574 274 K N -0.181 120.238 120.400 0.032 0.000 2.249 274 K HA 0.450 4.770 4.320 0.000 0.000 0.280 274 K C 0.205 176.662 176.600 -0.240 0.000 1.033 274 K CA -0.617 55.542 56.287 -0.213 0.000 0.946 274 K CB 0.467 32.515 32.500 -0.753 0.000 1.005 274 K HN 0.682 nan 8.250 nan 0.000 0.469 275 Y N 4.457 124.489 120.300 -0.447 0.000 2.620 275 Y HA 0.136 4.686 4.550 0.000 0.000 0.330 275 Y C -0.496 175.048 175.900 -0.593 0.000 1.186 275 Y CA -0.221 57.302 58.100 -0.961 0.000 1.467 275 Y CB 0.534 38.291 38.460 -1.172 0.000 1.262 275 Y HN 0.269 nan 8.280 nan 0.000 0.550 276 V N 5.917 125.105 119.914 -1.209 0.000 2.435 276 V HA 0.215 4.335 4.120 0.000 0.000 0.290 276 V C -0.199 175.231 176.094 -1.107 0.000 1.030 276 V CA -1.443 60.343 62.300 -0.856 0.000 0.881 276 V CB 0.999 32.530 31.823 -0.487 0.000 0.983 276 V HN 1.016 nan 8.190 nan 0.000 0.445 277 W N 5.018 125.903 121.300 -0.691 0.000 2.493 277 W HA 0.124 4.785 4.660 0.000 0.000 0.337 277 W C -0.825 175.538 176.519 -0.259 0.000 1.234 277 W CA 0.856 58.003 57.345 -0.331 0.000 1.286 277 W CB 0.587 30.002 29.460 -0.075 0.000 1.188 277 W HN 0.971 nan 8.180 nan 0.000 0.564 278 D N 4.764 124.562 120.400 -1.003 0.000 2.602 278 D HA 0.044 4.684 4.640 0.000 0.000 0.245 278 D C 0.911 176.637 176.300 -0.956 0.000 1.325 278 D CA -0.354 53.187 54.000 -0.766 0.000 0.952 278 D CB 0.981 41.550 40.800 -0.385 0.000 1.317 278 D HN 0.581 nan 8.370 nan 0.000 0.577 279 E N 1.896 121.587 120.200 -0.848 0.000 2.338 279 E HA -0.125 4.225 4.350 0.000 0.000 0.197 279 E C 0.311 176.749 176.600 -0.269 0.000 1.007 279 E CA 0.753 56.815 56.400 -0.565 0.000 0.849 279 E CB 0.215 29.864 29.700 -0.085 0.000 0.774 279 E HN 0.256 nan 8.360 nan 0.000 0.506 280 D N -0.021 120.263 120.400 -0.193 0.000 2.249 280 D HA -0.059 4.581 4.640 0.000 0.000 0.205 280 D C -0.224 175.889 176.300 -0.312 0.000 0.962 280 D CA 0.879 54.783 54.000 -0.159 0.000 0.860 280 D CB 0.169 40.952 40.800 -0.028 0.000 0.955 280 D HN 0.292 nan 8.370 nan 0.000 0.505 281 Y N 0.098 120.288 120.300 -0.185 0.000 2.658 281 Y HA 0.240 4.790 4.550 0.000 0.000 0.362 281 Y C -1.727 174.135 175.900 -0.063 0.000 1.017 281 Y CA -1.775 56.271 58.100 -0.091 0.000 1.134 281 Y CB 1.579 40.011 38.460 -0.045 0.000 1.144 281 Y HN -0.062 nan 8.280 nan 0.000 0.655 282 P HA 0.010 nan 4.420 nan 0.000 0.240 282 P C -0.086 177.358 177.300 0.240 0.000 1.190 282 P CA 0.852 63.947 63.100 -0.008 0.000 0.781 282 P CB 1.039 32.776 31.700 0.063 0.000 0.931 283 L N 1.143 122.476 121.223 0.183 0.000 2.331 283 L HA 0.498 4.839 4.340 0.000 0.000 0.275 283 L C 0.645 177.716 176.870 0.336 0.000 1.022 283 L CA -0.923 54.020 54.840 0.172 0.000 0.812 283 L CB 1.361 43.319 42.059 -0.167 0.000 1.257 283 L HN 0.128 nan 8.230 nan 0.000 0.435 284 H N 1.367 120.580 119.070 0.240 0.000 2.990 284 H HA 0.587 5.143 4.556 0.000 0.000 0.336 284 H C -1.696 173.918 175.328 0.477 0.000 1.306 284 H CA -0.973 55.257 56.048 0.303 0.000 1.118 284 H CB 2.008 31.649 29.762 -0.202 0.000 1.856 284 H HN 0.449 nan 8.280 nan 0.000 0.538 285 I N 1.760 122.650 120.570 0.533 0.000 2.436 285 I HA 0.149 4.319 4.170 0.000 0.000 0.289 285 I C -0.610 175.782 176.117 0.459 0.000 1.010 285 I CA -0.614 60.918 61.300 0.386 0.000 1.098 285 I CB 2.122 40.405 38.000 0.471 0.000 1.266 285 I HN 0.447 nan 8.210 nan 0.000 0.434 286 Q N 5.551 125.570 119.800 0.365 0.000 2.322 286 Q HA 0.255 4.595 4.340 0.000 0.000 0.265 286 Q C -0.843 175.170 176.000 0.021 0.000 0.985 286 Q CA -0.441 55.564 55.803 0.336 0.000 0.849 286 Q CB 1.078 30.092 28.738 0.461 0.000 1.274 286 Q HN 0.579 nan 8.270 nan 0.000 0.449 287 H N 5.690 124.482 119.070 -0.464 0.000 2.761 287 H HA 0.341 4.897 4.556 0.000 0.000 0.284 287 H C -0.911 174.124 175.328 -0.489 0.000 1.105 287 H CA -0.390 55.054 56.048 -1.005 0.000 1.352 287 H CB 0.473 29.088 29.762 -1.912 0.000 1.423 287 H HN 0.687 nan 8.280 nan 0.000 0.464 288 I N 4.889 125.233 120.570 -0.376 0.000 2.750 288 I HA 0.445 4.615 4.170 0.000 0.000 0.308 288 I C -0.871 175.018 176.117 -0.381 0.000 1.016 288 I CA -1.045 60.034 61.300 -0.369 0.000 1.098 288 I CB 1.529 39.380 38.000 -0.248 0.000 1.279 288 I HN 0.624 nan 8.210 nan 0.000 0.454 289 R N 4.798 125.088 120.500 -0.351 0.000 2.621 289 R HA 0.649 4.989 4.340 0.000 0.000 0.284 289 R C -1.558 174.636 176.300 -0.177 0.000 0.998 289 R CA -0.355 55.608 56.100 -0.229 0.000 0.895 289 R CB 1.850 32.010 30.300 -0.233 0.000 1.195 289 R HN 0.936 nan 8.270 nan 0.000 0.450 290 C N -0.298 118.951 119.300 -0.085 0.000 3.167 290 C HA 0.492 4.952 4.460 0.000 0.000 0.348 290 C C -1.329 173.667 174.990 0.010 0.000 1.394 290 C CA -0.983 58.012 59.018 -0.039 0.000 1.204 290 C CB 1.328 29.047 27.740 -0.035 0.000 1.467 290 C HN 0.860 nan 8.230 nan 0.000 0.446 291 E N 0.013 120.231 120.200 0.029 0.000 2.235 291 E HA 0.869 5.219 4.350 0.000 0.000 0.265 291 E C -1.250 175.451 176.600 0.168 0.000 0.940 291 E CA -0.342 56.029 56.400 -0.048 0.000 0.819 291 E CB 2.141 31.779 29.700 -0.104 0.000 1.206 291 E HN 0.682 nan 8.360 nan 0.000 0.409 292 F N -1.290 118.716 119.950 0.093 0.000 2.654 292 F HA 0.596 5.123 4.527 0.000 0.000 0.308 292 F C -1.056 174.887 175.800 0.237 0.000 1.108 292 F CA -1.058 57.046 58.000 0.174 0.000 0.957 292 F CB 1.377 40.364 39.000 -0.021 0.000 1.309 292 F HN 0.075 nan 8.300 nan 0.000 0.446 293 E N 2.249 122.794 120.200 0.574 0.000 2.256 293 E HA 0.356 4.707 4.350 0.000 0.000 0.268 293 E C -1.434 175.449 176.600 0.472 0.000 0.877 293 E CA -0.958 55.709 56.400 0.446 0.000 0.757 293 E CB 3.040 32.921 29.700 0.302 0.000 1.183 293 E HN 0.805 nan 8.360 nan 0.000 0.418 294 L N 2.475 123.912 121.223 0.358 0.000 2.490 294 L HA 0.073 4.413 4.340 0.000 0.000 0.274 294 L C 0.287 177.133 176.870 -0.039 0.000 1.201 294 L CA 0.592 55.396 54.840 -0.060 0.000 0.869 294 L CB 0.184 42.207 42.059 -0.059 0.000 1.123 294 L HN 0.324 nan 8.230 nan 0.000 0.484 295 K N 3.104 123.403 120.400 -0.169 0.000 2.219 295 K HA 0.119 4.439 4.320 0.000 0.000 0.258 295 K C -0.234 176.372 176.600 0.010 0.000 1.008 295 K CA -0.351 55.882 56.287 -0.091 0.000 0.928 295 K CB 0.475 32.821 32.500 -0.257 0.000 0.983 295 K HN 0.620 nan 8.250 nan 0.000 0.484 296 E N -0.005 120.221 120.200 0.045 0.000 2.384 296 E HA 0.049 4.399 4.350 0.000 0.000 0.266 296 E C 0.474 177.063 176.600 -0.020 0.000 1.012 296 E CA 0.830 57.251 56.400 0.036 0.000 0.901 296 E CB 0.363 30.084 29.700 0.036 0.000 0.967 296 E HN 0.709 nan 8.360 nan 0.000 0.435 297 G N 2.924 111.640 108.800 -0.141 0.000 2.153 297 G HA2 -0.304 3.656 3.960 0.000 0.000 0.252 297 G HA3 -0.304 3.656 3.960 0.000 0.000 0.252 297 G C -0.621 173.543 174.900 -1.227 0.000 0.994 297 G CA 0.471 45.212 45.100 -0.599 0.000 0.698 297 G HN 0.475 nan 8.290 nan 0.000 0.521 298 Y N -0.855 119.032 120.300 -0.689 0.000 2.509 298 Y HA 0.669 5.219 4.550 0.000 0.000 0.341 298 Y C 1.051 176.747 175.900 -0.340 0.000 1.038 298 Y CA -1.159 56.575 58.100 -0.610 0.000 1.089 298 Y CB 1.229 39.361 38.460 -0.548 0.000 1.241 298 Y HN 0.103 nan 8.280 nan 0.000 0.468 299 I N 5.064 125.616 120.570 -0.031 0.000 2.474 299 I HA 0.191 4.361 4.170 0.000 0.000 0.287 299 I C -2.224 173.760 176.117 -0.221 0.000 1.048 299 I CA -1.906 59.262 61.300 -0.220 0.000 1.383 299 I CB 0.819 38.596 38.000 -0.372 0.000 1.412 299 I HN 0.306 nan 8.210 nan 0.000 0.531 300 P HA 0.105 nan 4.420 nan 0.000 0.269 300 P C -0.098 177.163 177.300 -0.065 0.000 1.209 300 P CA 0.049 63.099 63.100 -0.082 0.000 0.776 300 P CB 0.856 32.632 31.700 0.127 0.000 0.876 301 T N 0.795 115.492 114.554 0.240 0.000 3.115 301 T HA 0.241 4.592 4.350 0.000 0.000 0.256 301 T C 0.795 175.703 174.700 0.345 0.000 0.970 301 T CA 0.051 62.228 62.100 0.127 0.000 1.010 301 T CB -0.014 68.828 68.868 -0.043 0.000 1.151 301 T HN 0.224 nan 8.240 nan 0.000 0.479 302 I N 2.237 122.920 120.570 0.187 0.000 2.529 302 I HA 0.340 4.511 4.170 0.000 0.000 0.284 302 I C 0.058 176.242 176.117 0.112 0.000 1.082 302 I CA -0.047 61.222 61.300 -0.052 0.000 1.406 302 I CB 0.757 38.374 38.000 -0.639 0.000 1.405 302 I HN 0.090 nan 8.210 nan 0.000 0.548 303 Q N 6.210 126.032 119.800 0.036 0.000 2.304 303 Q HA 0.549 4.889 4.340 0.000 0.000 0.270 303 Q C -1.328 174.704 176.000 0.053 0.000 1.035 303 Q CA -0.599 55.181 55.803 -0.038 0.000 0.781 303 Q CB 2.135 30.728 28.738 -0.243 0.000 1.261 303 Q HN 0.594 nan 8.270 nan 0.000 0.444 304 I N 4.185 124.835 120.570 0.134 0.000 2.412 304 I HA 0.215 4.385 4.170 0.000 0.000 0.279 304 I C 0.469 176.732 176.117 0.243 0.000 1.063 304 I CA -0.346 61.062 61.300 0.180 0.000 1.193 304 I CB 0.994 39.128 38.000 0.223 0.000 1.370 304 I HN 0.527 nan 8.210 nan 0.000 0.479 305 K N 3.154 123.640 120.400 0.144 0.000 2.217 305 K HA 0.051 4.371 4.320 0.000 0.000 0.202 305 K C 0.999 177.491 176.600 -0.179 0.000 1.051 305 K CA 0.786 57.123 56.287 0.084 0.000 0.952 305 K CB 0.182 32.724 32.500 0.071 0.000 0.736 305 K HN 0.371 nan 8.250 nan 0.000 0.453 306 R N 0.853 121.290 120.500 -0.106 0.000 2.358 306 R HA 0.267 4.607 4.340 0.000 0.000 0.309 306 R C -1.488 174.757 176.300 -0.092 0.000 1.026 306 R CA -0.080 55.918 56.100 -0.170 0.000 0.909 306 R CB 1.193 31.450 30.300 -0.072 0.000 1.153 306 R HN -0.035 nan 8.270 nan 0.000 0.515 307 S N 1.846 117.462 115.700 -0.140 0.000 2.633 307 S HA 0.235 4.705 4.470 0.000 0.000 0.271 307 S C 0.321 174.981 174.600 0.099 0.000 1.112 307 S CA -0.760 57.464 58.200 0.040 0.000 0.828 307 S CB 1.323 64.623 63.200 0.165 0.000 1.086 307 S HN 0.739 nan 8.310 nan 0.000 0.461 308 R N 0.440 121.024 120.500 0.141 0.000 2.061 308 R HA 0.005 4.345 4.340 0.000 0.000 0.230 308 R C 1.771 178.211 176.300 0.234 0.000 1.140 308 R CA 1.851 58.048 56.100 0.162 0.000 0.940 308 R CB -0.479 29.905 30.300 0.139 0.000 0.839 308 R HN 0.649 nan 8.270 nan 0.000 0.429 309 F N 1.126 121.149 119.950 0.122 0.000 2.206 309 F HA -0.107 4.420 4.527 0.000 0.000 0.298 309 F C 0.586 176.463 175.800 0.128 0.000 1.090 309 F CA 0.189 58.247 58.000 0.095 0.000 1.323 309 F CB -0.369 38.660 39.000 0.048 0.000 1.028 309 F HN 0.005 nan 8.300 nan 0.000 0.492 310 Y N 2.954 123.373 120.300 0.198 0.000 3.164 310 Y HA -0.247 4.303 4.550 0.000 0.000 0.376 310 Y C -0.506 175.414 175.900 0.032 0.000 1.166 310 Y CA -0.055 58.116 58.100 0.119 0.000 1.568 310 Y CB -0.083 38.429 38.460 0.087 0.000 1.042 310 Y HN 0.021 nan 8.280 nan 0.000 0.596 311 K N 5.220 125.308 120.400 -0.520 0.000 2.259 311 K HA 0.336 4.656 4.320 0.000 0.000 0.252 311 K C 0.994 177.168 176.600 -0.709 0.000 0.936 311 K CA -0.252 55.558 56.287 -0.795 0.000 0.810 311 K CB 1.766 34.072 32.500 -0.323 0.000 1.143 311 K HN 0.976 