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_K 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 0.000 176.278 176.300 -0.037 0.000 0.893 6 R CA 0.000 56.082 56.100 -0.031 0.000 0.921 6 R CB 0.000 30.289 30.300 -0.019 0.000 0.687 7 K N 2.412 122.803 120.400 -0.015 0.000 2.138 7 K HA 0.482 4.802 4.320 0.000 0.000 0.251 7 K C 0.301 176.886 176.600 -0.025 0.000 1.015 7 K CA -0.050 56.213 56.287 -0.039 0.000 0.917 7 K CB 0.769 33.301 32.500 0.053 0.000 1.021 7 K HN 0.321 nan 8.250 nan 0.000 0.485 8 M N 1.866 121.356 119.600 -0.183 0.000 2.393 8 M HA 0.351 4.831 4.480 0.000 0.000 0.299 8 M C -1.507 174.691 176.300 -0.169 0.000 1.103 8 M CA -0.737 54.550 55.300 -0.022 0.000 0.910 8 M CB 1.619 34.177 32.600 -0.071 0.000 1.659 8 M HN 0.408 nan 8.290 nan 0.000 0.445 9 Y N -0.127 120.339 120.300 0.277 0.000 2.462 9 Y HA 0.498 5.049 4.550 0.000 0.000 0.346 9 Y C 0.041 176.105 175.900 0.272 0.000 0.976 9 Y CA -0.758 57.514 58.100 0.286 0.000 1.044 9 Y CB 2.375 41.052 38.460 0.362 0.000 1.230 9 Y HN 0.608 nan 8.280 nan 0.000 0.455 10 S N 2.331 118.218 115.700 0.312 0.000 2.475 10 S HA 0.684 5.154 4.470 0.000 0.000 0.281 10 S C -0.869 173.759 174.600 0.045 0.000 1.198 10 S CA -0.287 58.003 58.200 0.150 0.000 1.063 10 S CB -0.350 62.882 63.200 0.053 0.000 0.972 10 S HN 0.702 nan 8.310 nan 0.000 0.486 11 C N 3.379 122.548 119.300 -0.219 0.000 2.889 11 C HA 1.026 5.486 4.460 0.000 0.000 0.307 11 C C 0.082 174.703 174.990 -0.615 0.000 1.251 11 C CA -0.675 58.032 59.018 -0.517 0.000 1.593 11 C CB 0.943 28.086 27.740 -0.994 0.000 2.104 11 C HN 1.029 nan 8.230 nan 0.000 0.476 12 A N 0.796 123.350 122.820 -0.444 0.000 2.574 12 A HA 0.877 5.197 4.320 0.000 0.000 0.297 12 A C -1.475 176.009 177.584 -0.166 0.000 1.062 12 A CA -0.350 51.573 52.037 -0.190 0.000 0.686 12 A CB 0.830 19.765 19.000 -0.108 0.000 1.285 12 A HN 0.737 nan 8.150 nan 0.000 0.403 13 F N 0.851 120.808 119.950 0.012 0.000 2.522 13 F HA 0.569 5.097 4.527 0.000 0.000 0.324 13 F C 0.316 175.938 175.800 -0.297 0.000 1.077 13 F CA -0.783 57.089 58.000 -0.213 0.000 0.944 13 F CB 2.008 40.818 39.000 -0.317 0.000 1.175 13 F HN 0.444 nan 8.300 nan 0.000 0.468 14 E N 1.542 121.540 120.200 -0.337 0.000 2.183 14 E HA 0.406 4.756 4.350 0.000 0.000 0.271 14 E C -0.628 175.527 176.600 -0.742 0.000 0.919 14 E CA -0.370 55.666 56.400 -0.607 0.000 0.781 14 E CB 2.161 31.106 29.700 -1.258 0.000 1.140 14 E HN 0.694 nan 8.360 nan 0.000 0.402 15 T N -1.609 112.800 114.554 -0.242 0.000 2.901 15 T HA 0.608 4.958 4.350 0.000 0.000 0.293 15 T C 0.243 175.158 174.700 0.358 0.000 1.084 15 T CA -0.893 61.168 62.100 -0.065 0.000 1.008 15 T CB 1.417 70.079 68.868 -0.343 0.000 1.170 15 T HN 0.340 nan 8.240 nan 0.000 0.509 16 T N -1.236 113.521 114.554 0.337 0.000 2.874 16 T HA 0.468 4.818 4.350 0.000 0.000 0.281 16 T C 0.753 175.577 174.700 0.207 0.000 0.994 16 T CA -0.543 61.719 62.100 0.271 0.000 1.015 16 T CB 0.783 69.767 68.868 0.193 0.000 1.028 16 T HN 0.679 nan 8.240 nan 0.000 0.523 17 T N -0.278 114.365 114.554 0.149 0.000 3.054 17 T HA 0.226 4.576 4.350 0.000 0.000 0.255 17 T C 0.310 175.067 174.700 0.095 0.000 1.035 17 T CA -0.260 61.914 62.100 0.124 0.000 0.941 17 T CB -0.021 68.910 68.868 0.105 0.000 1.026 17 T HN 0.507 nan 8.240 nan 0.000 0.533 18 K N 1.143 121.594 120.400 0.084 0.000 2.205 18 K HA 0.415 4.736 4.320 0.000 0.000 0.279 18 K C 0.860 177.491 176.600 0.053 0.000 1.027 18 K CA -0.422 55.900 56.287 0.058 0.000 0.932 18 K CB 1.618 34.144 32.500 0.044 0.000 1.032 18 K HN -0.189 nan 8.250 nan 0.000 0.466 19 V N 2.542 122.478 119.914 0.037 0.000 2.343 19 V HA -0.250 3.870 4.120 0.000 0.000 0.247 19 V C 1.336 177.439 176.094 0.016 0.000 1.051 19 V CA 1.851 64.165 62.300 0.024 0.000 1.036 19 V CB -0.525 31.308 31.823 0.017 0.000 0.654 19 V HN 0.762 nan 8.190 nan 0.000 0.451 20 E N -0.141 120.070 120.200 0.019 0.000 2.385 20 E HA 0.021 4.371 4.350 0.000 0.000 0.194 20 E C 0.571 177.185 176.600 0.022 0.000 1.013 20 E CA 0.457 56.865 56.400 0.015 0.000 0.866 20 E CB -0.068 29.639 29.700 0.013 0.000 0.832 20 E HN 0.534 nan 8.360 nan 0.000 0.500 21 D N 0.270 120.691 120.400 0.035 0.000 2.412 21 D HA 0.167 4.808 4.640 0.000 0.000 0.276 21 D C -1.723 174.624 176.300 0.077 0.000 1.196 21 D CA -0.764 53.266 54.000 0.049 0.000 0.905 21 D CB 0.395 41.220 40.800 0.042 0.000 1.081 21 D HN 0.097 nan 8.370 nan 0.000 0.502 22 C N 6.017 125.368 119.300 0.085 0.000 2.301 22 C HA 0.864 5.325 4.460 0.000 0.000 0.323 22 C C -0.667 174.450 174.990 0.211 0.000 1.265 22 C CA -0.383 58.719 59.018 0.141 0.000 1.503 22 C CB -0.702 27.081 27.740 0.071 0.000 2.195 22 C HN 0.749 nan 8.230 nan 0.000 0.477 23 R N 3.770 124.444 120.500 0.290 0.000 2.712 23 R HA 0.586 4.926 4.340 0.000 0.000 0.272 23 R C -2.009 174.340 176.300 0.080 0.000 1.032 23 R CA -0.813 55.438 56.100 0.251 0.000 0.874 23 R CB 0.707 31.106 30.300 0.166 0.000 1.256 23 R HN 0.289 nan 8.270 nan 0.000 0.468 24 V N 2.959 122.800 119.914 -0.121 0.000 2.470 24 V HA 0.072 4.192 4.120 0.000 0.000 0.276 24 V C 0.748 176.813 176.094 -0.049 0.000 1.040 24 V CA 0.015 62.101 62.300 -0.356 0.000 1.008 24 V CB 0.443 31.864 31.823 -0.670 0.000 0.990 24 V HN 0.874 nan 8.190 nan 0.000 0.477 25 W N 3.829 125.092 121.300 -0.061 0.000 3.058 25 W HA 0.691 5.351 4.660 0.000 0.000 0.306 25 W C -0.013 176.552 176.519 0.076 0.000 1.188 25 W CA 0.281 57.648 57.345 0.037 0.000 1.651 25 W CB 0.271 29.758 29.460 0.044 0.000 1.051 25 W HN 0.589 nan 8.180 nan 0.000 0.592 26 A N 1.481 124.061 122.820 -0.401 0.000 2.547 26 A HA 0.637 4.957 4.320 0.000 0.000 0.297 26 A C -1.948 175.510 177.584 -0.209 0.000 1.056 26 A CA -0.667 51.160 52.037 -0.350 0.000 0.688 26 A CB 0.890 19.500 19.000 -0.650 0.000 1.282 26 A HN 0.363 nan 8.150 nan 0.000 0.400 27 Y N -0.373 119.831 120.300 -0.160 0.000 2.576 27 Y HA 0.901 5.451 4.550 0.000 0.000 0.346 27 Y C -0.019 175.762 175.900 -0.199 0.000 1.018 27 Y CA -1.068 56.953 58.100 -0.131 0.000 1.050 27 Y CB 1.552 39.915 38.460 -0.163 0.000 1.280 27 Y HN 1.203 nan 8.280 nan 0.000 0.474 28 G N 1.500 110.268 108.800 -0.053 0.000 2.753 28 G HA2 0.509 4.469 3.960 0.000 0.000 0.295 28 G HA3 0.509 4.469 3.960 0.000 0.000 0.295 28 G C -2.418 172.477 174.900 -0.008 0.000 1.437 28 G CA -0.921 44.089 45.100 -0.150 0.000 1.094 28 G HN 0.999 nan 8.290 nan 0.000 0.540 29 Y N -0.005 120.286 120.300 -0.016 0.000 2.499 29 Y HA 0.868 5.418 4.550 0.000 0.000 0.347 29 Y C -0.602 175.373 175.900 0.125 0.000 0.987 29 Y CA -2.089 56.010 58.100 -0.002 0.000 1.044 29 Y CB 2.270 40.613 38.460 -0.196 0.000 1.245 29 Y HN 0.590 nan 8.280 nan 0.000 0.461 30 M N 4.061 123.927 119.600 0.443 0.000 2.326 30 M HA 0.348 4.828 4.480 0.000 0.000 0.292 30 M C -1.479 175.066 176.300 0.409 0.000 1.081 30 M CA -0.721 54.814 55.300 0.391 0.000 0.919 30 M CB 1.756 34.446 32.600 0.150 0.000 1.634 30 M HN 0.942 nan 8.290 nan 0.000 0.451 31 N N 4.366 123.245 118.700 0.298 0.000 2.434 31 N HA 0.074 4.814 4.740 0.000 0.000 0.268 31 N C 0.699 176.230 175.510 0.034 0.000 1.256 31 N CA 0.408 53.382 53.050 -0.126 0.000 0.914 31 N CB 0.490 38.923 38.487 -0.089 0.000 1.088 31 N HN 0.803 nan 8.380 nan 0.000 0.478 32 I N 2.998 123.542 120.570 -0.043 0.000 2.286 32 I HA -0.234 3.936 4.170 0.000 0.000 0.248 32 I C 1.571 177.724 176.117 0.061 0.000 1.115 32 I CA 1.229 62.579 61.300 0.083 0.000 1.392 32 I CB 0.015 38.023 38.000 0.014 0.000 1.065 32 I HN 0.605 nan 8.210 nan 0.000 0.418 33 E N -0.375 119.775 120.200 -0.084 0.000 2.442 33 E HA -0.089 4.261 4.350 0.000 0.000 0.195 33 E C -0.043 176.457 176.600 -0.167 0.000 1.030 33 E CA 0.273 56.598 56.400 -0.125 0.000 0.869 33 E CB 0.289 29.909 29.700 -0.132 0.000 0.857 33 E HN 0.213 nan 8.360 nan 0.000 0.505 34 D N -0.769 119.558 120.400 -0.121 0.000 2.328 34 D HA 0.086 4.726 4.640 0.000 0.000 0.243 34 D C -0.319 176.003 176.300 0.037 0.000 1.324 34 D CA -0.330 53.614 54.000 -0.094 0.000 0.966 34 D CB 0.101 40.885 40.800 -0.026 0.000 1.324 34 D HN 0.049 nan 8.370 nan 0.000 0.549 35 H N 0.590 119.673 119.070 0.022 0.000 2.567 35 H HA -0.003 4.553 4.556 0.000 0.000 0.276 35 H C 1.827 177.189 175.328 0.056 0.000 1.016 35 H CA 0.844 56.904 56.048 0.021 0.000 1.186 35 H CB 0.496 30.245 29.762 -0.021 0.000 1.351 35 H HN 0.312 nan 8.280 nan 0.000 0.605 36 S N 0.161 115.966 115.700 0.175 0.000 2.496 36 S HA -0.089 4.381 4.470 0.000 0.000 0.224 36 S C 0.918 175.685 174.600 0.277 0.000 0.996 36 S CA -0.001 58.316 58.200 0.195 0.000 0.927 36 S CB 0.268 63.541 63.200 0.121 0.000 0.774 36 S HN 0.392 nan 8.310 nan 0.000 0.524 37 E N 0.871 121.226 120.200 0.257 0.000 2.028 37 E HA 0.374 4.724 4.350 0.000 0.000 0.266 37 E C -1.365 175.446 176.600 0.351 0.000 0.962 37 E CA -0.794 55.765 56.400 0.265 0.000 0.784 37 E CB 0.454 30.301 29.700 0.246 0.000 1.114 37 E HN 0.668 nan 8.360 nan 0.000 0.414 38 Y N 1.603 121.932 120.300 0.047 0.000 2.597 38 Y HA 0.645 5.196 4.550 0.000 0.000 0.340 38 Y C -1.640 174.059 175.900 -0.335 0.000 1.097 38 Y CA -1.362 56.666 58.100 -0.120 0.000 1.037 38 Y CB 1.321 39.719 38.460 -0.103 0.000 1.305 38 Y HN 0.159 nan 8.280 nan 0.000 0.463 39 K N 2.856 122.717 120.400 -0.899 0.000 2.501 39 K HA 0.703 5.024 4.320 0.000 0.000 0.252 39 K C -2.439 173.731 176.600 -0.717 0.000 0.934 39 K CA -0.444 55.297 56.287 -0.908 0.000 0.797 39 K CB 1.868 33.798 32.500 -0.950 0.000 1.270 39 K HN 0.869 nan 8.250 nan 0.000 0.431 40 I N 3.373 123.602 120.570 -0.569 0.000 2.418 40 I HA 0.603 4.773 4.170 0.000 0.000 0.287 40 I C 0.029 175.772 176.117 -0.623 0.000 1.008 40 I CA -0.619 60.295 61.300 -0.643 0.000 1.104 40 I CB 2.175 39.762 38.000 -0.688 0.000 1.264 40 I HN 0.819 nan 8.210 nan 0.000 0.438 41 G N 3.175 111.271 108.800 -1.174 0.000 2.818 41 G HA2 0.319 4.279 3.960 0.000 0.000 0.286 41 G HA3 0.319 4.279 3.960 0.000 0.000 0.286 41 G C -0.391 174.235 174.900 -0.458 0.000 1.364 41 G CA -0.501 44.158 45.100 -0.734 0.000 0.938 41 G HN 0.606 nan 8.290 nan 0.000 0.490 42 N N -1.540 117.147 118.700 -0.022 0.000 2.235 42 N HA 0.165 4.906 4.740 0.000 0.000 0.231 42 N C -0.249 175.397 175.510 0.227 0.000 1.177 42 N CA -0.145 52.984 53.050 0.133 0.000 0.874 42 N CB 1.175 39.772 38.487 0.182 0.000 1.097 42 N HN 0.378 nan 8.380 nan 0.000 0.518 43 S N 0.356 116.254 115.700 0.331 0.000 2.647 43 S HA 0.351 4.821 4.470 0.000 0.000 0.300 43 S C 0.487 175.226 174.600 0.231 0.000 1.129 43 S CA -0.754 57.605 58.200 0.265 0.000 1.029 43 S CB 0.853 64.189 63.200 0.228 0.000 1.007 43 S HN 0.106 nan 8.310 nan 0.000 0.484 44 L N 4.603 125.879 121.223 0.089 0.000 2.083 44 L HA 0.056 4.396 4.340 0.000 0.000 0.209 44 L C 1.566 178.379 176.870 -0.096 0.000 1.083 44 L CA 2.186 56.993 54.840 -0.056 0.000 0.752 44 L CB -0.588 41.391 42.059 -0.133 0.000 0.899 44 L HN 0.733 nan 8.230 nan 0.000 0.433 45 D N -0.538 119.891 120.400 0.049 0.000 2.123 45 D HA -0.233 4.407 4.640 0.000 0.000 0.196 45 D C 2.087 178.404 176.300 0.029 0.000 0.992 45 D CA 1.443 55.509 54.000 0.110 0.000 0.833 45 D CB -0.009 40.953 40.800 0.270 0.000 0.954 45 D HN 0.533 nan 8.370 nan 0.000 0.455 46 E N -0.800 119.447 120.200 0.077 0.000 2.051 46 E HA -0.196 4.154 4.350 0.000 0.000 0.192 46 E C 1.944 178.518 176.600 -0.043 0.000 0.991 46 E CA 0.639 57.091 56.400 0.087 0.000 0.799 46 E CB -0.181 29.652 29.700 0.222 0.000 0.748 46 E HN 0.250 nan 8.360 nan 0.000 0.449 47 F N 0.881 120.571 119.950 -0.433 0.000 2.075 47 F HA -0.233 4.294 4.527 0.000 0.000 0.297 47 F C 2.192 177.833 175.800 -0.265 0.000 1.113 47 F CA 1.471 59.103 58.000 -0.614 0.000 1.218 47 F CB -0.222 38.246 39.000 -0.886 0.000 0.984 47 F HN 0.062 nan 8.300 nan 0.000 0.472 48 M N 0.656 119.966 119.600 -0.483 0.000 2.149 48 M HA -0.175 4.305 4.480 0.000 0.000 0.261 48 M C 2.494 178.457 176.300 -0.561 0.000 1.064 48 M CA 1.620 56.437 55.300 -0.807 0.000 1.102 48 M CB -2.104 29.452 32.600 -1.739 0.000 1.369 48 M HN 0.365 nan 8.290 nan 0.000 0.408 49 A N -1.104 121.536 122.820 -0.301 0.000 1.908 49 A HA -0.231 4.089 4.320 0.000 0.000 0.218 49 A C 2.073 179.578 177.584 -0.132 0.000 1.181 49 A CA 1.674 53.648 52.037 -0.106 0.000 0.627 49 A CB -1.307 17.702 19.000 0.014 0.000 0.818 49 A HN 0.693 nan 8.150 nan 0.000 0.445 50 W N 0.743 121.825 121.300 -0.362 0.000 2.358 50 W HA -0.159 4.501 4.660 0.000 0.000 0.303 50 W C 1.898 178.097 176.519 -0.533 0.000 1.208 50 W CA 2.140 59.238 57.345 -0.411 0.000 1.274 50 W CB -0.434 28.764 29.460 -0.436 0.000 1.138 50 W HN 0.096 nan 8.180 nan 0.000 0.515 51 V N 1.675 121.161 119.914 -0.714 0.000 2.282 51 V HA -0.367 3.753 4.120 0.000 0.000 0.249 51 V C 2.346 178.055 176.094 -0.641 0.000 1.057 51 V CA 2.263 64.050 62.300 -0.856 0.000 1.032 51 V CB -1.170 30.239 31.823 -0.688 0.000 0.645 51 V HN 0.274 nan 8.190 nan 0.000 0.447 52 L N -0.935 120.031 121.223 -0.428 0.000 2.362 52 L HA -0.115 4.225 4.340 0.000 0.000 0.219 52 L C 2.417 179.130 176.870 -0.262 0.000 1.134 52 L CA 1.316 56.007 54.840 -0.249 0.000 0.807 52 L CB -0.461 41.557 42.059 -0.067 0.000 0.927 52 L HN 0.322 nan 8.230 nan 0.000 0.447 53 K N -0.513 119.661 120.400 -0.377 0.000 2.244 53 K HA 0.024 4.344 4.320 0.000 0.000 0.200 53 K C 1.944 178.297 176.600 -0.411 0.000 1.052 53 K CA 0.834 56.930 56.287 -0.319 0.000 0.980 53 K CB 0.257 32.619 32.500 -0.231 0.000 0.838 53 K HN 0.196 nan 8.250 nan 0.000 0.481 54 V N 0.140 119.628 119.914 -0.709 0.000 2.759 54 V HA -0.133 3.987 4.120 0.000 0.000 0.256 54 V C 0.442 176.287 176.094 -0.415 0.000 1.080 54 V CA 0.676 62.573 62.300 -0.672 0.000 1.101 54 V CB -1.162 29.949 31.823 -1.187 0.000 0.698 54 V HN 0.360 nan 8.190 nan 0.000 0.477 55 Q N 0.033 119.596 119.800 -0.395 0.000 2.431 55 Q HA -0.191 4.149 4.340 0.000 0.000 0.344 55 Q C 0.179 176.012 176.000 -0.280 0.000 1.384 55 Q CA 0.458 56.074 55.803 -0.312 0.000 0.984 55 Q CB -1.607 26.997 28.738 -0.225 0.000 1.204 55 Q HN 1.011 nan 8.270 nan 0.000 0.392 56 A N 0.282 122.928 122.820 -0.291 0.000 2.475 56 A HA 0.711 5.031 4.320 0.000 0.000 0.281 56 A C -1.222 176.299 177.584 -0.104 0.000 1.263 56 A CA -0.855 51.100 52.037 -0.138 0.000 0.776 56 A CB 1.314 20.323 19.000 0.014 0.000 1.347 56 A HN 0.178 nan 8.150 nan 0.000 0.443 57 D N 1.318 121.748 120.400 0.050 0.000 2.303 57 D HA 0.541 5.181 4.640 0.000 0.000 0.236 57 D C -0.731 175.677 176.300 0.180 0.000 1.068 57 D CA 0.263 54.325 54.000 0.105 0.000 0.830 57 D CB 1.188 42.137 40.800 0.248 0.000 1.109 57 D HN 0.404 nan 8.370 nan 0.000 0.496 58 L N 1.896 123.157 121.223 0.064 0.000 2.331 58 L HA 0.483 4.823 4.340 0.000 0.000 0.275 58 L C -0.752 176.138 176.870 0.034 0.000 1.022 58 L CA -1.033 53.906 54.840 0.164 0.000 0.812 58 L CB 0.898 43.047 42.059 0.150 0.000 1.257 58 L HN 0.234 nan 8.230 nan 0.000 0.435 59 Y N 1.210 121.621 120.300 0.185 0.000 2.350 59 Y HA 0.526 5.076 4.550 0.000 0.000 0.338 59 Y C -0.524 175.377 175.900 0.002 0.000 0.961 59 Y CA -0.414 57.810 58.100 0.207 0.000 1.100 59 Y CB 1.768 40.364 38.460 0.226 0.000 1.179 59 Y HN 0.263 nan 8.280 nan 0.000 0.454 60 F N 0.979 121.076 119.950 0.244 0.000 2.492 60 F HA 0.337 4.864 4.527 0.000 0.000 0.327 60 F C -0.079 175.822 175.800 0.169 0.000 1.079 60 F CA -0.946 57.128 58.000 0.123 0.000 0.967 60 F CB 1.259 40.260 39.000 0.001 0.000 1.169 60 F HN 0.468 nan 8.300 nan 0.000 0.472 61 H N 2.999 122.190 119.070 0.202 0.000 2.787 61 H HA 0.269 4.825 4.556 0.000 0.000 0.275 61 H C -0.544 174.833 175.328 0.081 0.000 1.183 61 H CA -0.349 55.766 56.048 0.112 0.000 1.290 61 H CB -0.068 29.717 29.762 0.039 0.000 1.438 61 H HN 0.558 nan 8.280 nan 0.000 0.487 62 N N 3.685 122.303 118.700 -0.136 0.000 2.844 62 N HA -0.179 4.561 4.740 0.000 0.000 0.269 62 N C -0.173 175.318 175.510 -0.033 0.000 1.174 62 N CA 0.227 53.214 53.050 -0.106 0.000 0.653 62 N CB -1.122 37.296 38.487 -0.115 0.000 0.991 62 N HN 0.523 nan 8.380 nan 0.000 0.559 63 L N 2.788 123.985 121.223 -0.043 0.000 2.240 63 L HA 0.175 4.515 4.340 0.000 0.000 0.211 63 L C 2.209 178.823 176.870 -0.427 0.000 1.106 63 L CA 1.884 56.664 54.840 -0.100 0.000 0.793 63 L CB -0.382 41.729 42.059 0.087 0.000 0.927 63 L HN 0.581 nan 8.230 nan 0.000 0.446 64 K N -1.256 118.849 120.400 -0.493 0.000 2.127 64 K HA -0.285 4.035 4.320 0.000 0.000 0.208 64 K C 2.010 178.151 176.600 -0.764 0.000 1.047 64 K CA 2.180 57.881 56.287 -0.977 0.000 0.927 64 K CB -0.281 31.979 32.500 -0.400 0.000 0.716 64 K HN 0.379 nan 8.250 nan 0.000 0.450 65 F N 0.167 119.833 119.950 -0.472 0.000 2.138 65 F HA 0.097 4.624 4.527 0.000 0.000 0.283 65 F C 2.134 177.861 175.800 -0.122 0.000 1.100 65 F CA 1.191 59.049 58.000 -0.236 0.000 1.189 65 F CB -0.634 38.294 39.000 -0.121 0.000 1.060 65 F HN 0.011 nan 8.300 nan 0.000 0.492 66 A N 0.438 123.230 122.820 -0.045 0.000 1.940 66 A HA -0.091 4.229 4.320 0.000 0.000 0.219 66 A C 2.398 179.868 177.584 -0.190 0.000 1.176 66 A CA 1.788 53.749 52.037 -0.126 0.000 0.631 66 A CB -1.895 16.737 19.000 -0.613 0.000 0.814 66 A HN 0.572 nan 8.150 nan 0.000 0.446 67 G N -0.367 108.181 108.800 -0.421 0.000 2.440 67 G HA2 -0.065 3.895 3.960 0.000 0.000 0.218 67 G HA3 -0.065 3.895 3.960 0.000 0.000 0.218 67 G C 1.752 176.549 174.900 -0.173 0.000 1.154 67 G CA 1.518 46.417 45.100 -0.335 0.000 0.767 67 G HN 0.880 nan 8.290 nan 0.000 0.552 68 A N 0.201 122.790 122.820 -0.386 0.000 1.978 68 A HA 0.058 4.378 4.320 0.000 0.000 0.220 68 A C 2.151 179.590 177.584 -0.241 0.000 1.170 68 A CA 1.480 53.393 52.037 -0.207 0.000 0.636 68 A CB -0.514 18.271 19.000 -0.358 0.000 0.810 68 A HN 0.337 nan 8.150 nan 0.000 0.448 69 F N -0.403 119.432 119.950 -0.191 0.000 2.259 69 F HA 0.011 4.538 4.527 0.000 0.000 0.298 69 F C 2.059 177.834 175.800 -0.043 0.000 1.088 69 F CA 1.095 58.999 58.000 -0.160 0.000 1.358 69 F CB -0.263 38.560 39.000 -0.296 0.000 1.040 69 F HN 0.124 nan 8.300 nan 0.000 0.505 70 I N -0.289 120.386 120.570 0.176 0.000 2.233 70 I HA -0.255 3.915 4.170 0.000 0.000 0.243 70 I C 2.255 178.427 176.117 0.092 0.000 1.093 70 I CA 0.792 62.185 61.300 0.156 0.000 1.380 70 I CB -0.434 37.640 38.000 0.124 0.000 1.067 70 I HN 0.010 nan 8.210 nan 0.000 0.413 71 I N 0.819 121.412 120.570 0.038 0.000 2.208 71 I HA -0.307 3.863 4.170 0.000 0.000 0.245 71 I C 2.261 178.366 176.117 -0.020 0.000 1.097 71 I CA 1.666 62.930 61.300 -0.061 0.000 1.363 71 I CB -1.420 36.631 38.000 0.085 0.000 1.051 71 I HN 0.409 nan 8.210 nan 0.000 0.413 72 N N -0.016 118.683 118.700 -0.002 0.000 2.149 72 N HA -0.247 4.494 4.740 0.000 0.000 0.188 72 N C 1.837 177.379 175.510 0.055 0.000 1.019 72 N CA 1.661 54.699 53.050 -0.019 0.000 0.857 72 N CB -0.213 38.215 38.487 -0.098 0.000 0.997 72 N HN 0.504 nan 8.380 nan 0.000 0.426 73 W N 1.797 123.067 121.300 -0.049 0.000 2.409 73 W HA 0.065 4.725 4.660 0.000 0.000 0.299 73 W C 2.071 178.586 176.519 -0.006 0.000 1.203 73 W CA 0.505 57.842 57.345 -0.015 0.000 1.298 73 W CB -0.303 29.157 29.460 0.000 0.000 1.127 73 W HN -0.056 nan 8.180 nan 0.000 0.528 74 L N 0.448 121.817 121.223 0.243 0.000 2.017 74 L HA -0.228 4.113 4.340 0.000 0.000 0.208 74 L C 2.535 179.470 176.870 0.109 0.000 1.073 74 L CA 1.441 56.343 54.840 0.103 0.000 0.745 74 L CB -0.879 41.028 42.059 -0.253 0.000 0.894 74 L HN -0.037 nan 8.230 nan 0.000 0.432 75 E N 0.091 120.332 120.200 0.069 0.000 2.204 75 E HA -0.175 4.176 4.350 0.000 0.000 0.194 75 E C 2.208 178.807 176.600 -0.002 0.000 0.989 75 E CA 0.879 57.344 56.400 0.108 0.000 0.824 75 E CB -0.020 29.740 29.700 0.100 0.000 0.756 75 E HN 0.430 nan 8.360 nan 0.000 0.477 76 R N 0.373 120.800 120.500 -0.121 0.000 2.275 76 R HA 0.098 4.438 4.340 0.000 0.000 0.199 76 R C 0.808 176.929 176.300 -0.299 0.000 0.989 76 R CA 0.285 56.266 56.100 -0.200 0.000 1.016 76 R CB 0.278 30.436 30.300 -0.236 0.000 0.918 76 R HN 0.033 nan 8.270 nan 0.000 0.473 77 N N -0.161 118.318 118.700 -0.369 0.000 2.480 77 N HA 0.099 4.839 4.740 0.000 0.000 0.281 77 N C -0.286 175.153 175.510 -0.118 0.000 1.381 77 N CA 0.400 53.208 53.050 -0.403 0.000 0.903 77 N CB 1.844 39.688 38.487 -1.071 0.000 1.274 77 N HN 0.243 nan 8.380 nan 0.000 0.505 78 G N 0.907 109.656 108.800 -0.086 0.000 2.182 78 G HA2 -0.272 3.688 3.960 0.000 0.000 0.248 78 G HA3 -0.272 3.688 3.960 0.000 0.000 0.248 78 G C -0.410 174.346 174.900 -0.240 0.000 1.042 78 G CA -0.095 44.918 45.100 -0.145 0.000 0.775 78 G HN 0.303 nan 8.290 nan 0.000 0.501 79 F N -0.032 119.948 119.950 0.050 0.000 2.508 79 F HA 0.703 5.230 4.527 0.000 0.000 0.325 79 F C 0.617 176.558 175.800 0.235 0.000 1.090 79 F CA -0.671 57.430 58.000 0.168 0.000 0.945 79 F CB 1.935 41.086 39.000 0.253 0.000 1.156 79 F HN -0.060 nan 8.300 nan 0.000 0.463 80 K N 1.171 121.785 120.400 0.357 0.000 2.350 80 K HA 0.274 4.595 4.320 0.000 0.000 0.241 80 K C -1.655 174.919 176.600 -0.043 0.000 0.994 80 K CA -0.972 55.445 56.287 0.218 0.000 0.839 80 K CB 2.144 34.706 32.500 0.104 0.000 1.244 80 K HN 0.643 nan 8.250 nan 0.000 0.443 81 W N 1.501 122.583 121.300 -0.364 0.000 2.304 81 W HA 0.264 4.924 4.660 0.000 0.000 0.313 81 W C -0.317 176.007 176.519 -0.325 0.000 1.323 81 W CA 0.577 57.513 57.345 -0.682 0.000 1.223 81 W CB 0.914 30.087 29.460 -0.480 0.000 1.237 81 W HN 0.334 nan 8.180 nan 0.000 0.535 82 S N 4.132 119.217 115.700 -1.025 0.000 2.572 82 S HA 0.561 5.031 4.470 0.000 0.000 0.274 82 S C 0.355 174.281 174.600 -1.122 0.000 1.150 82 S CA -0.091 57.609 58.200 -0.833 0.000 0.944 82 S CB 1.362 64.345 63.200 -0.361 0.000 1.071 82 S HN 0.784 nan 8.310 nan 0.000 0.479 83 A N 3.138 125.383 122.820 -0.959 0.000 2.016 83 A HA 0.110 4.430 4.320 0.000 0.000 0.217 83 A C 1.000 178.398 177.584 -0.309 0.000 1.162 83 A CA 1.450 53.127 52.037 -0.599 0.000 0.662 83 A CB -0.494 18.350 19.000 -0.260 0.000 0.812 83 A HN 0.815 nan 8.150 nan 0.000 0.450 84 D N -0.812 119.441 120.400 -0.245 0.000 2.340 84 D HA 0.338 4.979 4.640 0.000 0.000 0.220 84 D C 1.080 177.316 176.300 -0.107 0.000 1.039 84 D CA 0.883 54.800 54.000 -0.139 0.000 0.866 84 D CB 0.002 40.741 40.800 -0.102 0.000 0.913 84 D HN 0.485 nan 8.370 nan 0.000 0.523 85 G N 1.065 109.779 108.800 -0.143 0.000 2.298 85 G HA2 -0.290 3.670 3.960 0.000 0.000 0.287 85 G HA3 -0.290 3.670 3.960 0.000 0.000 0.287 85 G C 0.086 175.008 174.900 0.036 0.000 1.075 85 G CA -0.173 44.886 45.100 -0.069 0.000 0.960 85 G HN 0.292 nan 8.290 nan 0.000 0.502 86 L N -0.144 121.075 121.223 -0.008 0.000 2.475 86 L HA 0.429 4.769 4.340 0.000 0.000 0.253 86 L C -1.447 175.469 176.870 0.077 0.000 1.198 86 L CA -2.182 52.678 54.840 0.034 0.000 0.814 86 L CB 0.316 42.362 42.059 -0.022 0.000 1.134 86 L HN 0.006 nan 8.230 nan 0.000 0.478 87 P HA 0.086 nan 4.420 nan 0.000 0.271 87 P C -0.551 176.760 177.300 0.018 0.000 1.218 87 P CA -0.074 63.070 63.100 0.073 0.000 0.780 87 P CB 0.346 32.083 31.700 0.062 0.000 0.901 88 N N -1.442 117.267 118.700 0.014 0.000 2.725 88 N HA -0.128 4.612 4.740 0.000 0.000 0.249 88 N C -0.129 175.405 175.510 0.039 0.000 1.103 88 N CA 1.581 54.527 53.050 -0.173 0.000 0.707 88 N CB -1.605 36.669 38.487 -0.357 0.000 1.043 88 N HN 0.682 nan 8.380 nan 0.000 0.553 89 T N -2.752 111.956 114.554 0.257 0.000 2.907 89 T HA 0.746 5.096 4.350 0.000 0.000 0.290 89 T C -0.368 174.521 174.700 0.314 0.000 1.066 89 T CA -0.840 61.412 62.100 0.254 0.000 1.012 89 T CB 2.426 71.281 68.868 -0.022 0.000 1.184 89 T HN 0.220 nan 8.240 nan 0.000 0.522 90 Y N -0.089 120.248 120.300 0.061 0.000 2.570 90 Y HA 0.854 5.404 4.550 0.000 0.000 0.345 90 Y C -0.711 175.021 175.900 -0.279 0.000 1.014 90 Y CA -1.276 56.790 58.100 -0.056 0.000 1.063 90 Y CB 1.403 39.856 38.460 -0.010 0.000 1.272 90 Y HN 0.802 nan 8.280 nan 0.000 0.477 91 N N 0.039 118.648 118.700 -0.151 0.000 2.328 91 N HA 0.734 5.474 4.740 0.000 0.000 0.299 91 N C -1.446 174.112 175.510 0.080 0.000 1.179 91 N CA -0.234 52.625 53.050 -0.319 0.000 0.793 91 N CB 2.282 40.605 38.487 -0.274 0.000 1.366 91 N HN 0.978 nan 8.380 nan 0.000 0.493 92 T N -0.879 113.815 114.554 0.233 0.000 2.883 92 T HA 0.593 4.943 4.350 0.000 0.000 0.296 92 T C -0.780 174.031 174.700 0.185 0.000 1.117 92 T CA -0.791 61.463 62.100 0.258 0.000 1.006 92 T CB 0.922 69.966 68.868 0.293 0.000 1.191 92 T HN 0.265 nan 8.240 nan 0.000 0.508 93 I N 2.305 122.952 120.570 0.127 0.000 2.502 93 I HA 0.402 4.572 4.170 0.000 0.000 0.276 93 I C -0.923 175.256 176.117 0.103 0.000 1.057 93 I CA -0.613 60.765 61.300 0.131 0.000 1.163 93 I CB 0.579 38.676 38.000 0.162 0.000 1.288 93 I HN 0.676 nan 8.210 nan 0.000 0.479 94 I N 4.860 125.409 120.570 -0.036 0.000 2.382 94 I HA 0.186 4.356 4.170 0.000 0.000 0.285 94 I C 0.888 176.977 176.117 -0.045 0.000 1.007 94 I CA -0.227 60.963 61.300 -0.184 0.000 1.142 94 I CB 1.767 39.431 38.000 -0.560 0.000 1.289 94 I HN 0.545 nan 8.210 nan 0.000 0.453 95 S N 5.395 121.141 115.700 0.078 0.000 2.608 95 S HA 0.304 4.774 4.470 0.000 0.000 0.261 95 S C 1.251 175.857 174.600 0.011 0.000 1.314 95 S CA -0.487 57.762 58.200 0.082 0.000 0.992 95 S CB 0.997 64.319 63.200 0.203 0.000 0.935 95 S HN 0.628 nan 8.310 nan 0.000 0.564 96 R N 0.034 120.539 120.500 0.008 0.000 2.139 96 R HA -0.096 4.244 4.340 0.000 0.000 0.243 96 R C 1.953 178.248 176.300 -0.008 0.000 1.145 96 R CA 2.041 58.137 56.100 -0.008 0.000 0.976 96 R CB -0.560 29.738 30.300 -0.003 0.000 0.866 96 R HN 0.703 nan 8.270 nan 0.000 0.449 97 M N -1.119 118.487 119.600 0.011 0.000 2.595 97 M HA 0.125 4.605 4.480 0.000 0.000 0.248 97 M C 0.981 177.279 176.300 -0.004 0.000 1.119 97 M CA 0.869 56.175 55.300 0.011 0.000 1.079 97 M CB 0.718 33.336 32.600 0.030 0.000 1.472 97 M HN 0.426 nan 8.290 nan 0.000 0.501 98 G N 0.933 109.720 108.800 -0.022 0.000 2.132 98 G HA2 -0.168 3.792 3.960 0.000 0.000 0.234 98 G HA3 -0.168 3.792 3.960 0.000 0.000 0.234 98 G C -0.204 174.742 174.900 0.076 0.000 0.989 98 G CA -0.363 44.715 45.100 -0.037 0.000 0.676 98 G HN 0.470 nan 8.290 nan 0.000 0.522 99 Q N -0.728 119.103 119.800 0.052 0.000 2.286 99 Q HA 0.411 4.751 4.340 0.000 0.000 0.257 99 Q C -0.426 175.587 176.000 0.021 0.000 0.941 99 Q CA -0.027 55.776 55.803 0.000 0.000 0.912 99 Q CB 0.979 29.638 28.738 -0.132 0.000 1.192 99 Q HN 0.377 nan 8.270 nan 0.000 0.410 100 W N 2.155 123.295 121.300 -0.266 0.000 2.349 100 W HA 0.265 4.925 4.660 0.000 0.000 0.309 100 W C 0.237 176.613 176.519 -0.237 0.000 1.083 100 W CA -0.455 56.810 57.345 -0.133 0.000 1.224 100 W CB 0.329 29.757 29.460 -0.053 0.000 1.256 100 W HN 0.677 nan 8.180 nan 0.000 0.461 101 Y N 1.055 121.493 120.300 0.230 0.000 2.559 101 Y HA 0.363 4.913 4.550 0.000 0.000 0.279 101 Y C 0.863 176.900 175.900 0.228 0.000 1.117 101 Y CA 0.106 58.333 58.100 0.212 0.000 1.263 101 Y CB 0.570 39.122 38.460 0.153 0.000 1.230 101 Y HN 0.184 nan 8.280 nan 0.000 0.528 102 M N 0.354 120.139 119.600 0.309 0.000 2.365 102 M HA 0.418 4.898 4.480 0.000 0.000 0.288 102 M C -2.416 173.948 176.300 0.108 0.000 1.152 102 M CA -0.359 55.017 55.300 0.127 0.000 0.948 102 M CB 2.140 34.796 32.600 0.093 0.000 1.729 102 M HN -0.074 nan 8.290 nan 0.000 0.487 103 I N 2.942 123.536 120.570 0.041 0.000 2.410 103 I HA 0.334 4.504 4.170 0.000 0.000 0.286 103 I C -1.144 174.971 176.117 -0.004 0.000 1.009 103 I CA -0.576 60.776 61.300 0.087 0.000 1.111 103 I CB 1.811 39.894 38.000 0.138 0.000 1.262 103 I HN 0.502 nan 8.210 nan 0.000 0.443 104 D N 7.896 128.316 120.400 0.034 0.000 2.441 104 D HA 0.439 5.079 4.640 0.000 0.000 0.231 104 D C -0.590 175.743 176.300 0.054 0.000 1.073 104 D CA -0.272 53.738 54.000 0.015 0.000 0.850 104 D CB 0.972 41.770 40.800 -0.004 0.000 1.062 104 D HN 0.320 nan 8.370 nan 0.000 0.524 105 I N 3.463 124.050 120.570 0.028 0.000 2.297 105 I HA 0.194 4.364 4.170 0.000 0.000 0.291 105 I C 0.232 176.394 176.117 0.075 0.000 1.033 105 I CA -0.764 60.547 61.300 0.018 0.000 1.253 105 I CB 1.227 39.138 38.000 -0.148 0.000 1.396 105 I HN 0.295 nan 8.210 nan 0.000 0.476 106 C N 7.352 126.732 119.300 0.134 0.000 2.273 106 C HA 0.452 4.913 4.460 0.000 0.000 0.328 106 C C 1.268 176.362 174.990 0.174 0.000 1.275 106 C CA -0.383 58.694 59.018 0.100 0.000 1.704 106 C CB -0.049 27.705 27.740 0.024 0.000 2.326 106 C HN 0.897 nan 8.230 nan 0.000 0.517 107 L N 4.868 126.148 121.223 0.094 0.000 2.316 107 L HA 0.457 4.797 4.340 0.000 0.000 0.207 107 L C 1.504 178.399 176.870 0.043 0.000 1.070 107 L CA 1.330 56.231 54.840 0.102 0.000 0.820 107 L CB -0.245 41.850 42.059 0.059 0.000 0.992 107 L HN 0.998 nan 8.230 nan 0.000 0.466 108 G N -2.390 106.394 108.800 -0.026 0.000 2.368 108 G HA2 0.139 4.099 3.960 0.000 0.000 0.269 108 G HA3 0.139 4.099 3.960 0.000 0.000 0.269 108 G C -2.092 172.726 174.900 -0.137 0.000 1.291 108 G CA -0.720 44.400 45.100 0.033 0.000 0.903 108 G HN -0.252 nan 8.290 nan 0.000 0.483 109 Y N 0.359 120.662 120.300 0.006 0.000 2.421 109 Y HA 0.655 5.205 4.550 0.000 0.000 0.339 109 Y C 0.148 176.050 175.900 0.005 0.000 0.996 109 Y CA -0.690 57.413 58.100 0.005 0.000 1.046 109 Y CB 2.630 41.086 38.460 -0.006 0.000 1.226 109 Y HN 0.340 nan 8.280 nan 0.000 0.445 110 K N 2.727 123.195 120.400 0.114 0.000 2.389 110 K HA 0.533 4.853 4.320 0.000 0.000 0.261 110 K C 0.500 177.156 176.600 0.093 0.000 1.014 110 K CA 0.193 56.529 56.287 0.081 0.000 0.920 110 K CB 1.161 33.682 32.500 0.036 0.000 1.149 110 K HN 0.931 nan 8.250 nan 0.000 0.444 111 G N 2.864 111.717 108.800 0.089 0.000 2.543 111 G HA2 -0.381 3.579 3.960 0.000 0.000 0.286 111 G HA3 -0.381 3.579 3.960 0.000 0.000 0.286 111 G C 0.594 175.559 174.900 0.109 0.000 1.153 111 G CA 0.424 45.569 45.100 0.075 0.000 0.968 111 G HN 0.574 nan 8.290 nan 0.000 0.544 112 K N 0.388 120.853 120.400 0.108 0.000 2.354 112 K HA 0.245 4.565 4.320 0.000 0.000 0.194 112 K C 1.182 177.918 176.600 0.225 0.000 1.038 112 K CA 0.023 56.392 56.287 0.137 0.000 1.052 112 K CB 0.238 32.779 32.500 0.068 0.000 0.861 112 K HN 0.373 nan 8.250 nan 0.000 0.535 113 R N 2.467 123.061 120.500 0.157 0.000 2.370 113 R HA 0.037 4.377 4.340 0.000 0.000 0.309 113 R C -0.826 175.485 176.300 0.019 0.000 1.059 113 R CA 0.159 56.317 56.100 0.096 0.000 0.981 113 R CB 0.365 30.697 30.300 0.053 0.000 0.972 113 R HN -0.115 nan 8.270 nan 0.000 0.437 114 K N 5.267 125.612 120.400 -0.092 0.000 2.339 114 K HA 0.139 4.459 4.320 0.000 0.000 0.286 114 K C -0.555 175.941 176.600 -0.173 0.000 1.050 114 K CA -0.228 55.761 56.287 -0.497 0.000 0.956 114 K CB 0.428 32.641 32.500 -0.478 0.000 0.990 114 K HN 0.632 nan 8.250 nan 0.000 0.475 115 I N 6.486 126.890 120.570 -0.276 0.000 2.291 115 I HA 0.184 4.354 4.170 0.000 0.000 0.292 115 I C -0.216 175.901 176.117 0.000 0.000 1.064 115 I CA -0.285 60.959 61.300 -0.093 0.000 1.269 115 I CB 0.091 38.030 38.000 -0.102 0.000 1.418 115 I HN 0.796 nan 8.210 nan 0.000 0.485 116 H N 1.769 120.740 119.070 -0.165 0.000 3.014 116 H HA 0.586 5.142 4.556 0.000 0.000 0.337 116 H C -1.366 173.874 175.328 -0.147 0.000 1.320 116 H CA -0.990 54.972 56.048 -0.142 0.000 1.128 116 H CB 1.344 31.025 29.762 -0.135 0.000 1.862 116 H HN 0.196 nan 8.280 nan 0.000 0.536 117 T N 2.337 116.776 114.554 -0.192 0.000 2.812 117 T HA 0.451 4.801 4.350 0.000 0.000 0.282 117 T C -0.632 173.963 174.700 -0.175 0.000 0.990 117 T CA -0.760 61.175 62.100 -0.276 0.000 0.960 117 T CB 1.238 69.920 68.868 -0.310 0.000 0.948 117 T HN 0.497 nan 8.240 nan 0.000 0.438 118 V N 4.600 124.392 119.914 -0.205 0.000 2.472 118 V HA 0.566 4.687 4.120 0.000 0.000 0.290 118 V C -0.101 175.792 176.094 -0.335 0.000 1.037 118 V CA -0.900 61.253 62.300 -0.246 0.000 0.908 118 V CB 1.389 33.042 31.823 -0.282 0.000 0.985 118 V HN 0.795 nan 8.190 nan 0.000 0.454 119 I N 4.471 124.831 120.570 -0.350 0.000 2.389 119 I HA 0.510 4.680 4.170 0.000 0.000 0.288 119 I C -0.942 174.992 176.117 -0.305 0.000 0.999 119 I CA -0.395 60.792 61.300 -0.187 0.000 1.129 119 I CB 1.390 39.428 38.000 0.064 0.000 1.288 119 I HN 0.540 nan 8.210 nan 0.000 0.444 120 Y N 2.831 123.090 120.300 -0.067 0.000 2.621 120 Y HA 0.383 4.933 4.550 0.000 0.000 0.334 120 Y C -0.056 175.925 175.900 0.135 0.000 1.074 120 Y CA -0.823 57.258 58.100 -0.032 0.000 1.149 120 Y CB 1.294 39.582 38.460 -0.286 0.000 1.302 120 Y HN 0.394 nan 8.280 nan 0.000 0.501 121 D N -0.146 120.486 120.400 0.387 0.000 2.373 121 D HA 0.149 4.789 4.640 0.000 0.000 0.227 121 D C 0.519 177.011 176.300 0.321 0.000 1.091 121 D CA -0.232 53.941 54.000 0.288 0.000 0.840 121 D CB 1.293 42.177 40.800 0.140 0.000 1.060 121 D HN 0.541 nan 8.370 nan 0.000 0.502 122 S N 3.196 119.120 115.700 0.373 0.000 2.522 122 S HA -0.135 4.335 4.470 0.000 0.000 0.227 122 S C 1.807 176.512 174.600 0.174 0.000 0.986 122 S CA -0.060 58.357 58.200 0.361 0.000 0.929 122 S CB -0.114 63.337 63.200 0.419 0.000 0.769 122 S HN 0.463 nan 8.310 nan 0.000 0.529 123 L N 1.491 122.652 121.223 -0.103 0.000 2.265 123 L HA 0.071 4.412 4.340 0.000 0.000 0.215 123 L C 2.049 178.847 176.870 -0.120 0.000 1.117 123 L CA 1.492 56.147 54.840 -0.309 0.000 0.782 123 L CB -0.432 41.334 42.059 -0.488 0.000 0.914 123 L HN 0.135 nan 8.230 nan 0.000 0.441 124 K N -0.669 119.719 120.400 -0.021 0.000 2.167 124 K HA -0.023 4.297 4.320 0.000 0.000 0.203 124 K C 1.951 178.566 176.600 0.025 0.000 1.052 124 K CA 0.617 56.916 56.287 0.021 0.000 0.956 124 K CB -0.226 32.349 32.500 0.125 0.000 0.735 124 K HN 0.270 nan 8.250 nan 0.000 0.451 125 K N 0.752 121.184 120.400 0.052 0.000 2.057 125 K HA 0.038 4.358 4.320 0.000 0.000 0.206 125 K C 0.861 177.461 176.600 0.000 0.000 1.050 125 K CA 0.762 57.057 56.287 0.013 0.000 0.935 125 K CB 0.050 32.546 32.500 -0.006 0.000 0.715 125 K HN 0.133 nan 8.250 nan 0.000 0.439 126 L N 2.443 123.678 121.223 0.021 0.000 2.454 126 L HA 0.231 4.571 4.340 0.000 0.000 0.258 126 L C -2.392 174.382 176.870 -0.159 0.000 1.025 126 L CA -1.507 53.347 54.840 0.023 0.000 0.901 126 L CB 2.130 44.273 42.059 0.139 0.000 1.210 126 L HN -0.155 nan 8.230 nan 0.000 0.457 127 P HA 0.213 nan 4.420 nan 0.000 0.220 127 P C -0.960 175.812 177.300 -0.880 0.000 1.806 127 P CA 0.188 62.917 63.100 -0.618 0.000 0.976 127 P CB -0.526 30.869 31.700 -0.510 0.000 1.952 128 F N 0.136 120.135 119.950 0.081 0.000 2.626 128 F HA 0.521 5.048 4.527 0.000 0.000 0.311 128 F C -2.372 173.509 175.800 0.134 0.000 1.088 128 F CA -3.049 54.992 58.000 0.068 0.000 0.949 128 F CB 1.036 40.055 39.000 0.032 0.000 1.322 128 F HN -0.215 nan 8.300 nan 0.000 0.461 129 P HA 0.134 nan 4.420 nan 0.000 0.272 129 P C 0.811 178.169 177.300 0.097 0.000 1.223 129 P CA -0.236 62.970 63.100 0.177 0.000 0.784 129 P CB 0.902 32.655 31.700 0.087 0.000 0.923 130 V N 2.200 122.124 119.914 0.018 0.000 2.250 130 V HA -0.313 3.807 4.120 0.000 0.000 0.250 130 V C 2.307 178.341 176.094 -0.100 0.000 1.060 130 V CA 2.068 64.290 62.300 -0.130 0.000 1.030 130 V CB -0.980 30.766 31.823 -0.129 0.000 0.643 130 V HN 0.652 nan 8.190 nan 0.000 0.445 131 K N -0.147 120.224 120.400 -0.049 0.000 2.032 131 K HA -0.280 4.040 4.320 0.000 0.000 0.209 131 K C 2.222 178.793 176.600 -0.048 0.000 1.048 131 K CA 2.041 58.303 56.287 -0.043 0.000 0.927 131 K CB -0.228 32.258 32.500 -0.022 0.000 0.712 131 K HN 0.355 nan 8.250 nan 0.000 0.441 132 K N 1.314 121.695 120.400 -0.032 0.000 2.032 132 K HA -0.139 4.181 4.320 0.000 0.000 0.209 132 K C 1.718 178.247 176.600 -0.119 0.000 1.048 132 K CA 1.489 57.747 56.287 -0.048 0.000 0.927 132 K CB -0.269 32.238 32.500 0.011 0.000 0.712 132 K HN 0.115 nan 8.250 nan 0.000 0.441 133 I N 0.660 121.134 120.570 -0.161 0.000 2.099 133 I HA -0.314 3.856 4.170 0.000 0.000 0.239 133 I C 2.420 178.399 176.117 -0.230 0.000 1.066 133 I CA 1.456 62.542 61.300 -0.358 0.000 1.324 133 I CB -0.608 37.090 38.000 -0.503 0.000 1.037 133 I HN 0.344 nan 8.210 nan 0.000 0.401 134 A N 0.610 123.333 122.820 -0.163 0.000 1.917 134 A HA -0.303 4.017 4.320 0.000 0.000 0.219 134 A C 2.402 179.982 177.584 -0.007 0.000 1.182 134 A CA 2.230 54.223 52.037 -0.073 0.000 0.633 134 A CB -0.662 18.294 19.000 -0.072 0.000 0.819 134 A HN 0.423 nan 8.150 nan 0.000 0.448 135 K N -0.867 119.522 120.400 -0.019 0.000 2.097 135 K HA -0.189 4.131 4.320 0.000 0.000 0.206 135 K C 0.913 177.524 176.600 0.019 0.000 1.049 135 K CA 1.757 58.041 56.287 -0.005 0.000 0.933 135 K CB -0.151 32.337 32.500 -0.020 0.000 0.717 135 K HN 0.427 nan 8.250 nan 0.000 0.442 136 D N -0.521 119.909 120.400 0.049 0.000 2.301 136 D HA -0.037 4.604 4.640 0.000 0.000 0.206 136 D C 1.109 177.513 176.300 0.174 0.000 0.979 136 D CA 0.606 54.654 54.000 0.081 0.000 0.874 136 D CB 0.057 40.875 40.800 0.030 0.000 0.968 136 D HN 0.165 nan 8.370 nan 0.000 0.510 137 F N 1.297 121.193 119.950 -0.091 0.000 2.773 137 F HA 0.146 4.673 4.527 0.000 0.000 0.304 137 F C 0.551 176.324 175.800 -0.044 0.000 1.129 137 F CA -0.224 57.740 58.000 -0.060 0.000 1.378 137 F CB -0.131 38.838 39.000 -0.051 0.000 1.095 137 F HN -0.310 nan 8.300 nan 0.000 0.565 138 K N 1.049 121.516 120.400 0.111 0.000 3.419 138 K HA -0.194 4.126 4.320 0.000 0.000 0.272 138 K C -0.698 175.933 176.600 0.053 0.000 0.973 138 K CA 0.411 56.727 56.287 0.049 0.000 0.749 138 K CB -2.038 30.472 32.500 0.017 0.000 1.403 138 K HN 0.334 nan 8.250 nan 0.000 0.456 139 L N 0.169 121.422 121.223 0.051 0.000 2.342 139 L HA 0.306 4.646 4.340 0.000 0.000 0.271 139 L C 0.863 177.731 176.870 -0.004 0.000 1.008 139 L CA -0.929 53.926 54.840 0.025 0.000 0.818 139 L CB 1.884 43.955 42.059 0.020 0.000 1.296 139 L HN -0.022 nan 8.230 nan 0.000 0.427 140 T N 1.965 116.510 114.554 -0.015 0.000 2.829 140 T HA 0.209 4.559 4.350 0.000 0.000 0.293 140 T C -0.392 174.288 174.700 -0.033 0.000 0.970 140 T CA 0.279 62.364 62.100 -0.025 0.000 1.168 140 T CB 0.485 69.334 68.868 -0.032 0.000 0.911 140 T HN 0.291 nan 8.240 nan 0.000 0.535 141 V N 6.350 126.251 119.914 -0.021 0.000 2.760 141 V HA 0.531 4.652 4.120 0.000 0.000 0.309 141 V C -0.710 175.389 176.094 0.009 0.000 1.077 141 V CA -1.024 61.269 62.300 -0.011 0.000 0.910 141 V CB 1.725 33.540 31.823 -0.012 0.000 1.008 141 V HN 0.768 nan 8.190 nan 0.000 0.424 142 L N 5.702 126.948 121.223 0.038 0.000 2.371 142 L HA 0.465 4.805 4.340 0.000 0.000 0.272 142 L C 0.362 177.313 176.870 0.135 0.000 1.124 142 L CA -0.341 54.538 54.840 0.066 0.000 0.816 142 L CB 0.751 42.836 42.059 0.044 0.000 1.129 142 L HN 0.572 nan 8.230 nan 0.000 0.448 143 K N 1.768 122.232 120.400 0.107 0.000 2.270 143 K HA 0.538 4.859 4.320 0.000 0.000 0.276 143 K C 0.487 177.197 176.600 0.183 0.000 1.023 143 K CA 0.442 56.790 56.287 0.103 0.000 0.955 143 K CB 0.949 33.483 32.500 0.057 0.000 0.975 143 K HN 0.820 nan 8.250 nan 0.000 0.471 144 G N 1.615 110.469 108.800 0.089 0.000 2.627 144 G HA2 -0.161 3.800 3.960 0.000 0.000 0.214 144 G HA3 -0.161 3.800 3.960 0.000 0.000 0.214 144 G C -1.330 173.440 174.900 -0.216 0.000 1.331 144 G CA -0.614 44.497 45.100 0.018 0.000 0.891 144 G HN 0.642 nan 8.290 nan 0.000 0.539 145 D N -1.190 118.949 120.400 -0.435 0.000 2.609 145 D HA 0.480 5.120 4.640 0.000 0.000 0.239 145 D C 0.021 175.852 176.300 -0.782 0.000 1.229 145 D CA -0.524 53.061 54.000 -0.691 0.000 0.808 145 D CB 2.090 42.679 40.800 -0.351 0.000 1.448 145 D HN 0.546 nan 8.370 nan 0.000 0.433 146 I N 1.491 121.561 120.570 -0.833 0.000 2.618 146 I HA -0.028 4.142 4.170 0.000 0.000 0.284 146 I C 0.704 176.325 176.117 -0.827 0.000 1.146 146 I CA 0.026 60.947 61.300 -0.632 0.000 1.425 146 I CB 0.323 38.069 38.000 -0.422 0.000 1.383 146 I HN 0.164 nan 8.210 nan 0.000 0.562 147 D N 6.556 126.676 120.400 -0.467 0.000 2.346 147 D HA -0.046 4.594 4.640 0.000 0.000 0.267 147 D C 0.501 176.562 176.300 -0.397 0.000 1.320 147 D CA 0.449 54.215 54.000 -0.390 0.000 0.951 147 D CB 0.255 40.943 40.800 -0.188 0.000 1.079 147 D HN 0.365 nan 8.370 nan 0.000 0.509 148 Y N 1.540 121.711 120.300 -0.215 0.000 2.519 148 Y HA -0.041 4.509 4.550 0.000 0.000 0.287 148 Y C 1.271 177.123 175.900 -0.080 0.000 1.128 148 Y CA 0.127 58.144 58.100 -0.139 0.000 1.282 148 Y CB 0.204 38.602 38.460 -0.103 0.000 1.027 148 Y HN 0.443 nan 8.280 nan 0.000 0.551 149 H N 1.267 120.374 119.070 0.063 0.000 2.989 149 H HA 0.255 4.811 4.556 0.000 0.000 0.284 149 H C -0.175 