nan 8.250 nan 0.000 0.427 312 G N 2.232 110.633 108.800 -0.666 0.000 2.900 312 G HA2 -0.276 3.684 3.960 0.000 0.000 0.212 312 G HA3 -0.276 3.684 3.960 0.000 0.000 0.212 312 G C 0.649 175.578 174.900 0.048 0.000 1.359 312 G CA 0.867 45.942 45.100 -0.041 0.000 0.800 312 G HN 0.689 nan 8.290 nan 0.000 0.680 313 N N 1.361 120.055 118.700 -0.010 0.000 2.238 313 N HA 0.096 4.836 4.740 0.000 0.000 0.222 313 N C -0.076 175.377 175.510 -0.096 0.000 1.133 313 N CA 0.079 53.103 53.050 -0.044 0.000 0.854 313 N CB 0.706 39.203 38.487 0.016 0.000 1.041 313 N HN 0.758 nan 8.380 nan 0.000 0.510 314 E N 0.522 120.689 120.200 -0.055 0.000 2.283 314 E HA 0.127 4.477 4.350 0.000 0.000 0.278 314 E C -1.026 175.578 176.600 0.007 0.000 1.027 314 E CA -0.601 55.824 56.400 0.042 0.000 0.843 314 E CB 0.549 30.300 29.700 0.086 0.000 1.062 314 E HN 0.052 nan 8.360 nan 0.000 0.401 315 Y N 2.702 123.142 120.300 0.233 0.000 2.402 315 Y HA 0.140 4.690 4.550 0.000 0.000 0.333 315 Y C 0.280 176.344 175.900 0.273 0.000 1.076 315 Y CA -0.410 57.831 58.100 0.236 0.000 1.299 315 Y CB 0.670 39.258 38.460 0.215 0.000 1.197 315 Y HN 0.403 nan 8.280 nan 0.000 0.517 316 L N 4.584 126.049 121.223 0.403 0.000 2.349 316 L HA 0.171 4.511 4.340 0.000 0.000 0.275 316 L C 1.480 178.682 176.870 0.554 0.000 1.115 316 L CA -0.270 54.834 54.840 0.439 0.000 0.820 316 L CB 0.879 43.233 42.059 0.492 0.000 1.135 316 L HN 0.657 nan 8.230 nan 0.000 0.445 317 K N 1.124 121.793 120.400 0.449 0.000 2.314 317 K HA 0.062 4.382 4.320 0.000 0.000 0.198 317 K C 0.328 177.203 176.600 0.457 0.000 1.045 317 K CA 0.369 56.900 56.287 0.406 0.000 0.988 317 K CB 0.502 33.169 32.500 0.278 0.000 0.783 317 K HN 0.645 nan 8.250 nan 0.000 0.484 318 S N -2.034 113.914 115.700 0.413 0.000 2.587 318 S HA 0.211 4.681 4.470 0.000 0.000 0.269 318 S C 0.078 174.493 174.600 -0.309 0.000 1.154 318 S CA -0.531 57.739 58.200 0.116 0.000 0.824 318 S CB 1.330 64.563 63.200 0.056 0.000 1.118 318 S HN 0.019 nan 8.310 nan 0.000 0.462 319 S N 0.927 116.149 115.700 -0.796 0.000 2.453 319 S HA 0.237 4.707 4.470 0.000 0.000 0.231 319 S C 1.601 175.856 174.600 -0.576 0.000 1.005 319 S CA 0.928 58.596 58.200 -0.886 0.000 0.949 319 S CB -0.482 62.208 63.200 -0.850 0.000 0.774 319 S HN 1.928 nan 8.310 nan 0.000 0.510 320 G N 0.578 109.141 108.800 -0.396 0.000 2.155 320 G HA2 -0.140 3.820 3.960 0.000 0.000 0.257 320 G HA3 -0.140 3.820 3.960 0.000 0.000 0.257 320 G C 0.912 175.478 174.900 -0.557 0.000 0.983 320 G CA 0.379 45.248 45.100 -0.385 0.000 0.676 320 G HN 1.423 nan 8.290 nan 0.000 0.528 321 G N -1.472 107.045 108.800 -0.472 0.000 2.157 321 G HA2 -0.051 3.909 3.960 0.000 0.000 0.248 321 G HA3 -0.051 3.909 3.960 0.000 0.000 0.248 321 G C 0.018 174.679 174.900 -0.398 0.000 0.979 321 G CA 1.245 46.129 45.100 -0.361 0.000 0.650 321 G HN 1.384 nan 8.290 nan 0.000 0.529 322 E N -0.629 119.219 120.200 -0.586 0.000 2.299 322 E HA 0.751 5.101 4.350 0.000 0.000 0.265 322 E C 0.140 176.540 176.600 -0.333 0.000 0.911 322 E CA -0.939 55.198 56.400 -0.438 0.000 0.789 322 E CB 1.094 30.468 29.700 -0.544 0.000 1.246 322 E HN 0.220 nan 8.360 nan 0.000 0.427 323 I N 2.249 122.706 120.570 -0.189 0.000 2.371 323 I HA 0.372 4.542 4.170 0.000 0.000 0.290 323 I C -0.059 176.018 176.117 -0.067 0.000 1.028 323 I CA -0.523 60.700 61.300 -0.129 0.000 1.345 323 I CB 1.308 39.255 38.000 -0.089 0.000 1.407 323 I HN 0.499 nan 8.210 nan 0.000 0.501 324 A N 5.887 128.688 122.820 -0.030 0.000 2.363 324 A HA 0.229 4.549 4.320 0.000 0.000 0.270 324 A C -0.355 177.259 177.584 0.050 0.000 1.121 324 A CA -0.354 51.730 52.037 0.079 0.000 0.800 324 A CB 0.309 19.477 19.000 0.279 0.000 1.052 324 A HN 0.739 nan 8.150 nan 0.000 0.493 325 D N 3.166 123.607 120.400 0.068 0.000 2.453 325 D HA 0.530 5.170 4.640 0.000 0.000 0.238 325 D C -1.153 175.208 176.300 0.103 0.000 1.088 325 D CA -0.006 54.032 54.000 0.064 0.000 0.854 325 D CB 0.605 41.460 40.800 0.091 0.000 1.076 325 D HN 0.481 nan 8.370 nan 0.000 0.533 326 L N 2.463 123.728 121.223 0.070 0.000 2.370 326 L HA 0.551 4.891 4.340 0.000 0.000 0.266 326 L C -0.999 175.921 176.870 0.084 0.000 1.002 326 L CA -1.072 53.827 54.840 0.098 0.000 0.818 326 L CB 2.256 44.332 42.059 0.028 0.000 1.325 326 L HN 0.253 nan 8.230 nan 0.000 0.418 327 W N 3.488 124.825 121.300 0.062 0.000 2.318 327 W HA 0.684 5.344 4.660 0.000 0.000 0.315 327 W C -0.860 175.682 176.519 0.039 0.000 1.033 327 W CA -0.094 57.299 57.345 0.079 0.000 1.275 327 W CB 1.296 30.797 29.460 0.068 0.000 1.250 327 W HN 0.160 nan 8.180 nan 0.000 0.421 328 L N 3.547 124.878 121.223 0.180 0.000 2.362 328 L HA 0.517 4.857 4.340 0.000 0.000 0.271 328 L C 0.662 177.510 176.870 -0.036 0.000 1.002 328 L CA -1.022 53.841 54.840 0.038 0.000 0.818 328 L CB 1.921 43.968 42.059 -0.021 0.000 1.298 328 L HN 0.390 nan 8.230 nan 0.000 0.420 329 S N 0.016 115.591 115.700 -0.208 0.000 2.593 329 S HA 0.057 4.527 4.470 0.000 0.000 0.269 329 S C 0.864 175.256 174.600 -0.346 0.000 1.334 329 S CA -0.035 57.920 58.200 -0.410 0.000 1.015 329 S CB 0.751 63.390 63.200 -0.936 0.000 0.912 329 S HN 0.799 nan 8.310 nan 0.000 0.541 330 N N 1.545 120.020 118.700 -0.374 0.000 2.223 330 N HA -0.153 4.587 4.740 0.000 0.000 0.185 330 N C 1.248 176.604 175.510 -0.256 0.000 1.016 330 N CA 1.274 54.100 53.050 -0.373 0.000 0.863 330 N CB -0.687 37.536 38.487 -0.439 0.000 0.983 330 N HN 0.371 nan 8.380 nan 0.000 0.429 331 V N 1.478 121.178 119.914 -0.357 0.000 2.255 331 V HA -0.281 3.840 4.120 0.000 0.000 0.247 331 V C 1.919 177.805 176.094 -0.346 0.000 1.051 331 V CA 2.192 64.174 62.300 -0.530 0.000 1.018 331 V CB -0.653 30.635 31.823 -0.893 0.000 0.641 331 V HN 0.387 nan 8.190 nan 0.000 0.445 332 D N -0.177 120.037 120.400 -0.310 0.000 2.097 332 D HA -0.154 4.486 4.640 0.000 0.000 0.195 332 D C 2.052 178.263 176.300 -0.147 0.000 0.989 332 D CA 1.330 55.205 54.000 -0.208 0.000 0.827 332 D CB -0.250 40.433 40.800 -0.195 0.000 0.966 332 D HN 0.363 nan 8.370 nan 0.000 0.456 333 L N 1.479 122.623 121.223 -0.132 0.000 2.046 333 L HA -0.155 4.185 4.340 0.000 0.000 0.208 333 L C 1.983 178.834 176.870 -0.033 0.000 1.077 333 L CA 1.744 56.545 54.840 -0.064 0.000 0.747 333 L CB -0.411 41.641 42.059 -0.012 0.000 0.896 333 L HN -0.106 nan 8.230 nan 0.000 0.432 334 E N -0.901 119.271 120.200 -0.047 0.000 2.077 334 E HA -0.227 4.123 4.350 0.000 0.000 0.193 334 E C 2.073 178.680 176.600 0.012 0.000 0.989 334 E CA 1.272 57.664 56.400 -0.012 0.000 0.800 334 E CB -0.256 29.423 29.700 -0.036 0.000 0.746 334 E HN 0.316 nan 8.360 nan 0.000 0.452 335 L N 0.542 121.762 121.223 -0.006 0.000 2.093 335 L HA -0.105 4.235 4.340 0.000 0.000 0.208 335 L C 2.144 179.030 176.870 0.027 0.000 1.085 335 L CA 1.590 56.446 54.840 0.027 0.000 0.755 335 L CB -0.396 41.634 42.059 -0.049 0.000 0.904 335 L HN 0.236 nan 8.230 nan 0.000 0.435 336 M N -1.218 118.379 119.600 -0.005 0.000 2.132 336 M HA -0.245 4.236 4.480 0.000 0.000 0.263 336 M C 2.131 178.496 176.300 0.109 0.000 1.065 336 M CA 1.650 56.981 55.300 0.052 0.000 1.122 336 M CB -0.087 32.452 32.600 -0.103 0.000 1.365 336 M HN 0.086 nan 8.290 nan 0.000 0.411 337 K N -0.124 120.299 120.400 0.038 0.000 2.209 337 K HA -0.211 4.109 4.320 0.000 0.000 0.204 337 K C 1.864 178.445 176.600 -0.033 0.000 1.048 337 K CA 1.608 57.904 56.287 0.016 0.000 0.940 337 K CB -0.096 32.412 32.500 0.014 0.000 0.729 337 K HN 0.514 nan 8.250 nan 0.000 0.451 338 E N -0.146 120.037 120.200 -0.029 0.000 2.122 338 E HA -0.112 4.238 4.350 0.000 0.000 0.190 338 E C 1.635 177.908 176.600 -0.544 0.000 0.977 338 E CA 0.682 56.981 56.400 -0.168 0.000 0.820 338 E CB 0.232 29.921 29.700 -0.019 0.000 0.770 338 E HN 0.434 nan 8.360 nan 0.000 0.462 339 H N -1.805 116.973 119.070 -0.488 0.000 2.497 339 H HA 0.040 4.597 4.556 0.000 0.000 0.282 339 H C -0.085 174.822 175.328 -0.702 0.000 1.003 339 H CA 0.481 56.075 56.048 -0.757 0.000 1.307 339 H CB 0.516 30.003 29.762 -0.458 0.000 1.437 339 H HN 0.096 nan 8.280 nan 0.000 0.544 340 Y N 0.737 120.943 120.300 -0.157 0.000 2.468 340 Y HA 0.173 4.723 4.550 0.000 0.000 0.342 340 Y C -0.059 175.798 175.900 -0.072 0.000 1.021 340 Y CA -1.204 56.859 58.100 -0.062 0.000 1.079 340 Y CB 1.352 39.796 38.460 -0.026 0.000 1.226 340 Y HN -0.082 nan 8.280 nan 0.000 0.460 341 D N 3.261 123.753 120.400 0.154 0.000 2.325 341 D HA 0.251 4.891 4.640 0.000 0.000 0.251 341 D C -0.497 175.821 176.300 0.031 0.000 1.196 341 D CA 0.148 54.157 54.000 0.016 0.000 0.866 341 D CB 0.850 41.666 40.800 0.026 0.000 1.101 341 D HN 0.351 nan 8.370 nan 0.000 0.476 342 L N 2.736 123.890 121.223 -0.114 0.000 2.334 342 L HA 0.383 4.724 4.340 0.000 0.000 0.277 342 L C -0.535 176.165 176.870 -0.283 0.000 1.075 342 L CA -0.689 54.118 54.840 -0.055 0.000 0.804 342 L CB 0.550 42.594 42.059 -0.024 0.000 1.174 342 L HN 0.299 nan 8.230 nan 0.000 0.438 343 Y N 0.055 120.371 120.300 0.027 0.000 2.512 343 Y HA 0.221 4.771 4.550 0.000 0.000 0.348 343 Y C 0.285 176.166 175.900 -0.032 0.000 0.990 343 Y CA -1.089 57.008 58.100 -0.005 0.000 1.033 343 Y CB 1.541 39.991 38.460 -0.018 0.000 1.259 343 Y HN 0.625 nan 8.280 nan 0.000 0.461 344 N N -0.325 118.448 118.700 0.121 0.000 2.705 344 N HA -0.164 4.576 4.740 0.000 0.000 0.255 344 N C -1.352 174.143 175.510 -0.026 0.000 1.008 344 N CA -0.020 53.053 53.050 0.039 0.000 0.742 344 N CB -0.803 37.700 38.487 0.027 0.000 0.906 344 N HN 0.166 nan 8.380 nan 0.000 0.541 345 V N 0.492 120.372 119.914 -0.057 0.000 2.508 345 V HA 0.140 4.260 4.120 0.000 0.000 0.281 345 V C 0.713 176.663 176.094 -0.240 0.000 1.041 345 V CA 0.346 62.530 62.300 -0.193 0.000 1.016 345 V CB 1.415 33.088 31.823 -0.251 0.000 0.984 345 V HN 0.231 nan 8.190 nan 0.000 0.478 346 E N 3.082 123.086 120.200 -0.327 0.000 2.199 346 E HA 0.451 4.801 4.350 0.000 0.000 0.265 346 E C -1.747 174.630 176.600 -0.371 0.000 0.882 346 E CA -0.692 55.567 56.400 -0.235 0.000 0.759 346 E CB 1.655 31.260 29.700 -0.157 0.000 1.148 346 E HN 0.654 nan 8.360 nan 0.000 0.412 347 Y N 3.795 124.047 120.300 -0.080 0.000 2.417 347 Y HA 0.196 4.746 4.550 0.000 0.000 0.336 347 Y C 0.673 176.510 175.900 -0.106 0.000 0.961 347 Y CA -0.426 57.627 58.100 -0.077 0.000 1.215 347 Y CB 0.503 38.967 38.460 0.005 0.000 1.120 347 Y HN 0.563 nan 8.280 nan 0.000 0.499 348 I N 1.117 121.611 120.570 -0.126 0.000 2.185 348 I HA -0.107 4.064 4.170 0.000 0.000 0.235 348 I C 1.038 177.133 176.117 -0.035 0.000 1.069 348 I CA 1.174 62.382 61.300 -0.153 0.000 1.354 348 I CB -0.194 37.569 38.000 -0.394 0.000 1.093 348 I HN 0.615 nan 8.210 nan 0.000 0.411 349 S N -1.960 113.697 115.700 -0.072 0.000 2.755 349 S HA 0.844 5.315 4.470 0.000 0.000 0.286 349 S C -0.440 173.975 174.600 -0.308 0.000 1.207 349 S CA -0.194 57.941 58.200 -0.109 0.000 0.892 349 S CB 1.191 64.348 63.200 -0.071 0.000 1.240 349 S HN 0.586 nan 8.310 nan 0.000 0.525 350 G N -0.619 107.711 108.800 -0.784 0.000 2.340 350 G HA2 0.527 4.487 3.960 0.000 0.000 0.299 350 G HA3 0.527 4.487 3.960 0.000 0.000 0.299 350 G C -2.510 171.784 174.900 -1.011 0.000 1.291 350 G CA -0.728 43.829 45.100 -0.905 0.000 0.841 350 G HN 0.988 nan 8.290 nan 0.000 0.500 351 L N 0.391 121.425 121.223 -0.316 0.000 2.464 351 L HA 0.575 4.915 4.340 0.000 0.000 0.266 351 L C -0.404 176.535 176.870 0.114 0.000 0.965 351 L CA -0.943 53.828 54.840 -0.114 0.000 0.833 351 L CB 2.634 44.643 42.059 -0.084 0.000 1.296 351 L HN 0.830 nan 8.230 nan 0.000 0.405 352 K N 1.566 121.966 120.400 0.001 0.000 2.318 352 K HA 0.821 5.141 4.320 0.000 0.000 0.249 352 K C -1.553 174.909 176.600 -0.229 0.000 0.942 352 K CA -0.672 55.654 56.287 0.065 0.000 0.808 352 K CB 2.283 35.007 32.500 0.374 0.000 1.189 352 K HN 0.177 nan 8.250 nan 0.000 0.428 353 F N 0.709 120.863 119.950 0.340 0.000 2.563 353 F HA 0.413 4.940 4.527 0.000 0.000 0.316 353 F C 0.046 175.793 175.800 -0.088 0.000 1.076 353 F CA -1.140 56.970 58.000 0.183 0.000 0.921 353 F CB 2.013 41.037 39.000 0.040 0.000 1.209 353 F HN 0.320 nan 8.300 nan 0.000 0.462 354 K N 1.426 121.629 120.400 -0.328 0.000 2.380 354 K HA 0.598 4.918 4.320 0.000 0.000 0.267 354 K C -0.407 175.922 176.600 -0.451 0.000 0.990 354 K CA -0.173 55.696 56.287 -0.697 0.000 0.946 354 K CB 0.583 32.403 32.500 -1.134 0.000 0.937 354 K HN 0.726 nan 8.250 nan 0.000 0.491 355 A N 1.179 123.881 122.820 -0.196 0.000 2.515 355 A HA 0.706 5.027 4.320 0.000 0.000 0.296 355 A C -0.769 176.959 177.584 0.240 0.000 1.094 355 A CA -0.527 51.548 52.037 0.062 0.000 0.718 355 A CB 2.302 21.321 19.000 0.031 0.000 1.307 355 A HN 0.587 nan 8.150 nan 0.000 0.408 356 T N -1.408 113.281 114.554 0.225 0.000 2.739 356 T HA 0.566 4.917 4.350 0.000 0.000 0.303 356 T C 0.487 175.218 174.700 0.052 0.000 1.389 356 T CA 0.574 62.740 62.100 0.110 0.000 1.001 356 T CB 1.269 70.140 68.868 0.006 0.000 1.436 356 T HN 1.451 nan 8.240 nan 0.000 0.500 357 T N -1.706 112.847 114.554 -0.002 0.000 3.003 357 T HA 0.315 4.665 4.350 0.000 0.000 0.261 357 T C 1.490 176.160 174.700 -0.051 0.000 1.003 357 T CA 0.692 62.778 62.100 -0.024 0.000 0.917 357 T CB 0.170 69.007 68.868 -0.052 0.000 1.084 357 T HN 0.693 nan 8.240 nan 0.000 0.522 358 G N 0.859 109.615 108.800 -0.074 0.000 3.434 358 G HA2 0.353 4.313 3.960 0.000 0.000 0.258 358 G HA3 0.353 4.313 3.960 0.000 0.000 0.258 358 G C 1.058 175.908 174.900 -0.083 0.000 1.128 358 G CA -0.292 44.752 45.100 -0.093 0.000 0.792 358 G HN 0.449 nan 8.290 nan 0.000 0.539 359 L N -0.969 120.193 121.223 -0.100 0.000 2.201 359 L HA 0.127 4.467 4.340 0.000 0.000 0.212 359 L C 1.766 178.520 176.870 -0.193 0.000 1.105 359 L CA 1.042 55.736 54.840 -0.244 0.000 0.775 359 L CB -0.089 41.724 42.059 -0.408 0.000 0.913 359 L HN 0.297 nan 8.230 nan 0.000 0.440 360 F N -1.775 118.316 119.950 0.235 0.000 2.728 360 F HA 0.104 4.631 4.527 0.000 0.000 0.314 360 F C 2.029 178.069 175.800 0.401 0.000 1.094 360 F CA -0.339 57.893 58.000 0.388 0.000 1.217 360 F CB 0.139 39.311 39.000 0.286 0.000 1.056 360 F HN -0.210 nan 8.300 nan 0.000 0.577 361 K N 0.788 121.377 120.400 0.315 0.000 2.034 361 K HA -0.209 4.111 4.320 0.000 0.000 0.214 361 K C 1.225 178.050 176.600 0.374 0.000 1.051 361 K CA 1.919 58.345 56.287 0.232 0.000 0.931 361 K CB -0.575 31.891 32.500 -0.056 0.000 0.715 361 K HN 0.283 nan 8.250 nan 0.000 0.446 362 D N 0.313 120.884 120.400 0.286 0.000 2.104 362 D HA -0.172 4.469 4.640 0.000 0.000 0.194 362 D C 1.869 178.377 176.300 0.347 0.000 0.994 362 D CA 1.006 55.153 54.000 0.245 0.000 0.830 362 D CB -0.325 40.574 40.800 0.166 0.000 0.959 362 D HN 0.107 nan 8.370 nan 0.000 0.452 363 F N 1.517 121.698 119.950 0.384 0.000 2.102 363 F HA -0.120 4.408 4.527 0.000 0.000 0.298 363 F C 2.282 178.388 175.800 0.510 0.000 1.105 363 F CA 1.103 59.410 58.000 0.512 0.000 1.239 363 F CB -0.245 39.218 39.000 0.771 0.000 0.991 363 F HN -0.153 nan 8.300 nan 0.000 0.474 364 I N -0.003 120.890 120.570 0.539 0.000 2.286 364 I HA -0.250 3.920 4.170 0.000 0.000 0.245 364 I C 1.966 178.209 176.117 0.210 0.000 1.104 364 I CA 1.253 62.766 61.300 0.355 0.000 1.397 364 I CB -0.605 37.673 38.000 0.464 0.000 1.072 364 I HN 0.065 nan 8.210 nan 0.000 0.417 365 D N 1.081 121.639 120.400 0.264 0.000 2.117 365 D HA -0.217 4.423 4.640 0.000 0.000 0.197 365 D C 2.033 178.376 176.300 0.071 0.000 0.987 365 D CA 1.186 55.285 54.000 0.165 0.000 0.829 365 D CB -0.198 40.716 40.800 0.191 0.000 0.961 365 D HN 0.290 nan 8.370 nan 0.000 0.460 366 K N -0.221 120.176 120.400 -0.005 0.000 1.991 366 K HA -0.180 4.140 4.320 0.000 0.000 0.212 366 K C 2.098 178.552 176.600 -0.243 0.000 1.049 366 K CA 1.422 57.588 56.287 -0.201 0.000 0.932 366 K CB -0.248 32.036 32.500 -0.361 0.000 0.717 366 K HN 0.168 nan 8.250 nan 0.000 0.441 367 W N 0.441 121.670 121.300 -0.118 0.000 2.576 367 W HA 0.008 4.668 4.660 0.000 0.000 0.270 367 W C 2.236 178.724 176.519 -0.051 0.000 1.255 367 W CA 0.739 58.008 57.345 -0.126 0.000 1.314 367 W CB -0.075 29.210 29.460 -0.292 0.000 1.101 367 W HN 0.114 nan 8.180 nan 0.000 0.595 368 T N -0.331 114.318 114.554 0.159 0.000 2.821 368 T HA -0.287 4.063 4.350 0.000 0.000 0.267 368 T C 1.351 176.101 174.700 0.083 0.000 1.046 368 T CA 1.498 63.653 62.100 0.092 0.000 1.139 368 T CB -0.677 68.213 68.868 0.036 0.000 0.871 368 T HN 0.186 nan 8.240 nan 0.000 0.454 369 Y N 1.785 122.070 120.300 -0.025 0.000 2.097 369 Y HA -0.146 4.405 4.550 0.000 0.000 0.282 369 Y C 2.017 177.891 175.900 -0.042 0.000 1.152 369 Y CA 1.128 59.202 58.100 -0.043 0.000 1.136 369 Y CB -0.534 37.885 38.460 -0.068 0.000 0.975 369 Y HN 0.145 nan 8.280 nan 0.000 0.498 370 I N 0.538 121.120 120.570 0.020 0.000 2.264 370 I HA -0.335 3.835 4.170 0.000 0.000 0.248 370 I C 2.609 178.693 176.117 -0.055 0.000 1.111 370 I CA 1.799 63.068 61.300 -0.051 0.000 1.382 370 I CB -0.476 37.527 38.000 0.004 0.000 1.060 370 I HN 0.228 nan 8.210 nan 0.000 0.418 371 K N 0.847 121.250 120.400 0.006 0.000 2.002 371 K HA -0.203 4.117 4.320 0.000 0.000 0.209 371 K C 2.127 178.682 176.600 -0.075 0.000 1.048 371 K CA 2.255 58.536 56.287 -0.009 0.000 0.930 371 K CB -0.165 32.350 32.500 0.025 0.000 0.714 371 K HN 0.423 nan 8.250 nan 0.000 0.438 372 T N -2.009 112.480 114.554 -0.109 0.000 2.985 372 T HA -0.035 4.315 4.350 0.000 0.000 0.266 372 T C 1.944 176.532 174.700 -0.187 0.000 1.076 372 T CA 1.413 63.436 62.100 -0.128 0.000 1.135 372 T CB -0.375 68.426 68.868 -0.112 0.000 0.890 372 T HN 0.111 nan 8.240 nan 0.000 0.480 373 T N 1.525 115.899 114.554 -0.300 0.000 2.915 373 T HA 0.128 4.478 4.350 0.000 0.000 0.269 373 T C 1.009 175.593 174.700 -0.194 0.000 1.071 373 T CA 0.748 62.644 62.100 -0.340 0.000 1.132 373 T CB -0.140 68.369 68.868 -0.597 0.000 0.878 373 T HN 0.417 nan 8.240 nan 0.000 0.479 374 S N -0.431 115.181 115.700 -0.147 0.000 2.759 374 S HA 0.617 5.087 4.470 0.000 0.000 0.310 374 S C -1.220 173.326 174.600 -0.089 0.000 1.123 374 S CA -0.748 57.391 58.200 -0.102 0.000 0.959 374 S CB 1.514 64.667 63.200 -0.080 0.000 1.172 374 S HN 0.072 nan 8.310 nan 0.000 0.539 375 E N -0.472 119.678 120.200 -0.083 0.000 2.393 375 E HA 0.605 4.955 4.350 0.000 0.000 0.273 375 E C 0.383 176.918 176.600 -0.108 0.000 0.918 375 E CA 0.453 56.801 56.400 -0.087 0.000 0.773 375 E CB 1.373 31.032 29.700 -0.068 0.000 1.275 375 E HN 0.930 nan 8.360 nan 0.000 0.451 376 G N 1.846 110.568 108.800 -0.129 0.000 2.550 376 G HA2 -0.347 3.613 3.960 0.000 0.000 0.277 376 G HA3 -0.347 3.613 3.960 0.000 0.000 0.277 376 G C 1.012 175.719 174.900 -0.323 0.000 1.190 376 G CA 1.220 46.219 45.100 -0.168 0.000 0.971 376 G HN 0.895 nan 8.290 nan 0.000 0.559 377 A N -0.618 121.994 122.820 -0.347 0.000 1.873 377 A HA -0.016 4.305 4.320 0.000 0.000 0.218 377 A C 2.570 179.873 177.584 -0.469 0.000 1.193 377 A CA 3.158 54.807 52.037 -0.647 0.000 0.629 377 A CB -0.501 18.412 19.000 -0.146 0.000 0.826 377 A HN 0.987 nan 8.150 nan 0.000 0.447 378 I N -0.159 120.292 120.570 -0.197 0.000 2.208 378 I HA -0.246 3.924 4.170 0.000 0.000 0.245 378 I C 2.422 178.488 176.117 -0.085 0.000 1.097 378 I CA 2.004 63.257 61.300 -0.080 0.000 1.363 378 I CB -1.225 36.764 38.000 -0.019 0.000 1.051 378 I HN 0.459 nan 8.210 nan 0.000 0.413 379 K N 0.626 120.944 120.400 -0.137 0.000 2.063 379 K HA -0.216 4.105 4.320 0.000 0.000 0.208 379 K C 2.178 178.692 176.600 -0.144 0.000 1.048 379 K CA 1.341 57.560 56.287 -0.112 0.000 0.928 379 K CB 0.142 32.568 32.500 -0.123 0.000 0.713 379 K HN 0.269 nan 8.250 nan 0.000 0.442 380 Q N 0.696 120.317 119.800 -0.298 0.000 2.046 380 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 380 Q C 2.268 178.178 176.000 -0.150 0.000 0.975 380 Q CA 1.237 56.857 55.803 -0.306 0.000 0.836 380 Q CB -0.386 27.954 28.738 -0.664 0.000 0.896 380 Q HN 0.374 nan 8.270 nan 0.000 0.428 381 L N 0.199 121.320 121.223 -0.171 0.000 2.131 381 L HA -0.121 4.220 4.340 0.000 0.000 0.210 381 L C 2.390 179.184 176.870 -0.127 0.000 1.092 381 L CA 0.987 55.788 54.840 -0.064 0.000 0.759 381 L CB -0.713 41.335 42.059 -0.019 0.000 0.903 381 L HN 0.098 nan 8.230 nan 0.000 0.435 382 A N 0.382 123.189 122.820 -0.022 0.000 1.898 382 A HA -0.194 4.126 4.320 0.000 0.000 0.216 382 A C 2.371 179.946 177.584 -0.015 0.000 1.181 382 A CA 1.569 53.653 52.037 0.078 0.000 0.620 382 A CB -0.281 18.866 19.000 0.245 0.000 0.819 382 A HN 0.313 nan 8.150 nan 0.000 0.442 383 K N -0.479 119.918 120.400 -0.006 0.000 2.057 383 K HA 0.020 4.340 4.320 0.000 0.000 0.206 383 K C 1.936 178.552 176.600 0.027 0.000 1.050 383 K CA 1.133 57.433 56.287 0.021 0.000 0.935 383 K CB -0.330 32.188 32.500 0.030 0.000 0.715 383 K HN 0.435 nan 8.250 nan 0.000 0.439 384 L N 0.664 121.901 121.223 0.023 0.000 2.042 384 L HA -0.219 4.121 4.340 0.000 0.000 0.210 384 L C 2.376 179.218 176.870 -0.048 0.000 1.076 384 L CA 1.109 55.973 54.840 0.040 0.000 0.749 384 L CB -0.149 41.956 42.059 0.077 0.000 0.893 384 L HN 0.337 nan 8.230 nan 0.000 0.432 385 M N -0.710 118.759 119.600 -0.218 0.000 2.117 385 M HA -0.228 4.252 4.480 0.000 0.000 0.262 385 M C 2.297 178.575 176.300 -0.037 0.000 1.065 385 M CA 1.738 56.843 55.300 -0.325 0.000 1.114 385 M CB -1.011 30.896 32.600 -1.154 0.000 1.361 385 M HN 0.271 nan 8.290 nan 0.000 0.408 386 L N -0.066 121.139 121.223 -0.029 0.000 2.141 386 L HA -0.211 4.129 4.340 