175.127 175.328 -0.044 0.000 1.440 149 H CA -0.059 55.997 56.048 0.013 0.000 1.209 149 H CB -0.545 29.223 29.762 0.011 0.000 1.453 149 H HN 0.229 nan 8.280 nan 0.000 0.550 150 K N 0.968 121.364 120.400 -0.007 0.000 2.482 150 K HA 0.188 4.508 4.320 0.000 0.000 0.251 150 K C -0.669 175.805 176.600 -0.210 0.000 0.936 150 K CA -0.586 55.632 56.287 -0.114 0.000 0.791 150 K CB 2.347 34.741 32.500 -0.177 0.000 1.213 150 K HN 0.187 nan 8.250 nan 0.000 0.428 151 E N 3.844 123.935 120.200 -0.182 0.000 2.223 151 E HA 0.130 4.480 4.350 0.000 0.000 0.282 151 E C -0.939 175.454 176.600 -0.346 0.000 1.046 151 E CA -0.275 56.004 56.400 -0.202 0.000 0.857 151 E CB 0.672 30.310 29.700 -0.104 0.000 1.055 151 E HN 0.386 nan 8.360 nan 0.000 0.409 152 R N 5.792 126.021 120.500 -0.450 0.000 2.415 152 R HA 0.310 4.650 4.340 0.000 0.000 0.292 152 R C -2.222 173.933 176.300 -0.240 0.000 1.295 152 R CA -1.684 54.032 56.100 -0.640 0.000 1.137 152 R CB 1.127 30.640 30.300 -1.312 0.000 1.135 152 R HN 0.432 nan 8.270 nan 0.000 0.560 153 P HA -0.000 nan 4.420 nan 0.000 0.272 153 P C 0.114 177.469 177.300 0.090 0.000 1.254 153 P CA -0.379 62.735 63.100 0.024 0.000 0.795 153 P CB 0.600 32.328 31.700 0.046 0.000 1.022 154 V N -0.339 119.631 119.914 0.095 0.000 2.585 154 V HA 0.353 4.473 4.120 0.000 0.000 0.296 154 V C 1.717 177.893 176.094 0.136 0.000 1.035 154 V CA 1.138 63.513 62.300 0.124 0.000 1.084 154 V CB -0.554 31.330 31.823 0.102 0.000 0.953 154 V HN 1.087 nan 8.190 nan 0.000 0.483 155 G N 3.347 112.247 108.800 0.166 0.000 2.175 155 G HA2 -0.313 3.648 3.960 0.000 0.000 0.244 155 G HA3 -0.313 3.648 3.960 0.000 0.000 0.244 155 G C 0.052 175.044 174.900 0.154 0.000 0.982 155 G CA 0.146 45.332 45.100 0.143 0.000 0.641 155 G HN 1.188 nan 8.290 nan 0.000 0.527 156 Y N 2.294 122.634 120.300 0.067 0.000 2.881 156 Y HA 0.314 4.864 4.550 0.000 0.000 0.335 156 Y C 0.763 176.709 175.900 0.076 0.000 1.263 156 Y CA 0.723 58.848 58.100 0.041 0.000 1.572 156 Y CB 0.414 38.868 38.460 -0.011 0.000 1.237 156 Y HN 0.234 nan 8.280 nan 0.000 0.568 157 K N 8.005 128.073 120.400 -0.552 0.000 2.276 157 K HA 0.303 4.623 4.320 0.000 0.000 0.285 157 K C -0.539 175.657 176.600 -0.675 0.000 1.062 157 K CA -0.376 55.653 56.287 -0.429 0.000 0.918 157 K CB 0.707 33.055 32.500 -0.254 0.000 1.055 157 K HN 0.641 nan 8.250 nan 0.000 0.477 158 I N 3.311 123.744 120.570 -0.227 0.000 2.668 158 I HA -0.090 4.080 4.170 0.000 0.000 0.285 158 I C 1.337 177.451 176.117 -0.004 0.000 1.168 158 I CA 0.089 61.404 61.300 0.026 0.000 1.424 158 I CB 0.269 38.415 38.000 0.244 0.000 1.377 158 I HN 0.670 nan 8.210 nan 0.000 0.560 159 T N 3.746 118.326 114.554 0.044 0.000 2.856 159 T HA 0.167 4.518 4.350 0.000 0.000 0.306 159 T C -1.705 173.040 174.700 0.075 0.000 1.062 159 T CA -1.401 60.720 62.100 0.034 0.000 1.083 159 T CB 1.024 69.929 68.868 0.061 0.000 0.984 159 T HN 0.351 nan 8.240 nan 0.000 0.542 160 P HA -0.067 nan 4.420 nan 0.000 0.216 160 P C 1.475 178.800 177.300 0.042 0.000 1.150 160 P CA 1.087 64.180 63.100 -0.013 0.000 0.837 160 P CB 0.059 31.720 31.700 -0.065 0.000 0.786 161 E N -0.042 120.176 120.200 0.029 0.000 2.077 161 E HA -0.192 4.158 4.350 0.000 0.000 0.193 161 E C 1.929 178.567 176.600 0.064 0.000 0.989 161 E CA 1.059 57.449 56.400 -0.018 0.000 0.800 161 E CB -0.362 29.350 29.700 0.019 0.000 0.746 161 E HN 0.470 nan 8.360 nan 0.000 0.452 162 E N 0.211 120.542 120.200 0.217 0.000 2.072 162 E HA -0.186 4.164 4.350 0.000 0.000 0.191 162 E C 1.871 178.627 176.600 0.260 0.000 0.985 162 E CA 0.746 57.346 56.400 0.333 0.000 0.801 162 E CB -0.207 29.729 29.700 0.392 0.000 0.750 162 E HN 0.275 nan 8.360 nan 0.000 0.452 163 Y N 1.370 121.717 120.300 0.079 0.000 2.128 163 Y HA -0.318 4.233 4.550 0.000 0.000 0.284 163 Y C 2.326 178.216 175.900 -0.018 0.000 1.154 163 Y CA 1.693 59.806 58.100 0.022 0.000 1.149 163 Y CB -0.256 38.204 38.460 0.001 0.000 0.976 163 Y HN 0.026 nan 8.280 nan 0.000 0.505 164 A N -0.499 122.416 122.820 0.158 0.000 1.883 164 A HA -0.246 4.074 4.320 0.000 0.000 0.217 164 A C 2.053 179.574 177.584 -0.105 0.000 1.186 164 A CA 1.932 53.953 52.037 -0.028 0.000 0.624 164 A CB -1.522 17.376 19.000 -0.169 0.000 0.822 164 A HN 0.701 nan 8.150 nan 0.000 0.444 165 Y N -0.296 119.998 120.300 -0.009 0.000 2.114 165 Y HA -0.200 4.351 4.550 0.000 0.000 0.284 165 Y C 2.361 178.211 175.900 -0.083 0.000 1.143 165 Y CA 1.383 59.459 58.100 -0.040 0.000 1.135 165 Y CB -0.328 38.120 38.460 -0.020 0.000 0.980 165 Y HN 0.208 nan 8.280 nan 0.000 0.499 166 I N 0.280 120.886 120.570 0.059 0.000 2.151 166 I HA -0.379 3.791 4.170 0.000 0.000 0.243 166 I C 2.491 178.518 176.117 -0.150 0.000 1.080 166 I CA 1.753 63.004 61.300 -0.082 0.000 1.339 166 I CB -0.403 37.492 38.000 -0.175 0.000 1.039 166 I HN 0.150 nan 8.210 nan 0.000 0.409 167 K N 1.162 121.433 120.400 -0.216 0.000 2.063 167 K HA -0.263 4.057 4.320 0.000 0.000 0.208 167 K C 2.003 178.480 176.600 -0.205 0.000 1.048 167 K CA 1.956 58.082 56.287 -0.269 0.000 0.928 167 K CB -0.278 32.015 32.500 -0.345 0.000 0.713 167 K HN 0.331 nan 8.250 nan 0.000 0.442 168 N N 0.074 118.693 118.700 -0.135 0.000 2.104 168 N HA -0.190 4.550 4.740 0.000 0.000 0.190 168 N C 1.049 176.497 175.510 -0.104 0.000 1.024 168 N CA 1.828 54.815 53.050 -0.105 0.000 0.853 168 N CB -0.062 38.401 38.487 -0.040 0.000 1.008 168 N HN 0.231 nan 8.380 nan 0.000 0.424 169 D N 0.809 121.161 120.400 -0.080 0.000 2.084 169 D HA -0.147 4.493 4.640 0.000 0.000 0.194 169 D C 2.018 178.241 176.300 -0.129 0.000 0.990 169 D CA 1.577 55.523 54.000 -0.091 0.000 0.826 169 D CB -0.195 40.567 40.800 -0.062 0.000 0.971 169 D HN 0.519 nan 8.370 nan 0.000 0.453 170 I N -1.221 119.267 120.570 -0.136 0.000 2.361 170 I HA -0.213 3.957 4.170 0.000 0.000 0.251 170 I C 2.210 178.227 176.117 -0.168 0.000 1.133 170 I CA 1.280 62.500 61.300 -0.134 0.000 1.413 170 I CB -0.409 37.523 38.000 -0.113 0.000 1.073 170 I HN -0.007 nan 8.210 nan 0.000 0.424 171 Q N 1.439 121.113 119.800 -0.210 0.000 2.137 171 Q HA -0.061 4.279 4.340 0.000 0.000 0.198 171 Q C 2.353 178.190 176.000 -0.272 0.000 0.960 171 Q CA 1.222 56.850 55.803 -0.291 0.000 0.847 171 Q CB 0.035 28.599 28.738 -0.291 0.000 0.915 171 Q HN 0.614 nan 8.270 nan 0.000 0.448 172 I N 0.661 121.109 120.570 -0.204 0.000 2.163 172 I HA -0.308 3.862 4.170 0.000 0.000 0.243 172 I C 1.952 177.939 176.117 -0.217 0.000 1.085 172 I CA 0.784 61.971 61.300 -0.189 0.000 1.347 172 I CB -0.178 37.718 38.000 -0.173 0.000 1.044 172 I HN 0.306 nan 8.210 nan 0.000 0.408 173 I N 0.798 121.232 120.570 -0.227 0.000 2.252 173 I HA -0.227 3.943 4.170 0.000 0.000 0.245 173 I C 2.858 178.891 176.117 -0.140 0.000 1.102 173 I CA 1.567 62.738 61.300 -0.215 0.000 1.385 173 I CB -1.665 36.218 38.000 -0.195 0.000 1.064 173 I HN 0.174 nan 8.210 nan 0.000 0.414 174 A N 0.654 123.380 122.820 -0.157 0.000 1.917 174 A HA -0.249 4.071 4.320 0.000 0.000 0.219 174 A C 2.282 179.825 177.584 -0.068 0.000 1.182 174 A CA 1.973 53.927 52.037 -0.139 0.000 0.633 174 A CB -0.695 18.106 19.000 -0.332 0.000 0.819 174 A HN 0.487 nan 8.150 nan 0.000 0.448 175 E N -0.559 119.544 120.200 -0.161 0.000 2.047 175 E HA -0.046 4.304 4.350 0.000 0.000 0.191 175 E C 2.378 179.042 176.600 0.108 0.000 0.987 175 E CA 0.933 57.351 56.400 0.030 0.000 0.799 175 E CB -0.285 29.410 29.700 -0.007 0.000 0.752 175 E HN 0.620 nan 8.360 nan 0.000 0.449 176 A N 1.099 123.943 122.820 0.040 0.000 1.877 176 A HA -0.159 4.161 4.320 0.000 0.000 0.216 176 A C 2.189 179.846 177.584 0.120 0.000 1.186 176 A CA 1.065 53.169 52.037 0.111 0.000 0.620 176 A CB -0.676 18.195 19.000 -0.214 0.000 0.822 176 A HN 0.140 nan 8.150 nan 0.000 0.443 177 L N -1.051 120.195 121.223 0.038 0.000 2.083 177 L HA -0.166 4.174 4.340 0.000 0.000 0.209 177 L C 2.585 179.559 176.870 0.173 0.000 1.083 177 L CA 1.152 56.005 54.840 0.020 0.000 0.752 177 L CB -0.509 41.538 42.059 -0.020 0.000 0.899 177 L HN 0.488 nan 8.230 nan 0.000 0.433 178 L N 0.362 121.726 121.223 0.235 0.000 1.994 178 L HA -0.206 4.135 4.340 0.000 0.000 0.208 178 L C 2.347 179.342 176.870 0.208 0.000 1.071 178 L CA 1.757 56.759 54.840 0.270 0.000 0.745 178 L CB -0.436 41.754 42.059 0.219 0.000 0.892 178 L HN 0.066 nan 8.230 nan 0.000 0.431 179 I N -0.618 120.051 120.570 0.166 0.000 2.236 179 I HA -0.384 3.786 4.170 0.000 0.000 0.249 179 I C 2.650 178.833 176.117 0.110 0.000 1.102 179 I CA 1.784 63.163 61.300 0.131 0.000 1.365 179 I CB -0.346 37.736 38.000 0.136 0.000 1.051 179 I HN 0.513 nan 8.210 nan 0.000 0.420 180 Q N 0.249 120.096 119.800 0.078 0.000 2.049 180 Q HA -0.163 4.177 4.340 0.000 0.000 0.198 180 Q C 2.268 178.236 176.000 -0.053 0.000 0.971 180 Q CA 1.557 57.347 55.803 -0.023 0.000 0.833 180 Q CB -0.055 28.600 28.738 -0.138 0.000 0.896 180 Q HN 0.429 nan 8.270 nan 0.000 0.434 181 F N 0.767 120.741 119.950 0.039 0.000 2.216 181 F HA -0.158 4.369 4.527 0.000 0.000 0.300 181 F C 2.163 177.990 175.800 0.045 0.000 1.085 181 F CA 1.037 59.055 58.000 0.030 0.000 1.326 181 F CB 0.122 39.124 39.000 0.005 0.000 1.027 181 F HN -0.021 nan 8.300 nan 0.000 0.497 182 K N -0.165 120.364 120.400 0.216 0.000 2.362 182 K HA -0.112 4.209 4.320 0.000 0.000 0.200 182 K C 1.505 178.180 176.600 0.125 0.000 1.046 182 K CA 0.642 57.016 56.287 0.144 0.000 0.952 182 K CB -0.055 32.510 32.500 0.109 0.000 0.753 182 K HN 0.288 nan 8.250 nan 0.000 0.466 183 Q N -0.617 119.264 119.800 0.135 0.000 2.403 183 Q HA 0.066 4.406 4.340 0.000 0.000 0.203 183 Q C 0.955 177.053 176.000 0.162 0.000 0.932 183 Q CA 0.707 56.605 55.803 0.158 0.000 0.945 183 Q CB 0.970 29.840 28.738 0.219 0.000 1.045 183 Q HN 0.466 nan 8.270 nan 0.000 0.511 184 G N 1.425 110.314 108.800 0.148 0.000 2.148 184 G HA2 -0.270 3.690 3.960 0.000 0.000 0.254 184 G HA3 -0.270 3.690 3.960 0.000 0.000 0.254 184 G C 0.044 175.019 174.900 0.125 0.000 0.981 184 G CA -0.028 45.162 45.100 0.149 0.000 0.670 184 G HN 0.339 nan 8.290 nan 0.000 0.528 185 L N 1.316 122.579 121.223 0.066 0.000 2.334 185 L HA 0.478 4.818 4.340 0.000 0.000 0.286 185 L C 0.753 177.514 176.870 -0.183 0.000 1.108 185 L CA 0.204 55.028 54.840 -0.026 0.000 0.875 185 L CB 0.663 42.690 42.059 -0.054 0.000 1.246 185 L HN 0.375 nan 8.230 nan 0.000 0.439 186 D N -0.892 119.482 120.400 -0.043 0.000 2.520 186 D HA 0.063 4.703 4.640 0.000 0.000 0.223 186 D C 0.711 177.061 176.300 0.083 0.000 1.186 186 D CA -0.481 53.561 54.000 0.071 0.000 0.821 186 D CB 0.467 41.501 40.800 0.390 0.000 1.072 186 D HN 0.070 nan 8.370 nan 0.000 0.518 187 R N 0.255 120.755 120.500 0.001 0.000 2.652 187 R HA 0.245 4.585 4.340 0.000 0.000 0.272 187 R C 1.282 177.565 176.300 -0.029 0.000 1.162 187 R CA -0.393 55.707 56.100 0.001 0.000 1.199 187 R CB 0.044 30.341 30.300 -0.004 0.000 1.166 187 R HN 0.151 nan 8.270 nan 0.000 0.597 188 M N 0.308 119.891 119.600 -0.028 0.000 2.132 188 M HA -0.106 4.374 4.480 0.000 0.000 0.263 188 M C 0.275 176.612 176.300 0.061 0.000 1.065 188 M CA 1.627 56.915 55.300 -0.020 0.000 1.122 188 M CB 0.169 32.797 32.600 0.048 0.000 1.365 188 M HN 0.721 nan 8.290 nan 0.000 0.411 189 T N -3.813 110.767 114.554 0.044 0.000 2.916 189 T HA 0.688 5.039 4.350 0.000 0.000 0.292 189 T C 0.712 175.413 174.700 0.002 0.000 1.055 189 T CA -0.488 61.644 62.100 0.054 0.000 1.009 189 T CB 1.642 70.561 68.868 0.084 0.000 1.118 189 T HN 0.163 nan 8.240 nan 0.000 0.497 190 A N 1.612 124.429 122.820 -0.006 0.000 1.917 190 A HA 0.095 4.415 4.320 0.000 0.000 0.219 190 A C 2.388 179.956 177.584 -0.027 0.000 1.182 190 A CA 2.310 54.331 52.037 -0.026 0.000 0.633 190 A CB -1.734 17.248 19.000 -0.030 0.000 0.819 190 A HN 1.238 nan 8.150 nan 0.000 0.448 191 G N -0.943 107.841 108.800 -0.026 0.000 2.440 191 G HA2 -0.165 3.796 3.960 0.000 0.000 0.218 191 G HA3 -0.165 3.796 3.960 0.000 0.000 0.218 191 G C 1.828 176.694 174.900 -0.055 0.000 1.154 191 G CA 1.386 46.458 45.100 -0.047 0.000 0.767 191 G HN 0.515 nan 8.290 nan 0.000 0.552 192 S N 0.740 116.413 115.700 -0.045 0.000 2.368 192 S HA -0.068 4.402 4.470 0.000 0.000 0.224 192 S C 2.022 176.608 174.600 -0.024 0.000 1.029 192 S CA 1.179 59.352 58.200 -0.045 0.000 0.988 192 S CB -0.274 62.905 63.200 -0.035 0.000 0.838 192 S HN 0.330 nan 8.310 nan 0.000 0.462 193 D N 1.288 121.676 120.400 -0.020 0.000 2.116 193 D HA -0.095 4.545 4.640 0.000 0.000 0.193 193 D C 2.144 178.464 176.300 0.033 0.000 0.998 193 D CA 1.096 55.093 54.000 -0.007 0.000 0.836 193 D CB -0.545 40.229 40.800 -0.044 0.000 0.951 193 D HN 0.259 nan 8.370 nan 0.000 0.449 194 S N -0.256 115.455 115.700 0.018 0.000 2.353 194 S HA -0.142 4.329 4.470 0.000 0.000 0.222 194 S C 1.845 176.487 174.600 0.070 0.000 1.035 194 S CA 0.631 58.873 58.200 0.072 0.000 1.025 194 S CB -0.349 62.871 63.200 0.032 0.000 0.902 194 S HN 0.151 nan 8.310 nan 0.000 0.440 195 L N 2.170 123.396 121.223 0.004 0.000 2.046 195 L HA -0.022 4.318 4.340 0.000 0.000 0.208 195 L C 2.264 179.170 176.870 0.060 0.000 1.077 195 L CA 1.968 56.816 54.840 0.013 0.000 0.747 195 L CB -0.688 41.321 42.059 -0.083 0.000 0.896 195 L HN 0.208 nan 8.230 nan 0.000 0.432 196 K N -0.789 119.632 120.400 0.036 0.000 2.032 196 K HA -0.159 4.161 4.320 0.000 0.000 0.209 196 K C 1.974 178.653 176.600 0.132 0.000 1.048 196 K CA 1.465 57.775 56.287 0.038 0.000 0.927 196 K CB -0.626 31.898 32.500 0.039 0.000 0.712 196 K HN 0.515 nan 8.250 nan 0.000 0.441 197 G N 0.747 109.700 108.800 0.255 0.000 2.446 197 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 197 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 197 G C 1.352 176.567 174.900 0.524 0.000 1.168 197 G CA 0.744 46.119 45.100 0.458 0.000 0.771 197 G HN 0.411 nan 8.290 nan 0.000 0.551 198 F N 1.315 121.405 119.950 0.234 0.000 2.171 198 F HA 0.058 4.585 4.527 0.000 0.000 0.300 198 F C 2.529 178.434 175.800 0.175 0.000 1.090 198 F CA 1.849 59.915 58.000 0.110 0.000 1.293 198 F CB -0.095 38.791 39.000 -0.190 0.000 1.013 198 F HN 0.101 nan 8.300 nan 0.000 0.486 199 K N 0.047 120.447 120.400 -0.001 0.000 2.097 199 K HA -0.155 4.165 4.320 0.000 0.000 0.205 199 K C 1.739 178.271 176.600 -0.112 0.000 1.050 199 K CA 1.629 57.803 56.287 -0.189 0.000 0.938 199 K CB -0.204 32.092 32.500 -0.339 0.000 0.718 199 K HN 0.168 nan 8.250 nan 0.000 0.442 200 D N 0.533 120.928 120.400 -0.008 0.000 2.117 200 D HA -0.148 4.493 4.640 0.000 0.000 0.197 200 D C 1.747 178.058 176.300 0.017 0.000 0.987 200 D CA 1.073 55.089 54.000 0.026 0.000 0.829 200 D CB 0.007 40.863 40.800 0.093 0.000 0.961 200 D HN 0.234 nan 8.370 nan 0.000 0.460 201 I N 0.229 120.822 120.570 0.038 0.000 2.233 201 I HA -0.174 3.996 4.170 0.000 0.000 0.243 201 I C 2.096 178.163 176.117 -0.082 0.000 1.093 201 I CA 0.442 61.755 61.300 0.022 0.000 1.380 201 I CB 0.088 38.172 38.000 0.140 0.000 1.067 201 I HN -0.016 nan 8.210 nan 0.000 0.413 202 I N 0.389 120.825 120.570 -0.224 0.000 2.546 202 I HA -0.097 4.073 4.170 0.000 0.000 0.255 202 I C 0.171 176.204 176.117 -0.140 0.000 1.163 202 I CA 1.167 62.308 61.300 -0.265 0.000 1.457 202 I CB -1.002 36.679 38.000 -0.532 0.000 1.092 202 I HN 0.312 nan 8.210 nan 0.000 0.434 203 T N 0.337 114.835 114.554 -0.093 0.000 0.580 203 T HA -0.119 4.231 4.350 0.000 0.000 0.770 203 T C 1.029 175.731 174.700 0.003 0.000 0.991 203 T CA 0.383 62.458 62.100 -0.043 0.000 4.056 203 T CB -0.684 68.159 68.868 -0.042 0.000 2.292 203 T HN 0.199 nan 8.240 nan 0.000 0.396 204 T N 2.039 116.592 114.554 -0.001 0.000 2.685 204 T HA -0.232 4.119 4.350 0.000 0.000 0.268 204 T C 2.096 176.848 174.700 0.087 0.000 1.034 204 T CA 2.095 64.216 62.100 0.034 0.000 1.149 204 T CB -0.189 68.677 68.868 -0.003 0.000 0.860 204 T HN 0.650 nan 8.240 nan 0.000 0.449 205 K N 1.085 121.509 120.400 0.040 0.000 2.009 205 K HA -0.067 4.253 4.320 0.000 0.000 0.210 205 K C 2.307 178.918 176.600 0.018 0.000 1.049 205 K CA 1.499 57.803 56.287 0.028 0.000 0.929 205 K CB -0.113 32.390 32.500 0.004 0.000 0.714 205 K HN 0.156 nan 8.250 nan 0.000 0.440 206 K N -0.814 119.580 120.400 -0.010 0.000 2.103 206 K HA -0.117 4.203 4.320 0.000 0.000 0.204 206 K C 2.100 178.644 176.600 -0.093 0.000 1.052 206 K CA 1.210 57.453 56.287 -0.074 0.000 0.945 206 K CB -0.220 32.207 32.500 -0.122 0.000 0.722 206 K HN 0.151 nan 8.250 nan 0.000 0.443 207 F N 2.161 122.020 119.950 -0.151 0.000 2.091 207 F HA -0.243 4.285 4.527 0.000 0.000 0.299 207 F C 1.865 177.640 175.800 -0.041 0.000 1.103 207 F CA 1.802 59.742 58.000 -0.101 0.000 1.228 207 F CB 0.073 39.084 39.000 0.019 0.000 0.984 207 F HN -0.081 nan 8.300 nan 0.000 0.477 208 K N -0.066 120.460 120.400 0.210 0.000 2.211 208 K HA -0.186 4.134 4.320 0.000 0.000 0.203 208 K C 2.120 178.723 176.600 0.005 0.000 1.050 208 K CA 1.274 57.647 56.287 0.145 0.000 0.945 208 K CB -0.155 32.448 32.500 0.171 0.000 0.732 208 K HN 0.269 nan 8.250 nan 0.000 0.451 209 K N 1.076 121.442 120.400 -0.057 0.000 2.044 209 K HA -0.096 4.224 4.320 0.000 0.000 0.204 209 K C 2.068 178.581 176.600 -0.145 0.000 1.049 209 K CA 1.237 57.481 56.287 -0.071 0.000 0.945 209 K CB 0.148 32.611 32.500 -0.062 0.000 0.724 209 K HN 0.096 nan 8.250 nan 0.000 0.440 210 V N -1.172 118.530 119.914 -0.353 0.000 2.719 210 V HA 0.034 4.154 4.120 0.000 0.000 0.252 210 V C 0.655 176.293 176.094 -0.761 0.000 1.065 210 V CA 0.860 62.834 62.300 -0.543 0.000 1.086 210 V CB -0.458 30.826 31.823 -0.900 0.000 0.700 210 V HN 0.127 nan 8.190 nan 0.000 0.467 211 F N 3.527 123.209 119.950 -0.447 0.000 2.449 211 F HA 0.576 5.103 4.527 0.000 0.000 0.344 211 F C -2.395 173.325 175.800 -0.133 0.000 1.180 211 F CA -2.403 55.267 58.000 -0.550 0.000 1.209 211 F CB 1.049 39.654 39.000 -0.657 0.000 1.440 211 F HN 0.091 nan 8.300 nan 0.000 0.526 212 P HA 0.110 nan 4.420 nan 0.000 0.277 212 P C -0.133 177.337 177.300 0.283 0.000 1.240 212 P CA -0.251 62.970 63.100 0.201 0.000 0.798 212 P CB 1.194 32.997 31.700 0.172 0.000 0.979 213 T N 0.456 115.131 114.554 0.203 0.000 2.814 213 T HA 0.419 4.769 4.350 0.000 0.000 0.297 213 T C 0.433 175.215 174.700 0.137 0.000 0.956 213 T CA -0.641 61.563 62.100 0.174 0.000 1.123 213 T CB -0.268 68.676 68.868 0.127 0.000 0.902 213 T HN 0.171 nan 8.240 nan 0.000 0.528 214 L N 3.328 124.619 121.223 0.114 0.000 2.357 214 L HA 0.432 4.772 4.340 0.000 0.000 0.273 214 L C 1.231 178.120 176.870 0.031 0.000 1.080 214 L CA -1.163 53.720 54.840 0.071 0.000 0.803 214 L CB 0.949 43.034 42.059 0.042 0.000 1.174 214 L HN 0.931 nan 8.230 nan 0.000 0.443 215 S N 1.373 117.085 115.700 0.020 0.000 2.566 215 S HA 0.065 4.535 4.470 0.000 0.000 0.280 215 S C 1.127 175.711 174.600 -0.026 0.000 1.343 215 S CA -0.505 57.696 58.200 0.001 0.000 1.036 215 S CB 0.563 63.763 63.200 0.001 0.000 0.866 215 S HN 0.597 nan 8.310 nan 0.000 0.526 216 L N 2.314 123.517 121.223 -0.033 0.000 2.127 216 L HA -0.037 4.303 4.340 0.000 0.000 0.211 216 L C 2.823 179.641 176.870 -0.087 0.000 1.089 216 L CA 1.469 56.273 54.840 -0.060 0.000 0.757 216 L CB -1.297 40.732 42.059 -0.050 0.000 0.899 216 L HN 1.013 nan 8.230 nan 0.000 0.434 217 G N -0.172 108.588 108.800 -0.067 0.000 2.422 217 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 217 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 217 G C 1.633 176.465 174.900 -0.112 0.000 1.146 217 G CA 0.477 45.531 45.100 -0.077 0.000 0.769 217 G HN 0.221 nan 8.290 nan 0.000 0.547 218 L N -0.000 121.171 121.223 -0.087 0.000 2.044 218 L HA 0.000 4.341 4.340 0.000 0.000 0.205 218 L C 2.576 179.356 176.870 -0.149 0.000 1.075 218 L CA 1.412 56.197 54.840 -0.092 0.000 0.747 218 L CB -0.371 41.668 42.059 -0.033 0.000 0.903 218 L HN 0.242 nan 8.230 nan 0.000 0.435 219 D N 0.372 120.689 120.400 -0.139 0.000 2.116 219 D HA -0.306 4.335 4.640 0.000 0.000 0.193 219 D C 2.145 178.271 176.300 -0.289 0.000 0.998 219 D CA 1.734 55.630 54.000 -0.174 0.000 0.836 219 D CB 0.095 40.814 40.800 -0.135 0.000 0.951 219 D HN 0.049 nan 8.370 nan 0.000 0.449 220 K N 0.210 120.407 120.400 -0.338 0.000 2.063 220 K HA -0.201 4.119 4.320 0.000 0.000 0.208 