0.000 0.000 0.209 386 L C 1.856 178.826 176.870 0.165 0.000 1.094 386 L CA 0.822 55.743 54.840 0.136 0.000 0.763 386 L CB -0.633 41.485 42.059 0.099 0.000 0.908 386 L HN 0.340 nan 8.230 nan 0.000 0.437 387 N N -1.375 117.397 118.700 0.120 0.000 2.405 387 N HA -0.025 4.715 4.740 0.000 0.000 0.175 387 N C 1.791 177.382 175.510 0.136 0.000 1.051 387 N CA 0.591 53.726 53.050 0.142 0.000 0.899 387 N CB 0.389 38.956 38.487 0.134 0.000 1.000 387 N HN 0.067 nan 8.380 nan 0.000 0.451 388 S N 0.759 116.515 115.700 0.093 0.000 2.501 388 S HA 0.098 4.568 4.470 0.000 0.000 0.220 388 S C 1.711 176.328 174.600 0.029 0.000 0.997 388 S CA -0.203 58.026 58.200 0.049 0.000 0.919 388 S CB 0.242 63.451 63.200 0.015 0.000 0.778 388 S HN 0.155 nan 8.310 nan 0.000 0.523 389 L N 1.439 122.706 121.223 0.073 0.000 2.005 389 L HA -0.040 4.300 4.340 0.000 0.000 0.207 389 L C 2.034 178.931 176.870 0.044 0.000 1.072 389 L CA 1.849 56.702 54.840 0.023 0.000 0.744 389 L CB -1.125 40.932 42.059 -0.003 0.000 0.895 389 L HN 0.393 nan 8.230 nan 0.000 0.433 390 Y N 0.699 120.992 120.300 -0.011 0.000 2.069 390 Y HA -0.233 4.317 4.550 0.000 0.000 0.278 390 Y C 2.265 178.173 175.900 0.013 0.000 1.175 390 Y CA 1.989 60.082 58.100 -0.012 0.000 1.134 390 Y CB -1.269 37.111 38.460 -0.133 0.000 0.965 390 Y HN 0.213 nan 8.280 nan 0.000 0.498 391 G N 1.202 109.635 108.800 -0.612 0.000 2.547 391 G HA2 -0.364 3.596 3.960 0.000 0.000 0.221 391 G HA3 -0.364 3.596 3.960 0.000 0.000 0.221 391 G C 1.792 176.430 174.900 -0.437 0.000 1.140 391 G CA 1.389 46.115 45.100 -0.623 0.000 0.760 391 G HN 0.346 nan 8.290 nan 0.000 0.583 392 K N -0.111 120.102 120.400 -0.312 0.000 2.147 392 K HA -0.017 4.303 4.320 0.000 0.000 0.205 392 K C 2.183 178.549 176.600 -0.391 0.000 1.049 392 K CA 0.776 56.861 56.287 -0.336 0.000 0.936 392 K CB -0.412 31.863 32.500 -0.374 0.000 0.722 392 K HN 0.498 nan 8.250 nan 0.000 0.446 393 F N 0.485 120.298 119.950 -0.229 0.000 2.293 393 F HA 0.012 4.540 4.527 0.000 0.000 0.297 393 F C 1.354 177.040 175.800 -0.190 0.000 1.089 393 F CA 0.368 58.269 58.000 -0.165 0.000 1.377 393 F CB 0.006 38.940 39.000 -0.109 0.000 1.051 393 F HN -0.163 nan 8.300 nan 0.000 0.511 394 A N 0.569 123.302 122.820 -0.146 0.000 3.175 394 A HA 0.533 4.854 4.320 0.000 0.000 0.289 394 A C -0.052 177.326 177.584 -0.343 0.000 1.429 394 A CA -0.121 51.774 52.037 -0.236 0.000 1.155 394 A CB -0.859 18.052 19.000 -0.149 0.000 1.169 394 A HN 0.133 nan 8.150 nan 0.000 0.574 395 S N 0.321 115.852 115.700 -0.281 0.000 2.569 395 S HA 0.623 5.093 4.470 0.000 0.000 0.280 395 S C -0.592 173.873 174.600 -0.224 0.000 1.111 395 S CA -0.886 57.165 58.200 -0.248 0.000 0.887 395 S CB 1.004 64.087 63.200 -0.196 0.000 1.095 395 S HN 0.702 nan 8.310 nan 0.000 0.476 396 N N 0.517 119.098 118.700 -0.199 0.000 2.493 396 N HA 0.524 5.265 4.740 0.000 0.000 0.275 396 N C -1.839 173.593 175.510 -0.131 0.000 1.186 396 N CA -1.624 51.324 53.050 -0.170 0.000 0.978 396 N CB 0.269 38.664 38.487 -0.154 0.000 1.184 396 N HN 0.419 nan 8.380 nan 0.000 0.487 397 P HA -0.010 nan 4.420 nan 0.000 0.249 397 P C -0.704 176.549 177.300 -0.079 0.000 1.229 397 P CA 0.379 63.424 63.100 -0.091 0.000 0.788 397 P CB 0.114 31.764 31.700 -0.084 0.000 1.072 398 D N 0.971 121.322 120.400 -0.081 0.000 2.339 398 D HA 0.088 4.728 4.640 0.000 0.000 0.256 398 D C 0.289 176.548 176.300 -0.068 0.000 1.214 398 D CA -0.076 53.885 54.000 -0.066 0.000 0.877 398 D CB 1.194 41.958 40.800 -0.061 0.000 1.111 398 D HN -0.140 nan 8.370 nan 0.000 0.478 399 V N 3.293 123.171 119.914 -0.060 0.000 3.070 399 V HA 0.044 4.164 4.120 0.000 0.000 0.345 399 V C 0.594 176.661 176.094 -0.045 0.000 1.403 399 V CA -0.387 61.873 62.300 -0.068 0.000 1.155 399 V CB 0.345 32.123 31.823 -0.075 0.000 1.140 399 V HN 0.493 nan 8.190 nan 0.000 0.505 400 T N 2.269 116.801 114.554 -0.036 0.000 2.902 400 T HA 0.442 4.793 4.350 0.000 0.000 0.301 400 T C 0.669 175.354 174.700 -0.024 0.000 1.012 400 T CA 0.733 62.819 62.100 -0.023 0.000 1.151 400 T CB 1.114 69.968 68.868 -0.024 0.000 0.946 400 T HN 0.569 nan 8.240 nan 0.000 0.542 401 G N 1.987 110.778 108.800 -0.015 0.000 2.498 401 G HA2 0.595 4.555 3.960 0.000 0.000 0.312 401 G HA3 0.595 4.555 3.960 0.000 0.000 0.312 401 G C -0.939 173.928 174.900 -0.054 0.000 1.230 401 G CA -0.970 44.115 45.100 -0.025 0.000 0.968 401 G HN 0.572 nan 8.290 nan 0.000 0.481 402 K N -0.132 120.215 120.400 -0.090 0.000 2.174 402 K HA 0.503 4.823 4.320 0.000 0.000 0.275 402 K C -0.748 175.767 176.600 -0.141 0.000 1.015 402 K CA -0.452 55.777 56.287 -0.096 0.000 0.933 402 K CB 2.117 34.541 32.500 -0.127 0.000 1.025 402 K HN 0.159 nan 8.250 nan 0.000 0.463 403 V N 5.493 125.290 119.914 -0.195 0.000 2.384 403 V HA 0.271 4.391 4.120 0.000 0.000 0.287 403 V C -2.122 173.796 176.094 -0.294 0.000 1.020 403 V CA -2.067 59.901 62.300 -0.553 0.000 0.850 403 V CB 1.329 32.625 31.823 -0.877 0.000 0.987 403 V HN 0.735 nan 8.190 nan 0.000 0.436 404 P HA 0.356 nan 4.420 nan 0.000 0.278 404 P C -1.572 175.650 177.300 -0.130 0.000 1.238 404 P CA -0.141 62.822 63.100 -0.228 0.000 0.794 404 P CB 0.774 32.467 31.700 -0.012 0.000 0.955 405 Y N 0.459 120.590 120.300 -0.281 0.000 2.534 405 Y HA 0.570 5.120 4.550 0.000 0.000 0.345 405 Y C -1.362 174.448 175.900 -0.149 0.000 1.031 405 Y CA -1.925 56.085 58.100 -0.150 0.000 1.022 405 Y CB 0.745 39.119 38.460 -0.143 0.000 1.292 405 Y HN 0.123 nan 8.280 nan 0.000 0.459 406 L N 4.464 125.665 121.223 -0.037 0.000 2.418 406 L HA 0.325 4.665 4.340 0.000 0.000 0.274 406 L C 0.250 177.083 176.870 -0.061 0.000 1.135 406 L CA 0.224 54.998 54.840 -0.110 0.000 0.870 406 L CB 0.173 42.228 42.059 -0.006 0.000 1.154 406 L HN 0.824 nan 8.230 nan 0.000 0.462 407 K N 2.463 122.727 120.400 -0.227 0.000 2.149 407 K HA 0.047 4.367 4.320 0.000 0.000 0.245 407 K C 0.949 177.560 176.600 0.018 0.000 1.024 407 K CA -0.132 56.100 56.287 -0.091 0.000 0.899 407 K CB 0.759 33.142 32.500 -0.196 0.000 1.038 407 K HN 0.662 nan 8.250 nan 0.000 0.496 408 E N 0.394 120.630 120.200 0.060 0.000 2.085 408 E HA -0.255 4.095 4.350 0.000 0.000 0.194 408 E C 1.003 177.605 176.600 0.004 0.000 0.994 408 E CA 2.121 58.543 56.400 0.035 0.000 0.801 408 E CB -0.351 29.371 29.700 0.036 0.000 0.743 408 E HN 0.683 nan 8.360 nan 0.000 0.453 409 N N -1.126 117.567 118.700 -0.012 0.000 2.314 409 N HA 0.101 4.841 4.740 0.000 0.000 0.200 409 N C 0.996 176.483 175.510 -0.039 0.000 1.135 409 N CA 0.420 53.457 53.050 -0.022 0.000 0.835 409 N CB 0.764 39.239 38.487 -0.022 0.000 0.989 409 N HN 0.203 nan 8.380 nan 0.000 0.478 410 G N -1.055 107.715 108.800 -0.050 0.000 2.213 410 G HA2 -0.266 3.695 3.960 0.000 0.000 0.236 410 G HA3 -0.266 3.695 3.960 0.000 0.000 0.236 410 G C 0.311 175.151 174.900 -0.101 0.000 0.991 410 G CA -0.032 45.029 45.100 -0.064 0.000 0.629 410 G HN 0.728 nan 8.290 nan 0.000 0.517 411 A N -0.073 122.674 122.820 -0.121 0.000 2.259 411 A HA 0.791 5.111 4.320 0.000 0.000 0.278 411 A C 0.498 177.931 177.584 -0.251 0.000 1.107 411 A CA -0.157 51.781 52.037 -0.165 0.000 0.828 411 A CB 0.472 19.389 19.000 -0.138 0.000 1.111 411 A HN 0.808 nan 8.150 nan 0.000 0.498 412 L N 0.366 121.409 121.223 -0.299 0.000 2.312 412 L HA 0.568 4.908 4.340 0.000 0.000 0.281 412 L C 0.710 177.166 176.870 -0.689 0.000 1.070 412 L CA -0.283 54.265 54.840 -0.486 0.000 0.805 412 L CB 1.458 43.275 42.059 -0.403 0.000 1.174 412 L HN 0.838 nan 8.230 nan 0.000 0.434 413 G N 2.179 110.302 108.800 -1.127 0.000 2.498 413 G HA2 0.711 4.671 3.960 0.000 0.000 0.312 413 G HA3 0.711 4.671 3.960 0.000 0.000 0.312 413 G C -1.591 172.591 174.900 -1.195 0.000 1.230 413 G CA -0.365 44.045 45.100 -1.151 0.000 0.968 413 G HN 0.339 nan 8.290 nan 0.000 0.481 414 F N -0.020 119.880 119.950 -0.084 0.000 2.539 414 F HA 0.588 5.115 4.527 0.000 0.000 0.318 414 F C 0.486 176.341 175.800 0.092 0.000 1.135 414 F CA -0.855 57.149 58.000 0.007 0.000 0.915 414 F CB 2.535 41.509 39.000 -0.044 0.000 1.176 414 F HN 0.095 nan 8.300 nan 0.000 0.440 415 R N 2.481 123.105 120.500 0.207 0.000 2.711 415 R HA 0.530 4.871 4.340 0.000 0.000 0.284 415 R C -0.915 175.385 176.300 -0.000 0.000 0.968 415 R CA -1.198 54.947 56.100 0.076 0.000 0.924 415 R CB 2.547 32.835 30.300 -0.021 0.000 1.162 415 R HN 0.629 nan 8.270 nan 0.000 0.465 416 L N 2.104 123.321 121.223 -0.009 0.000 2.499 416 L HA 0.071 4.411 4.340 0.000 0.000 0.273 416 L C 0.919 177.752 176.870 -0.061 0.000 1.195 416 L CA 0.371 55.191 54.840 -0.033 0.000 0.882 416 L CB 0.619 42.666 42.059 -0.020 0.000 1.133 416 L HN 0.813 nan 8.230 nan 0.000 0.483 417 G N 2.875 111.633 108.800 -0.070 0.000 2.543 417 G HA2 0.169 4.130 3.960 0.000 0.000 0.267 417 G HA3 0.169 4.130 3.960 0.000 0.000 0.267 417 G C -0.561 174.327 174.900 -0.020 0.000 1.406 417 G CA -0.496 44.566 45.100 -0.064 0.000 1.048 417 G HN 0.601 nan 8.290 nan 0.000 0.548 418 E N -0.170 120.036 120.200 0.011 0.000 2.452 418 E HA 0.141 4.492 4.350 0.000 0.000 0.261 418 E C 0.313 176.917 176.600 0.006 0.000 0.987 418 E CA 0.070 56.479 56.400 0.015 0.000 0.926 418 E CB 0.580 30.302 29.700 0.037 0.000 0.934 418 E HN 0.391 nan 8.360 nan 0.000 0.452 419 E N 2.886 123.084 120.200 -0.003 0.000 2.502 419 E HA -0.040 4.310 4.350 0.000 0.000 0.261 419 E C -0.747 175.849 176.600 -0.007 0.000 0.974 419 E CA 0.775 57.170 56.400 -0.009 0.000 0.936 419 E CB 0.422 30.115 29.700 -0.012 0.000 0.926 419 E HN 0.432 nan 8.360 nan 0.000 0.459 420 E N 1.863 122.055 120.200 -0.013 0.000 2.343 420 E HA 0.344 4.694 4.350 0.000 0.000 0.278 420 E C -1.582 175.003 176.600 -0.026 0.000 0.910 420 E CA -0.733 55.658 56.400 -0.014 0.000 0.757 420 E CB 1.810 31.506 29.700 -0.006 0.000 1.218 420 E HN 0.488 nan 8.360 nan 0.000 0.435 421 T N 2.698 117.237 114.554 -0.026 0.000 2.841 421 T HA 0.334 4.684 4.350 0.000 0.000 0.285 421 T C -0.757 173.922 174.700 -0.034 0.000 0.991 421 T CA -0.676 61.404 62.100 -0.034 0.000 0.966 421 T CB 1.313 70.163 68.868 -0.031 0.000 0.962 421 T HN 0.288 nan 8.240 nan 0.000 0.438 422 K N 2.038 122.411 120.400 -0.044 0.000 2.110 422 K HA 0.372 4.693 4.320 0.000 0.000 0.263 422 K C -0.790 175.790 176.600 -0.034 0.000 0.975 422 K CA -0.680 55.582 56.287 -0.042 0.000 0.895 422 K CB 0.703 33.167 32.500 -0.061 0.000 1.060 422 K HN 0.390 nan 8.250 nan 0.000 0.448 423 D N 4.851 125.240 120.400 -0.017 0.000 2.417 423 D HA 0.101 4.741 4.640 0.000 0.000 0.250 423 D C -2.123 174.175 176.300 -0.004 0.000 1.166 423 D CA -0.728 53.273 54.000 0.000 0.000 0.881 423 D CB 0.715 41.530 40.800 0.025 0.000 1.164 423 D HN 0.323 nan 8.370 nan 0.000 0.467 424 P HA 0.017 nan 4.420 nan 0.000 0.275 424 P C 0.609 177.938 177.300 0.048 0.000 1.228 424 P CA -0.425 62.669 63.100 -0.009 0.000 0.786 424 P CB 1.253 32.939 31.700 -0.024 0.000 0.927 425 V N 1.815 121.745 119.914 0.027 0.000 2.255 425 V HA -0.126 3.994 4.120 0.000 0.000 0.243 425 V C 0.497 176.748 176.094 0.261 0.000 1.038 425 V CA 1.687 64.034 62.300 0.079 0.000 1.008 425 V CB -0.991 30.746 31.823 -0.142 0.000 0.645 425 V HN 0.675 nan 8.190 nan 0.000 0.449 426 Y N -0.500 119.854 120.300 0.090 0.000 2.094 426 Y HA 0.181 4.731 4.550 0.000 0.000 0.312 426 Y C 1.018 177.004 175.900 0.143 0.000 1.189 426 Y CA -0.280 57.902 58.100 0.138 0.000 1.633 426 Y CB 0.215 38.739 38.460 0.107 0.000 1.290 426 Y HN 0.183 nan 8.280 nan 0.000 0.381 427 T N 1.075 115.535 114.554 -0.157 0.000 2.867 427 T HA 0.007 4.357 4.350 0.000 0.000 0.268 427 T C -1.095 173.514 174.700 -0.152 0.000 1.057 427 T CA 1.279 63.310 62.100 -0.116 0.000 1.136 427 T CB -0.722 68.074 68.868 -0.119 0.000 0.874 427 T HN 0.399 nan 8.240 nan 0.000 0.466 428 P HA -0.052 nan 4.420 nan 0.000 0.216 428 P C 1.676 178.961 177.300 -0.024 0.000 1.150 428 P CA 0.861 63.767 63.100 -0.324 0.000 0.837 428 P CB -0.175 31.006 31.700 -0.865 0.000 0.786 429 M N -0.106 119.480 119.600 -0.023 0.000 2.080 429 M HA -0.064 4.416 4.480 0.000 0.000 0.260 429 M C 2.006 178.385 176.300 0.131 0.000 1.068 429 M CA 2.155 57.493 55.300 0.062 0.000 1.109 429 M CB -1.728 30.746 32.600 -0.210 0.000 1.342 429 M HN -0.085 nan 8.290 nan 0.000 0.405 430 G N -1.182 107.730 108.800 0.187 0.000 2.440 430 G HA2 -0.154 3.807 3.960 0.000 0.000 0.218 430 G HA3 -0.154 3.807 3.960 0.000 0.000 0.218 430 G C 1.467 176.584 174.900 0.362 0.000 1.154 430 G CA 1.167 46.478 45.100 0.352 0.000 0.767 430 G HN 0.419 nan 8.290 nan 0.000 0.552 431 V N 0.051 120.102 119.914 0.228 0.000 2.295 431 V HA -0.102 4.018 4.120 0.000 0.000 0.246 431 V C 2.463 178.467 176.094 -0.151 0.000 1.049 431 V CA 1.648 63.954 62.300 0.010 0.000 1.024 431 V CB -0.572 31.196 31.823 -0.091 0.000 0.648 431 V HN 0.337 nan 8.190 nan 0.000 0.447 432 F N -0.765 119.183 119.950 -0.003 0.000 2.293 432 F HA 0.058 4.586 4.527 0.000 0.000 0.297 432 F C 2.080 177.969 175.800 0.148 0.000 1.089 432 F CA 1.049 59.055 58.000 0.010 0.000 1.377 432 F CB -0.339 38.690 39.000 0.047 0.000 1.051 432 F HN 0.044 nan 8.300 nan 0.000 0.511 433 I N -0.135 120.629 120.570 0.323 0.000 2.179 433 I HA -0.303 3.867 4.170 0.000 0.000 0.242 433 I C 2.611 178.870 176.117 0.238 0.000 1.088 433 I CA 1.938 63.405 61.300 0.279 0.000 1.357 433 I CB -0.735 37.370 38.000 0.175 0.000 1.051 433 I HN 0.199 nan 8.210 nan 0.000 0.409 434 T N -1.079 113.568 114.554 0.154 0.000 2.915 434 T HA -0.000 4.350 4.350 0.000 0.000 0.269 434 T C 1.892 176.605 174.700 0.022 0.000 1.071 434 T CA 0.820 62.998 62.100 0.130 0.000 1.132 434 T CB -0.310 68.532 68.868 -0.043 0.000 0.878 434 T HN 0.321 nan 8.240 nan 0.000 0.479 435 A N 0.811 123.588 122.820 -0.072 0.000 1.873 435 A HA 0.091 4.411 4.320 0.000 0.000 0.215 435 A C 2.102 179.633 177.584 -0.088 0.000 1.186 435 A CA 1.030 52.953 52.037 -0.190 0.000 0.616 435 A CB -1.351 17.386 19.000 -0.437 0.000 0.823 435 A HN 0.715 nan 8.150 nan 0.000 0.442 436 W N -0.210 121.118 121.300 0.046 0.000 2.374 436 W HA -0.050 4.610 4.660 0.000 0.000 0.288 436 W C 2.727 179.290 176.519 0.073 0.000 1.218 436 W CA 1.067 58.462 57.345 0.085 0.000 1.245 436 W CB -0.002 29.508 29.460 0.083 0.000 1.126 436 W HN 0.425 nan 8.180 nan 0.000 0.545 437 A N 0.657 123.607 122.820 0.217 0.000 1.883 437 A HA -0.219 4.102 4.320 0.000 0.000 0.217 437 A C 1.959 179.565 177.584 0.037 0.000 1.186 437 A CA 1.741 53.787 52.037 0.015 0.000 0.624 437 A CB -0.797 18.102 19.000 -0.168 0.000 0.822 437 A HN 0.259 nan 8.150 nan 0.000 0.444 438 R N -2.165 118.366 120.500 0.052 0.000 2.083 438 R HA -0.194 4.146 4.340 0.000 0.000 0.237 438 R C 2.184 178.470 176.300 -0.023 0.000 1.137 438 R CA 1.851 57.955 56.100 0.007 0.000 0.951 438 R CB -0.688 29.598 30.300 -0.024 0.000 0.851 438 R HN 0.692 nan 8.270 nan 0.000 0.434 439 Y N 1.897 122.159 120.300 -0.063 0.000 2.114 439 Y HA -0.299 4.251 4.550 0.000 0.000 0.282 439 Y C 2.291 178.223 175.900 0.054 0.000 1.165 439 Y CA 2.132 60.218 58.100 -0.023 0.000 1.148 439 Y CB -0.584 37.911 38.460 0.060 0.000 0.972 439 Y HN -0.008 nan 8.280 nan 0.000 0.504 440 T N -0.581 114.037 114.554 0.105 0.000 2.652 440 T HA -0.215 4.135 4.350 0.000 0.000 0.267 440 T C 1.773 176.555 174.700 0.138 0.000 1.039 440 T CA 2.320 64.457 62.100 0.062 0.000 1.153 440 T CB -0.744 68.154 68.868 0.049 0.000 0.863 440 T HN 0.427 nan 8.240 nan 0.000 0.428 441 T N 1.914 116.556 114.554 0.147 0.000 2.701 441 T HA 0.066 4.417 4.350 0.000 0.000 0.263 441 T C 2.053 176.772 174.700 0.033 0.000 1.040 441 T CA 0.933 63.208 62.100 0.291 0.000 1.147 441 T CB -0.443 68.578 68.868 0.256 0.000 0.865 441 T HN 0.278 nan 8.240 nan 0.000 0.426 442 I N 1.163 121.596 120.570 -0.229 0.000 2.208 442 I HA -0.212 3.958 4.170 0.000 0.000 0.245 442 I C 2.745 178.701 176.117 -0.268 0.000 1.097 442 I CA 1.155 62.188 61.300 -0.445 0.000 1.363 442 I CB -0.734 36.837 38.000 -0.715 0.000 1.051 442 I HN 0.253 nan 8.210 nan 0.000 0.413 443 T N 0.743 115.121 114.554 -0.293 0.000 2.607 443 T HA -0.250 4.100 4.350 0.000 0.000 0.267 443 T C 2.064 176.652 174.700 -0.187 0.000 1.049 443 T CA 1.786 63.720 62.100 -0.278 0.000 1.162 443 T CB -0.437 68.130 68.868 -0.501 0.000 0.863 443 T HN 0.507 nan 8.240 nan 0.000 0.424 444 A N 1.400 124.121 122.820 -0.165 0.000 1.883 444 A HA 0.078 4.398 4.320 0.000 0.000 0.217 444 A C 2.653 180.075 177.584 -0.271 0.000 1.186 444 A CA 2.088 53.953 52.037 -0.285 0.000 0.624 444 A CB -1.203 17.477 19.000 -0.532 0.000 0.822 444 A HN 0.533 nan 8.150 nan 0.000 0.444 445 A N -1.132 121.581 122.820 -0.177 0.000 1.902 445 A HA -0.212 4.108 4.320 0.000 0.000 0.217 445 A C 2.163 179.737 177.584 -0.016 0.000 1.181 445 A CA 2.214 54.214 52.037 -0.062 0.000 0.623 445 A CB -0.521 18.509 19.000 0.049 0.000 0.818 445 A HN 0.536 nan 8.150 nan 0.000 0.443 446 Q N -0.071 119.696 119.800 -0.055 0.000 2.084 446 Q HA -0.019 4.321 4.340 0.000 0.000 0.202 446 Q C 2.055 178.006 176.000 -0.081 0.000 0.978 446 Q CA 2.178 57.948 55.803 -0.055 0.000 0.844 446 Q CB -0.743 27.954 28.738 -0.067 0.000 0.898 446 Q HN 0.548 nan 8.270 nan 0.000 0.426 447 A N -0.899 121.852 122.820 -0.115 0.000 1.986 447 A HA -0.178 4.142 4.320 0.000 0.000 0.220 447 A C 1.750 179.278 177.584 -0.094 0.000 1.171 447 A CA 1.583 53.547 52.037 -0.122 0.000 0.640 447 A CB -0.645 18.262 19.000 -0.156 0.000 0.811 447 A HN 0.525 nan 8.150 nan 0.000 0.451 448 C N -1.583 117.669 119.300 -0.080 0.000 2.470 448 C HA 0.324 4.784 4.460 0.000 0.000 0.311 448 C C 1.551 176.554 174.990 0.023 0.000 1.387 448 C CA -0.662 58.322 59.018 -0.057 0.000 1.783 448 C CB -2.428 25.244 27.740 -0.113 0.000 2.416 448 C HN 0.653 nan 8.230 nan 0.000 0.558 449 Y N 3.798 124.056 120.300 -0.069 0.000 2.139 449 Y HA -0.283 4.267 4.550 0.000 0.000 0.282 449 Y C 2.088 178.006 175.900 0.030 0.000 1.179 449 Y CA 2.571 60.656 58.100 -0.025 0.000 1.161 449 Y CB -0.126 38.267 38.460 -0.111 0.000 0.970 449 Y HN 0.531 nan 8.280 nan 0.000 0.511 450 D N -0.659 119.691 120.400 -0.084 0.000 2.310 450 D HA -0.149 4.491 4.640 0.000 0.000 0.212 450 D C 1.425 177.684 176.300 -0.069 0.000 0.965 450 D CA 1.246 55.172 54.000 -0.123 0.000 0.879 450 D CB -0.483 40.300 40.800 -0.029 0.000 0.921 450 D HN 0.447 nan 8.370 nan 0.000 0.510 451 R N -0.890 119.590 120.500 -0.034 0.000 2.535 451 R HA 0.301 4.641 4.340 0.000 0.000 0.323 451 R C -0.097 176.207 176.300 0.006 0.000 0.979 451 R CA -0.638 55.468 56.100 0.009 0.000 1.120 451 R CB 0.697 30.993 30.300 -0.008 0.000 1.306 451 R HN 0.065 nan 8.270 nan 0.000 0.540 452 I N 1.255 121.840 120.570 0.025 0.000 2.452 452 I HA 0.071 4.242 4.170 0.000 0.000 0.287 452 I C 0.847 176.969 176.117 0.007 0.000 1.079 452 I CA 0.187 61.522 61.300 0.059 0.000 1.387 452 I CB 0.596 38.706 38.000 0.184 0.000 1.404 452 I HN 0.074 nan 8.210 nan 0.000 0.522 453 I N 7.134 127.589 120.570 -0.191 0.000 2.685 453 I HA 0.138 4.308 4.170 0.000 0.000 0.251 453 I C -0.484 175.414 176.117 -0.364 0.000 1.102 453 I CA 0.032 61.020 61.300 -0.519 0.000 1.442 453 I CB -0.018 37.481 38.000 -0.835 0.000 1.194 453 I HN 0.525 nan 8.210 nan 0.000 0.448 454 Y N 0.492 120.558 120.300 -0.389 0.000 2.521 454 Y HA 0.481 5.031 4.550 0.000 0.000 0.332 454 Y C -1.474 174.341 175.900 -0.141 0.000 1.121 454 Y CA -1.663 56.184 58.100 -0.422 0.000 1.037 454 Y CB 1.445 39.426 38.460 -0.798 0.000 1.330 454 Y HN -0.049 nan 8.280 nan 0.000 0.452 455 C N 4.037 122.991 119.300 -0.577 0.000 2.507 455 C HA 0.662 5.122 4.460 0.000 0.000 0.319 455 C C -1.142 173.417 174.990 -0.718 0.000 1.208 455 C CA -0.625 58.186 59.018 -0.344 0.000 1.619 455 C CB 1.472 29.299 27.740 0.144 0.000 2.230 455 C HN 0.765 nan 8.230 nan 0.000 0.492 456 D N 1.070 121.294 120.400 -0.293 0.000 2.323 456 D HA 0.320 4.961 4.640 0.000 0.000 0.242 456 D C 0.714 177.068 176.300 0.089 0.000 1.347 456 D CA 0.291 54.212 54.000 -0.132 0.000 0.988 456 D CB 1.093 41.890 40.800 -0.006 0.000 1.314 456 D HN 0.796 nan 8.370 nan 0.000 0.564 457 T N 2.111 116.735 114.554 0.117 0.000 13.359 457 T HA -0.325 4.025 4.350 0.000 0.000 0.419 457 T C 0.802 175.560 174.700 0.097 0.000 1.441 457 T CA 2.052 64.231 62.100 0.132 0.000 2.357 457 T CB -1.037 67.915 68.868 0.141 0.000 2.803 457 T HN 0.628 nan 8.240 nan 0.000 0.589 458 D N 2.698 123.145 120.400 0.080 0.000 2.424 458 D HA 0.346 4.986 4.640 0.000 0.000 0.220 458 D C 0.235 176.644 176.300 0.180 0.000 1.150 458 D CA 0.478 54.484 54.000 0.010 0.000 0.831 458 D CB -0.047 40.697 40.800 -0.092 0.000 0.981 458 D HN 0.762 nan 8.370 nan 0.000 0.500 459 S N -0.679 115.231 115.700 0.351 0.000 2.564 459 S HA 0.704 5.174 4.470 0.000 0.000 0.274 459 S C -0.775 174.139 174.600 0.523 0.000 1.124 459 S CA -0.932 57.584 58.200 0.526 0.000 0.869 459 S CB 1.830 65.292 63.200 0.437 0.000 1.105 459 S HN 0.114 nan 8.310 nan 0.000 0.472 460 I N 2.068 122.959 120.570 0.534 0.000 2.465 460 I HA 0.394 4.564 4.170 0.000 0.000 0.291 460 I C -0.565 175.831 176.117 0.464 0.000 1.014 460 I CA -0.623 60.896 61.300 0.365 0.000 1.093 460 I CB 1.846 39.864 38.000 0.030 0.000 1.267 460 I HN 0.717 nan 8.210 nan 0.000 0.431 461 H N 6.938 126.113 119.070 0.175 0.000 2.476 461 H HA 0.556 5.112 4.556 0.000 0.000 0.328 461 H C -0.927 174.446 175.328 0.075 0.000 1.073 461 H CA -0.788 55.369 56.048 0.182 0.000 1.229 461 H CB 1.888 31.753 29.762 0.170 0.000 1.432 461 H HN 0.260 nan 8.280 nan 0.000 