220 K C 2.064 178.058 176.600 -1.010 0.000 1.048 220 K CA 1.604 57.562 56.287 -0.549 0.000 0.928 220 K CB -0.046 32.206 32.500 -0.412 0.000 0.713 220 K HN 0.243 nan 8.250 nan 0.000 0.442 221 E N -0.081 119.642 120.200 -0.794 0.000 2.072 221 E HA -0.154 4.196 4.350 0.000 0.000 0.191 221 E C 2.037 178.177 176.600 -0.767 0.000 0.985 221 E CA 1.369 57.179 56.400 -0.982 0.000 0.801 221 E CB 0.011 29.365 29.700 -0.577 0.000 0.750 221 E HN 0.119 nan 8.360 nan 0.000 0.452 222 V N 2.104 121.784 119.914 -0.390 0.000 2.332 222 V HA -0.275 3.845 4.120 0.000 0.000 0.248 222 V C 2.390 178.371 176.094 -0.187 0.000 1.055 222 V CA 2.315 64.518 62.300 -0.162 0.000 1.038 222 V CB -0.654 31.127 31.823 -0.071 0.000 0.651 222 V HN 0.329 nan 8.190 nan 0.000 0.450 223 R N -1.222 119.091 120.500 -0.312 0.000 2.323 223 R HA -0.039 4.301 4.340 0.000 0.000 0.198 223 R C 1.932 178.154 176.300 -0.131 0.000 0.988 223 R CA 0.985 56.964 56.100 -0.202 0.000 1.041 223 R CB -0.664 29.486 30.300 -0.251 0.000 0.926 223 R HN 0.528 nan 8.270 nan 0.000 0.476 224 Y N 0.636 120.782 120.300 -0.258 0.000 2.352 224 Y HA -0.026 4.524 4.550 0.000 0.000 0.292 224 Y C 2.488 178.368 175.900 -0.033 0.000 1.136 224 Y CA 0.373 58.320 58.100 -0.256 0.000 1.227 224 Y CB 0.153 38.155 38.460 -0.763 0.000 0.991 224 Y HN 0.290 nan 8.280 nan 0.000 0.545 225 A N -1.102 121.805 122.820 0.144 0.000 2.218 225 A HA -0.056 4.264 4.320 0.000 0.000 0.209 225 A C 0.092 177.716 177.584 0.067 0.000 1.168 225 A CA -0.179 51.940 52.037 0.136 0.000 0.804 225 A CB -0.775 18.286 19.000 0.101 0.000 0.834 225 A HN 0.438 nan 8.150 nan 0.000 0.482 226 Y N 0.419 120.713 120.300 -0.011 0.000 2.442 226 Y HA 0.335 4.885 4.550 0.000 0.000 0.330 226 Y C 1.204 177.122 175.900 0.029 0.000 1.129 226 Y CA 0.435 58.532 58.100 -0.006 0.000 1.365 226 Y CB 0.498 38.950 38.460 -0.013 0.000 1.233 226 Y HN 0.176 nan 8.280 nan 0.000 0.529 227 R N 2.740 123.016 120.500 -0.374 0.000 2.576 227 R HA 0.286 4.626 4.340 0.000 0.000 0.237 227 R C 0.939 177.159 176.300 -0.133 0.000 0.917 227 R CA 0.360 56.381 56.100 -0.131 0.000 1.002 227 R CB 0.890 31.159 30.300 -0.052 0.000 1.428 227 R HN 1.029 nan 8.270 nan 0.000 0.603 228 G N 0.076 108.638 108.800 -0.396 0.000 2.742 228 G HA2 -0.213 3.748 3.960 0.000 0.000 0.255 228 G HA3 -0.213 3.748 3.960 0.000 0.000 0.255 228 G C -0.033 174.911 174.900 0.073 0.000 1.322 228 G CA -0.515 44.531 45.100 -0.091 0.000 0.967 228 G HN 0.507 nan 8.290 nan 0.000 0.556 229 G N -0.844 108.057 108.800 0.169 0.000 2.473 229 G HA2 0.682 4.642 3.960 0.000 0.000 0.321 229 G HA3 0.682 4.642 3.960 0.000 0.000 0.321 229 G C -1.226 173.838 174.900 0.274 0.000 1.200 229 G CA -0.140 45.088 45.100 0.213 0.000 0.963 229 G HN 1.100 nan 8.290 nan 0.000 0.483 230 F N 1.983 121.990 119.950 0.094 0.000 2.375 230 F HA 0.530 5.057 4.527 0.000 0.000 0.362 230 F C 0.108 175.950 175.800 0.070 0.000 1.129 230 F CA -0.437 57.601 58.000 0.063 0.000 1.154 230 F CB 1.081 40.029 39.000 -0.088 0.000 1.205 230 F HN 0.209 nan 8.300 nan 0.000 0.513 231 T N 6.176 120.582 114.554 -0.247 0.000 2.833 231 T HA 0.262 4.612 4.350 0.000 0.000 0.297 231 T C -1.710 172.838 174.700 -0.253 0.000 1.015 231 T CA -0.368 61.581 62.100 -0.251 0.000 0.963 231 T CB 0.324 69.189 68.868 -0.007 0.000 0.955 231 T HN 0.624 nan 8.240 nan 0.000 0.449 232 W N 4.955 125.823 121.300 -0.721 0.000 3.129 232 W HA 0.705 5.366 4.660 0.000 0.000 0.333 232 W C -2.487 173.876 176.519 -0.261 0.000 1.141 232 W CA -1.203 55.855 57.345 -0.478 0.000 1.224 232 W CB 1.165 30.124 29.460 -0.834 0.000 1.393 232 W HN 0.519 nan 8.180 nan 0.000 0.499 233 L N 6.281 127.072 121.223 -0.719 0.000 2.322 233 L HA 0.497 4.837 4.340 0.000 0.000 0.281 233 L C -0.317 175.798 176.870 -1.259 0.000 1.014 233 L CA -0.427 54.010 54.840 -0.672 0.000 0.815 233 L CB 1.351 43.317 42.059 -0.156 0.000 1.247 233 L HN 0.518 nan 8.230 nan 0.000 0.421 234 N N 3.061 121.107 118.700 -1.090 0.000 2.438 234 N HA -0.046 4.694 4.740 0.000 0.000 0.267 234 N C 0.408 175.759 175.510 -0.264 0.000 1.222 234 N CA 0.182 52.788 53.050 -0.740 0.000 0.930 234 N CB 0.777 39.145 38.487 -0.198 0.000 1.083 234 N HN 0.696 nan 8.380 nan 0.000 0.476 235 D N 3.025 123.336 120.400 -0.148 0.000 2.203 235 D HA -0.212 4.428 4.640 0.000 0.000 0.199 235 D C 1.513 177.763 176.300 -0.083 0.000 0.997 235 D CA 1.123 55.093 54.000 -0.048 0.000 0.863 235 D CB 0.188 41.013 40.800 0.042 0.000 0.928 235 D HN 0.595 nan 8.370 nan 0.000 0.458 236 R N -0.868 119.530 120.500 -0.170 0.000 2.127 236 R HA -0.122 4.218 4.340 0.000 0.000 0.238 236 R C 1.607 177.617 176.300 -0.484 0.000 1.134 236 R CA 0.985 56.859 56.100 -0.378 0.000 0.975 236 R CB -0.105 29.827 30.300 -0.614 0.000 0.865 236 R HN 0.219 nan 8.270 nan 0.000 0.447 237 F N -0.123 119.779 119.950 -0.080 0.000 2.695 237 F HA 0.211 4.738 4.527 0.000 0.000 0.303 237 F C 0.634 176.426 175.800 -0.013 0.000 1.091 237 F CA -0.400 57.568 58.000 -0.054 0.000 1.300 237 F CB 0.344 39.270 39.000 -0.123 0.000 1.071 237 F HN -0.275 nan 8.300 nan 0.000 0.578 238 K N 2.140 122.598 120.400 0.095 0.000 2.472 238 K HA -0.086 4.234 4.320 0.000 0.000 0.280 238 K C 0.521 177.182 176.600 0.102 0.000 1.028 238 K CA 0.497 56.836 56.287 0.087 0.000 1.045 238 K CB 0.110 32.633 32.500 0.038 0.000 0.902 238 K HN 0.280 nan 8.250 nan 0.000 0.478 239 E N 1.513 121.786 120.200 0.123 0.000 2.440 239 E HA -0.274 4.076 4.350 0.000 0.000 0.246 239 E C -1.016 175.658 176.600 0.123 0.000 1.165 239 E CA 1.051 57.516 56.400 0.108 0.000 0.726 239 E CB -0.729 29.009 29.700 0.063 0.000 1.271 239 E HN 0.498 nan 8.360 nan 0.000 0.397 240 K N 0.735 121.236 120.400 0.168 0.000 2.270 240 K HA 0.317 4.638 4.320 0.000 0.000 0.255 240 K C -0.161 176.572 176.600 0.222 0.000 0.936 240 K CA -0.541 55.852 56.287 0.176 0.000 0.809 240 K CB 1.773 34.377 32.500 0.174 0.000 1.131 240 K HN 0.041 nan 8.250 nan 0.000 0.427 241 E N 4.894 125.217 120.200 0.205 0.000 2.166 241 E HA 0.080 4.430 4.350 0.000 0.000 0.279 241 E C -0.263 176.468 176.600 0.218 0.000 1.095 241 E CA -0.316 56.227 56.400 0.239 0.000 0.888 241 E CB 0.283 30.110 29.700 0.212 0.000 1.041 241 E HN 0.457 nan 8.360 nan 0.000 0.414 242 I N 1.244 121.968 120.570 0.257 0.000 3.062 242 I HA 0.684 4.854 4.170 0.000 0.000 0.316 242 I C 0.773 177.028 176.117 0.231 0.000 1.041 242 I CA -0.922 60.535 61.300 0.262 0.000 1.069 242 I CB 1.356 39.543 38.000 0.311 0.000 1.300 242 I HN 0.462 nan 8.210 nan 0.000 0.518 243 G N 1.503 110.429 108.800 0.210 0.000 2.928 243 G HA2 0.253 4.213 3.960 0.000 0.000 0.163 243 G HA3 0.253 4.213 3.960 0.000 0.000 0.163 243 G C -0.377 174.639 174.900 0.192 0.000 1.573 243 G CA -0.585 44.611 45.100 0.160 0.000 1.084 243 G HN 0.779 nan 8.290 nan 0.000 0.569 244 E N -0.258 119.992 120.200 0.083 0.000 2.373 244 E HA 0.465 4.815 4.350 0.000 0.000 0.267 244 E C 0.146 176.597 176.600 -0.249 0.000 1.032 244 E CA 0.273 56.652 56.400 -0.036 0.000 0.889 244 E CB 1.121 30.816 29.700 -0.008 0.000 0.984 244 E HN 0.549 nan 8.360 nan 0.000 0.425 245 G N 1.594 109.891 108.800 -0.837 0.000 2.645 245 G HA2 0.590 4.550 3.960 0.000 0.000 0.292 245 G HA3 0.590 4.550 3.960 0.000 0.000 0.292 245 G C -1.125 173.074 174.900 -1.168 0.000 1.415 245 G CA -0.783 43.676 45.100 -1.068 0.000 0.785 245 G HN 0.456 nan 8.290 nan 0.000 0.483 246 M N -0.924 118.305 119.600 -0.618 0.000 2.618 246 M HA 0.833 5.313 4.480 0.000 0.000 0.281 246 M C -1.786 174.412 176.300 -0.169 0.000 1.267 246 M CA -0.997 54.107 55.300 -0.325 0.000 0.845 246 M CB 2.116 34.559 32.600 -0.262 0.000 1.732 246 M HN 0.358 nan 8.290 nan 0.000 0.461 247 V N 1.778 121.575 119.914 -0.194 0.000 2.555 247 V HA 0.648 4.768 4.120 0.000 0.000 0.302 247 V C -1.270 174.674 176.094 -0.251 0.000 1.038 247 V CA -0.334 61.857 62.300 -0.182 0.000 0.887 247 V CB 1.969 33.669 31.823 -0.206 0.000 0.991 247 V HN 0.761 nan 8.190 nan 0.000 0.434 248 F N 1.642 121.697 119.950 0.176 0.000 2.546 248 F HA 0.646 5.174 4.527 0.000 0.000 0.320 248 F C -0.139 175.940 175.800 0.465 0.000 1.076 248 F CA -0.551 57.637 58.000 0.313 0.000 0.928 248 F CB 2.082 41.223 39.000 0.235 0.000 1.189 248 F HN 0.413 nan 8.300 nan 0.000 0.465 249 D N 0.862 121.637 120.400 0.625 0.000 2.896 249 D HA 0.449 5.089 4.640 0.000 0.000 0.241 249 D C -1.217 175.147 176.300 0.106 0.000 1.188 249 D CA -0.220 53.987 54.000 0.345 0.000 0.879 249 D CB 2.398 43.318 40.800 0.201 0.000 1.553 249 D HN 0.128 nan 8.370 nan 0.000 0.515 250 V N 3.475 123.206 119.914 -0.305 0.000 2.572 250 V HA 0.124 4.244 4.120 0.000 0.000 0.291 250 V C 0.328 176.290 176.094 -0.219 0.000 1.039 250 V CA -0.449 61.519 62.300 -0.554 0.000 1.055 250 V CB 0.579 31.908 31.823 -0.825 0.000 0.969 250 V HN 0.502 nan 8.190 nan 0.000 0.482 251 N N 3.543 122.159 118.700 -0.140 0.000 2.402 251 N HA 0.088 4.828 4.740 0.000 0.000 0.259 251 N C 0.320 175.786 175.510 -0.073 0.000 1.167 251 N CA 0.139 53.155 53.050 -0.056 0.000 0.949 251 N CB 0.779 39.263 38.487 -0.005 0.000 1.212 251 N HN 0.799 nan 8.380 nan 0.000 0.493 252 S N 0.821 116.486 115.700 -0.058 0.000 3.625 252 S HA -0.173 4.297 4.470 0.000 0.000 0.426 252 S C 1.203 175.745 174.600 -0.096 0.000 0.884 252 S CA -0.010 58.166 58.200 -0.040 0.000 1.322 252 S CB -1.141 62.057 63.200 -0.002 0.000 0.905 252 S HN 0.615 nan 8.310 nan 0.000 0.586 253 L N 1.706 122.812 121.223 -0.195 0.000 1.997 253 L HA -0.161 4.179 4.340 0.000 0.000 0.216 253 L C 1.801 178.504 176.870 -0.278 0.000 1.074 253 L CA 2.178 56.824 54.840 -0.324 0.000 0.763 253 L CB -0.467 41.289 42.059 -0.504 0.000 0.890 253 L HN 0.705 nan 8.230 nan 0.000 0.434 254 Y N -0.576 119.655 120.300 -0.116 0.000 2.153 254 Y HA -0.102 4.448 4.550 0.000 0.000 0.289 254 Y C -0.143 175.690 175.900 -0.112 0.000 1.127 254 Y CA 1.240 59.235 58.100 -0.176 0.000 1.131 254 Y CB -1.777 36.504 38.460 -0.298 0.000 0.995 254 Y HN 0.257 nan 8.280 nan 0.000 0.505 255 P HA -0.240 nan 4.420 nan 0.000 0.216 255 P C 1.271 178.617 177.300 0.077 0.000 1.150 255 P CA 2.239 65.385 63.100 0.077 0.000 0.843 255 P CB -0.147 31.607 31.700 0.090 0.000 0.787 256 A N -0.294 122.544 122.820 0.030 0.000 1.877 256 A HA -0.250 4.070 4.320 0.000 0.000 0.216 256 A C 2.219 179.840 177.584 0.062 0.000 1.186 256 A CA 1.568 53.626 52.037 0.035 0.000 0.620 256 A CB -1.244 17.736 19.000 -0.034 0.000 0.822 256 A HN 0.118 nan 8.150 nan 0.000 0.443 257 Q N -0.645 119.171 119.800 0.026 0.000 2.084 257 Q HA -0.106 4.235 4.340 0.000 0.000 0.202 257 Q C 2.064 178.089 176.000 0.043 0.000 0.978 257 Q CA 1.629 57.447 55.803 0.025 0.000 0.844 257 Q CB -0.567 28.230 28.738 0.099 0.000 0.898 257 Q HN 0.767 nan 8.270 nan 0.000 0.426 258 M N -0.978 118.645 119.600 0.039 0.000 2.374 258 M HA -0.143 4.337 4.480 0.000 0.000 0.264 258 M C 1.740 178.179 176.300 0.233 0.000 1.067 258 M CA 1.138 56.437 55.300 -0.001 0.000 1.103 258 M CB -0.159 32.199 32.600 -0.403 0.000 1.402 258 M HN 0.146 nan 8.290 nan 0.000 0.444 259 Y N -0.605 119.749 120.300 0.089 0.000 2.314 259 Y HA -0.095 4.455 4.550 0.000 0.000 0.294 259 Y C 2.060 178.008 175.900 0.081 0.000 1.119 259 Y CA 1.465 59.643 58.100 0.130 0.000 1.179 259 Y CB 0.452 38.974 38.460 0.103 0.000 1.025 259 Y HN 0.104 nan 8.280 nan 0.000 0.541 260 S N -0.936 114.824 115.700 0.101 0.000 2.613 260 S HA 0.232 4.702 4.470 0.000 0.000 0.235 260 S C 0.287 174.807 174.600 -0.132 0.000 1.073 260 S CA -0.456 57.738 58.200 -0.010 0.000 0.899 260 S CB 0.253 63.485 63.200 0.053 0.000 0.818 260 S HN 0.033 nan 8.310 nan 0.000 0.484 261 R N 1.513 121.880 120.500 -0.222 0.000 2.641 261 R HA 0.276 4.616 4.340 0.000 0.000 0.269 261 R C -0.388 175.774 176.300 -0.230 0.000 1.074 261 R CA -0.580 55.221 56.100 -0.498 0.000 1.133 261 R CB 0.003 29.720 30.300 -0.971 0.000 1.029 261 R HN 0.193 nan 8.270 nan 0.000 0.488 262 L N 3.103 124.216 121.223 -0.184 0.000 2.433 262 L HA 0.193 4.533 4.340 0.000 0.000 0.275 262 L C -0.653 176.349 176.870 0.220 0.000 1.128 262 L CA 0.622 55.504 54.840 0.071 0.000 0.875 262 L CB -0.005 42.144 42.059 0.151 0.000 1.171 262 L HN 0.362 nan 8.230 nan 0.000 0.463 263 L N 7.238 128.550 121.223 0.148 0.000 2.341 263 L HA 0.657 4.997 4.340 0.000 0.000 0.267 263 L C -2.206 174.698 176.870 0.057 0.000 1.009 263 L CA -1.989 52.934 54.840 0.138 0.000 0.819 263 L CB 2.232 44.427 42.059 0.227 0.000 1.323 263 L HN 0.473 nan 8.230 nan 0.000 0.425 264 P HA 0.198 nan 4.420 nan 0.000 0.278 264 P C -1.795 175.664 177.300 0.264 0.000 1.238 264 P CA -0.030 63.037 63.100 -0.055 0.000 0.794 264 P CB 0.759 32.175 31.700 -0.473 0.000 0.955 265 Y N -0.922 119.440 120.300 0.104 0.000 2.597 265 Y HA 0.674 5.224 4.550 0.000 0.000 0.340 265 Y C 0.214 176.166 175.900 0.086 0.000 1.097 265 Y CA -0.521 57.567 58.100 -0.021 0.000 1.037 265 Y CB 0.940 39.269 38.460 -0.217 0.000 1.305 265 Y HN 0.925 nan 8.280 nan 0.000 0.463 266 G N 1.531 110.336 108.800 0.008 0.000 2.681 266 G HA2 -0.161 3.799 3.960 0.000 0.000 0.220 266 G HA3 -0.161 3.799 3.960 0.000 0.000 0.220 266 G C -1.058 173.994 174.900 0.253 0.000 1.353 266 G CA -0.176 44.951 45.100 0.045 0.000 0.872 266 G HN 0.995 nan 8.290 nan 0.000 0.557 267 E N 2.045 122.346 120.200 0.169 0.000 2.299 267 E HA 0.472 4.823 4.350 0.000 0.000 0.272 267 E C -1.332 175.384 176.600 0.193 0.000 1.043 267 E CA -0.878 55.637 56.400 0.193 0.000 0.895 267 E CB 0.637 30.413 29.700 0.126 0.000 1.011 267 E HN 0.438 nan 8.360 nan 0.000 0.432 268 P HA 0.160 nan 4.420 nan 0.000 0.274 268 P C -0.521 176.726 177.300 -0.089 0.000 1.246 268 P CA 0.000 63.045 63.100 -0.092 0.000 0.795 268 P CB 0.730 32.287 31.700 -0.239 0.000 1.006 269 I N 0.857 121.318 120.570 -0.182 0.000 2.418 269 I HA 0.172 4.342 4.170 0.000 0.000 0.287 269 I C -0.032 176.033 176.117 -0.087 0.000 1.008 269 I CA -1.224 59.982 61.300 -0.158 0.000 1.104 269 I CB 2.036 39.842 38.000 -0.324 0.000 1.264 269 I HN -0.016 nan 8.210 nan 0.000 0.438 270 V N 7.277 127.152 119.914 -0.066 0.000 2.521 270 V HA 0.095 4.215 4.120 0.000 0.000 0.286 270 V C -0.233 175.873 176.094 0.019 0.000 1.034 270 V CA 0.144 62.401 62.300 -0.071 0.000 1.045 270 V CB 0.041 31.837 31.823 -0.045 0.000 0.974 270 V HN 0.506 nan 8.190 nan 0.000 0.480 271 F N 2.666 122.618 119.950 0.002 0.000 2.551 271 F HA 0.783 5.310 4.527 0.000 0.000 0.316 271 F C -0.209 175.611 175.800 0.034 0.000 1.089 271 F CA -1.226 56.772 58.000 -0.003 0.000 0.915 271 F CB 1.165 40.153 39.000 -0.020 0.000 1.186 271 F HN 0.312 nan 8.300 nan 0.000 0.456 272 E N 1.764 122.083 120.200 0.200 0.000 2.313 272 E HA 0.535 4.885 4.350 0.000 0.000 0.272 272 E C 0.637 177.388 176.600 0.253 0.000 1.038 272 E CA 0.518 57.004 56.400 0.143 0.000 0.863 272 E CB 1.233 30.985 29.700 0.087 0.000 1.060 272 E HN 1.133 nan 8.360 nan 0.000 0.402 273 G N 2.404 111.323 108.800 0.198 0.000 2.593 273 G HA2 -0.301 3.659 3.960 0.000 0.000 0.237 273 G HA3 -0.301 3.659 3.960 0.000 0.000 0.237 273 G C -0.152 174.926 174.900 0.296 0.000 1.312 273 G CA 0.040 45.260 45.100 0.200 0.000 0.896 273 G HN 0.520 nan 8.290 nan 0.000 0.574 274 K N -0.355 120.100 120.400 0.091 0.000 2.295 274 K HA 0.397 4.717 4.320 0.000 0.000 0.270 274 K C 0.047 176.505 176.600 -0.236 0.000 1.011 274 K CA -0.473 55.701 56.287 -0.189 0.000 0.953 274 K CB 0.371 32.522 32.500 -0.582 0.000 0.956 274 K HN 0.621 nan 8.250 nan 0.000 0.477 275 Y N 4.218 124.224 120.300 -0.490 0.000 2.442 275 Y HA 0.205 4.755 4.550 0.000 0.000 0.330 275 Y C -0.459 175.090 175.900 -0.585 0.000 1.129 275 Y CA -0.457 57.075 58.100 -0.945 0.000 1.365 275 Y CB 0.620 38.422 38.460 -1.097 0.000 1.233 275 Y HN 0.256 nan 8.280 nan 0.000 0.529 276 V N 5.625 124.846 119.914 -1.155 0.000 2.483 276 V HA 0.244 4.364 4.120 0.000 0.000 0.295 276 V C -0.183 175.255 176.094 -1.092 0.000 1.035 276 V CA -1.375 60.437 62.300 -0.813 0.000 0.896 276 V CB 1.064 32.608 31.823 -0.464 0.000 0.986 276 V HN 1.012 nan 8.190 nan 0.000 0.447 277 W N 4.731 125.649 121.300 -0.637 0.000 2.409 277 W HA 0.121 4.781 4.660 0.000 0.000 0.338 277 W C -0.813 175.550 176.519 -0.260 0.000 1.273 277 W CA 0.715 57.881 57.345 -0.299 0.000 1.299 277 W CB 0.642 30.062 29.460 -0.066 0.000 1.192 277 W HN 0.917 nan 8.180 nan 0.000 0.565 278 D N 5.190 125.058 120.400 -0.886 0.000 2.575 278 D HA 0.029 4.669 4.640 0.000 0.000 0.250 278 D C 1.119 176.829 176.300 -0.984 0.000 1.279 278 D CA -0.253 53.324 54.000 -0.705 0.000 0.925 278 D CB 1.078 41.686 40.800 -0.321 0.000 1.261 278 D HN 0.627 nan 8.370 nan 0.000 0.567 279 E N 2.078 121.750 120.200 -0.879 0.000 2.153 279 E HA -0.185 4.165 4.350 0.000 0.000 0.194 279 E C 0.265 176.685 176.600 -0.299 0.000 0.988 279 E CA 0.969 57.025 56.400 -0.573 0.000 0.811 279 E CB 0.180 29.827 29.700 -0.088 0.000 0.746 279 E HN 0.292 nan 8.360 nan 0.000 0.466 280 D N -0.334 119.942 120.400 -0.206 0.000 2.323 280 D HA -0.037 4.603 4.640 0.000 0.000 0.209 280 D C -0.147 175.944 176.300 -0.348 0.000 0.973 280 D CA 0.726 54.614 54.000 -0.186 0.000 0.874 280 D CB 0.206 40.949 40.800 -0.096 0.000 0.930 280 D HN 0.291 nan 8.370 nan 0.000 0.521 281 Y N 0.190 120.380 120.300 -0.183 0.000 2.495 281 Y HA 0.220 4.770 4.550 0.000 0.000 0.362 281 Y C -1.701 174.166 175.900 -0.055 0.000 0.956 281 Y CA -1.670 56.378 58.100 -0.087 0.000 1.127 281 Y CB 1.463 39.898 38.460 -0.041 0.000 1.173 281 Y HN -0.075 nan 8.280 nan 0.000 0.639 282 P HA -0.033 nan 4.420 nan 0.000 0.231 282 P C -0.004 177.417 177.300 0.202 0.000 1.168 282 P CA 0.978 64.060 63.100 -0.031 0.000 0.779 282 P CB 0.997 32.713 31.700 0.026 0.000 0.844 283 L N 1.196 122.527 121.223 0.181 0.000 2.331 283 L HA 0.477 4.817 4.340 0.000 0.000 0.275 283 L C 0.609 177.712 176.870 0.388 0.000 1.022 283 L CA -0.863 54.096 54.840 0.198 0.000 0.812 283 L CB 1.193 43.169 42.059 -0.138 0.000 1.257 283 L HN 0.148 nan 8.230 nan 0.000 0.435 284 H N 1.837 121.094 119.070 0.311 0.000 3.037 284 H HA 0.549 5.105 4.556 0.000 0.000 0.355 284 H C -1.752 173.882 175.328 0.511 0.000 1.263 284 H CA -0.922 55.347 56.048 0.368 0.000 1.129 284 H CB 1.772 31.442 29.762 -0.153 0.000 1.861 284 H HN 0.447 nan 8.280 nan 0.000 0.546 285 I N 1.666 122.555 120.570 0.531 0.000 2.474 285 I HA 0.190 4.361 4.170 0.000 0.000 0.294 285 I C -0.556 175.814 176.117 0.423 0.000 1.005 285 I CA -0.600 60.926 61.300 0.377 0.000 1.113 285 I CB 2.106 40.403 38.000 0.496 0.000 1.289 285 I HN 0.486 nan 8.210 nan 0.000 0.436 286 Q N 5.413 125.407 119.800 0.324 0.000 2.309 286 Q HA 0.233 4.573 4.340 0.000 0.000 0.270 286 Q C -0.903 175.116 176.000 0.032 0.000 1.023 286 Q CA -0.525 55.460 55.803 0.304 0.000 0.758 286 Q CB 1.023 30.032 28.738 0.452 0.000 1.247 286 Q HN 0.605 nan 8.270 nan 0.000 0.455 287 H N 5.788 124.573 119.070 -0.474 0.000 2.934 287 H HA 0.314 4.870 4.556 0.000 0.000 0.273 287 H C -0.909 174.129 175.328 -0.484 0.000 1.121 287 H CA -0.160 55.256 56.048 -1.054 0.000 1.451 287 H CB 0.484 29.088 29.762 -1.929 0.000 1.469 287 H HN 0.692 nan 8.280 nan 0.000 0.476 288 I N 4.825 125.161 120.570 -0.389 0.000 3.023 288 I HA 0.471 4.641 4.170 0.000 0.000 0.312 288 I C -0.818 175.093 176.117 -0.342 0.000 1.056 288 I CA -1.105 59.988 61.300 -0.345 0.000 1.033 288 I CB 1.741 39.610 38.000 -0.217 0.000 1.233 288 I HN 0.621 nan 8.210 nan 0.000 0.462 289 R N 3.331 123.652 120.500 -0.298 0.000 2.584 289 R HA 0.657 4.997 4.340 0.000 0.000 0.276 289 R C -1.800 174.419 176.300 -0.135 0.000 1.046 289 R CA -0.358 55.636 56.100 -0.177 0.000 0.906 289 R CB 1.946 32.138 30.300 -0.179 0.000 1.215 289 R HN 0.925 nan 8.270 nan 0.000 0.449 290 C N -0.469 118.808 119.300 -0.039 0.000 3.034 290 C HA 0.421 4.881 4.460 0.000 0.000 0.336 290 C C -1.352 173.684 174.990 0.076 0.000 1.304 290 C CA -1.059 57.962 59.018 0.005 0.000 1.197 290 C CB 1.284 29.019 27.740 -0.008 0.000 1.373 290 C HN 0.875 nan 8.230 nan 0.000 0.459 291 E N 0.261 120.514 120.200 0.089 0.000 2.222 291 E HA 0.860 5.210 4.350 0.000 0.000 0.267 291 E C -1.124 175.608 176.600 0.220 0.000 0.963 291 E CA -0.330 56.092 56.400 0.037 0.000 0.837 291 E CB 2.083 31.771 29.700 -0.019 0.000 1.183 291 E HN 0.704 nan 8.360 nan 0.000 0.403 292 F N -1.196 118.841 119.950 0.144 0.000 2.654 292 F HA 0.583 5.110 4.527 0.000 0.000 0.308 292 F C -1.041 174.918 175.800 0.264 0.000 1.108 292 F CA -1.049 57.066 58.000 0.191 0.000 0.957 292 F CB 1.429 40.404 39.000 -0.043 0.000 1.309 292 F HN 0.081 nan 8.300 nan 0.000 0.446 293 E N 2.429 122.987 120.200 0.597 0.000 2.256 293 E HA 0.339 4.689 4.350 0.000 0.000 0.268 293 E C -1.456 175.431 176.600 0.478 0.000 0.877 293 E CA -0.937 55.743 56.400 0.467 0.000 0.757 293 E CB 2.947 32.852 29.700 0.342 0.000 1.183 293 E HN 0.814 nan 8.360 nan 0.000 0.418 294 L N 2.803 124.252 121.223 0.377 0.000 2.499 294 L HA 0.064 4.404 4.340 0.000 0.000 0.273 294 L C 0.274 177.125 176.870 -0.032 0.000 1.195 294 L CA 0.551 55.367 54.840 -0.040 0.000 0.882 294 L CB 0.136 42.168 42.059 -0.045 0.000 1.133 294 L HN 0.321 nan 8.230 nan 0.000 0.483 295 K N 3.608 123.905 120.400 -0.171 0.000 2.319 295 K HA 0.086 4.406 4.320 0.000 0.000 0.265 295 K C -0.008 176.612 176.600 0.033 0.000 1.000 295 K CA -0.269 55.965 56.287 -0.087 0.000 0.943 295 K CB 0.342 32.669 32.500 -0.288 0.000 0.950 295 K HN 0.588 nan 8.250 nan 0.000 0.485 296 E N 0.594 120.834 120.200 0.066 0.000 2.344 296 E HA 0.020 4.370 4.350 0.000 0.000 0.270 296 E C 0.419 177.006 176.600 -0.021 0.000 1.021 296 E CA 0.599 57.026 56.400 0.046 0.000 0.887 296 E CB 0.555 30.281 29.700 0.043 0.000 0.997 296 E HN 0.809 nan 8.360 nan 0.000 0.429 297 G N 3.597 112.318 108.800 -0.131 0.000 2.143 297 G HA2 -0.292 3.668 3.960 0.000 0.000 0.249 297 G HA3 -0.292 3.668 3.960 0.000 0.000 0.249 297 G C -0.494 173.642 174.900 -1.274 0.000 0.981 297 G CA 0.347 45.125 45.100 -0.536 0.000 0.665 297 G HN 0.510 nan 8.290 nan 0.000 0.528 298 Y N -0.673 119.181 120.300 -0.743 0.000 2.496 298 Y HA 0.703 5.254 4.550 0.000 0.000 0.331 298 Y C 1.105 176.722 175.900 -0.472 0.000 1.140 298 Y CA -1.126 56.536 58.100 -0.730 0.000 1.166 298 Y CB 1.123 39.197 38.460 -0.643 0.000 1.249 298 Y HN 0.101 nan 8.280 nan 0.000 0.479 299 I N 4.579 125.047 120.570 -0.171 0.000 2.474 299 I HA 0.215 4.386 4.170 0.000 0.000 0.287 299 I C -2.250 173.725 176.117 -0.237 0.000 1.048 299 I CA -1.981 59.153 61.300 -0.278 0.000 1.383 299 I CB 0.975 38.719 38.000 -0.426 0.000 1.412 299 I HN 0.313 nan 8.210 nan 0.000 0.531 300 P HA 0.113 nan 4.420 nan 0.000 0.271 300 P C -0.109 177.150 177.300 -0.068 0.000 1.216 300 P CA -0.013 63.037 63.100 -0.083 0.000 0.776 300 P CB 0.912 32.690 31.700 0.129 0.000 0.881 301 T N 1.521 116.174 114.554 0.165 0.000 3.058 301 T HA 0.245 4.595 4.350 0.000 0.000 0.247 301 T C 0.830 175.684 174.700 0.257 0.000 0.987 301 T CA 0.178 62.303 62.100 0.043 0.000 1.062 301 T CB -0.006 68.795 68.868 -0.112 0.000 1.048 301 T HN 0.235 nan 8.240 nan 0.000 0.468 302 I N 2.009 122.671 120.570 0.154 0.000 2.428 302 I HA 0.373 4.543 4.170 0.000 0.000 0.289 302 I C -0.006 176.140 176.117 0.048 0.000 1.019 302 I CA -0.270 60.980 61.300 -0.083 0.000 1.351 302 I CB 1.085 38.702 38.000 -0.638 0.000 1.412 302 I HN 0.048 nan 8.210 nan 0.000 0.513 303 Q N 5.716 125.497 119.800 -0.032 0.000 2.321 303 Q HA 0.562 4.902 4.340 0.000 0.000 0.270 303 Q C -1.275 174.669 176.000 -0.093 0.000 1.032 303 Q CA -0.617 55.113 55.803 -0.121 0.000 0.784 303 Q CB 2.181 30.769 28.738 -0.250 0.000 1.264 303 Q HN 0.565 nan 8.270 nan 0.000 0.448 304 I N 4.071 124.582 120.570 -0.098 0.000 2.304 304 I HA 0.176 4.346 4.170 0.000 0.000 0.291 304 I C 0.577 176.711 176.117 0.027 0.000 1.018 304 I CA -0.223 61.040 61.300 -0.061 0.000 1.260 304 I CB 1.147 39.031 38.000 -0.193 0.000 1.390 304 I HN 0.613 nan 8.210 nan 0.000 0.475 305 K N 5.425 125.850 120.400 0.042 0.000 1.997 305 K HA 0.037 4.357 4.320 0.000 0.000 0.212 305 K C 0.539 177.178 176.600 0.066 0.000 1.033 305 K CA 0.908 57.227 56.287 0.054 0.000 0.950 305 K CB 0.007 32.545 32.500 0.064 0.000 0.751 305 K HN 0.539 nan 8.250 nan 0.000 0.444 306 R N 1.108 121.644 120.500 0.060 0.000 2.369 306 R HA 0.324 4.664 4.340 0.000 0.000 0.310 306 R C -0.949 175.393 176.300 0.069 0.000 1.141 306 R CA -0.246 55.883 56.100 0.049 0.000 1.116 306 R CB 1.129 31.442 30.300 0.023 0.000 1.135 306 R HN -0.028 nan 8.270 nan 0.000 0.529 307 S N 1.984 117.742 115.700 0.097 0.000 2.536 307 S HA 0.267 4.737 4.470 0.000 0.000 0.271 307 S C 0.510 175.100 174.600 -0.017 0.000 1.134 307 S CA -1.125 57.145 58.200 0.116 0.000 0.897 307 S CB 1.379 64.797 63.200 0.363 0.000 1.094 307 S HN 0.836 nan 8.310 nan 0.000 0.473 308 R N 2.019 122.375 120.500 -0.241 0.000 2.323 308 R HA 0.224 4.564 4.340 0.000 0.000 0.198 308 R C 0.254 176.174 176.300 -0.634 0.000 0.988 308 R CA 1.068 56.877 56.100 -0.485 0.000 1.041 308 R CB -0.447 29.450 30.300 -0.672 0.000 0.926 308 R HN 0.552 nan 8.270 nan 0.000 0.476 309 F N -0.833 119.016 119.950 -0.167 0.000 2.682 309 F HA 0.372 4.899 4.527 0.000 0.000 0.308 309 F C -0.278 175.180 175.800 -0.571 0.000 1.093 309 F CA -0.853 56.906 58.000 -0.401 0.000 1.244 309 F CB 0.588 39.244 39.000 -0.573 0.000 1.052 309 F HN -0.149 nan 8.300 nan 0.000 0.573 310 Y N -0.013 120.367 120.300 0.134 0.000 2.545 310 Y HA 0.428 4.978 4.550 0.000 0.000 0.348 310 Y C 0.068 176.008 175.900 0.066 0.000 1.002 310 Y CA -1.748 56.418 58.100 0.109 0.000 1.039 310 Y CB 1.321 39.854 38.460 0.121 0.000 1.271 310 Y HN -0.303 nan 8.280 nan 0.000 0.467 311 K N 0.214 120.760 120.400 0.244 0.000 2.258 311 K HA 0.283 4.603 4.320 0.000 0.000 0.264 311 K C 0.740 177.417 176.600 0.128 0.000 1.007 311 K CA 0.298 56.672 56.287 0.147 0.000 0.941 311 K CB 0.770 33.344 32.500 0.123 0.000 0.966 311 K HN 0.998 nan 8.250 nan 0.000 0.480 312 G N 0.952 109.795 108.800 0.072 0.000 2.673 312 G HA2 -0.109 3.851 3.960 0.000 0.000 0.208 312 G HA3 -0.109 3.851 3.960 0.000 0.000 0.208 312 G C 1.047 175.934 174.900 -0.022 0.000 1.128 312 G CA 0.024 45.145 45.100 0.034 0.000 0.805 312 G HN 0.460 nan 8.290 nan 0.000 0.526 313 N N 0.971 119.666 118.700 -0.008 0.000 2.446 313 N HA 0.043 4.783 4.740 0.000 0.000 0.179 313 N C 0.665 176.125 175.510 -0.084 0.000 1.054 313 N CA 0.286 53.315 53.050 -0.034 0.000 0.905 313 N CB 0.257 38.755 38.487 0.017 0.000 0.973 313 N HN 0.706 nan 8.380 nan 0.000 0.448 314 E N -0.695 119.479 120.200 -0.043 0.000 2.214 314 E HA 0.170 4.520 4.350 0.000 0.000 0.274 314 E C -1.002 175.570 176.600 -0.046 0.000 0.977 314 E CA -0.754 55.660 56.400 0.024 0.000 0.827 314 E CB 0.695 30.477 29.700 0.136 0.000 1.130 314 E HN 0.007 nan 8.360 nan 0.000 0.394 315 Y N 1.773 122.202 120.300 0.214 0.000 2.319 315 Y HA 0.203 4.753 4.550 0.000 0.000 0.328 315 Y C 0.164 176.212 175.900 0.247 0.000 1.133 315 Y CA -0.469 57.756 58.100 0.209 0.000 1.265 315 Y CB 0.790 39.376 38.460 0.209 0.000 1.218 315 Y HN 0.334 nan 8.280 nan 0.000 0.508 316 L N 4.030 125.476 121.223 0.372 0.000 2.307 316 L HA 0.303 4.643 4.340 0.000 0.000 0.282 316 L C 1.315 178.495 176.870 0.518 0.000 1.051 316 L CA -0.593 54.483 54.840 0.394 0.000 0.804 316 L CB 1.333 43.615 42.059 0.372 0.000 1.197 316 L HN 0.668 nan 8.230 nan 0.000 0.431 317 K N 0.847 121.507 120.400 0.433 0.000 2.262 317 K HA 0.060 4.380 4.320 0.000 0.000 0.200 317 K C 0.399 177.271 176.600 0.454 0.000 1.049 317 K CA 0.433 56.958 56.287 0.397 0.000 0.979 317 K CB 0.541 33.206 32.500 0.275 0.000 0.773 317 K HN 0.625 nan 8.250 nan 0.000 0.474 318 S N -1.844 114.083 115.700 0.378 0.000 2.565 318 S HA 0.222 4.692 4.470 0.000 0.000 0.269 318 S C 0.108 174.556 174.600 -0.254 0.000 1.153 318 S CA -0.582 57.678 58.200 0.099 0.000 0.835 318 S CB 1.590 64.836 63.200 0.077 0.000 1.122 318 S HN 0.036 nan 8.310 nan 0.000 0.462 319 S N 1.277 116.568 115.700 -0.681 0.000 2.481 319 S HA 0.225 4.695 4.470 0.000 0.000 0.231 319 S C 1.589 176.168 174.600 -0.036 0.000 0.996 319 S CA 0.828 58.704 58.200 -0.540 0.000 0.942 319 S CB -0.528 62.321 63.200 -0.585 0.000 0.768 319 S HN 1.913 nan 8.310 nan 0.000 0.520 320 G N 0.735 109.497 108.800 -0.065 0.000 2.153 320 G HA2 -0.132 3.828 3.960 0.000 0.000 0.252 320 G HA3 -0.132 3.828 3.960 0.000 0.000 0.252 320 G C 0.893 175.715 174.900 -0.129 0.000 0.994 320 G CA 0.334 45.403 45.100 -0.052 0.000 0.698 320 G HN 1.420 nan 8.290 nan 0.000 0.521 321 G N -1.581 107.126 108.800 -0.156 0.000 2.143 321 G HA2 -0.062 3.898 3.960 0.000 0.000 0.249 321 G HA3 -0.062 3.898 3.960 0.000 0.000 0.249 321 G C 0.015 174.781 174.900 -0.223 0.000 0.981 321 G CA 1.274 46.268 45.100 -0.177 0.000 0.665 321 G HN 1.340 nan 8.290 nan 0.000 0.528 322 E N -0.669 119.386 120.200 -0.242 0.000 2.299 322 E HA 0.725 5.075 4.350 0.000 0.000 0.265 322 E C 0.315 176.846 176.600 -0.115 0.000 0.911 322 E CA -0.968 55.246 56.400 -0.310 0.000 0.789 322 E CB 0.997 30.329 29.700 -0.612 0.000 1.246 322 E HN 0.229 nan 8.360 nan 0.000 0.427 323 I N 2.464 122.989 120.570 -0.074 0.000 2.396 323 I HA 0.332 4.502 4.170 0.000 0.000 0.289 323 I C 0.156 176.369 176.117 0.160 0.000 1.056 323 I CA -0.525 60.789 61.300 0.024 0.000 1.365 323 I CB 1.065 39.063 38.000 -0.002 0.000 1.407 323 I HN 0.469 nan 8.210 nan 0.000 0.509 324 A N 5.946 128.872 122.820 0.177 0.000 2.388 324 A HA 0.237 4.558 4.320 0.000 0.000 0.257 324 A C -0.254 177.406 177.584 0.127 0.000 1.095 324 A CA -0.262 51.906 52.037 0.218 0.000 0.791 324 A CB 0.360 19.519 19.000 0.265 0.000 1.029 324 A HN 0.761 nan 8.150 nan 0.000 0.489 325 D N 2.405 122.882 120.400 0.128 0.000 2.473 325 D HA 0.533 5.173 4.640 0.000 0.000 0.253 325 D C -1.257 175.100 176.300 0.096 0.000 1.233 325 D CA -0.100 53.955 54.000 0.093 0.000 0.908 325 D CB 0.658 41.539 40.800 0.136 0.000 1.170 325 D HN 0.477 nan 8.370 nan 0.000 0.558 326 L N 0.730 121.981 121.223 0.047 0.000 2.350 326 L HA 0.713 5.054 4.340 0.000 0.000 0.260 326 L C -1.123 175.771 176.870 0.040 0.000 1.015 326 L CA -1.068 53.816 54.840 0.074 0.000 0.821 326 L CB 1.946 44.011 42.059 0.008 0.000 1.370 326 L HN 0.137 nan 8.230 nan 0.000 0.416 327 W N 2.306 123.646 121.300 0.067 0.000 2.361 327 W HA 0.764 5.424 4.660 0.000 0.000 0.314 327 W C -0.997 175.538 176.519 0.027 0.000 1.041 327 W CA -0.161 57.240 57.345 0.093 0.000 1.241 327 W CB 1.466 30.996 29.460 0.117 0.000 1.279 327 W HN 0.186 nan 8.180 nan 0.000 0.436 328 L N 3.639 124.964 121.223 0.171 0.000 2.386 328 L HA 0.499 4.839 4.340 0.000 0.000 0.271 328 L C 0.661 177.496 176.870 -0.058 0.000 0.993 328 L CA -1.047 53.803 54.840 0.016 0.000 0.819 328 L CB 1.881 43.915 42.059 -0.041 0.000 1.294 328 L HN 0.431 nan 8.230 nan 0.000 0.414 329 S N 0.181 115.742 115.700 -0.232 0.000 2.589 329 S HA 0.034 4.504 4.470 0.000 0.000 0.265 329 S C 0.894 175.269 174.600 -0.375 0.000 1.342 329 S CA 0.079 58.016 58.200 -0.440 0.000 1.005 329 S CB 0.570 63.185 63.200 -0.974 0.000 0.909 329 S HN 0.809 nan 8.310 nan 0.000 0.555 330 N N 0.967 119.431 118.700 -0.393 0.000 2.223 330 N HA -0.140 4.600 4.740 0.000 0.000 0.185 330 N C 1.250 176.612 175.510 -0.247 0.000 1.016 330 N CA 1.179 54.036 53.050 -0.321 0.000 0.863 330 N CB -0.644 37.695 38.487 -0.247 0.000 0.983 330 N HN 0.371 nan 8.380 nan 0.000 0.429 331 V N 1.362 121.037 119.914 -0.399 0.000 2.295 331 V HA -0.239 3.881 4.120 0.000 0.000 0.246 331 V C 1.909 177.797 176.094 -0.344 0.000 1.049 331 V CA 1.991 63.954 62.300 -0.562 0.000 1.024 331 V CB -0.627 30.573 31.823 -1.037 0.000 0.648 331 V HN 0.336 nan 8.190 nan 0.000 0.447 332 D N -0.003 120.199 120.400 -0.329 0.000 2.117 332 D HA -0.156 4.484 4.640 0.000 0.000 0.197 332 D C 2.035 178.239 176.300 -0.159 0.000 0.987 332 D CA 1.419 55.285 54.000 -0.224 0.000 0.829 332 D CB -0.118 40.551 40.800 -0.218 0.000 0.961 332 D HN 0.387 nan 8.370 nan 0.000 0.460 333 L N 1.269 122.408 121.223 -0.139 0.000 2.109 333 L HA -0.075 4.265 4.340 0.000 0.000 0.207 333 L C 1.913 178.763 176.870 -0.032 0.000 1.086 333 L CA 1.625 56.422 54.840 -0.071 0.000 0.760 333 L CB -0.283 41.767 42.059 -0.015 0.000 0.910 333 L HN -0.141 nan 8.230 nan 0.000 0.437 334 E N -0.732 119.449 120.200 -0.032 0.000 2.150 334 E HA -0.204 4.146 4.350 0.000 0.000 0.193 334 E C 2.048 178.669 176.600 0.035 0.000 0.985 334 E CA 1.180 57.588 56.400 0.014 0.000 0.814 334 E CB -0.204 29.503 29.700 0.013 0.000 0.752 334 E HN 0.379 nan 8.360 nan 0.000 0.466 335 L N 0.587 121.817 121.223 0.012 0.000 2.056 335 L HA -0.117 4.223 4.340 0.000 0.000 0.207 335 L C 2.173 179.015 176.870 -0.047 0.000 1.078 335 L CA 1.606 56.443 54.840 -0.006 0.000 0.749 335 L CB -0.288 41.723 42.059 -0.080 0.000 0.901 335 L HN 0.189 nan 8.230 nan 0.000 0.433 336 M N -0.944 118.626 119.600 -0.051 0.000 2.086 336 M HA -0.272 4.209 4.480 0.000 0.000 0.261 336 M C 2.236 178.591 176.300 0.092 0.000 1.067 336 M CA 1.844 57.149 55.300 0.009 0.000 1.116 336 M CB -0.134 32.380 32.600 -0.142 0.000 1.348 336 M HN 0.134 nan 8.290 nan 0.000 0.407 337 K N -0.147 120.269 120.400 0.027 0.000 2.113 337 K HA -0.260 4.061 4.320 0.000 0.000 0.208 337 K C 1.888 178.476 176.600 -0.019 0.000 1.047 337 K CA 2.029 58.325 56.287 0.016 0.000 0.928 337 K CB -0.241 32.270 32.500 0.018 0.000 0.716 337 K HN 0.488 nan 8.250 nan 0.000 0.446 338 E N -0.001 120.198 120.200 -0.001 0.000 2.106 338 E HA -0.161 4.190 4.350 0.000 0.000 0.192 338 E C 1.584 177.939 176.600 -0.408 0.000 0.984 338 E CA 1.051 57.400 56.400 -0.085 0.000 0.806 338 E CB 0.168 29.914 29.700 0.076 0.000 0.750 338 E HN 0.446 nan 8.360 nan 0.000 0.458 339 H N -2.173 116.619 119.070 -0.462 0.000 2.562 339 H HA 0.084 4.640 4.556 0.000 0.000 0.267 339 H C -0.215 174.662 175.328 -0.753 0.000 0.959 339 H CA 0.191 55.771 56.048 -0.780 0.000 1.204 339 H CB 0.628 30.084 29.762 -0.510 0.000 1.430 339 H HN 0.094 nan 8.280 nan 0.000 0.545 340 Y N 0.492 120.675 120.300 -0.194 0.000 2.536 340 Y HA 0.196 4.746 4.550 0.000 0.000 0.347 340 Y C -0.269 175.571 175.900 -0.099 0.000 1.000 340 Y CA -1.277 56.768 58.100 -0.091 0.000 1.051 340 Y CB 1.425 39.858 38.460 -0.045 0.000 1.259 340 Y HN -0.082 nan 8.280 nan 0.000 0.468 341 D N 2.797 123.275 120.400 0.131 0.000 2.313 341 D HA 0.324 4.964 4.640 0.000 0.000 0.239 341 D C -0.594 175.688 176.300 -0.029 0.000 1.142 341 D CA -0.009 53.971 54.000 -0.034 0.000 0.847 341 D CB 0.979 41.750 40.800 -0.049 0.000 1.082 341 D HN 0.346 nan 8.370 nan 0.000 0.480 342 L N 2.510 123.645 121.223 -0.147 0.000 2.334 342 L HA 0.401 4.741 4.340 0.000 0.000 0.277 342 L C -0.558 176.129 176.870 -0.305 0.000 1.075 342 L CA -0.734 54.061 54.840 -0.075 0.000 0.804 342 L CB 0.465 42.503 42.059 -0.035 0.000 1.174 342 L HN 0.275 nan 8.230 nan 0.000 0.438 343 Y N -0.077 120.247 120.300 0.040 0.000 2.477 343 Y HA 0.239 4.789 4.550 0.000 0.000 0.347 343 Y C 0.267 176.157 175.900 -0.016 0.000 0.981 343 Y CA -1.309 56.797 58.100 0.009 0.000 1.033 343 Y CB 1.461 39.923 38.460 0.003 0.000 1.245 343 Y HN 0.633 nan 8.280 nan 0.000 0.455 344 N N -0.727 118.048 118.700 0.126 0.000 2.725 344 N HA -0.169 4.571 4.740 0.000 0.000 0.251 344 N C -1.266 174.230 175.510 -0.025 0.000 1.031 344 N CA 0.081 53.157 53.050 0.043 0.000 0.720 344 N CB -0.966 37.545 38.487 0.039 0.000 0.930 344 N HN 0.208 nan 8.380 nan 0.000 0.543 345 V N 0.624 120.498 119.914 -0.068 0.000 2.529 345 V HA 0.039 4.159 4.120 0.000 0.000 0.292 345 V C 0.797 176.726 176.094 -0.275 0.000 1.028 345 V CA 0.598 62.772 62.300 -0.211 0.000 1.074 345 V CB 1.035 32.691 31.823 -0.278 0.000 0.958 345 V HN 0.212 nan 8.190 nan 0.000 0.481 346 E N 3.743 123.747 120.200 -0.327 0.000 2.176 346 E HA 0.409 4.759 4.350 0.000 0.000 0.267 346 E C -1.582 174.795 176.600 -0.372 0.000 0.893 346 E CA -0.620 55.627 56.400 -0.256 0.000 0.761 346 E CB 1.761 31.370 29.700 -0.151 0.000 1.133 346 E HN 0.639 nan 8.360 nan 0.000 0.409 347 Y N 3.015 123.278 120.300 -0.061 0.000 2.404 347 Y HA 0.155 4.705 4.550 0.000 0.000 0.344 347 Y C 0.799 176.644 175.900 -0.092 0.000 0.970 347 Y CA -0.366 57.699 58.100 -0.059 0.000 1.180 347 Y CB 0.406 38.882 38.460 0.028 0.000 1.138 347 Y HN 0.551 nan 8.280 nan 0.000 0.510 348 I N 1.270 121.773 120.570 -0.110 0.000 2.270 348 I HA -0.082 4.088 4.170 0.000 0.000 0.239 348 I C 1.027 177.127 176.117 -0.029 0.000 1.080 348 I CA 1.098 62.304 61.300 -0.157 0.000 1.383 348 I CB -0.116 37.608 38.000 -0.459 0.000 1.097 348 I HN 0.619 nan 8.210 nan 0.000 0.420 349 S N -1.856 113.812 115.700 -0.053 0.000 2.680 349 S HA 0.771 5.241 4.470 0.000 0.000 0.276 349 S C -0.505 173.925 174.600 -0.282 0.000 1.189 349 S CA -0.164 57.983 58.200 -0.087 0.000 0.909 349 S CB 0.829 64.009 63.200 -0.034 0.000 1.227 349 S HN 0.714 nan 8.310 nan 0.000 0.501 350 G N -0.442 107.961 108.800 -0.661 0.000 2.327 350 G HA2 0.467 4.427 3.960 0.000 0.000 0.291 350 G HA3 0.467 4.427 3.960 0.000 0.000 0.291 350 G C -2.438 171.894 174.900 -0.946 0.000 1.290 350 G CA -0.473 44.202 45.100 -0.710 0.000 0.857 350 G HN 1.185 nan 8.290 nan 0.000 0.520 351 L N 0.013 121.043 121.223 -0.321 0.000 2.401 351 L HA 0.699 5.039 4.340 0.000 0.000 0.266 351 L C -0.172 176.744 176.870 0.077 0.000 0.991 351 L CA -1.067 53.674 54.840 -0.165 0.000 0.818 351 L CB 2.561 44.502 42.059 -0.196 0.000 1.321 351 L HN 0.826 nan 8.230 nan 0.000 0.413 352 K N 1.089 121.471 120.400 -0.030 0.000 2.318 352 K HA 0.797 5.117 4.320 0.000 0.000 0.249 352 K C -1.635 174.848 176.600 -0.195 0.000 0.942 352 K CA -0.650 55.686 56.287 0.082 0.000 0.808 352 K CB 2.289 35.012 32.500 0.371 0.000 1.189 352 K HN 0.245 nan 8.250 nan 0.000 0.428 353 F N 0.841 120.998 119.950 0.344 0.000 2.551 353 F HA 0.397 4.924 4.527 0.000 0.000 0.316 353 F C 0.158 175.918 175.800 -0.066 0.000 1.089 353 F CA -1.106 57.003 58.000 0.182 0.000 0.915 353 F CB 2.008 41.023 39.000 0.025 0.000 1.186 353 F HN 0.280 nan 8.300 nan 0.000 0.456 354 K N 1.636 121.873 120.400 -0.272 0.000 2.380 354 K HA 0.614 4.934 4.320 0.000 0.000 0.267 354 K C -0.421 175.974 176.600 -0.342 0.000 0.990 354 K CA -0.191 55.701 56.287 -0.657 0.000 0.946 354 K CB 0.710 32.494 32.500 -1.193 0.000 0.937 354 K HN 0.733 nan 8.250 nan 0.000 0.491 355 A N 1.226 123.998 122.820 -0.081 0.000 2.539 355 A HA 0.678 4.998 4.320 0.000 0.000 0.296 355 A C -0.765 176.958 177.584 0.232 0.000 1.073 355 A CA -0.522 51.592 52.037 0.129 0.000 0.700 355 A CB 2.385 21.418 19.000 0.054 0.000 1.296 355 A HN 0.600 nan 8.150 nan 0.000 0.405 356 T N -1.214 113.442 114.554 0.170 0.000 2.749 356 T HA 0.553 4.903 4.350 0.000 0.000 0.310 356 T C 0.491 175.202 174.700 0.018 0.000 1.496 356 T CA 0.609 62.742 62.100 0.055 0.000 1.006 356 T CB 1.226 70.045 68.868 -0.081 0.000 1.457 356 T HN 1.572 nan 8.240 nan 0.000 0.497 357 T N -1.656 112.882 114.554 -0.027 0.000 2.975 357 T HA 0.303 4.653 4.350 0.000 0.000 0.257 357 T C 1.737 176.394 174.700 -0.071 0.000 1.003 357 T CA 0.881 62.958 62.100 -0.039 0.000 0.932 357 T CB 0.044 68.879 68.868 -0.055 0.000 1.087 357 T HN 0.685 nan 8.240 nan 0.000 0.512 358 G N 1.096 109.837 108.800 -0.099 0.000 2.985 358 G HA2 0.234 4.194 3.960 0.000 0.000 0.209 358 G HA3 0.234 4.194 3.960 0.000 0.000 0.209 358 G C 1.239 176.076 174.900 -0.105 0.000 1.165 358 G CA -0.161 44.869 45.100 -0.116 0.000 0.776 358 G HN 0.468 nan 8.290 nan 0.000 0.541 359 L N -0.900 120.240 121.223 -0.139 0.000 2.187 359 L HA 0.042 4.382 4.340 0.000 0.000 0.213 359 L C 1.789 178.523 176.870 -0.227 0.000 1.100 359 L CA 1.072 55.751 54.840 -0.270 0.000 0.765 359 L CB -0.111 41.686 42.059 -0.436 0.000 0.904 359 L HN 0.296 nan 8.230 nan 0.000 0.437 360 F N -2.181 117.894 119.950 0.209 0.000 2.706 360 F HA 0.106 4.633 4.527 0.000 0.000 0.313 360 F C 2.026 178.045 175.800 0.365 0.000 1.096 360 F CA -0.349 57.863 58.000 0.354 0.000 1.219 360 F CB 0.157 39.302 39.000 0.241 0.000 1.051 360 F HN -0.227 nan 8.300 nan 0.000 0.568 361 K N 0.811 121.376 120.400 0.276 0.000 2.020 361 K HA -0.189 4.131 4.320 0.000 0.000 0.212 361 K C 1.275 178.083 176.600 0.347 0.000 1.050 361 K CA 1.889 58.279 56.287 0.171 0.000 0.929 361 K CB -0.451 31.991 32.500 -0.096 0.000 0.714 361 K HN 0.251 nan 8.250 nan 0.000 0.443 362 D N 0.300 120.864 120.400 0.272 0.000 