0.477 462 L N 2.145 123.473 121.223 0.175 0.000 2.354 462 L HA 0.251 4.591 4.340 0.000 0.000 0.269 462 L C 0.517 177.362 176.870 -0.043 0.000 1.005 462 L CA -0.772 54.097 54.840 0.049 0.000 0.819 462 L CB 2.385 44.503 42.059 0.098 0.000 1.311 462 L HN 0.567 nan 8.230 nan 0.000 0.423 463 T N 1.638 116.142 114.554 -0.084 0.000 2.930 463 T HA 0.434 4.784 4.350 0.000 0.000 0.306 463 T C 0.336 174.996 174.700 -0.066 0.000 1.045 463 T CA 1.051 63.106 62.100 -0.075 0.000 1.134 463 T CB 0.856 69.723 68.868 -0.001 0.000 0.961 463 T HN 0.958 nan 8.240 nan 0.000 0.545 464 G N 2.221 110.968 108.800 -0.087 0.000 2.795 464 G HA2 -0.160 3.800 3.960 0.000 0.000 0.664 464 G HA3 -0.160 3.800 3.960 0.000 0.000 0.664 464 G C 0.507 175.336 174.900 -0.118 0.000 1.381 464 G CA 0.067 45.120 45.100 -0.078 0.000 0.853 464 G HN 1.131 nan 8.290 nan 0.000 0.545 465 T N -2.844 111.654 114.554 -0.093 0.000 3.043 465 T HA 0.425 4.775 4.350 0.000 0.000 0.272 465 T C 0.345 174.993 174.700 -0.086 0.000 0.990 465 T CA 0.725 62.763 62.100 -0.103 0.000 0.897 465 T CB 0.488 69.295 68.868 -0.103 0.000 1.111 465 T HN 0.607 nan 8.240 nan 0.000 0.529 466 E N 1.532 121.693 120.200 -0.064 0.000 2.231 466 E HA 0.409 4.759 4.350 0.000 0.000 0.277 466 E C -0.235 176.341 176.600 -0.039 0.000 0.999 466 E CA -0.652 55.716 56.400 -0.054 0.000 0.827 466 E CB 2.045 31.722 29.700 -0.039 0.000 1.101 466 E HN 0.446 nan 8.360 nan 0.000 0.393 467 I N 4.246 124.794 120.570 -0.037 0.000 2.598 467 I HA 0.007 4.177 4.170 0.000 0.000 0.284 467 I C -1.969 174.115 176.117 -0.055 0.000 1.140 467 I CA -1.523 59.774 61.300 -0.005 0.000 1.420 467 I CB -0.002 37.998 38.000 0.000 0.000 1.387 467 I HN 0.080 nan 8.210 nan 0.000 0.553 468 P HA 0.030 nan 4.420 nan 0.000 0.267 468 P C 0.180 177.414 177.300 -0.110 0.000 1.205 468 P CA -0.140 62.897 63.100 -0.106 0.000 0.765 468 P CB 0.576 32.188 31.700 -0.147 0.000 0.828 469 D N 1.925 122.280 120.400 -0.076 0.000 2.116 469 D HA -0.148 4.492 4.640 0.000 0.000 0.193 469 D C 1.782 178.037 176.300 -0.075 0.000 0.998 469 D CA 1.655 55.618 54.000 -0.062 0.000 0.836 469 D CB -0.274 40.500 40.800 -0.044 0.000 0.951 469 D HN 0.212 nan 8.370 nan 0.000 0.449 470 V N 1.046 120.907 119.914 -0.089 0.000 2.527 470 V HA -0.225 3.896 4.120 0.000 0.000 0.255 470 V C 2.303 178.323 176.094 -0.124 0.000 1.081 470 V CA 1.798 64.039 62.300 -0.098 0.000 1.092 470 V CB -1.132 30.626 31.823 -0.108 0.000 0.673 470 V HN 0.349 nan 8.190 nan 0.000 0.470 471 I N -4.503 115.965 120.570 -0.171 0.000 4.154 471 I HA 0.288 4.459 4.170 0.000 0.000 0.334 471 I C 2.021 178.053 176.117 -0.142 0.000 1.371 471 I CA 0.034 61.209 61.300 -0.208 0.000 1.110 471 I CB -0.176 37.583 38.000 -0.402 0.000 1.085 471 I HN -0.064 nan 8.210 nan 0.000 0.398 472 K N 1.767 122.106 120.400 -0.101 0.000 2.077 472 K HA -0.224 4.096 4.320 0.000 0.000 0.213 472 K C 1.219 177.833 176.600 0.024 0.000 1.051 472 K CA 2.385 58.651 56.287 -0.036 0.000 0.929 472 K CB -0.309 32.178 32.500 -0.022 0.000 0.715 472 K HN 0.427 nan 8.250 nan 0.000 0.451 473 D N 0.514 120.928 120.400 0.023 0.000 2.310 473 D HA -0.104 4.536 4.640 0.000 0.000 0.212 473 D C 1.524 177.907 176.300 0.138 0.000 0.965 473 D CA 0.959 55.001 54.000 0.070 0.000 0.879 473 D CB 0.028 40.852 40.800 0.040 0.000 0.921 473 D HN 0.472 nan 8.370 nan 0.000 0.510 474 I N -2.722 117.910 120.570 0.104 0.000 3.974 474 I HA 0.201 4.372 4.170 0.000 0.000 0.334 474 I C -0.141 176.180 176.117 0.341 0.000 1.437 474 I CA -0.337 61.036 61.300 0.121 0.000 1.113 474 I CB 0.639 38.635 38.000 -0.006 0.000 1.063 474 I HN -0.386 nan 8.210 nan 0.000 0.400 475 V N 2.407 122.501 119.914 0.300 0.000 2.427 475 V HA 0.492 4.612 4.120 0.000 0.000 0.286 475 V C -0.703 175.570 176.094 0.298 0.000 1.034 475 V CA -0.090 62.396 62.300 0.311 0.000 0.893 475 V CB 1.469 33.398 31.823 0.177 0.000 0.982 475 V HN 0.331 nan 8.190 nan 0.000 0.452 476 D N 4.959 125.528 120.400 0.281 0.000 2.886 476 D HA 0.302 4.942 4.640 0.000 0.000 0.216 476 D C -2.346 174.024 176.300 0.117 0.000 1.256 476 D CA -1.172 52.890 54.000 0.104 0.000 0.844 476 D CB 3.304 44.006 40.800 -0.164 0.000 1.669 476 D HN 0.125 nan 8.370 nan 0.000 0.513 477 P HA -0.080 nan 4.420 nan 0.000 0.216 477 P C 0.743 178.066 177.300 0.039 0.000 1.150 477 P CA 1.571 64.714 63.100 0.071 0.000 0.843 477 P CB 0.516 32.241 31.700 0.042 0.000 0.787 478 K N -2.105 118.291 120.400 -0.007 0.000 2.443 478 K HA 0.130 4.450 4.320 0.000 0.000 0.200 478 K C 0.485 177.056 176.600 -0.048 0.000 1.278 478 K CA -0.141 56.132 56.287 -0.024 0.000 0.925 478 K CB 0.303 32.782 32.500 -0.035 0.000 1.225 478 K HN -0.004 nan 8.250 nan 0.000 0.514 479 K N 2.216 122.537 120.400 -0.132 0.000 2.530 479 K HA -0.065 4.256 4.320 0.000 0.000 0.280 479 K C -0.126 176.480 176.600 0.010 0.000 1.004 479 K CA -0.174 56.005 56.287 -0.181 0.000 1.071 479 K CB 0.255 32.386 32.500 -0.615 0.000 0.876 479 K HN -0.057 nan 8.250 nan 0.000 0.487 480 L N 2.907 124.146 121.223 0.027 0.000 2.584 480 L HA 0.034 4.374 4.340 0.000 0.000 0.272 480 L C 1.143 178.093 176.870 0.133 0.000 1.195 480 L CA 1.829 56.692 54.840 0.038 0.000 0.920 480 L CB -0.092 41.932 42.059 -0.058 0.000 1.173 480 L HN 0.928 nan 8.230 nan 0.000 0.489 481 G N 2.293 111.115 108.800 0.037 0.000 2.199 481 G HA2 -0.327 3.634 3.960 0.000 0.000 0.254 481 G HA3 -0.327 3.634 3.960 0.000 0.000 0.254 481 G C 0.150 174.976 174.900 -0.124 0.000 0.982 481 G CA 0.310 45.372 45.100 -0.063 0.000 0.632 481 G HN 0.606 nan 8.290 nan 0.000 0.529 482 Y N -0.733 119.491 120.300 -0.127 0.000 2.295 482 Y HA 0.582 5.132 4.550 0.000 0.000 0.331 482 Y C 0.726 176.552 175.900 -0.122 0.000 1.311 482 Y CA -0.894 57.165 58.100 -0.068 0.000 1.430 482 Y CB 0.448 38.928 38.460 0.034 0.000 1.339 482 Y HN 0.175 nan 8.280 nan 0.000 0.552 483 W N 1.066 122.478 121.300 0.187 0.000 2.351 483 W HA 0.621 5.281 4.660 0.000 0.000 0.311 483 W C -0.409 176.276 176.519 0.278 0.000 1.168 483 W CA -0.532 56.920 57.345 0.179 0.000 1.200 483 W CB 0.756 30.249 29.460 0.054 0.000 1.221 483 W HN 0.505 nan 8.180 nan 0.000 0.519 484 A N 2.434 125.557 122.820 0.505 0.000 2.305 484 A HA 0.296 4.616 4.320 0.000 0.000 0.322 484 A C -0.962 176.931 177.584 0.515 0.000 1.187 484 A CA -0.729 51.553 52.037 0.408 0.000 0.825 484 A CB 0.329 19.467 19.000 0.229 0.000 1.164 484 A HN 0.618 nan 8.150 nan 0.000 0.498 485 H N 1.518 120.752 119.070 0.274 0.000 3.160 485 H HA 0.180 4.736 4.556 0.000 0.000 0.257 485 H C 0.884 176.149 175.328 -0.106 0.000 1.140 485 H CA 0.331 56.336 56.048 -0.072 0.000 1.492 485 H CB 0.509 30.260 29.762 -0.019 0.000 1.529 485 H HN 0.862 nan 8.280 nan 0.000 0.490 486 E N 3.348 123.469 120.200 -0.132 0.000 2.021 486 E HA -0.015 4.335 4.350 0.000 0.000 0.189 486 E C -0.059 176.395 176.600 -0.244 0.000 0.980 486 E CA 1.177 57.507 56.400 -0.116 0.000 0.803 486 E CB 0.325 30.017 29.700 -0.013 0.000 0.766 486 E HN 0.653 nan 8.360 nan 0.000 0.449 487 S N -2.616 112.897 115.700 -0.312 0.000 2.661 487 S HA 0.608 5.079 4.470 0.000 0.000 0.268 487 S C -0.991 173.499 174.600 -0.183 0.000 1.162 487 S CA -0.779 57.272 58.200 -0.249 0.000 0.817 487 S CB 1.646 64.801 63.200 -0.075 0.000 1.141 487 S HN -0.030 nan 8.310 nan 0.000 0.477 488 T N 2.045 116.570 114.554 -0.049 0.000 2.921 488 T HA 0.663 5.013 4.350 0.000 0.000 0.297 488 T C -1.194 173.585 174.700 0.131 0.000 1.013 488 T CA -0.562 61.543 62.100 0.008 0.000 0.990 488 T CB 0.648 69.552 68.868 0.059 0.000 1.023 488 T HN 0.705 nan 8.240 nan 0.000 0.447 489 F N 0.744 120.714 119.950 0.034 0.000 2.508 489 F HA 0.689 5.216 4.527 0.000 0.000 0.325 489 F C 1.121 176.816 175.800 -0.174 0.000 1.090 489 F CA -1.416 56.506 58.000 -0.130 0.000 0.945 489 F CB 1.493 40.443 39.000 -0.083 0.000 1.156 489 F HN 0.508 nan 8.300 nan 0.000 0.463 490 K N 1.788 121.985 120.400 -0.338 0.000 2.062 490 K HA 0.075 4.395 4.320 0.000 0.000 0.205 490 K C -0.058 176.552 176.600 0.018 0.000 1.051 490 K CA 1.024 57.132 56.287 -0.298 0.000 0.941 490 K CB 0.234 32.385 32.500 -0.582 0.000 0.719 490 K HN 0.941 nan 8.250 nan 0.000 0.440 491 R N -1.404 119.173 120.500 0.128 0.000 2.710 491 R HA 0.692 5.032 4.340 0.000 0.000 0.270 491 R C -1.791 174.712 176.300 0.339 0.000 1.021 491 R CA -0.968 55.260 56.100 0.212 0.000 0.889 491 R CB 1.705 31.966 30.300 -0.064 0.000 1.243 491 R HN 0.021 nan 8.270 nan 0.000 0.464 492 A N 1.019 124.051 122.820 0.353 0.000 2.610 492 A HA 0.754 5.074 4.320 0.000 0.000 0.291 492 A C -1.666 176.004 177.584 0.143 0.000 1.086 492 A CA -0.905 51.184 52.037 0.088 0.000 0.677 492 A CB 2.307 21.003 19.000 -0.508 0.000 1.278 492 A HN 0.716 nan 8.150 nan 0.000 0.414 493 K N 0.647 120.927 120.400 -0.200 0.000 2.553 493 K HA 0.580 4.900 4.320 0.000 0.000 0.250 493 K C -2.337 174.158 176.600 -0.174 0.000 0.953 493 K CA -0.364 55.893 56.287 -0.050 0.000 0.800 493 K CB 1.316 33.783 32.500 -0.055 0.000 1.243 493 K HN 0.631 nan 8.250 nan 0.000 0.435 494 Y N 4.517 124.821 120.300 0.006 0.000 2.328 494 Y HA 0.289 4.839 4.550 0.000 0.000 0.336 494 Y C 0.826 176.732 175.900 0.010 0.000 0.960 494 Y CA -0.752 57.339 58.100 -0.016 0.000 1.134 494 Y CB 1.482 39.834 38.460 -0.179 0.000 1.166 494 Y HN 0.462 nan 8.280 nan 0.000 0.464 495 L N 2.943 124.246 121.223 0.133 0.000 2.202 495 L HA 0.257 4.598 4.340 0.000 0.000 0.205 495 L C 0.770 177.659 176.870 0.030 0.000 1.083 495 L CA 0.714 55.561 54.840 0.011 0.000 0.790 495 L CB 0.089 42.050 42.059 -0.163 0.000 0.942 495 L HN 0.646 nan 8.230 nan 0.000 0.452 496 R N -1.452 119.090 120.500 0.069 0.000 2.855 496 R HA 0.201 4.541 4.340 0.000 0.000 0.274 496 R C -1.302 175.079 176.300 0.136 0.000 0.997 496 R CA -0.898 55.248 56.100 0.075 0.000 0.856 496 R CB 0.483 30.814 30.300 0.051 0.000 1.378 496 R HN -0.146 nan 8.270 nan 0.000 0.462 497 Q N 1.604 121.509 119.800 0.176 0.000 2.485 497 Q HA -0.088 4.252 4.340 0.000 0.000 0.348 497 Q C -0.421 175.748 176.000 0.281 0.000 1.097 497 Q CA 1.357 57.341 55.803 0.301 0.000 1.079 497 Q CB 0.134 28.999 28.738 0.212 0.000 1.108 497 Q HN 0.602 nan 8.270 nan 0.000 0.400 498 K N -0.640 120.007 120.400 0.412 0.000 3.426 498 K HA -0.185 4.136 4.320 0.000 0.000 0.315 498 K C -0.611 176.102 176.600 0.188 0.000 1.293 498 K CA 1.262 57.745 56.287 0.326 0.000 0.955 498 K CB -1.660 30.982 32.500 0.236 0.000 1.238 498 K HN 0.631 nan 8.250 nan 0.000 0.441 499 T N 0.889 115.556 114.554 0.189 0.000 2.934 499 T HA 0.524 4.874 4.350 0.000 0.000 0.328 499 T C -0.809 174.013 174.700 0.204 0.000 1.068 499 T CA -0.687 61.496 62.100 0.138 0.000 1.018 499 T CB 0.334 69.260 68.868 0.098 0.000 1.009 499 T HN 0.298 