2.104 362 D HA -0.181 4.459 4.640 0.000 0.000 0.194 362 D C 1.835 178.342 176.300 0.344 0.000 0.994 362 D CA 0.994 55.139 54.000 0.242 0.000 0.830 362 D CB -0.393 40.507 40.800 0.166 0.000 0.959 362 D HN 0.099 nan 8.370 nan 0.000 0.452 363 F N 1.531 121.712 119.950 0.384 0.000 2.095 363 F HA -0.166 4.361 4.527 0.000 0.000 0.298 363 F C 2.312 178.422 175.800 0.518 0.000 1.104 363 F CA 1.245 59.556 58.000 0.519 0.000 1.232 363 F CB -0.299 39.151 39.000 0.749 0.000 0.987 363 F HN -0.138 nan 8.300 nan 0.000 0.475 364 I N 0.035 120.945 120.570 0.566 0.000 2.202 364 I HA -0.281 3.889 4.170 0.000 0.000 0.242 364 I C 2.065 178.324 176.117 0.236 0.000 1.091 364 I CA 1.377 62.911 61.300 0.390 0.000 1.368 364 I CB -0.675 37.635 38.000 0.517 0.000 1.058 364 I HN 0.093 nan 8.210 nan 0.000 0.410 365 D N 1.153 121.724 120.400 0.285 0.000 2.106 365 D HA -0.244 4.396 4.640 0.000 0.000 0.191 365 D C 2.045 178.389 176.300 0.073 0.000 0.997 365 D CA 1.345 55.449 54.000 0.172 0.000 0.834 365 D CB -0.326 40.580 40.800 0.176 0.000 0.956 365 D HN 0.253 nan 8.370 nan 0.000 0.448 366 K N -0.394 120.002 120.400 -0.007 0.000 2.020 366 K HA -0.192 4.128 4.320 0.000 0.000 0.212 366 K C 2.169 178.597 176.600 -0.287 0.000 1.050 366 K CA 1.543 57.700 56.287 -0.217 0.000 0.929 366 K CB -0.252 32.024 32.500 -0.373 0.000 0.714 366 K HN 0.215 nan 8.250 nan 0.000 0.443 367 W N 0.126 121.356 121.300 -0.117 0.000 2.640 367 W HA 0.024 4.685 4.660 0.000 0.000 0.268 367 W C 2.253 178.740 176.519 -0.053 0.000 1.263 367 W CA 0.613 57.880 57.345 -0.129 0.000 1.344 367 W CB -0.094 29.187 29.460 -0.298 0.000 1.093 367 W HN 0.071 nan 8.180 nan 0.000 0.603 368 T N -0.206 114.443 114.554 0.159 0.000 2.821 368 T HA -0.283 4.068 4.350 0.000 0.000 0.267 368 T C 1.336 176.083 174.700 0.078 0.000 1.046 368 T CA 1.489 63.644 62.100 0.092 0.000 1.139 368 T CB -0.644 68.248 68.868 0.040 0.000 0.871 368 T HN 0.152 nan 8.240 nan 0.000 0.454 369 Y N 1.810 122.091 120.300 -0.031 0.000 2.070 369 Y HA -0.142 4.408 4.550 0.000 0.000 0.280 369 Y C 2.076 177.945 175.900 -0.053 0.000 1.148 369 Y CA 1.062 59.130 58.100 -0.053 0.000 1.125 369 Y CB -0.592 37.819 38.460 -0.082 0.000 0.975 369 Y HN 0.130 nan 8.280 nan 0.000 0.492 370 I N 0.494 121.045 120.570 -0.033 0.000 2.248 370 I HA -0.371 3.799 4.170 0.000 0.000 0.248 370 I C 2.619 178.692 176.117 -0.074 0.000 1.107 370 I CA 1.915 63.157 61.300 -0.096 0.000 1.373 370 I CB -0.460 37.507 38.000 -0.055 0.000 1.055 370 I HN 0.265 nan 8.210 nan 0.000 0.418 371 K N 0.691 121.090 120.400 -0.002 0.000 2.025 371 K HA -0.191 4.129 4.320 0.000 0.000 0.207 371 K C 2.157 178.714 176.600 -0.072 0.000 1.049 371 K CA 2.139 58.422 56.287 -0.007 0.000 0.933 371 K CB -0.117 32.404 32.500 0.035 0.000 0.714 371 K HN 0.433 nan 8.250 nan 0.000 0.438 372 T N -2.033 112.456 114.554 -0.107 0.000 2.904 372 T HA -0.041 4.309 4.350 0.000 0.000 0.267 372 T C 1.918 176.504 174.700 -0.189 0.000 1.059 372 T CA 1.516 63.540 62.100 -0.128 0.000 1.137 372 T CB -0.487 68.317 68.868 -0.108 0.000 0.879 372 T HN 0.102 nan 8.240 nan 0.000 0.467 373 T N 1.579 115.943 114.554 -0.317 0.000 2.915 373 T HA 0.095 4.445 4.350 0.000 0.000 0.269 373 T C 1.135 175.711 174.700 -0.207 0.000 1.071 373 T CA 0.950 62.834 62.100 -0.360 0.000 1.132 373 T CB -0.159 68.321 68.868 -0.648 0.000 0.878 373 T HN 0.463 nan 8.240 nan 0.000 0.479 374 S N -0.543 115.061 115.700 -0.159 0.000 2.798 374 S HA 0.611 5.081 4.470 0.000 0.000 0.312 374 S C -1.155 173.391 174.600 -0.091 0.000 1.122 374 S CA -0.729 57.405 58.200 -0.110 0.000 0.949 374 S CB 1.447 64.592 63.200 -0.090 0.000 1.235 374 S HN 0.077 nan 8.310 nan 0.000 0.552 375 E N -0.873 119.277 120.200 -0.083 0.000 2.433 375 E HA 0.583 4.933 4.350 0.000 0.000 0.278 375 E C 0.275 176.813 176.600 -0.102 0.000 0.976 375 E CA 0.457 56.807 56.400 -0.082 0.000 0.793 375 E CB 1.242 30.903 29.700 -0.065 0.000 1.311 375 E HN 0.975 nan 8.360 nan 0.000 0.460 376 G N 1.520 110.252 108.800 -0.113 0.000 2.527 376 G HA2 -0.318 3.642 3.960 0.000 0.000 0.268 376 G HA3 -0.318 3.642 3.960 0.000 0.000 0.268 376 G C 1.005 175.725 174.900 -0.301 0.000 1.175 376 G CA 1.186 46.199 45.100 -0.145 0.000 0.962 376 G HN 0.940 nan 8.290 nan 0.000 0.560 377 A N -0.580 122.013 122.820 -0.380 0.000 1.873 377 A HA -0.019 4.301 4.320 0.000 0.000 0.218 377 A C 2.581 179.824 177.584 -0.567 0.000 1.193 377 A CA 3.201 54.759 52.037 -0.800 0.000 0.629 377 A CB -0.522 18.233 19.000 -0.409 0.000 0.826 377 A HN 1.014 nan 8.150 nan 0.000 0.447 378 I N -0.141 120.275 120.570 -0.256 0.000 2.208 378 I HA -0.256 3.915 4.170 0.000 0.000 0.245 378 I C 2.450 178.511 176.117 -0.094 0.000 1.097 378 I CA 2.036 63.267 61.300 -0.114 0.000 1.363 378 I CB -1.179 36.794 38.000 -0.045 0.000 1.051 378 I HN 0.460 nan 8.210 nan 0.000 0.413 379 K N 0.577 120.899 120.400 -0.131 0.000 2.057 379 K HA -0.212 4.108 4.320 0.000 0.000 0.207 379 K C 2.142 178.679 176.600 -0.104 0.000 1.049 379 K CA 1.317 57.549 56.287 -0.091 0.000 0.931 379 K CB 0.120 32.560 32.500 -0.099 0.000 0.714 379 K HN 0.264 nan 8.250 nan 0.000 0.440 380 Q N 0.625 120.292 119.800 -0.222 0.000 2.119 380 Q HA -0.090 4.251 4.340 0.000 0.000 0.201 380 Q C 2.188 178.138 176.000 -0.084 0.000 0.972 380 Q CA 1.081 56.772 55.803 -0.187 0.000 0.847 380 Q CB -0.224 28.298 28.738 -0.360 0.000 0.903 380 Q HN 0.385 nan 8.270 nan 0.000 0.433 381 L N -0.121 121.013 121.223 -0.147 0.000 2.217 381 L HA -0.063 4.277 4.340 0.000 0.000 0.211 381 L C 2.278 179.089 176.870 -0.098 0.000 1.107 381 L CA 0.758 55.563 54.840 -0.058 0.000 0.783 381 L CB -0.534 41.498 42.059 -0.046 0.000 0.919 381 L HN 0.101 nan 8.230 nan 0.000 0.442 382 A N 0.370 123.195 122.820 0.008 0.000 1.898 382 A HA -0.192 4.129 4.320 0.000 0.000 0.216 382 A C 2.331 179.911 177.584 -0.007 0.000 1.181 382 A CA 1.418 53.522 52.037 0.110 0.000 0.620 382 A CB -0.255 18.911 19.000 0.277 0.000 0.819 382 A HN 0.267 nan 8.150 nan 0.000 0.442 383 K N -0.438 119.972 120.400 0.015 0.000 2.032 383 K HA -0.066 4.254 4.320 0.000 0.000 0.209 383 K C 1.942 178.565 176.600 0.037 0.000 1.048 383 K CA 1.346 57.655 56.287 0.037 0.000 0.927 383 K CB -0.396 32.135 32.500 0.052 0.000 0.712 383 K HN 0.429 nan 8.250 nan 0.000 0.441 384 L N 0.739 121.986 121.223 0.040 0.000 2.127 384 L HA -0.198 4.142 4.340 0.000 0.000 0.211 384 L C 2.334 179.179 176.870 -0.042 0.000 1.089 384 L CA 1.124 55.995 54.840 0.053 0.000 0.757 384 L CB -0.146 41.971 42.059 0.097 0.000 0.899 384 L HN 0.362 nan 8.230 nan 0.000 0.434 385 M N -0.916 118.561 119.600 -0.205 0.000 2.175 385 M HA -0.182 4.298 4.480 0.000 0.000 0.264 385 M C 2.255 178.532 176.300 -0.038 0.000 1.063 385 M CA 1.545 56.648 55.300 -0.327 0.000 1.119 385 M CB -0.802 31.101 32.600 -1.162 0.000 1.377 385 M HN 0.253 nan 8.290 nan 0.000 0.415 386 L N 0.057 121.269 121.223 -0.018 0.000 2.109 386 L HA -0.175 4.165 4.340 0.000 0.000 0.207 386 L C 1.937 178.911 176.870 0.173 0.000 1.086 386 L CA 0.872 55.806 54.840 0.157 0.000 0.760 386 L CB -0.519 41.607 42.059 0.112 0.000 0.910 386 L HN 0.305 nan 8.230 nan 0.000 0.437 387 N N -1.321 117.452 118.700 0.122 0.000 2.424 387 N HA -0.028 4.712 4.740 0.000 0.000 0.178 387 N C 1.710 177.298 175.510 0.131 0.000 1.060 387 N CA 0.635 53.770 53.050 0.141 0.000 0.901 387 N CB 0.311 38.880 38.487 0.137 0.000 0.979 387 N HN 0.120 nan 8.380 nan 0.000 0.451 388 S N 0.773 116.526 115.700 0.089 0.000 2.528 388 S HA 0.088 4.558 4.470 0.000 0.000 0.219 388 S C 1.709 176.322 174.600 0.022 0.000 0.985 388 S CA -0.225 58.003 58.200 0.045 0.000 0.914 388 S CB 0.237 63.444 63.200 0.012 0.000 0.776 388 S HN 0.141 nan 8.310 nan 0.000 0.526 389 L N 1.532 122.789 121.223 0.057 0.000 1.988 389 L HA -0.038 4.302 4.340 0.000 0.000 0.207 389 L C 2.050 178.940 176.870 0.034 0.000 1.071 389 L CA 1.878 56.717 54.840 -0.002 0.000 0.744 389 L CB -1.227 40.785 42.059 -0.078 0.000 0.893 389 L HN 0.389 nan 8.230 nan 0.000 0.433 390 Y N 0.639 120.925 120.300 -0.024 0.000 2.096 390 Y HA -0.269 4.281 4.550 0.000 0.000 0.278 390 Y C 2.191 178.116 175.900 0.042 0.000 1.192 390 Y CA 2.115 60.208 58.100 -0.013 0.000 1.143 390 Y CB -1.243 37.115 38.460 -0.170 0.000 0.963 390 Y HN 0.222 nan 8.280 nan 0.000 0.505 391 G N 0.740 109.166 108.800 -0.624 0.000 2.485 391 G HA2 -0.272 3.688 3.960 0.000 0.000 0.221 391 G HA3 -0.272 3.688 3.960 0.000 0.000 0.221 391 G C 1.725 176.362 174.900 -0.439 0.000 1.115 391 G CA 0.958 45.660 45.100 -0.663 0.000 0.751 391 G HN 0.320 nan 8.290 nan 0.000 0.567 392 K N -0.245 119.951 120.400 -0.340 0.000 2.288 392 K HA 0.048 4.369 4.320 0.000 0.000 0.201 392 K C 1.938 178.254 176.600 -0.472 0.000 1.048 392 K CA 0.497 56.556 56.287 -0.380 0.000 0.956 392 K CB -0.252 32.000 32.500 -0.413 0.000 0.746 392 K HN 0.486 nan 8.250 nan 0.000 0.461 393 F N 0.407 120.198 119.950 -0.266 0.000 2.473 393 F HA 0.108 4.635 4.527 0.000 0.000 0.294 393 F C 1.348 177.021 175.800 -0.211 0.000 1.103 393 F CA 0.091 57.975 58.000 -0.194 0.000 1.442 393 F CB -0.026 38.895 39.000 -0.131 0.000 1.097 393 F HN -0.199 nan 8.300 nan 0.000 0.547 394 A N 0.775 123.489 122.820 -0.177 0.000 3.157 394 A HA 0.519 4.839 4.320 0.000 0.000 0.276 394 A C 0.148 177.535 177.584 -0.327 0.000 1.524 394 A CA -0.067 51.831 52.037 -0.232 0.000 1.236 394 A CB -0.970 17.946 19.000 -0.140 0.000 1.173 394 A HN 0.145 nan 8.150 nan 0.000 0.595 395 S N 0.973 116.506 115.700 -0.279 0.000 2.549 395 S HA 0.620 5.090 4.470 0.000 0.000 0.280 395 S C -0.559 173.903 174.600 -0.231 0.000 1.109 395 S CA -0.937 57.115 58.200 -0.246 0.000 0.905 395 S CB 1.476 64.558 63.200 -0.196 0.000 1.081 395 S HN 0.635 nan 8.310 nan 0.000 0.477 396 N N 1.184 119.761 118.700 -0.204 0.000 2.463 396 N HA 0.431 5.171 4.740 0.000 0.000 0.270 396 N C -2.213 173.218 175.510 -0.132 0.000 1.205 396 N CA -1.747 51.198 53.050 -0.175 0.000 0.974 396 N CB 0.450 38.840 38.487 -0.161 0.000 1.197 396 N HN 0.466 nan 8.380 nan 0.000 0.504 397 P HA 0.119 nan 4.420 nan 0.000 0.257 397 P C -0.506 176.749 177.300 -0.075 0.000 1.281 397 P CA 0.142 63.188 63.100 -0.091 0.000 0.826 397 P CB 0.174 31.823 31.700 -0.085 0.000 1.237 398 D N 0.795 121.150 120.400 -0.074 0.000 2.317 398 D HA 0.132 4.772 4.640 0.000 0.000 0.252 398 D C 0.245 176.513 176.300 -0.054 0.000 1.174 398 D CA -0.190 53.776 54.000 -0.057 0.000 0.866 398 D CB 1.410 42.180 40.800 -0.051 0.000 1.127 398 D HN -0.168 nan 8.370 nan 0.000 0.467 399 V N 2.994 122.881 119.914 -0.044 0.000 3.017 399 V HA 0.052 4.172 4.120 0.000 0.000 0.354 399 V C 0.576 176.656 176.094 -0.023 0.000 1.389 399 V CA -0.412 61.861 62.300 -0.044 0.000 1.163 399 V CB 0.434 32.224 31.823 -0.055 0.000 1.178 399 V HN 0.496 nan 8.190 nan 0.000 0.547 400 T N 2.608 117.151 114.554 -0.018 0.000 2.867 400 T HA 0.405 4.755 4.350 0.000 0.000 0.297 400 T C 0.785 175.481 174.700 -0.008 0.000 0.989 400 T CA 0.889 62.983 62.100 -0.010 0.000 1.159 400 T CB 0.946 69.805 68.868 -0.015 0.000 0.928 400 T HN 0.580 nan 8.240 nan 0.000 0.538 401 G N 2.545 111.344 108.800 -0.001 0.000 2.491 401 G HA2 0.582 4.542 3.960 0.000 0.000 0.327 401 G HA3 0.582 4.542 3.960 0.000 0.000 0.327 401 G C -0.703 174.169 174.900 -0.046 0.000 1.189 401 G CA -0.899 44.196 45.100 -0.008 0.000 0.956 401 G HN 0.576 nan 8.290 nan 0.000 0.491 402 K N -0.560 119.798 120.400 -0.070 0.000 2.110 402 K HA 0.532 4.852 4.320 0.000 0.000 0.263 402 K C -0.841 175.672 176.600 -0.145 0.000 0.975 402 K CA -0.532 55.710 56.287 -0.074 0.000 0.895 402 K CB 2.245 34.714 32.500 -0.052 0.000 1.060 402 K HN 0.163 nan 8.250 nan 0.000 0.448 403 V N 4.539 124.319 119.914 -0.223 0.000 2.417 403 V HA 0.277 4.397 4.120 0.000 0.000 0.291 403 V C -2.289 173.618 176.094 -0.311 0.000 1.024 403 V CA -2.253 59.702 62.300 -0.575 0.000 0.861 403 V CB 1.350 32.622 31.823 -0.919 0.000 0.985 403 V HN 0.688 nan 8.190 nan 0.000 0.436 404 P HA 0.378 nan 4.420 nan 0.000 0.275 404 P C -1.485 175.713 177.300 -0.170 0.000 1.228 404 P CA -0.104 62.780 63.100 -0.361 0.000 0.786 404 P CB 0.385 31.993 31.700 -0.153 0.000 0.927 405 Y N 0.185 120.300 120.300 -0.308 0.000 2.544 405 Y HA 0.583 5.133 4.550 0.000 0.000 0.342 405 Y C -1.473 174.334 175.900 -0.154 0.000 1.062 405 Y CA -1.967 56.037 58.100 -0.160 0.000 1.023 405 Y CB 0.673 39.047 38.460 -0.144 0.000 1.308 405 Y HN 0.110 nan 8.280 nan 0.000 0.457 406 L N 4.457 125.672 121.223 -0.013 0.000 2.433 406 L HA 0.342 4.682 4.340 0.000 0.000 0.275 406 L C 0.192 177.057 176.870 -0.008 0.000 1.128 406 L CA 0.027 54.818 54.840 -0.082 0.000 0.875 406 L CB -0.057 41.999 42.059 -0.005 0.000 1.171 406 L HN 0.813 nan 8.230 nan 0.000 0.463 407 K N 2.623 122.922 120.400 -0.167 0.000 2.187 407 K HA 0.029 4.349 4.320 0.000 0.000 0.247 407 K C 0.949 177.568 176.600 0.032 0.000 1.019 407 K CA -0.111 56.161 56.287 -0.026 0.000 0.893 407 K CB 0.760 33.174 32.500 -0.144 0.000 1.025 407 K HN 0.636 nan 8.250 nan 0.000 0.500 408 E N 0.473 120.712 120.200 0.064 0.000 2.118 408 E HA -0.257 4.093 4.350 0.000 0.000 0.195 408 E C 1.067 177.673 176.600 0.008 0.000 0.992 408 E CA 2.120 58.542 56.400 0.037 0.000 0.804 408 E CB -0.310 29.412 29.700 0.036 0.000 0.741 408 E HN 0.670 nan 8.360 nan 0.000 0.458 409 N N -1.365 117.332 118.700 -0.004 0.000 2.336 409 N HA 0.093 4.833 4.740 0.000 0.000 0.189 409 N C 1.052 176.545 175.510 -0.029 0.000 1.113 409 N CA 0.464 53.505 53.050 -0.014 0.000 0.858 409 N CB 0.855 39.334 38.487 -0.013 0.000 0.970 409 N HN 0.181 nan 8.380 nan 0.000 0.471 410 G N -1.179 107.597 108.800 -0.041 0.000 2.194 410 G HA2 -0.226 3.734 3.960 0.000 0.000 0.236 410 G HA3 -0.226 3.734 3.960 0.000 0.000 0.236 410 G C 0.257 175.104 174.900 -0.089 0.000 0.987 410 G CA -0.042 45.025 45.100 -0.056 0.000 0.635 410 G HN 0.729 nan 8.290 nan 0.000 0.520 411 A N -0.212 122.547 122.820 -0.102 0.000 2.246 411 A HA 0.822 5.142 4.320 0.000 0.000 0.291 411 A C 0.375 177.833 177.584 -0.210 0.000 1.103 411 A CA -0.311 51.643 52.037 -0.138 0.000 0.844 411 A CB 0.639 19.574 19.000 -0.107 0.000 1.136 411 A HN 0.811 nan 8.150 nan 0.000 0.500 412 L N 0.632 121.708 121.223 -0.245 0.000 2.289 412 L HA 0.556 4.896 4.340 0.000 0.000 0.285 412 L C 0.662 177.199 176.870 -0.555 0.000 1.049 412 L CA -0.310 54.284 54.840 -0.410 0.000 0.804 412 L CB 1.372 43.223 42.059 -0.346 0.000 1.195 412 L HN 0.833 nan 8.230 nan 0.000 0.428 413 G N 2.663 110.873 108.800 -0.985 0.000 2.453 413 G HA2 0.679 4.639 3.960 0.000 0.000 0.323 413 G HA3 0.679 4.639 3.960 0.000 0.000 0.323 413 G C -1.515 172.689 174.900 -1.160 0.000 1.198 413 G CA -0.350 44.110 45.100 -1.067 0.000 0.959 413 G HN 0.337 nan 8.290 nan 0.000 0.482 414 F N -0.053 119.795 119.950 -0.169 0.000 2.540 414 F HA 0.626 5.153 4.527 0.000 0.000 0.317 414 F C 0.537 176.401 175.800 0.107 0.000 1.104 414 F CA -0.815 57.174 58.000 -0.019 0.000 0.913 414 F CB 2.610 41.583 39.000 -0.045 0.000 1.170 414 F HN 0.119 nan 8.300 nan 0.000 0.450 415 R N 2.374 123.008 120.500 0.224 0.000 2.686 415 R HA 0.484 4.824 4.340 0.000 0.000 0.286 415 R C -1.020 175.281 176.300 0.002 0.000 0.969 415 R CA -1.154 55.002 56.100 0.094 0.000 0.898 415 R CB 2.529 32.832 30.300 0.005 0.000 1.183 415 R HN 0.610 nan 8.270 nan 0.000 0.456 416 L N 2.329 123.549 121.223 -0.005 0.000 2.540 416 L HA 0.024 4.364 4.340 0.000 0.000 0.276 416 L C 0.941 177.770 176.870 -0.070 0.000 1.212 416 L CA 0.644 55.463 54.840 -0.034 0.000 0.893 416 L CB 0.522 42.569 42.059 -0.020 0.000 1.138 416 L HN 0.843 nan 8.230 nan 0.000 0.491 417 G N 3.185 111.934 108.800 -0.084 0.000 2.574 417 G HA2 0.136 4.096 3.960 0.000 0.000 0.248 417 G HA3 0.136 4.096 3.960 0.000 0.000 0.248 417 G C -0.482 174.395 174.900 -0.037 0.000 1.422 417 G CA -0.456 44.588 45.100 -0.093 0.000 1.051 417 G HN 0.631 nan 8.290 nan 0.000 0.560 418 E N -0.153 120.044 120.200 -0.006 0.000 2.414 418 E HA 0.171 4.521 4.350 0.000 0.000 0.263 418 E C 0.199 176.801 176.600 0.004 0.000 1.000 418 E CA -0.002 56.404 56.400 0.009 0.000 0.914 418 E CB 0.643 30.366 29.700 0.037 0.000 0.948 418 E HN 0.383 nan 8.360 nan 0.000 0.444 419 E N 3.052 123.250 120.200 -0.003 0.000 2.465 419 E HA -0.044 4.306 4.350 0.000 0.000 0.260 419 E C -0.823 175.775 176.600 -0.003 0.000 0.980 419 E CA 0.705 57.101 56.400 -0.006 0.000 0.927 419 E CB 0.410 30.104 29.700 -0.009 0.000 0.934 419 E HN 0.418 nan 8.360 nan 0.000 0.459 420 E N 2.386 122.582 120.200 -0.007 0.000 2.331 420 E HA 0.377 4.727 4.350 0.000 0.000 0.275 420 E C -1.493 175.096 176.600 -0.018 0.000 0.895 420 E CA -0.788 55.608 56.400 -0.006 0.000 0.753 420 E CB 1.779 31.481 29.700 0.004 0.000 1.216 420 E HN 0.530 nan 8.360 nan 0.000 0.434 421 T N 2.598 117.141 114.554 -0.020 0.000 2.861 421 T HA 0.404 4.754 4.350 0.000 0.000 0.287 421 T C -0.749 173.934 174.700 -0.028 0.000 1.003 421 T CA -0.750 61.333 62.100 -0.029 0.000 0.977 421 T CB 1.642 70.493 68.868 -0.028 0.000 0.996 421 T HN 0.253 nan 8.240 nan 0.000 0.448 422 K N 1.254 121.632 120.400 -0.038 0.000 2.221 422 K HA 0.446 4.766 4.320 0.000 0.000 0.243 422 K C -0.961 175.620 176.600 -0.032 0.000 0.968 422 K CA -0.808 55.458 56.287 -0.036 0.000 0.846 422 K CB 0.975 33.445 32.500 -0.051 0.000 1.141 422 K HN 0.477 nan 8.250 nan 0.000 0.434 423 D N 3.986 124.377 120.400 -0.016 0.000 2.425 423 D HA 0.099 4.739 4.640 0.000 0.000 0.247 423 D C -2.121 174.172 176.300 -0.013 0.000 1.147 423 D CA -0.590 53.409 54.000 -0.003 0.000 0.879 423 D CB 0.605 41.420 40.800 0.026 0.000 1.179 423 D HN 0.244 nan 8.370 nan 0.000 0.456 424 P HA 0.012 nan 4.420 nan 0.000 0.275 424 P C 0.512 177.821 177.300 0.015 0.000 1.228 424 P CA -0.425 62.655 63.100 -0.033 0.000 0.786 424 P CB 1.172 32.840 31.700 -0.053 0.000 0.927 425 V N 1.121 121.030 119.914 -0.010 0.000 2.302 425 V HA -0.097 4.023 4.120 0.000 0.000 0.243 425 V C 0.526 176.724 176.094 0.174 0.000 1.036 425 V CA 1.537 63.856 62.300 0.032 0.000 1.020 425 V CB -1.036 30.693 31.823 -0.157 0.000 0.657 425 V HN 0.656 nan 8.190 nan 0.000 0.453 426 Y N -0.194 120.110 120.300 0.008 0.000 2.269 426 Y HA 0.188 4.738 4.550 0.000 0.000 0.316 426 Y C 1.106 177.069 175.900 0.104 0.000 1.183 426 Y CA -0.221 57.924 58.100 0.075 0.000 1.534 426 Y CB 0.227 38.696 38.460 0.014 0.000 1.244 426 Y HN 0.172 nan 8.280 nan 0.000 0.425 427 T N 1.063 115.517 114.554 -0.166 0.000 2.833 427 T HA -0.039 4.311 4.350 0.000 0.000 0.269 427 T C -1.043 173.586 174.700 -0.119 0.000 1.054 427 T CA 1.371 63.402 62.100 -0.114 0.000 1.135 427 T CB -0.824 67.962 68.868 -0.136 0.000 0.869 427 T HN 0.378 nan 8.240 nan 0.000 0.466 428 P HA -0.086 nan 4.420 nan 0.000 0.216 428 P C 1.694 179.012 177.300 0.030 0.000 1.153 428 P CA 0.921 63.860 63.100 -0.269 0.000 0.858 428 P CB -0.166 31.104 31.700 -0.716 0.000 0.789 429 M N -0.058 119.607 119.600 0.109 0.000 2.080 429 M HA -0.057 4.423 4.480 0.000 0.000 0.260 429 M C 2.035 178.435 176.300 0.167 0.000 1.068 429 M CA 2.259 57.651 55.300 0.153 0.000 1.109 429 M CB -1.752 30.821 32.600 -0.045 0.000 1.342 429 M HN -0.086 nan 8.290 nan 0.000 0.405 430 G N -0.949 107.981 108.800 0.216 0.000 2.440 430 G HA2 -0.175 3.786 3.960 0.000 0.000 0.218 430 G HA3 -0.175 3.786 3.960 0.000 0.000 0.218 430 G C 1.484 176.599 174.900 0.360 0.000 1.154 430 G CA 1.231 46.535 45.100 0.340 0.000 0.767 430 G HN 0.426 nan 8.290 nan 0.000 0.552 431 V N 0.002 120.066 119.914 0.250 0.000 2.295 431 V HA -0.114 4.006 4.120 0.000 0.000 0.246 431 V C 2.481 178.515 176.094 -0.100 0.000 1.049 431 V CA 1.693 64.036 62.300 0.072 0.000 1.024 431 V CB -0.525 31.291 31.823 -0.011 0.000 0.648 431 V HN 0.341 nan 8.190 nan 0.000 0.447 432 F N -0.693 119.246 119.950 -0.017 0.000 2.293 432 F HA 0.050 4.577 4.527 0.000 0.000 0.297 432 F C 2.088 177.954 175.800 0.109 0.000 1.089 432 F CA 1.066 59.049 58.000 -0.028 0.000 1.377 432 F CB -0.383 38.620 39.000 0.005 0.000 1.051 432 F HN 0.050 nan 8.300 nan 0.000 0.511 433 I N -0.126 120.631 120.570 0.311 0.000 2.163 433 I HA -0.328 3.842 4.170 0.000 0.000 0.243 433 I C 2.636 178.876 176.117 0.206 0.000 1.085 433 I CA 1.962 63.417 61.300 0.259 0.000 1.347 433 I CB -0.856 37.230 38.000 0.143 0.000 1.044 433 I HN 0.233 nan 8.210 nan 0.000 0.408 434 T N -0.878 113.740 114.554 0.107 0.000 2.857 434 T HA -0.038 4.312 4.350 0.000 0.000 0.266 434 T C 2.043 176.753 174.700 0.017 0.000 1.048 434 T CA 0.860 63.011 62.100 0.084 0.000 1.139 434 T CB -0.475 68.332 68.868 -0.102 0.000 0.874 434 T HN 0.314 nan 8.240 nan 0.000 0.455 435 A N 0.793 123.549 122.820 -0.105 0.000 1.883 435 A HA -0.037 4.283 4.320 0.000 0.000 0.217 435 A C 2.167 179.677 177.584 -0.122 0.000 1.186 435 A CA 1.504 53.405 52.037 -0.226 0.000 0.624 435 A CB -1.489 17.210 19.000 -0.501 0.000 0.822 435 A HN 0.770 nan 8.150 nan 0.000 0.444 436 W N -0.557 120.761 121.300 0.030 0.000 2.381 436 W HA -0.008 4.652 4.660 0.000 0.000 0.301 436 W C 2.798 179.367 176.519 0.083 0.000 1.205 436 W CA 0.962 58.352 57.345 0.075 0.000 1.285 436 W CB -0.080 29.426 29.460 0.076 0.000 1.133 436 W HN 0.418 nan 8.180 nan 0.000 0.521 437 A N 0.663 123.635 122.820 0.254 0.000 1.883 437 A HA -0.237 4.083 4.320 0.000 0.000 0.217 437 A C 1.936 179.555 177.584 0.060 0.000 1.186 437 A CA 1.811 53.882 52.037 0.057 0.000 0.624 437 A CB -0.794 18.151 19.000 -0.090 0.000 0.822 437 A HN 0.276 nan 8.150 nan 0.000 0.444 438 R N -2.418 118.121 120.500 0.065 0.000 2.096 438 R HA -0.152 4.188 4.340 0.000 0.000 0.235 438 R C 2.148 178.432 176.300 -0.027 0.000 1.127 438 R CA 1.648 57.751 56.100 0.005 0.000 0.968 438 R CB -0.507 29.777 30.300 -0.026 0.000 0.861 438 R HN 0.715 nan 8.270 nan 0.000 0.440 439 Y N 1.660 121.932 120.300 -0.046 0.000 2.165 439 Y HA -0.251 4.300 4.550 0.000 0.000 0.286 439 Y C 2.238 178.174 175.900 0.061 0.000 1.155 439 Y CA 2.010 60.108 58.100 -0.004 0.000 1.164 439 Y CB -0.344 38.192 38.460 0.128 0.000 0.978 439 Y HN -0.033 nan 8.280 nan 0.000 0.513 440 T N -0.964 113.704 114.554 0.191 0.000 2.674 440 T HA -0.189 4.161 4.350 0.000 0.000 0.265 440 T C 1.800 176.596 174.700 0.160 0.000 1.039 440 T CA 2.137 64.321 62.100 0.140 0.000 1.150 440 T CB -0.739 68.196 68.868 0.112 0.000 0.864 440 T HN 0.359 nan 8.240 nan 0.000 0.427 441 T N 1.803 116.447 114.554 0.149 0.000 2.737 441 T HA 0.092 4.442 4.350 0.000 0.000 0.265 441 T C 2.036 176.740 174.700 0.006 0.000 1.038 441 T CA 0.820 63.075 62.100 0.257 0.000 1.144 441 T CB -0.391 68.625 68.868 0.246 0.000 0.866 441 T HN 0.275 nan 8.240 nan 0.000 0.434 442 I N 1.002 121.423 120.570 -0.249 0.000 2.315 442 I HA -0.158 4.012 4.170 0.000 0.000 0.248 442 I C 2.698 178.638 176.117 -0.295 0.000 1.117 442 I CA 1.014 62.038 61.300 -0.459 0.000 1.404 442 I CB -0.556 36.976 38.000 -0.781 0.000 1.071 442 I HN 0.224 nan 8.210 nan 0.000 0.419 443 T N 0.695 115.062 114.554 -0.313 0.000 2.652 443 T HA -0.209 4.141 4.350 0.000 0.000 0.267 443 T C 2.076 176.654 174.700 -0.204 0.000 1.039 443 T CA 1.693 63.615 62.100 -0.296 0.000 1.153 443 T CB -0.349 68.240 68.868 -0.466 0.000 0.863 443 T HN 0.483 nan 8.240 nan 0.000 0.428 444 A N 1.386 124.097 122.820 -0.182 0.000 1.877 444 A HA 0.144 4.464 4.320 0.000 0.000 0.216 444 A C 2.655 180.055 177.584 -0.306 0.000 1.186 444 A CA 1.954 53.807 52.037 -0.307 0.000 0.620 444 A CB -1.212 17.467 19.000 -0.534 0.000 0.822 444 A HN 0.511 nan 8.150 nan 0.000 0.443 445 A N -0.890 121.801 122.820 -0.215 0.000 1.873 445 A HA -0.273 4.047 4.320 0.000 0.000 0.218 445 A C 2.171 179.725 177.584 -0.050 0.000 1.193 445 A CA 2.366 54.344 52.037 -0.098 0.000 0.629 445 A CB -0.671 18.333 19.000 0.007 0.000 0.826 445 A HN 0.533 nan 8.150 nan 0.000 0.447 446 Q N -0.181 119.571 119.800 -0.080 0.000 2.096 446 Q HA -0.094 4.246 4.340 0.000 0.000 0.204 446 Q C 2.019 177.958 176.000 -0.101 0.000 0.982 446 Q CA 2.322 58.076 55.803 -0.082 0.000 0.850 446 Q CB -0.734 27.936 28.738 -0.112 0.000 0.901 446 Q HN 0.591 nan 8.270 nan 0.000 0.422 447 A N -1.171 121.569 122.820 -0.134 0.000 2.076 447 A HA -0.150 4.170 4.320 0.000 0.000 0.220 447 A C 1.655 179.172 177.584 -0.113 0.000 1.160 447 A CA 1.454 53.408 52.037 -0.138 0.000 0.653 447 A CB -0.508 18.391 19.000 -0.168 0.000 0.801 447 A HN 0.527 nan 8.150 nan 0.000 0.455 448 C N -1.780 117.463 119.300 -0.095 0.000 2.647 448 C HA 0.312 4.773 4.460 0.000 0.000 0.296 448 C C 1.540 176.540 174.990 0.016 0.000 1.403 448 C CA -0.704 58.272 59.018 -0.070 0.000 1.781 448 C CB -2.362 25.300 27.740 -0.130 0.000 2.464 448 C HN 0.664 nan 8.230 nan 0.000 0.559 449 Y N 3.804 124.056 120.300 -0.081 0.000 2.151 449 Y HA -0.257 4.293 4.550 0.000 0.000 0.284 449 Y C 2.148 178.060 175.900 0.021 0.000 1.166 449 Y CA 2.527 60.606 58.100 -0.036 0.000 1.163 449 Y CB -0.125 38.261 38.460 -0.122 0.000 0.974 449 Y HN 0.516 nan 8.280 nan 0.000 0.511 450 D N -0.697 119.662 120.400 -0.067 0.000 2.378 450 D HA -0.143 4.497 4.640 0.000 0.000 0.222 450 D C 1.420 177.682 176.300 -0.063 0.000 0.980 450 D CA 1.055 54.987 54.000 -0.112 0.000 0.907 450 D CB -0.384 40.399 40.800 -0.027 0.000 0.899 450 D HN 0.453 nan 8.370 nan 0.000 0.527 451 R N -1.013 119.468 120.500 -0.031 0.000 2.531 451 R HA 0.285 4.625 4.340 0.000 0.000 0.316 451 R C 0.014 176.333 176.300 0.031 0.000 0.955 451 R CA -0.641 55.471 56.100 0.020 0.000 1.120 451 R CB 0.805 31.104 30.300 -0.002 0.000 1.361 451 R HN 0.050 nan 8.270 nan 0.000 0.534 452 I N 1.212 121.807 120.570 0.043 0.000 2.556 452 I HA 0.021 4.192 4.170 0.000 0.000 0.284 452 I C 0.900 177.060 176.117 0.072 0.000 1.114 452 I CA 0.424 61.777 61.300 0.089 0.000 1.418 452 I CB 0.652 38.772 38.000 0.200 0.000 1.394 452 I HN 0.074 nan 8.210 nan 0.000 0.552 453 I N 6.825 127.333 120.570 -0.103 0.000 3.194 453 I HA 0.167 4.338 4.170 0.000 0.000 0.271 453 I C -0.599 175.341 176.117 -0.295 0.000 1.150 453 I CA -0.127 60.932 61.300 -0.402 0.000 1.440 453 I CB 0.129 37.663 38.000 -0.776 0.000 1.276 453 I HN 0.518 nan 8.210 nan 0.000 0.457 454 Y N 0.593 120.699 120.300 -0.324 0.000 2.474 454 Y HA 0.480 5.030 4.550 0.000 0.000 0.326 454 Y C -1.539 174.308 175.900 -0.088 0.000 1.160 454 Y CA -1.566 56.307 58.100 -0.377 0.000 1.056 454 Y CB 1.486 39.465 38.460 -0.800 0.000 1.330 454 Y HN -0.064 nan 8.280 nan 0.000 0.447 455 C N 3.925 122.923 119.300 -0.503 0.000 2.507 455 C HA 0.643 5.103 4.460 0.000 0.000 0.319 455 C C -1.190 173.455 174.990 -0.574 0.000 1.208 455 C CA -0.620 58.261 59.018 -0.228 0.000 1.619 455 C CB 1.387 29.260 27.740 0.222 0.000 2.230 455 C HN 0.765 nan 8.230 nan 0.000 0.492 456 D N 1.049 121.337 120.400 -0.186 0.000 2.336 456 D HA 0.401 5.041 4.640 0.000 0.000 0.248 456 D C 0.738 177.110 176.300 0.121 0.000 1.326 456 D CA 0.330 54.292 54.000 -0.063 0.000 0.973 456 D CB 0.983 41.835 40.800 0.087 0.000 1.255 456 D HN 0.780 nan 8.370 nan 0.000 0.558 457 T N 2.221 116.855 114.554 0.132 0.000 13.179 457 T HA -0.321 4.029 4.350 0.000 0.000 0.419 457 T C 0.798 175.552 174.700 0.089 0.000 1.441 457 T CA 2.009 64.188 62.100 0.131 0.000 2.363 457 T CB -1.091 67.854 68.868 0.127 0.000 2.812 457 T HN 0.634 nan 8.240 nan 0.000 0.639 458 D N 2.146 122.593 120.400 0.079 0.000 2.469 458 D HA 0.333 4.973 4.640 0.000 0.000 0.215 458 D C 0.335 176.745 176.300 0.183 0.000 1.154 458 D CA 0.566 54.568 54.000 0.002 0.000 0.832 458 D CB 0.099 40.828 40.800 -0.119 0.000 1.008 458 D HN 0.756 nan 8.370 nan 0.000 0.506 459 S N -0.403 115.510 115.700 0.355 0.000 2.548 459 S HA 0.724 5.194 4.470 0.000 0.000 0.286 459 S C -0.677 174.252 174.600 0.549 0.000 1.098 459 S CA -0.886 57.630 58.200 0.528 0.000 0.930 459 S CB 1.924 65.397 63.200 0.455 0.000 1.070 459 S HN 0.115 nan 8.310 nan 0.000 0.480 460 I N 2.247 123.163 120.570 0.577 0.000 2.465 460 I HA 0.402 4.572 4.170 0.000 0.000 0.291 460 I C -0.512 175.917 176.117 0.520 0.000 1.014 460 I CA -0.637 60.911 61.300 0.414 0.000 1.093 460 I CB 1.838 39.897 38.000 0.098 0.000 1.267 460 I HN 0.715 nan 8.210 nan 0.000 0.431 461 H N 6.879 126.073 119.070 0.207 0.000 2.511 461 H HA 0.563 5.119 4.556 0.000 0.000 0.328 461 H C -0.955 174.425 175.328 0.087 0.000 1.044 461 H CA -0.792 55.371 56.048 0.192 0.000 1.212 461 H CB 2.017 31.879 29.762 0.167 0.000 1.428 461 H HN 0.270 nan 8.280 nan 0.000 0.483 462 L N 1.933 123.260 121.223 0.175 0.000 2.333 462 L HA 0.297 4.637 4.340 0.000 0.000 0.269 462 L C 0.451 177.301 176.870 -0.033 0.000 1.010 462 L CA -0.825 54.050 54.840 0.057 0.000 0.818 462 L CB 2.319 44.439 42.059 0.101 0.000 1.306 462 L HN 0.546 nan 8.230 nan 0.000 0.430 463 T N 1.407 115.923 114.554 -0.064 0.000 2.901 463 T HA 0.503 4.853 4.350 0.000 0.000 0.301 463 T C 0.304 174.972 174.700 -0.053 0.000 1.012 463 T CA 0.796 62.862 62.100 -0.057 0.000 1.135 463 T CB 1.061 69.942 68.868 0.022 0.000 0.936 463 T HN 0.958 nan 8.240 nan 0.000 0.539 464 G N 2.241 110.994 108.800 -0.079 0.000 2.710 464 G HA2 -0.130 3.830 3.960 0.000 0.000 0.668 464 G HA3 -0.130 3.830 3.960 0.000 0.000 0.668 464 G C 0.525 175.353 174.900 -0.120 0.000 1.320 464 G CA 0.088 45.144 45.100 -0.073 0.000 0.860 464 G HN 1.028 nan 8.290 nan 0.000 0.538 465 T N -2.833 111.665 114.554 -0.093 0.000 2.975 465 T HA 0.384 4.734 4.350 0.000 0.000 0.257 465 T C 0.428 175.072 174.700 -0.094 0.000 1.003 465 T CA 0.879 62.915 62.100 -0.107 0.000 0.932 465 T CB 0.445 69.256 68.868 -0.095 0.000 1.087 465 T HN 0.619 nan 8.240 nan 0.000 0.512 466 E N 1.693 121.855 120.200 -0.064 0.000 2.301 466 E HA 0.394 4.744 4.350 0.000 0.000 0.275 466 E C -0.221 176.359 176.600 -0.034 0.000 1.030 466 E CA -0.535 55.836 56.400 -0.048 0.000 0.852 466 E CB 1.679 31.360 29.700 -0.032 0.000 1.060 466 E HN 0.471 nan 8.360 nan 0.000 0.401 467 I N 4.169 124.727 120.570 -0.021 0.000 2.517 467 I HA 0.043 4.213 4.170 0.000 0.000 0.285 467 I C -1.970 174.128 176.117 -0.032 0.000 1.106 467 I CA -1.658 59.658 61.300 0.027 0.000 1.402 467 I CB 0.101 38.133 38.000 0.053 0.000 1.399 467 I HN 0.075 nan 8.210 nan 0.000 0.535 468 P HA 0.124 nan 4.420 nan 0.000 0.276 468 P C -0.196 177.042 177.300 -0.103 0.000 1.230 468 P CA -0.190 62.852 63.100 -0.096 0.000 0.776 468 P CB 0.764 32.383 31.700 -0.135 0.000 0.888 469 D N 1.515 121.873 120.400 -0.071 0.000 2.126 469 D HA -0.196 4.444 4.640 0.000 0.000 0.190 469 D C 1.750 178.004 176.300 -0.078 0.000 1.001 469 D CA 1.930 55.895 54.000 -0.059 0.000 0.841 469 D CB -0.623 40.151 40.800 -0.043 0.000 0.949 469 D HN 0.245 nan 8.370 nan 0.000 0.446 470 V N 0.222 120.080 119.914 -0.094 0.000 2.527 470 V HA -0.245 3.876 4.120 0.000 0.000 0.255 470 V C 1.969 177.979 176.094 -0.140 0.000 1.081 470 V CA 1.934 64.170 62.300 -0.107 0.000 1.092 470 V CB -1.201 30.552 31.823 -0.117 0.000 0.673 470 V HN 0.476 nan 8.190 nan 0.000 0.470 471 I N -4.596 115.861 120.570 -0.188 0.000 4.154 471 I HA 0.300 4.470 4.170 0.000 0.000 0.334 471 I C 2.039 178.058 176.117 -0.162 0.000 1.371 471 I CA 0.056 61.211 61.300 -0.243 0.000 1.110 471 I CB -0.196 37.527 38.000 -0.462 0.000 1.085 471 I HN -0.058 nan 8.210 nan 0.000 0.398 472 K N 1.714 122.053 120.400 -0.102 0.000 2.074 472 K HA -0.185 4.135 4.320 0.000 0.000 0.209 472 K C 0.995 177.612 176.600 0.029 0.000 1.048 472 K CA 2.199 58.469 56.287 -0.028 0.000 0.926 472 K CB -0.198 32.294 32.500 -0.015 0.000 0.713 472 K HN 0.418 nan 8.250 nan 0.000 0.444 473 D N 0.376 120.788 120.400 0.021 0.000 2.348 473 D HA -0.062 4.578 4.640 0.000 0.000 0.216 473 D C 1.415 177.792 176.300 0.128 0.000 0.970 473 D CA 0.762 54.805 54.000 0.071 0.000 0.889 473 D CB 0.066 40.891 40.800 0.041 0.000 0.912 473 D HN 0.455 nan 8.370 nan 0.000 0.524 474 I N -2.899 117.710 120.570 0.065 0.000 3.927 474 I HA 0.212 4.383 4.170 0.000 0.000 0.332 474 I C -0.291 175.979 176.117 0.256 0.000 1.485 474 I CA -0.349 60.961 61.300 0.017 0.000 1.131 474 I CB 0.600 38.529 38.000 -0.118 0.000 1.092 474 I HN -0.387 nan 8.210 nan 0.000 0.410 475 V N 2.575 122.655 119.914 0.276 0.000 2.383 475 V HA 0.450 4.570 4.120 0.000 0.000 0.275 475 V C -0.635 175.673 176.094 0.357 0.000 1.036 475 V CA -0.018 62.481 62.300 0.331 0.000 0.889 475 V CB 1.148 33.108 31.823 0.228 0.000 0.985 475 V HN 0.314 nan 8.190 nan 0.000 0.459 476 D N 5.505 126.124 120.400 0.365 0.000 2.977 476 D HA 0.336 4.976 4.640 0.000 0.000 0.220 476 D C -2.301 174.099 176.300 0.167 0.000 1.267 476 D CA -1.352 52.760 54.000 0.187 0.000 0.884 476 D CB 3.452 44.243 40.800 -0.016 0.000 1.667 476 D HN 0.123 nan 8.370 nan 0.000 0.536 477 P HA -0.041 nan 4.420 nan 0.000 0.218 477 P C 0.686 178.019 177.300 0.054 0.000 1.148 477 P CA 1.390 64.544 63.100 0.090 0.000 0.822 477 P CB 0.588 32.323 31.700 0.058 0.000 0.784 478 K N -2.072 118.337 120.400 0.016 0.000 2.443 478 K HA 0.131 4.451 4.320 0.000 0.000 0.200 478 K C 0.490 177.067 176.600 -0.037 0.000 1.278 478 K CA -0.149 56.131 56.287 -0.011 0.000 0.925 478 K CB 0.369 32.854 32.500 -0.026 0.000 1.225 478 K HN -0.021 nan 8.250 nan 0.000 0.514 479 K N 2.148 122.490 120.400 -0.096 0.000 2.524 479 K HA -0.050 4.270 4.320 0.000 0.000 0.279 479 K C -0.152 176.439 176.600 -0.015 0.000 0.993 479 K CA -0.166 56.028 56.287 -0.155 0.000 1.030 479 K CB 0.300 32.485 32.500 -0.524 0.000 0.891 479 K HN -0.075 nan 8.250 nan 0.000 0.488 480 L N 2.651 123.863 121.223 -0.018 0.000 2.540 480 L HA 0.029 4.369 4.340 0.000 0.000 0.276 480 L C 1.208 178.141 176.870 0.104 0.000 1.212 480 L CA 1.917 56.757 54.840 0.001 0.000 0.893 480 L CB 0.060 42.069 42.059 -0.085 0.000 1.138 480 L HN 0.950 nan 8.230 nan 0.000 0.491 481 G N 2.384 111.202 108.800 0.030 0.000 2.284 481 G HA2 -0.330 3.630 3.960 0.000 0.000 0.247 481 G HA3 -0.330 3.630 3.960 0.000 0.000 0.247 481 G C 0.207 175.051 174.900 -0.095 0.000 1.012 481 G CA 0.294 45.375 45.100 -0.032 0.000 0.618 481 G HN 0.598 nan 8.290 nan 0.000 0.521 482 Y N -0.286 119.939 120.300 -0.124 0.000 2.299 482 Y HA 0.552 5.102 4.550 0.000 0.000 0.335 482 Y C 0.677 176.504 175.900 -0.120 0.000 1.287 482 Y CA -0.730 57.337 58.100 -0.054 0.000 1.424 482 Y CB 0.405 38.892 38.460 0.044 0.000 1.326 482 Y HN 0.202 nan 8.280 nan 0.000 0.567 483 W N 1.172 122.578 121.300 0.177 0.000 2.351 483 W HA 0.629 5.289 4.660 0.000 0.000 0.311 483 W C -0.476 176.213 176.519 0.284 0.000 1.168 483 W CA -0.546 56.912 57.345 0.188 0.000 1.200 483 W CB 0.802 30.315 29.460 0.088 0.000 1.221 483 W HN 0.513 nan 8.180 nan 0.000 0.519 484 A N 2.260 125.377 122.820 0.495 0.000 2.317 484 A HA 0.330 4.650 4.320 0.000 0.000 0.327 484 A C -1.062 176.780 177.584 0.430 0.000 1.178 484 A CA -0.783 51.487 52.037 0.387 0.000 0.817 484 A CB 0.433 19.563 19.000 0.217 0.000 1.189 484 A HN 0.617 nan 8.150 nan 0.000 0.489 485 H N 1.640 120.823 119.070 0.187 0.000 3.289 485 H HA 0.154 4.710 4.556 0.000 0.000 0.248 485 H C 0.925 176.176 175.328 -0.127 0.000 1.175 485 H CA 0.408 56.366 56.048 -0.149 0.000 1.496 485 H CB 0.378 30.076 29.762 -0.107 0.000 1.571 485 H HN 0.871 nan 8.280 nan 0.000 0.495 486 E N 3.299 123.460 120.200 -0.066 0.000 2.006 486 E HA -0.047 4.303 4.350 0.000 0.000 0.192 486 E C 0.058 176.529 176.600 -0.215 0.000 0.993 486 E CA 1.318 57.666 56.400 -0.086 0.000 0.808 486 E CB 0.280 29.980 29.700 -0.000 0.000 0.764 486 E HN 0.658 nan 8.360 nan 0.000 0.449 487 S N -2.635 112.920 115.700 -0.241 0.000 2.672 487 S HA 0.609 5.079 4.470 0.000 0.000 0.271 487 S C -1.009 173.525 174.600 -0.109 0.000 1.171 487 S CA -0.773 57.306 58.200 -0.202 0.000 0.817 487 S CB 1.760 64.928 63.200 -0.052 0.000 1.150 487 S HN -0.025 nan 8.310 nan 0.000 0.478 488 T N 2.148 116.694 114.554 -0.013 0.000 2.921 488 T HA 0.640 4.990 4.350 0.000 0.000 0.297 488 T C -1.167 173.613 174.700 0.134 0.000 1.013 488 T CA -0.536 61.578 62.100 0.023 0.000 0.990 488 T CB 0.588 69.501 68.868 0.076 0.000 1.023 488 T HN 0.677 nan 8.240 nan 0.000 0.447 489 F N 1.010 120.996 119.950 0.059 0.000 2.492 489 F HA 0.672 5.199 4.527 0.000 0.000 0.327 489 F C 1.243 176.966 175.800 -0.128 0.000 1.079 489 F CA -1.440 56.499 58.000 -0.102 0.000 0.967 489 F CB 1.306 40.261 39.000 -0.074 0.000 1.169 489 F HN 0.501 nan 8.300 nan 0.000 0.472 490 K N 1.861 122.094 120.400 -0.279 0.000 2.062 490 K HA 0.023 4.344 4.320 0.000 0.000 0.205 490 K C -0.150 176.496 176.600 0.077 0.000 1.051 490 K CA 1.218 57.369 56.287 -0.227 0.000 0.941 490 K CB 0.181 32.376 32.500 -0.509 0.000 0.719 490 K HN 0.954 nan 8.250 nan 0.000 0.440 491 R N -1.366 119.244 120.500 0.183 0.000 2.692 491 R HA 0.664 5.004 4.340 0.000 0.000 0.269 491 R C -1.779 174.698 176.300 0.295 0.000 1.030 491 R CA -0.923 55.314 56.100 0.228 0.000 0.882 491 R CB 1.656 31.925 30.300 -0.052 0.000 1.250 491 R HN 0.040 nan 8.270 nan 0.000 0.465 492 A N 1.206 124.171 122.820 0.241 0.000 2.594 492 A HA 0.783 5.104 4.320 0.000 0.000 0.291 492 A C -1.581 176.053 177.584 0.083 0.000 1.105 492 A CA -0.919 51.090 52.037 -0.046 0.000 0.694 492 A CB 2.349 20.935 19.000 -0.689 0.000 1.291 492 A HN 0.695 nan 8.150 nan 0.000 0.410 493 K N 0.928 121.204 120.400 -0.207 0.000 2.615 493 K HA 0.529 4.849 4.320 0.000 0.000 0.249 493 K C -2.293 174.202 176.600 -0.175 0.000 0.977 493 K CA -0.311 55.954 56.287 -0.037 0.000 0.833 493 K CB 1.155 33.682 32.500 0.044 0.000 1.208 493 K HN 0.642 nan 8.250 nan 0.000 0.443 494 Y N 4.340 124.651 120.300 0.018 0.000 2.331 494 Y HA 0.278 4.828 4.550 0.000 0.000 0.338 494 Y C 0.968 176.905 175.900 0.062 0.000 0.992 494 Y CA -0.705 57.402 58.100 0.012 0.000 1.121 494 Y CB 1.465 39.846 38.460 -0.132 0.000 1.184 494 Y HN 0.461 nan 8.280 nan 0.000 0.469 495 L N 3.128 124.475 121.223 0.207 0.000 2.354 495 L HA 0.274 4.614 4.340 0.000 0.000 0.212 495 L C 0.652 177.573 176.870 0.085 0.000 1.091 495 L CA 0.605 55.499 54.840 0.089 0.000 0.828 495 L CB 0.086 42.112 42.059 -0.055 0.000 0.973 495 L HN 0.722 nan 8.230 nan 0.000 0.461 496 R N -1.836 118.742 120.500 0.130 0.000 3.135 496 R HA 0.093 4.434 4.340 0.000 0.000 0.276 496 R C -1.339 175.079 176.300 0.196 0.000 0.925 496 R CA -0.891 55.283 56.100 0.122 0.000 0.809 496 R CB 0.193 30.542 30.300 0.082 0.000 1.511 496 R HN -0.177 nan 8.270 nan 0.000 0.486 497 Q N 1.765 121.687 119.800 0.205 0.000 2.398 497 Q HA -0.044 4.296 4.340 0.000 0.000 0.329 497 Q C -0.391 175.783 176.000 0.289 0.000 1.079 497 Q CA 1.394 57.373 55.803 0.293 0.000 1.041 497 Q CB 0.193 29.044 28.738 0.189 0.000 1.084 497 Q HN 0.564 nan 8.270 nan 0.000 0.386 498 K N -0.365 120.290 120.400 0.426 0.000 3.193 498 K HA -0.172 4.148 4.320 0.000 0.000 0.294 498 K C -0.645 176.044 176.600 0.148 0.000 1.185 498 K CA 1.131 57.606 56.287 0.312 0.000 0.866 498 K CB -1.935 30.696 32.500 0.218 0.000 1.227 498 K HN 0.616 nan 8.250 nan 0.000 0.467 499 T N 0.958 115.616 114.554 0.174 0.000 3.009 499 T HA 0.499 4.849 4.350 0.000 0.000 0.346 499 T C -0.773 174.044 174.700 0.196 0.000 1.092 499 T CA -0.727 61.448 62.100 0.125 0.000 1.080 499 T CB 0.162 69.093 68.868 0.104 0.000 1.037 499 T HN 0.306 nan 8.240 nan 0.000 0.487 500 Y N 1.088 121.336 120.300 -0.086 0.000 2.656 500 Y HA 0.807 5.357 4.550 0.000 0.000 0.334 500 Y C -1.742 173.659 175.900 -0.831 0.000 1.179 500 Y CA -2.103 55.723 58.100 -0.456 0.000 1.050 500 Y CB 1.016 38.928 38.460 -0.914 0.000 1.308 500 Y HN 0.514 nan 8.280 nan 0.000 0.456 501 I N -0.113 119.944 120.570 -0.855 0.000 2.730 501 I HA 0.796 4.966 4.170 0.000 0.000 0.298 501 I C -1.408 174.280 176.117 -0.715 0.000 1.089 501 I CA -1.114 59.575 61.300 -1.018 0.000 1.041 501 I CB 2.601 39.768 38.000 -1.388 0.000 1.235 501 I HN 0.778 nan 8.210 nan 0.000 0.423 502 Q N 2.406 121.859 119.800 -0.579 0.000 2.416 502 Q HA 0.407 4.747 4.340 0.000 0.000 0.281 502 Q C -1.789 174.186 176.000 -0.043 0.000 1.067 502 Q CA -0.864 54.738 55.803 -0.335 0.000 0.809 502 Q CB 2.946 31.458 28.738 -0.377 0.000 1.418 502 Q HN 0.565 nan 8.270 nan 0.000 0.411 503 D N 2.039 122.515 120.400 0.126 0.000 2.485 503 D HA 0.290 4.930 4.640 0.000 0.000 0.229 503 D C -0.547 175.721 176.300 -0.052 0.000 1.101 503 D CA -0.214 53.857 54.000 0.118 0.000 0.906 503 D CB 0.632 41.489 40.800 0.094 0.000 1.019 503 D HN 0.292 nan 8.370 nan 0.000 0.516 504 I N 2.268 122.813 120.570 -0.042 0.000 