nan 8.240 nan 0.000 0.471 500 Y N 1.339 121.590 120.300 -0.081 0.000 2.741 500 Y HA 0.773 5.324 4.550 0.000 0.000 0.339 500 Y C -1.872 173.559 175.900 -0.781 0.000 1.226 500 Y CA -1.951 55.904 58.100 -0.409 0.000 1.072 500 Y CB 0.918 38.821 38.460 -0.929 0.000 1.331 500 Y HN 0.543 nan 8.280 nan 0.000 0.453 501 I N -0.172 119.878 120.570 -0.867 0.000 2.828 501 I HA 0.816 4.986 4.170 0.000 0.000 0.302 501 I C -1.417 174.256 176.117 -0.740 0.000 1.101 501 I CA -1.170 59.486 61.300 -1.074 0.000 1.031 501 I CB 2.612 39.744 38.000 -1.448 0.000 1.231 501 I HN 0.790 nan 8.210 nan 0.000 0.427 502 Q N 1.986 121.400 119.800 -0.642 0.000 2.416 502 Q HA 0.413 4.753 4.340 0.000 0.000 0.281 502 Q C -1.847 174.083 176.000 -0.117 0.000 1.067 502 Q CA -0.841 54.751 55.803 -0.352 0.000 0.809 502 Q CB 2.939 31.433 28.738 -0.406 0.000 1.418 502 Q HN 0.565 nan 8.270 nan 0.000 0.411 503 D N 1.939 122.391 120.400 0.087 0.000 2.473 503 D HA 0.309 4.950 4.640 0.000 0.000 0.226 503 D C -0.611 175.652 176.300 -0.063 0.000 1.089 503 D CA -0.198 53.844 54.000 0.070 0.000 0.883 503 D CB 0.694 41.506 40.800 0.020 0.000 1.029 503 D HN 0.283 nan 8.370 nan 0.000 0.517 504 I N 2.318 122.857 120.570 -0.051 0.000 2.428 504 I HA 0.158 4.328 4.170 0.000 0.000 0.289 504 I C 0.389 176.440 176.117 -0.110 0.000 1.019 504 I CA -0.662 60.608 61.300 -0.051 0.000 1.351 504 I CB 0.224 38.228 38.000 0.007 0.000 1.412 504 I HN 0.225 nan 8.210 nan 0.000 0.513 505 Y N 5.523 125.791 120.300 -0.054 0.000 2.442 505 Y HA 0.183 4.733 4.550 0.000 0.000 0.330 505 Y C 0.532 176.440 175.900 0.014 0.000 1.129 505 Y CA 0.042 58.076 58.100 -0.111 0.000 1.365 505 Y CB 0.584 38.885 38.460 -0.266 0.000 1.233 505 Y HN 0.356 nan 8.280 nan 0.000 0.529 506 M N 3.613 123.383 119.600 0.284 0.000 2.464 506 M HA 0.369 4.849 4.480 0.000 0.000 0.308 506 M C -0.949 175.475 176.300 0.206 0.000 1.127 506 M CA -1.284 54.132 55.300 0.193 0.000 0.913 506 M CB 2.018 34.697 32.600 0.132 0.000 1.689 506 M HN 0.482 nan 8.290 nan 0.000 0.445 507 K N 1.287 121.762 120.400 0.124 0.000 2.378 507 K HA 0.435 4.756 4.320 0.000 0.000 0.252 507 K C -1.113 175.516 176.600 0.049 0.000 0.931 507 K CA -0.305 56.035 56.287 0.088 0.000 0.794 507 K CB 1.921 34.467 32.500 0.076 0.000 1.181 507 K HN 0.670 nan 8.250 nan 0.000 0.425 508 E N 3.441 123.660 120.200 0.032 0.000 2.229 508 E HA 0.176 4.526 4.350 0.000 0.000 0.283 508 E C -0.225 176.382 176.600 0.011 0.000 1.030 508 E CA -0.470 55.941 56.400 0.019 0.000 0.836 508 E CB 1.088 30.795 29.700 0.011 0.000 1.068 508 E HN 0.502 nan 8.360 nan 0.000 0.401 509 V N 4.685 124.604 119.914 0.009 0.000 2.423 509 V HA -0.058 4.063 4.120 0.000 0.000 0.233 509 V C 0.992 177.087 176.094 0.001 0.000 1.067 509 V CA 1.088 63.390 62.300 0.004 0.000 1.073 509 V CB -0.055 31.769 31.823 0.003 0.000 0.715 509 V HN 0.731 nan 8.190 nan 0.000 0.485 510 D N -0.388 120.012 120.400 -0.000 0.000 2.685 510 D HA 0.142 4.782 4.640 0.000 0.000 0.257 510 D C 1.636 177.935 176.300 -0.001 0.000 1.472 510 D CA 1.201 55.200 54.000 -0.002 0.000 1.125 510 D CB 0.237 41.035 40.800 -0.004 0.000 0.969 510 D HN 0.372 nan 8.370 nan 0.000 0.281 511 G N 0.230 109.030 108.800 -0.001 0.000 2.850 511 G HA2 0.063 4.023 3.960 0.000 0.000 0.211 511 G HA3 0.063 4.023 3.960 0.000 0.000 0.211 511 G C 0.674 175.576 174.900 0.003 0.000 1.124 511 G CA -0.042 45.058 45.100 0.000 0.000 0.769 511 G HN 0.036 nan 8.290 nan 0.000 0.535 512 K N -0.245 120.156 120.400 0.003 0.000 2.107 512 K HA 0.546 4.866 4.320 0.000 0.000 0.251 512 K C -1.392 175.214 176.600 0.010 0.000 1.012 512 K CA -0.623 55.667 56.287 0.005 0.000 0.920 512 K CB 1.851 34.352 32.500 0.002 0.000 1.033 512 K HN 0.029 nan 8.250 nan 0.000 0.478 513 L N 2.207 123.439 121.223 0.014 0.000 2.343 513 L HA 0.301 4.641 4.340 0.000 0.000 0.278 513 L C -0.810 176.073 176.870 0.022 0.000 0.996 513 L CA -0.586 54.268 54.840 0.023 0.000 0.831 513 L CB 1.549 43.625 42.059 0.029 0.000 1.232 513 L HN 0.508 nan 8.230 nan 0.000 0.413 514 V N 1.021 120.950 119.914 0.024 0.000 3.166 514 V HA 0.703 4.823 4.120 0.000 0.000 0.317 514 V C -0.236 175.873 176.094 0.025 0.000 1.136 514 V CA -0.975 61.335 62.300 0.017 0.000 1.035 514 V CB 1.646 33.473 31.823 0.006 0.000 1.110 514 V HN 0.675 nan 8.190 nan 0.000 0.450 515 E N 1.193 121.396 120.200 0.005 0.000 2.324 515 E HA 0.553 4.903 4.350 0.000 0.000 0.271 515 E C 0.355 176.955 176.600 -0.000 0.000 1.028 515 E CA 0.881 57.280 56.400 -0.002 0.000 0.890 515 E CB 0.759 30.425 29.700 -0.057 0.000 1.004 515 E HN 1.081 nan 8.360 nan 0.000 0.431 516 G N 1.140 109.969 108.800 0.047 0.000 2.820 516 G HA2 0.522 4.482 3.960 0.000 0.000 0.291 516 G HA3 0.522 4.482 3.960 0.000 0.000 0.291 516 G C -0.500 174.383 174.900 -0.027 0.000 1.323 516 G CA -0.618 44.507 45.100 0.041 0.000 1.055 516 G HN 0.516 nan 8.290 nan 0.000 0.520 517 S N -0.787 114.862 115.700 -0.085 0.000 2.730 517 S HA 0.521 4.991 4.470 0.000 0.000 0.284 517 S C -1.944 172.323 174.600 -0.555 0.000 1.153 517 S CA -1.141 56.924 58.200 -0.225 0.000 0.995 517 S CB 2.260 65.392 63.200 -0.113 0.000 1.058 517 S HN 0.179 nan 8.310 nan 0.000 0.552 518 P HA -0.000 nan 4.420 nan 0.000 0.222 518 P C -0.090 177.012 177.300 -0.329 0.000 1.147 518 P CA 1.185 63.675 63.100 -1.017 0.000 0.790 518 P CB -0.112 31.229 31.700 -0.598 0.000 0.780 519 D N -1.544 118.768 120.400 -0.146 0.000 2.259 519 D HA -0.039 4.601 4.640 0.000 0.000 0.216 519 D C 0.460 176.803 176.300 0.071 0.000 0.961 519 D CA 0.809 54.807 54.000 -0.005 0.000 0.878 519 D CB -0.513 40.271 40.800 -0.026 0.000 1.009 519 D HN 0.135 nan 8.370 nan 0.000 0.490 520 D N -0.111 120.320 120.400 0.052 0.000 2.485 520 D HA 0.271 4.911 4.640 0.000 0.000 0.229 520 D C -1.266 175.138 176.300 0.173 0.000 1.101 520 D CA -0.736 53.306 54.000 0.070 0.000 0.906 520 D CB -0.162 40.653 40.800 0.025 0.000 1.019 520 D HN 0.223 nan 8.370 nan 0.000 0.516 521 Y N -0.354 119.933 120.300 -0.022 0.000 2.641 521 Y HA 0.414 4.964 4.550 0.000 0.000 0.333 521 Y C -0.140 175.787 175.900 0.046 0.000 1.174 521 Y CA -0.631 57.489 58.100 0.033 0.000 1.057 521 Y CB 0.972 39.495 38.460 0.106 0.000 1.322 521 Y HN 0.013 nan 8.280 nan 0.000 0.457 522 T N -2.896 111.612 114.554 -0.076 0.000 2.969 522 T HA 0.365 4.715 4.350 0.000 0.000 0.258 522 T C -0.372 174.302 174.700 -0.043 0.000 0.962 522 T CA 0.273 62.271 62.100 -0.170 0.000 0.903 522 T CB 0.449 69.276 68.868 -0.069 0.000 1.177 522 T HN 0.642 nan 8.240 nan 0.000 0.511 523 D N 0.349 120.846 120.400 0.163 0.000 2.570 523 D HA 0.486 5.126 4.640 0.000 0.000 0.244 523 D C -1.288 175.174 176.300 0.270 0.000 1.178 523 D CA -0.588 53.518 54.000 0.177 0.000 0.881 523 D CB 2.590 43.452 40.800 0.103 0.000 1.453 523 D HN 0.020 nan 8.370 nan 0.000 0.447 524 I N 1.773 122.439 120.570 0.160 0.000 2.420 524 I HA 0.164 4.334 4.170 0.000 0.000 0.282 524 I C 0.156 176.324 176.117 0.084 0.000 1.019 524 I CA -0.512 60.846 61.300 0.097 0.000 1.130 524 I CB 1.449 39.486 38.000 0.061 0.000 1.262 524 I HN 0.123 nan 8.210 nan 0.000 0.454 525 K N 6.613 127.055 120.400 0.071 0.000 2.276 525 K HA 0.263 4.583 4.320 0.000 0.000 0.285 525 K C -1.090 175.569 176.600 0.099 0.000 1.062 525 K CA -0.374 55.958 56.287 0.076 0.000 0.918 525 K CB 0.938 33.464 32.500 0.042 0.000 1.055 525 K HN 0.307 nan 8.250 nan 0.000 0.477 526 F N 3.513 123.443 119.950 -0.034 0.000 2.424 526 F HA 0.213 4.740 4.527 0.000 0.000 0.356 526 F C -0.267 175.475 175.800 -0.097 0.000 1.110 526 F CA 0.052 58.020 58.000 -0.052 0.000 1.161 526 F CB 1.196 40.173 39.000 -0.038 0.000 1.115 526 F HN 0.404 nan 8.300 nan 0.000 0.507 527 S N 5.527 120.824 115.700 -0.671 0.000 2.502 527 S HA 0.783 5.253 4.470 0.000 0.000 0.304 527 S C -1.539 172.545 174.600 -0.859 0.000 1.097 527 S CA -0.570 57.287 58.200 -0.571 0.000 1.045 527 S CB 1.094 64.105 63.200 -0.314 0.000 1.019 527 S HN 0.445 nan 8.310 nan 0.000 0.481 528 V N 5.959 125.452 119.914 -0.703 0.000 2.487 528 V HA 0.599 4.719 4.120 0.000 0.000 0.298 528 V C -0.759 174.968 176.094 -0.611 0.000 1.028 528 V CA -0.865 60.975 62.300 -0.767 0.000 0.860 528 V CB 1.854 33.331 31.823 -0.578 0.000 0.991 528 V HN 0.735 nan 8.190 nan 0.000 0.427 529 K N 3.041 122.959 120.400 -0.803 0.000 2.323 529 K HA 0.746 5.066 4.320 0.000 0.000 0.259 529 K C -1.011 175.386 176.600 -0.339 0.000 0.947 529 K CA -0.306 55.618 56.287 -0.605 0.000 0.819 529 K CB 1.870 33.835 32.500 -0.892 0.000 1.109 529 K HN 0.759 nan 8.250 nan 0.000 0.429 530 C N 1.715 120.940 119.300 -0.126 0.000 3.094 530 C HA 0.492 4.952 4.460 0.000 0.000 0.414 530 C C -0.539 174.498 174.990 0.078 0.000 0.993 530 C CA -0.704 58.340 59.018 0.043 0.000 1.217 530 C CB 0.454 28.285 27.740 0.152 0.000 1.603 530 C HN 0.948 nan 8.230 nan 0.000 0.564 531 A N 3.668 126.565 122.820 0.128 0.000 2.548 531 A HA 0.480 4.800 4.320 0.000 0.000 0.247 531 A C 1.585 179.282 177.584 0.188 0.000 1.067 531 A CA 1.373 53.489 52.037 0.133 0.000 0.757 531 A CB -0.389 18.694 19.000 0.138 0.000 0.996 531 A HN 2.840 nan 8.150 nan 0.000 0.504 532 G N 1.378 110.224 108.800 0.076 0.000 2.184 532 G HA2 -0.278 3.682 3.960 0.000 0.000 0.264 532 G HA3 -0.278 3.682 3.960 0.000 0.000 0.264 532 G C 0.382 175.038 174.900 -0.407 0.000 0.975 532 G CA 0.580 45.686 45.100 0.011 0.000 0.642 532 G HN 1.047 nan 8.290 nan 0.000 0.536 533 M N 3.098 122.431 119.600 -0.445 0.000 2.146 533 M HA 0.445 4.925 4.480 0.000 0.000 0.352 533 M C 1.314 177.411 176.300 -0.339 0.000 1.343 533 M CA 0.323 55.222 55.300 -0.668 0.000 1.115 533 M CB 0.518 32.943 32.600 -0.292 0.000 1.657 533 M HN 0.455 nan 8.290 nan 0.000 0.471 534 T N 0.592 114.953 114.554 -0.322 0.000 2.813 534 T HA 0.123 4.474 4.350 0.000 0.000 0.297 534 T C 0.693 175.331 174.700 -0.104 0.000 1.036 534 T CA -0.659 61.343 62.100 -0.164 0.000 1.044 534 T CB 0.695 69.487 68.868 -0.125 0.000 0.993 534 T HN 0.651 nan 8.240 nan 0.000 0.535 535 D N 0.143 120.504 120.400 -0.066 0.000 2.123 535 D HA -0.085 4.555 4.640 0.000 0.000 0.196 535 D C 1.935 178.225 176.300 -0.017 0.000 0.992 535 D CA 1.281 55.257 54.000 -0.040 0.000 0.833 535 D CB -0.143 40.642 40.800 -0.026 0.000 0.954 535 D HN 0.687 nan 8.370 nan 0.000 0.455 536 K N 0.128 120.520 120.400 -0.014 0.000 2.057 536 K HA -0.078 4.242 4.320 0.000 0.000 0.207 536 K C 2.151 178.771 176.600 0.032 0.000 1.049 536 K CA 0.748 57.041 56.287 0.009 0.000 0.931 536 K CB -0.068 32.436 32.500 0.007 0.000 0.714 536 K HN 0.146 nan 8.250 nan 0.000 0.440 537 I N 0.794 121.379 120.570 0.024 0.000 2.353 537 I HA -0.236 3.934 4.170 0.000 0.000 0.248 537 I C 2.033 178.231 176.117 0.135 0.000 1.119 537 I