2.474 504 I HA 0.104 4.274 4.170 0.000 0.000 0.287 504 I C 0.455 176.483 176.117 -0.148 0.000 1.048 504 I CA -0.569 60.698 61.300 -0.055 0.000 1.383 504 I CB 0.010 38.014 38.000 0.007 0.000 1.412 504 I HN 0.210 nan 8.210 nan 0.000 0.531 505 Y N 5.672 125.932 120.300 -0.067 0.000 2.496 505 Y HA 0.189 4.739 4.550 0.000 0.000 0.334 505 Y C 0.568 176.458 175.900 -0.016 0.000 1.080 505 Y CA -0.006 58.009 58.100 -0.142 0.000 1.355 505 Y CB 0.549 38.861 38.460 -0.246 0.000 1.193 505 Y HN 0.356 nan 8.280 nan 0.000 0.523 506 M N 3.455 123.183 119.600 0.214 0.000 2.535 506 M HA 0.414 4.894 4.480 0.000 0.000 0.314 506 M C -0.866 175.550 176.300 0.194 0.000 1.153 506 M CA -1.301 54.097 55.300 0.162 0.000 0.924 506 M CB 2.046 34.711 32.600 0.108 0.000 1.710 506 M HN 0.447 nan 8.290 nan 0.000 0.451 507 K N 1.162 121.633 120.400 0.119 0.000 2.427 507 K HA 0.371 4.691 4.320 0.000 0.000 0.252 507 K C -1.216 175.415 176.600 0.051 0.000 0.931 507 K CA -0.287 56.053 56.287 0.089 0.000 0.793 507 K CB 1.785 34.329 32.500 0.074 0.000 1.211 507 K HN 0.667 nan 8.250 nan 0.000 0.426 508 E N 3.174 123.397 120.200 0.037 0.000 2.130 508 E HA 0.316 4.666 4.350 0.000 0.000 0.284 508 E C -1.136 175.473 176.600 0.014 0.000 1.018 508 E CA -0.638 55.776 56.400 0.023 0.000 0.817 508 E CB 0.876 30.587 29.700 0.019 0.000 1.078 508 E HN 0.357 nan 8.360 nan 0.000 0.396 509 V N 6.078 125.998 119.914 0.011 0.000 2.289 509 V HA 0.150 4.270 4.120 0.000 0.000 0.272 509 V C -0.894 175.201 176.094 0.003 0.000 1.026 509 V CA -0.711 61.592 62.300 0.005 0.000 0.807 509 V CB 0.931 32.757 31.823 0.004 0.000 1.044 509 V HN 0.896 nan 8.190 nan 0.000 0.443 510 D N 4.130 124.531 120.400 0.001 0.000 3.293 510 D HA -0.153 4.487 4.640 0.000 0.000 0.252 510 D C 1.241 177.542 176.300 0.001 0.000 1.073 510 D CA 1.189 55.189 54.000 0.000 0.000 0.957 510 D CB -0.934 39.865 40.800 -0.002 0.000 0.987 510 D HN 1.088 nan 8.370 nan 0.000 0.422 511 G N 1.183 109.985 108.800 0.003 0.000 3.246 511 G HA2 -0.424 3.536 3.960 0.000 0.000 0.227 511 G HA3 -0.424 3.536 3.960 0.000 0.000 0.227 511 G C 0.554 175.458 174.900 0.007 0.000 1.291 511 G CA 1.212 46.314 45.100 0.004 0.000 0.900 511 G HN 0.550 nan 8.290 nan 0.000 0.538 512 K N 0.073 120.476 120.400 0.006 0.000 2.168 512 K HA 0.613 4.933 4.320 0.000 0.000 0.258 512 K C -0.576 176.031 176.600 0.012 0.000 1.010 512 K CA -0.669 55.623 56.287 0.007 0.000 0.929 512 K CB 1.312 33.814 32.500 0.004 0.000 0.998 512 K HN 0.159 nan 8.250 nan 0.000 0.479 513 L N 2.489 123.721 121.223 0.015 0.000 2.313 513 L HA 0.328 4.668 4.340 0.000 0.000 0.283 513 L C -0.785 176.097 176.870 0.020 0.000 1.013 513 L CA -0.439 54.415 54.840 0.023 0.000 0.816 513 L CB 1.564 43.641 42.059 0.029 0.000 1.236 513 L HN 0.485 nan 8.230 nan 0.000 0.419 514 V N 0.743 120.671 119.914 0.023 0.000 3.155 514 V HA 0.679 4.800 4.120 0.000 0.000 0.313 514 V C -0.375 175.732 176.094 0.021 0.000 1.162 514 V CA -1.152 61.157 62.300 0.015 0.000 1.048 514 V CB 1.651 33.477 31.823 0.005 0.000 1.092 514 V HN 0.613 nan 8.190 nan 0.000 0.447 515 E N 1.022 121.222 120.200 0.001 0.000 2.324 515 E HA 0.559 4.910 4.350 0.000 0.000 0.271 515 E C 0.304 176.902 176.600 -0.004 0.000 1.028 515 E CA 0.912 57.307 56.400 -0.008 0.000 0.890 515 E CB 0.864 30.527 29.700 -0.062 0.000 1.004 515 E HN 1.086 nan 8.360 nan 0.000 0.431 516 G N 1.101 109.928 108.800 0.045 0.000 2.644 516 G HA2 0.506 4.466 3.960 0.000 0.000 0.307 516 G HA3 0.506 4.466 3.960 0.000 0.000 0.307 516 G C -0.501 174.409 174.900 0.016 0.000 1.250 516 G CA -0.619 44.514 45.100 0.055 0.000 0.996 516 G HN 0.514 nan 8.290 nan 0.000 0.489 517 S N -0.480 115.206 115.700 -0.024 0.000 2.707 517 S HA 0.504 4.974 4.470 0.000 0.000 0.276 517 S C -1.788 172.593 174.600 -0.365 0.000 1.179 517 S CA -1.047 57.074 58.200 -0.132 0.000 0.992 517 S CB 2.188 65.349 63.200 -0.066 0.000 1.030 517 S HN 0.179 nan 8.310 nan 0.000 0.554 518 P HA -0.007 nan 4.420 nan 0.000 0.220 518 P C 0.193 177.389 177.300 -0.173 0.000 1.148 518 P CA 1.120 63.753 63.100 -0.780 0.000 0.803 518 P CB -0.041 31.370 31.700 -0.482 0.000 0.782 519 D N -1.235 119.125 120.400 -0.065 0.000 2.269 519 D HA -0.036 4.604 4.640 0.000 0.000 0.220 519 D C 0.499 176.818 176.300 0.032 0.000 0.962 519 D CA 0.894 54.899 54.000 0.008 0.000 0.884 519 D CB -0.826 39.962 40.800 -0.020 0.000 1.023 519 D HN 0.179 nan 8.370 nan 0.000 0.484 520 D N 0.018 120.440 120.400 0.036 0.000 2.500 520 D HA 0.238 4.878 4.640 0.000 0.000 0.219 520 D C -1.078 175.303 176.300 0.135 0.000 1.137 520 D CA -0.609 53.412 54.000 0.034 0.000 0.946 520 D CB -0.394 40.414 40.800 0.013 0.000 1.022 520 D HN 0.119 nan 8.370 nan 0.000 0.518 521 Y N -0.421 119.868 120.300 -0.017 0.000 2.641 521 Y HA 0.455 5.006 4.550 0.000 0.000 0.333 521 Y C -0.108 175.823 175.900 0.052 0.000 1.174 521 Y CA -0.593 57.530 58.100 0.040 0.000 1.057 521 Y CB 0.941 39.470 38.460 0.116 0.000 1.322 521 Y HN -0.011 nan 8.280 nan 0.000 0.457 522 T N -3.005 111.603 114.554 0.090 0.000 2.992 522 T HA 0.366 4.716 4.350 0.000 0.000 0.255 522 T C -0.383 174.395 174.700 0.131 0.000 0.938 522 T CA 0.293 62.380 62.100 -0.022 0.000 0.895 522 T CB 0.485 69.346 68.868 -0.012 0.000 1.221 522 T HN 0.628 nan 8.240 nan 0.000 0.512 523 D N 0.414 120.976 120.400 0.271 0.000 2.559 523 D HA 0.504 5.144 4.640 0.000 0.000 0.250 523 D C -1.211 175.219 176.300 0.217 0.000 1.135 523 D CA -0.610 53.515 54.000 0.209 0.000 0.955 523 D CB 2.456 43.327 40.800 0.117 0.000 1.442 523 D HN 0.019 nan 8.370 nan 0.000 0.471 524 I N 1.419 122.061 120.570 0.119 0.000 2.410 524 I HA 0.190 4.360 4.170 0.000 0.000 0.286 524 I C 0.217 176.370 176.117 0.060 0.000 1.009 524 I CA -0.534 60.792 61.300 0.044 0.000 1.111 524 I CB 1.421 39.423 38.000 0.003 0.000 1.262 524 I HN 0.111 nan 8.210 nan 0.000 0.443 525 K N 6.498 126.927 120.400 0.048 0.000 2.248 525 K HA 0.270 4.590 4.320 0.000 0.000 0.281 525 K C -1.074 175.582 176.600 0.093 0.000 1.054 525 K CA -0.411 55.913 56.287 0.061 0.000 0.903 525 K CB 0.866 33.382 32.500 0.027 0.000 1.077 525 K HN 0.330 nan 8.250 nan 0.000 0.474 526 F N 3.403 123.324 119.950 -0.048 0.000 2.411 526 F HA 0.263 4.790 4.527 0.000 0.000 0.355 526 F C -0.374 175.355 175.800 -0.118 0.000 1.117 526 F CA -0.100 57.855 58.000 -0.075 0.000 1.139 526 F CB 1.316 40.281 39.000 -0.058 0.000 1.120 526 F HN 0.355 nan 8.300 nan 0.000 0.493 527 S N 5.283 120.543 115.700 -0.733 0.000 2.502 527 S HA 0.797 5.267 4.470 0.000 0.000 0.304 527 S C -1.511 172.520 174.600 -0.949 0.000 1.097 527 S CA -0.565 57.246 58.200 -0.648 0.000 1.045 527 S CB 1.108 64.107 63.200 -0.334 0.000 1.019 527 S HN 0.459 nan 8.310 nan 0.000 0.481 528 V N 5.682 125.118 119.914 -0.796 0.000 2.495 528 V HA 0.636 4.756 4.120 0.000 0.000 0.298 528 V C -0.760 174.960 176.094 -0.623 0.000 1.031 528 V CA -0.870 60.941 62.300 -0.815 0.000 0.871 528 V CB 1.949 33.376 31.823 -0.660 0.000 0.988 528 V HN 0.713 nan 8.190 nan 0.000 0.432 529 K N 2.988 122.926 120.400 -0.769 0.000 2.502 529 K HA 0.684 5.005 4.320 0.000 0.000 0.254 529 K C -1.191 175.199 176.600 -0.349 0.000 0.947 529 K CA -0.232 55.687 56.287 -0.613 0.000 0.834 529 K CB 1.798 33.707 32.500 -0.985 0.000 1.112 529 K HN 0.778 nan 8.250 nan 0.000 0.427 530 C N 1.833 121.048 119.300 -0.142 0.000 2.989 530 C HA 0.576 5.036 4.460 0.000 0.000 0.397 530 C C -0.454 174.569 174.990 0.054 0.000 1.022 530 C CA -0.643 58.391 59.018 0.028 0.000 1.232 530 C CB 0.606 28.441 27.740 0.158 0.000 1.638 530 C HN 0.934 nan 8.230 nan 0.000 0.534 531 A N 3.752 126.631 122.820 0.098 0.000 2.524 531 A HA 0.490 4.810 4.320 0.000 0.000 0.250 531 A C 1.547 179.213 177.584 0.137 0.000 1.078 531 A CA 1.293 53.388 52.037 0.097 0.000 0.761 531 A CB -0.467 18.598 19.000 0.109 0.000 1.012 531 A HN 2.802 nan 8.150 nan 0.000 0.500 532 G N 1.536 110.347 108.800 0.018 0.000 2.225 532 G HA2 -0.263 3.697 3.960 0.000 0.000 0.254 532 G HA3 -0.263 3.697 3.960 0.000 0.000 0.254 532 G C 0.411 175.011 174.900 -0.501 0.000 0.988 532 G CA 0.436 45.491 45.100 -0.074 0.000 0.625 532 G HN 1.068 nan 8.290 nan 0.000 0.527 533 M N 3.269 122.562 119.600 -0.512 0.000 2.184 533 M HA 0.467 4.947 4.480 0.000 0.000 0.351 533 M C 1.361 177.443 176.300 -0.363 0.000 1.395 533 M CA 0.446 55.325 55.300 -0.701 0.000 1.117 533 M CB 0.535 32.972 32.600 -0.271 0.000 1.708 533 M HN 0.489 nan 8.290 nan 0.000 0.468 534 T N 0.663 115.012 114.554 -0.342 0.000 2.788 534 T HA 0.142 4.492 4.350 0.000 0.000 0.287 534 T C 0.685 175.316 174.700 -0.115 0.000 1.007 534 T CA -0.628 61.363 62.100 -0.181 0.000 1.005 534 T CB 0.620 69.404 68.868 -0.141 0.000 1.012 534 T HN 0.659 nan 8.240 nan 0.000 0.530 535 D N -0.192 120.161 120.400 -0.078 0.000 2.144 535 D HA -0.064 4.577 4.640 0.000 0.000 0.199 535 D C 1.959 178.243 176.300 -0.026 0.000 0.984 535 D CA 1.220 55.188 54.000 -0.052 0.000 0.834 535 D CB -0.150 40.627 40.800 -0.039 0.000 0.955 535 D HN 0.648 nan 8.370 nan 0.000 0.465 536 K N 0.182 120.570 120.400 -0.019 0.000 2.057 536 K HA -0.056 4.264 4.320 0.000 0.000 0.207 536 K C 2.158 178.783 176.600 0.041 0.000 1.049 536 K CA 0.714 57.007 56.287 0.010 0.000 0.931 536 K CB -0.068 32.437 32.500 0.007 0.000 0.714 536 K HN 0.120 nan 8.250 nan 0.000 0.440 537 I N 0.834 121.427 120.570 0.039 0.000 2.439 537 I HA -0.228 3.942 4.170 0.000 0.000 0.251 537 I C 2.029 178.243 176.117 0.161 0.000 1.139 537 I CA 0.989 62.367 61.300 0.130 0.000 1.438 537 I CB -0.086 37.996 38.000 0.135 0.000 1.085 537 I HN 0.096 nan 8.210 nan 0.000 0.427 538 K N 1.145 121.576 120.400 0.052 0.000 2.152 538 K HA -0.171 4.149 4.320 0.000 0.000 0.206 538 K C 1.926 178.564 176.600 0.064 0.000 1.048 538 K CA 1.242 57.532 56.287 0.005 0.000 0.933 538 K CB -0.074 32.376 32.500 -0.082 0.000 0.721 538 K HN 0.305 nan 8.250 nan 0.000 0.447 539 K N 0.532 120.980 120.400 0.081 0.000 2.362 539 K HA -0.079 4.241 4.320 0.000 0.000 0.200 539 K C 1.592 178.273 176.600 0.135 0.000 1.046 539 K CA 0.668 57.019 56.287 0.105 0.000 0.952 539 K CB 0.187 32.730 32.500 0.072 0.000 0.753 539 K HN 0.113 nan 8.250 nan 0.000 0.466 540 E N 0.642 120.952 120.200 0.183 0.000 2.299 540 E HA -0.024 4.326 4.350 0.000 0.000 0.193 540 E C 0.369 177.137 176.600 0.280 0.000 0.998 540 E CA 0.319 56.868 56.400 0.247 0.000 0.851 540 E CB 0.146 30.053 29.700 0.345 0.000 0.795 540 E HN -0.017 nan 8.360 nan 0.000 0.492 541 V N 2.767 122.801 119.914 0.199 0.000 2.572 541 V HA 0.053 4.173 4.120 0.000 0.000 0.291 541 V C 0.771 176.913 176.094 0.081 0.000 1.039 541 V CA 0.275 62.602 62.300 0.045 0.000 1.055 541 V CB 0.870 32.638 31.823 -0.091 0.000 0.969 541 V HN 0.228 nan 8.190 nan 0.000 0.482 542 T N 0.928 115.477 114.554 -0.008 0.000 2.888 542 T HA 0.503 4.854 4.350 0.000 0.000 0.288 542 T C 0.550 175.207 174.700 -0.071 0.000 1.063 542 T CA -0.522 61.474 62.100 -0.174 0.000 1.010 542 T CB 1.079 69.901 68.868 -0.076 0.000 1.214 542 T HN 0.164 nan 8.240 nan 0.000 0.533 543 F N 0.761 120.602 119.950 -0.181 0.000 2.269 543 F HA 0.063 4.590 4.527 0.000 0.000 0.301 543 F C 2.334 178.155 175.800 0.034 0.000 1.082 543 F CA 1.253 59.232 58.000 -0.035 0.000 1.360 543 F CB -0.147 38.811 39.000 -0.069 0.000 1.041 543 F HN 0.616 nan 8.300 nan 0.000 0.512 544 E N -0.255 120.055 120.200 0.183 0.000 2.122 544 E HA -0.128 4.222 4.350 0.000 0.000 0.190 544 E C 1.736 178.419 176.600 0.139 0.000 0.977 544 E CA 1.141 57.628 56.400 0.144 0.000 0.820 544 E CB -0.328 29.431 29.700 0.099 0.000 0.770 544 E HN 0.405 nan 8.360 nan 0.000 0.462 545 N N -0.138 118.653 118.700 0.152 0.000 2.353 545 N HA -0.077 4.663 4.740 0.000 0.000 0.185 545 N C -0.134 175.486 175.510 0.182 0.000 1.098 545 N CA -0.088 53.087 53.050 0.209 0.000 0.872 545 N CB -0.355 38.330 38.487 0.330 0.000 0.970 545 N HN 0.009 nan 8.380 nan 0.000 0.467 546 F N 2.580 122.476 119.950 -0.090 0.000 2.662 546 F HA 0.262 4.790 4.527 0.000 0.000 0.343 546 F C -0.112 175.637 175.800 -0.085 0.000 1.302 546 F CA -0.158 57.722 58.000 -0.200 0.000 1.142 546 F CB -0.213 38.625 39.000 -0.270 0.000 1.524 546 F HN -0.171 nan 8.300 nan 0.000 0.668 547 K N 2.807 123.050 120.400 -0.261 0.000 2.480 547 K HA 0.405 4.725 4.320 0.000 0.000 0.258 547 K C -1.083 175.390 176.600 -0.213 0.000 0.990 547 K CA -1.012 55.164 56.287 -0.185 0.000 0.857 547 K CB 2.083 34.568 32.500 -0.025 0.000 1.384 547 K HN -0.038 nan 8.250 nan 0.000 0.446 548 V N 1.541 121.356 119.914 -0.164 0.000 2.493 548 V HA 0.205 4.326 4.120 0.000 0.000 0.292 548 V C 1.378 177.430 176.094 -0.069 0.000 1.016 548 V CA 1.757 63.983 62.300 -0.123 0.000 1.097 548 V CB -0.024 31.745 31.823 -0.090 0.000 0.947 548 V HN 1.120 nan 8.190 nan 0.000 0.479 549 G N 4.928 113.689 108.800 -0.065 0.000 2.316 549 G HA2 -0.227 3.733 3.960 0.000 0.000 0.203 549 G HA3 -0.227 3.733 3.960 0.000 0.000 0.203 549 G C 0.143 175.029 174.900 -0.025 0.000 0.999 549 G CA -0.125 44.946 45.100 -0.049 0.000 0.649 549 G HN 0.748 nan 8.290 nan 0.000 0.489 550 F N 2.938 122.812 119.950 -0.127 0.000 2.604 550 F HA 0.483 5.010 4.527 0.000 0.000 0.393 550 F C 0.429 176.173 175.800 -0.093 0.000 1.043 550 F CA 1.107 59.060 58.000 -0.079 0.000 1.227 550 F CB 0.823 39.788 39.000 -0.058 0.000 1.016 550 F HN 0.206 nan 8.300 nan 0.000 0.556 551 S N 6.532 121.819 115.700 -0.688 0.000 2.575 551 S HA 0.681 5.151 4.470 0.000 0.000 0.278 551 S C -1.351 172.948 174.600 -0.503 0.000 1.139 551 S CA -0.887 57.034 58.200 -0.465 0.000 0.954 551 S CB 0.793 63.841 63.200 -0.253 0.000 1.054 551 S HN 0.673 nan 8.310 nan 0.000 0.483 552 R N 2.898 123.249 120.500 -0.249 0.000 2.574 552 R HA 0.317 4.657 4.340 0.000 0.000 0.288 552 R C -0.883 175.420 176.300 0.005 0.000 1.004 552 R CA -0.700 55.329 56.100 -0.118 0.000 0.895 552 R CB 1.579 31.854 30.300 -0.042 0.000 1.191 552 R HN 0.674 nan 8.270 nan 0.000 0.444 553 K N 4.394 124.789 120.400 -0.009 0.000 2.518 553 K HA 0.223 4.543 4.320 0.000 0.000 0.244 553 K C 0.168 176.784 176.600 0.027 0.000 1.232 553 K CA 0.124 56.421 56.287 0.017 0.000 1.189 553 K CB 0.034 32.534 32.500 -0.001 0.000 1.737 553 K HN 0.552 nan 8.250 nan 0.000 0.333 554 M N 0.430 120.058 119.600 0.047 0.000 3.859 554 M HA 0.240 4.720 4.480 0.000 0.000 0.494 554 M C -0.995 175.323 176.300 0.030 0.000 1.804 554 M CA -0.653 54.669 55.300 0.036 0.000 0.670 554 M CB 0.444 33.064 32.600 0.033 0.000 1.466 554 M HN -0.070 nan 8.290 nan 0.000 0.548 555 K N 2.724 123.149 120.400 0.041 0.000 2.293 555 K HA 0.561 4.881 4.320 0.000 0.000 0.267 555 K C -2.761 173.848 176.600 0.015 0.000 1.010 555 K CA -1.437 54.858 56.287 0.012 0.000 0.875 555 K CB 1.520 34.038 32.500 0.031 0.000 1.106 555 K HN -0.018 nan 8.250 nan 0.000 0.450 556 P HA -0.023 nan 4.420 nan 0.000 0.267 556 P C -1.409 175.897 177.300 0.010 0.000 1.209 556 P CA 0.084 63.186 63.100 0.002 0.000 0.763 556 P CB 0.390 32.080 31.700 -0.016 0.000 0.816 557 K N 4.667 125.081 120.400 0.024 0.000 2.207 557 K HA 0.668 4.988 4.320 0.000 0.000 0.255 557 K C -2.840 173.782 176.600 0.037 0.000 0.941 557 K CA -2.490 53.814 56.287 0.029 0.000 0.825 557 K CB 1.461 33.982 32.500 0.035 0.000 1.119 557 K HN 0.141 nan 8.250 nan 0.000 0.430 558 P HA 0.139 nan 4.420 nan 0.000 0.290 558 P C -0.957 176.370 177.300 0.045 0.000 1.276 558 P CA -0.611 62.523 63.100 0.057 0.000 0.808 558 P CB 1.377 33.113 31.700 0.059 0.000 0.966 559 V N 4.158 124.096 119.914 0.041 0.000 2.444 559 V HA 0.191 4.311 4.120 0.000 0.000 0.294 559 V C 0.252 176.344 176.094 -0.003 0.000 1.022 559 V CA -0.692 61.623 62.300 0.024 0.000 0.850 559 V CB 1.584 33.419 31.823 0.021 0.000 0.992 559 V HN 0.449 nan 8.190 nan 0.000 0.426 560 Q N 3.832 123.632 119.800 -0.001 0.000 2.297 560 Q HA 0.421 4.761 4.340 0.000 0.000 0.267 560 Q C -0.212 175.748 176.000 -0.067 0.000 1.006 560 Q CA 0.108 55.886 55.803 -0.042 0.000 0.896 560 Q CB 1.694 30.431 28.738 -0.002 0.000 1.186 560 Q HN 0.789 nan 8.270 nan 0.000 0.392 561 V N -0.110 119.738 119.914 -0.111 0.000 3.078 561 V HA 0.595 4.715 4.120 0.000 0.000 0.311 561 V C -2.724 173.294 176.094 -0.127 0.000 1.138 561 V CA -3.118 59.127 62.300 -0.092 0.000 1.007 561 V CB 1.841 33.630 31.823 -0.057 0.000 1.045 561 V HN 0.432 nan 8.190 nan 0.000 0.432 562 P HA 0.299 nan 4.420 nan 0.000 0.253 562 P C 0.905 178.147 177.300 -0.096 0.000 1.170 562 P CA 2.017 65.065 63.100 -0.085 0.000 0.806 562 P CB 0.121 31.794 31.700 -0.046 0.000 0.775 563 G N 2.202 110.911 108.800 -0.153 0.000 2.796 563 G HA2 0.071 4.031 3.960 0.000 0.000 0.198 563 G HA3 0.071 4.031 3.960 0.000 0.000 0.198 563 G C 0.325 174.914 174.900 -0.518 0.000 1.062 563 G CA 0.166 45.165 45.100 -0.168 0.000 0.752 563 G HN 0.866 nan 8.290 nan 0.000 0.487 564 G N -1.354 106.994 108.800 -0.753 0.000 2.539 564 G HA2 0.572 4.532 3.960 0.000 0.000 0.138 564 G HA3 0.572 4.532 3.960 0.000 0.000 0.138 564 G C -1.563 172.836 174.900 -0.835 0.000 1.148 564 G CA 0.661 44.863 45.100 -1.497 0.000 1.057 564 G HN 1.283 nan 8.290 nan 0.000 0.511 565 V N 0.252 119.682 119.914 -0.807 0.000 2.680 565 V HA 0.766 4.886 4.120 0.000 0.000 0.309 565 V C -0.371 175.716 176.094 -0.013 0.000 1.052 565 V CA -0.702 61.427 62.300 -0.284 0.000 0.908 565 V CB 1.563 33.250 31.823 -0.227 0.000 1.001 565 V HN 0.645 nan 8.190 nan 0.000 0.431 566 V N 4.694 124.645 119.914 0.060 0.000 2.680 566 V HA 0.496 4.616 4.120 0.000 0.000 0.309 566 V C -0.319 175.853 176.094 0.130 0.000 1.052 566 V CA -0.665 61.718 62.300 0.138 0.000 0.908 566 V CB 2.069 33.945 31.823 0.087 0.000 1.001 566 V HN 0.666 nan 8.190 nan 0.000 0.431 567 L N 4.375 125.680 121.223 0.137 0.000 2.305 567 L HA 0.598 4.938 4.340 0.000 0.000 0.281 567 L C -0.567 176.334 176.870 0.052 0.000 1.085 567 L CA -0.332 54.555 54.840 0.079 0.000 0.813 567 L CB 1.427 43.510 42.059 0.040 0.000 1.157 567 L HN 0.352 nan 8.230 nan 0.000 0.436 568 V N 1.880 121.819 119.914 0.041 0.000 2.735 568 V HA 0.266 4.386 4.120 0.000 0.000 0.310 568 V C -0.349 175.762 176.094 0.028 0.000 1.061 568 V CA -0.991 61.329 62.300 0.033 0.000 0.913 568 V CB 2.283 34.125 31.823 0.031 0.000 1.005 568 V HN 0.609 nan 8.190 nan 0.000 0.428 569 D N 2.735 123.150 120.400 0.025 0.000 2.455 569 D HA 0.253 4.894 4.640 0.000 0.000 0.241 569 D C -0.612 175.705 176.300 0.028 0.000 1.138 569 D CA 0.681 54.696 54.000 0.025 0.000 0.877 569 D CB 1.473 42.285 40.800 0.020 0.000 1.187 569 D HN 0.686 nan 8.370 nan 0.000 0.451 570 D N -0.228 120.194 120.400 0.038 0.000 2.601 570 D HA 0.216 4.856 4.640 0.000 0.000 0.230 570 D C -1.088 175.251 176.300 0.065 0.000 1.106 570 D CA -0.521 53.507 54.000 0.047 0.000 0.873 570 D CB 1.419 42.251 40.800 0.054 0.000 1.515 570 D HN -0.046 nan 8.370 nan 0.000 0.468 571 T N 2.695 117.282 114.554 0.054 0.000 2.779 571 T HA 0.250 4.600 4.350 0.000 0.000 0.296 571 T C -0.394 174.372 174.700 0.110 0.000 0.938 571 T CA -0.054 62.077 62.100 0.053 0.000 1.119 571 T CB -0.277 68.593 68.868 0.003 0.000 0.891 571 T HN 0.227 nan 8.240 nan 0.000 0.526 572 F N 3.484 123.426 119.950 -0.014 0.000 2.421 572 F HA 0.600 5.127 4.527 0.000 0.000 0.337 572 F C -0.072 175.729 175.800 0.002 0.000 1.105 572 F CA -0.473 57.532 58.000 0.008 0.000 1.049 572 F CB 1.298 40.319 39.000 0.035 0.000 1.139 572 F HN 0.441 nan 8.300 nan 0.000 0.479 573 T N 6.781 120.770 114.554 -0.942 0.000 2.952 573 T HA 0.446 4.796 4.350 0.000 0.000 0.305 573 T C -0.451 173.759 174.700 -0.817 0.000 1.064 573 T CA -0.578 61.109 62.100 -0.689 0.000 1.008 573 T CB 1.450 70.125 68.868 -0.321 0.000 1.078 573 T HN 0.469 nan 8.240 nan 0.000 0.459 574 I N 3.483 123.765 120.570 -0.479 0.000 2.406 574 I HA 0.186 4.356 4.170 0.000 0.000 0.293 574 I C 0.801 176.797 176.117 -0.201 0.000 1.101 574 I CA -0.456 60.667 61.300 -0.295 0.000 1.334 574 I CB 0.212 38.107 38.000 -0.176 0.000 1.421 574 I HN 0.246 nan 8.210 nan 0.000 0.513 575 K N 0.000 120.300 120.400 -0.166 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 -0.104 0.000 0.838 575 K CB 0.000 32.454 32.500 -0.076 0.000 1.064 575 K HN 0.000 nan 8.250 nan 0.000 0.543