CA 1.022 62.378 61.300 0.094 0.000 1.417 537 I CB -0.121 37.919 38.000 0.067 0.000 1.078 537 I HN 0.095 nan 8.210 nan 0.000 0.421 538 K N 1.193 121.622 120.400 0.048 0.000 2.152 538 K HA -0.186 4.135 4.320 0.000 0.000 0.206 538 K C 1.944 178.590 176.600 0.076 0.000 1.048 538 K CA 1.265 57.566 56.287 0.023 0.000 0.933 538 K CB -0.132 32.338 32.500 -0.050 0.000 0.721 538 K HN 0.327 nan 8.250 nan 0.000 0.447 539 K N 0.679 121.126 120.400 0.077 0.000 2.362 539 K HA -0.096 4.224 4.320 0.000 0.000 0.200 539 K C 1.629 178.284 176.600 0.091 0.000 1.046 539 K CA 0.753 57.090 56.287 0.084 0.000 0.952 539 K CB 0.141 32.675 32.500 0.057 0.000 0.753 539 K HN 0.161 nan 8.250 nan 0.000 0.466 540 E N 0.660 120.944 120.200 0.141 0.000 2.299 540 E HA -0.024 4.327 4.350 0.000 0.000 0.193 540 E C 0.356 177.080 176.600 0.207 0.000 0.998 540 E CA 0.322 56.842 56.400 0.198 0.000 0.851 540 E CB 0.209 30.090 29.700 0.303 0.000 0.795 540 E HN -0.003 nan 8.360 nan 0.000 0.492 541 V N 2.707 122.691 119.914 0.117 0.000 2.555 541 V HA 0.080 4.200 4.120 0.000 0.000 0.286 541 V C 0.762 176.828 176.094 -0.047 0.000 1.044 541 V CA 0.141 62.407 62.300 -0.056 0.000 1.026 541 V CB 1.025 32.749 31.823 -0.164 0.000 0.981 541 V HN 0.221 nan 8.190 nan 0.000 0.480 542 T N 0.781 115.273 114.554 -0.103 0.000 2.773 542 T HA 0.502 4.852 4.350 0.000 0.000 0.278 542 T C 0.536 175.222 174.700 -0.024 0.000 1.011 542 T CA -0.464 61.487 62.100 -0.248 0.000 1.014 542 T CB 0.976 69.754 68.868 -0.149 0.000 1.293 542 T HN 0.134 nan 8.240 nan 0.000 0.554 543 F N 0.935 120.819 119.950 -0.110 0.000 2.293 543 F HA 0.126 4.653 4.527 0.000 0.000 0.300 543 F C 2.334 178.175 175.800 0.069 0.000 1.086 543 F CA 1.092 59.117 58.000 0.042 0.000 1.375 543 F CB -0.250 38.764 39.000 0.025 0.000 1.045 543 F HN 0.577 nan 8.300 nan 0.000 0.516 544 E N -0.157 120.156 120.200 0.188 0.000 2.086 544 E HA -0.124 4.226 4.350 0.000 0.000 0.190 544 E C 1.829 178.501 176.600 0.121 0.000 0.975 544 E CA 1.166 57.650 56.400 0.140 0.000 0.813 544 E CB -0.442 29.318 29.700 0.100 0.000 0.768 544 E HN 0.362 nan 8.360 nan 0.000 0.457 545 N N 0.168 118.941 118.700 0.121 0.000 2.467 545 N HA -0.102 4.639 4.740 0.000 0.000 0.184 545 N C -0.064 175.516 175.510 0.118 0.000 1.106 545 N CA -0.001 53.146 53.050 0.162 0.000 0.892 545 N CB -0.394 38.250 38.487 0.262 0.000 0.969 545 N HN 0.027 nan 8.380 nan 0.000 0.454 546 F N 2.360 122.224 119.950 -0.145 0.000 2.662 546 F HA 0.278 4.805 4.527 0.000 0.000 0.343 546 F C -0.074 175.654 175.800 -0.120 0.000 1.302 546 F CA -0.328 57.525 58.000 -0.245 0.000 1.142 546 F CB -0.468 38.348 39.000 -0.307 0.000 1.524 546 F HN -0.114 nan 8.300 nan 0.000 0.668 547 K N 2.441 122.678 120.400 -0.271 0.000 2.512 547 K HA 0.455 4.775 4.320 0.000 0.000 0.263 547 K C -1.159 175.322 176.600 -0.199 0.000 0.966 547 K CA -1.217 54.939 56.287 -0.219 0.000 0.851 547 K CB 2.408 34.877 32.500 -0.052 0.000 1.395 547 K HN -0.055 nan 8.250 nan 0.000 0.440 548 V N 2.075 121.882 119.914 -0.179 0.000 2.458 548 V HA 0.176 4.296 4.120 0.000 0.000 0.287 548 V C 1.198 177.255 176.094 -0.062 0.000 1.009 548 V CA 1.844 64.070 62.300 -0.125 0.000 1.091 548 V CB 0.074 31.834 31.823 -0.106 0.000 0.960 548 V HN 1.158 nan 8.190 nan 0.000 0.476 549 G N 4.889 113.663 108.800 -0.043 0.000 2.336 549 G HA2 -0.219 3.741 3.960 0.000 0.000 0.194 549 G HA3 -0.219 3.741 3.960 0.000 0.000 0.194 549 G C 0.099 175.003 174.900 0.007 0.000 0.999 549 G CA -0.170 44.913 45.100 -0.030 0.000 0.669 549 G HN 0.707 nan 8.290 nan 0.000 0.482 550 F N 2.809 122.706 119.950 -0.087 0.000 2.623 550 F HA 0.514 5.042 4.527 0.000 0.000 0.383 550 F C 0.418 176.198 175.800 -0.032 0.000 1.077 550 F CA 1.068 59.048 58.000 -0.032 0.000 1.268 550 F CB 1.012 40.015 39.000 0.004 0.000 1.053 550 F HN 0.197 nan 8.300 nan 0.000 0.571 551 S N 6.266 121.531 115.700 -0.725 0.000 2.572 551 S HA 0.668 5.138 4.470 0.000 0.000 0.274 551 S C -1.350 172.942 174.600 -0.514 0.000 1.150 551 S CA -0.892 57.026 58.200 -0.471 0.000 0.944 551 S CB 0.766 63.819 63.200 -0.246 0.000 1.071 551 S HN 0.673 nan 8.310 nan 0.000 0.479 552 R N 2.586 122.935 120.500 -0.251 0.000 2.686 552 R HA 0.375 4.716 4.340 0.000 0.000 0.283 552 R C -0.738 175.560 176.300 -0.004 0.000 0.978 552 R CA -0.775 55.251 56.100 -0.123 0.000 0.897 552 R CB 1.542 31.809 30.300 -0.055 0.000 1.192 552 R HN 0.666 nan 8.270 nan 0.000 0.457 553 K N 3.716 124.110 120.400 -0.011 0.000 2.765 553 K HA 0.239 4.559 4.320 0.000 0.000 0.246 553 K C 0.114 176.730 176.600 0.026 0.000 1.254 553 K CA 0.108 56.405 56.287 0.016 0.000 1.219 553 K CB 0.023 32.522 32.500 -0.001 0.000 1.747 553 K HN 0.535 nan 8.250 nan 0.000 0.372 554 M N -0.256 119.369 119.600 0.042 0.000 3.262 554 M HA 0.274 4.754 4.480 0.000 0.000 0.450 554 M C -0.813 175.503 176.300 0.026 0.000 1.524 554 M CA -0.661 54.659 55.300 0.032 0.000 0.770 554 M CB 0.471 33.088 32.600 0.028 0.000 1.459 554 M HN -0.116 nan 8.290 nan 0.000 0.517 555 K N 2.769 123.192 120.400 0.039 0.000 2.240 555 K HA 0.574 4.894 4.320 0.000 0.000 0.271 555 K C -2.779 173.837 176.600 0.026 0.000 1.018 555 K CA -1.496 54.800 56.287 0.016 0.000 0.874 555 K CB 1.616 34.137 32.500 0.035 0.000 1.098 555 K HN -0.038 nan 8.250 nan 0.000 0.458 556 P HA 0.035 nan 4.420 nan 0.000 0.271 556 P C -1.521 175.797 177.300 0.030 0.000 1.226 556 P CA -0.100 63.012 63.100 0.020 0.000 0.765 556 P CB 0.449 32.152 31.700 0.005 0.000 0.835 557 K N 3.813 124.237 120.400 0.040 0.000 2.270 557 K HA 0.698 5.019 4.320 0.000 0.000 0.255 557 K C -2.941 173.690 176.600 0.051 0.000 0.936 557 K CA -2.588 53.727 56.287 0.046 0.000 0.809 557 K CB 1.168 33.697 32.500 0.048 0.000 1.131 557 K HN 0.109 nan 8.250 nan 0.000 0.427 558 P HA 0.117 nan 4.420 nan 0.000 0.280 558 P C -1.049 176.279 177.300 0.046 0.000 1.244 558 P CA -0.630 62.508 63.100 0.063 0.000 0.784 558 P CB 1.104 32.844 31.700 0.066 0.000 0.913 559 V N 3.925 123.857 119.914 0.031 0.000 2.482 559 V HA 0.188 4.309 4.120 0.000 0.000 0.295 559 V C -0.035 176.044 176.094 -0.026 0.000 1.026 559 V CA -0.755 61.552 62.300 0.012 0.000 0.856 559 V CB 1.624 33.454 31.823 0.012 0.000 1.001 559 V HN 0.411 nan 8.190 nan 0.000 0.424 560 Q N 3.770 123.555 119.800 -0.026 0.000 2.286 560 Q HA 0.404 4.744 4.340 0.000 0.000 0.267 560 Q C -0.108 175.834 176.000 -0.097 0.000 1.028 560 Q CA 0.147 55.903 55.803 -0.080 0.000 0.901 560 Q CB 1.684 30.385 28.738 -0.061 0.000 1.183 560 Q HN 0.811 nan 8.270 nan 0.000 0.392 561 V N -0.028 119.803 119.914 -0.138 0.000 3.141 561 V HA 0.666 4.786 4.120 0.000 0.000 0.312 561 V C -2.695 173.315 176.094 -0.140 0.000 1.157 561 V CA -3.161 59.072 62.300 -0.111 0.000 1.041 561 V CB 1.747 33.524 31.823 -0.076 0.000 1.071 561 V HN 0.435 nan 8.190 nan 0.000 0.441 562 P HA 0.331 nan 4.420 nan 0.000 0.258 562 P C 0.893 178.133 177.300 -0.101 0.000 1.187 562 P CA 1.973 65.018 63.100 -0.091 0.000 0.767 562 P CB 0.371 32.040 31.700 -0.052 0.000 0.770 563 G N 2.273 110.992 108.800 -0.137 0.000 2.376 563 G HA2 0.013 3.973 3.960 0.000 0.000 0.208 563 G HA3 0.013 3.973 3.960 0.000 0.000 0.208 563 G C 0.344 174.999 174.900 -0.408 0.000 1.032 563 G CA 0.062 45.083 45.100 -0.131 0.000 0.641 563 G HN 0.924 nan 8.290 nan 0.000 0.503 564 G N -1.535 106.876 108.800 -0.648 0.000 2.435 564 G HA2 0.606 4.566 3.960 0.000 0.000 0.228 564 G HA3 0.606 4.566 3.960 0.000 0.000 0.228 564 G C -1.273 173.121 174.900 -0.844 0.000 1.198 564 G CA 0.655 44.938 45.100 -1.361 0.000 0.948 564 G HN 1.321 nan 8.290 nan 0.000 0.487 565 V N -0.298 119.055 119.914 -0.936 0.000 2.667 565 V HA 0.813 4.934 4.120 0.000 0.000 0.308 565 V C -0.300 175.712 176.094 -0.137 0.000 1.048 565 V CA -0.827 61.234 62.300 -0.398 0.000 0.928 565 V CB 1.543 33.161 31.823 -0.342 0.000 1.004 565 V HN 0.657 nan 8.190 nan 0.000 0.444 566 V N 4.044 123.955 119.914 -0.005 0.000 2.638 566 V HA 0.441 4.561 4.120 0.000 0.000 0.306 566 V C -0.293 175.867 176.094 0.111 0.000 1.052 566 V CA -0.539 61.823 62.300 0.103 0.000 0.885 566 V CB 1.975 33.839 31.823 0.068 0.000 0.999 566 V HN 0.705 nan 8.190 nan 0.000 0.424 567 L N 4.914 126.226 121.223 0.148 0.000 2.380 567 L HA 0.556 4.897 4.340 0.000 0.000 0.273 567 L C -0.449 176.459 176.870 0.063 0.000 1.138 567 L CA -0.066 54.831 54.840 0.096 0.000 0.832 567 L CB 1.212 43.316 42.059 0.074 0.000 1.124 567 L HN 0.357 nan 8.230 nan 0.000 0.454 568 V N 1.527 121.471 119.914 0.050 0.000 2.925 568 V HA 0.268 4.388 4.120 0.000 0.000 0.311 568 V C -0.638 175.478 176.094 0.035 0.000 1.104 568 V CA -1.022 61.302 62.300 0.040 0.000 0.954 568 V CB 2.367 34.211 31.823 0.035 0.000 1.022 568 V HN 0.607 nan 8.190 nan 0.000 0.427 569 D N 2.619 123.038 120.400 0.031 0.000 2.389 569 D HA 0.356 4.996 4.640 0.000 0.000 0.247 569 D C -0.645 175.675 176.300 0.033 0.000 1.128 569 D CA 0.476 54.495 54.000 0.031 0.000 0.884 569 D CB 1.642 42.457 40.800 0.025 0.000 1.194 569 D HN 0.674 nan 8.370 nan 0.000 0.441 570 D N -0.261 120.165 120.400 0.043 0.000 2.601 570 D HA 0.223 4.863 4.640 0.000 0.000 0.230 570 D C -1.055 175.287 176.300 0.069 0.000 1.106 570 D CA -0.550 53.482 54.000 0.052 0.000 0.873 570 D CB 1.392 42.229 40.800 0.062 0.000 1.515 570 D HN -0.024 nan 8.370 nan 0.000 0.468 571 T N 2.479 117.066 114.554 0.056 0.000 2.779 571 T HA 0.265 4.616 4.350 0.000 0.000 0.296 571 T C -0.322 174.442 174.700 0.107 0.000 0.938 571 T CA -0.081 62.050 62.100 0.052 0.000 1.119 571 T CB -0.161 68.708 68.868 0.002 0.000 0.891 571 T HN 0.244 nan 8.240 nan 0.000 0.526 572 F N 3.272 123.207 119.950 -0.024 0.000 2.436 572 F HA 0.560 5.087 4.527 0.000 0.000 0.340 572 F C -0.164 175.626 175.800 -0.018 0.000 1.113 572 F CA -0.483 57.516 58.000 -0.002 0.000 1.022 572 F CB 1.354 40.370 39.000 0.027 0.000 1.128 572 F HN 0.470 nan 8.300 nan 0.000 0.466 573 T N 6.956 120.999 114.554 -0.852 0.000 2.886 573 T HA 0.468 4.818 4.350 0.000 0.000 0.292 573 T C -0.297 173.937 174.700 -0.776 0.000 1.012 573 T CA -0.577 61.151 62.100 -0.620 0.000 0.982 573 T CB 1.480 70.163 68.868 -0.307 0.000 1.018 573 T HN 0.454 nan 8.240 nan 0.000 0.451 574 I N 3.682 124.007 120.570 -0.407 0.000 2.505 574 I HA 0.164 4.334 4.170 0.000 0.000 0.287 574 I C 0.785 176.796 176.117 -0.177 0.000 1.104 574 I CA -0.335 60.827 61.300 -0.230 0.000 1.387 574 I CB 0.291 38.251 38.000 -0.066 0.000 1.404 574 I HN 0.279 nan 8.210 nan 0.000 0.528 575 K N 0.000 120.307 120.400 -0.155 0.000 2.780 575 K HA 0.000 4.320 4.320 0.000 0.000 0.191 575 K CA 0.000 56.225 56.287 -0.103 0.000 0.838 575 K CB 0.000 32.450 32.500 -0.084 0.000 1.064 575 K HN 0.000 nan 8.250 nan 0.000 0.543