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_I 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 0.000 176.277 176.300 -0.039 0.000 0.893 6 R CA 0.000 56.082 56.100 -0.029 0.000 0.921 6 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 7 K N 2.417 122.804 120.400 -0.023 0.000 2.126 7 K HA 0.524 4.844 4.320 0.000 0.000 0.257 7 K C 0.243 176.812 176.600 -0.052 0.000 1.007 7 K CA -0.233 56.018 56.287 -0.059 0.000 0.928 7 K CB 1.009 33.513 32.500 0.006 0.000 1.013 7 K HN 0.291 nan 8.250 nan 0.000 0.473 8 M N 2.042 121.518 119.600 -0.206 0.000 2.395 8 M HA 0.365 4.845 4.480 0.000 0.000 0.307 8 M C -1.471 174.712 176.300 -0.194 0.000 1.091 8 M CA -0.710 54.571 55.300 -0.030 0.000 0.919 8 M CB 1.556 34.143 32.600 -0.021 0.000 1.662 8 M HN 0.425 nan 8.290 nan 0.000 0.440 9 Y N -0.144 120.329 120.300 0.287 0.000 2.442 9 Y HA 0.459 5.009 4.550 0.000 0.000 0.344 9 Y C 0.002 176.066 175.900 0.274 0.000 0.976 9 Y CA -0.782 57.489 58.100 0.285 0.000 1.040 9 Y CB 2.325 40.992 38.460 0.346 0.000 1.228 9 Y HN 0.576 nan 8.280 nan 0.000 0.451 10 S N 2.411 118.296 115.700 0.309 0.000 2.475 10 S HA 0.661 5.131 4.470 0.000 0.000 0.281 10 S C -0.852 173.774 174.600 0.044 0.000 1.198 10 S CA -0.259 58.027 58.200 0.143 0.000 1.063 10 S CB -0.304 62.921 63.200 0.041 0.000 0.972 10 S HN 0.701 nan 8.310 nan 0.000 0.486 11 C N 3.576 122.738 119.300 -0.229 0.000 2.802 11 C HA 1.002 5.462 4.460 0.000 0.000 0.307 11 C C 0.112 174.700 174.990 -0.670 0.000 1.222 11 C CA -0.669 58.021 59.018 -0.547 0.000 1.580 11 C CB 0.883 27.971 27.740 -1.085 0.000 2.119 11 C HN 1.033 nan 8.230 nan 0.000 0.479 12 A N 1.185 123.752 122.820 -0.422 0.000 2.549 12 A HA 0.899 5.219 4.320 0.000 0.000 0.297 12 A C -1.364 176.188 177.584 -0.054 0.000 1.061 12 A CA -0.355 51.589 52.037 -0.155 0.000 0.690 12 A CB 0.891 19.837 19.000 -0.091 0.000 1.287 12 A HN 0.751 nan 8.150 nan 0.000 0.402 13 F N 0.681 120.652 119.950 0.035 0.000 2.523 13 F HA 0.576 5.103 4.527 0.000 0.000 0.329 13 F C 0.340 175.960 175.800 -0.300 0.000 1.061 13 F CA -0.790 57.089 58.000 -0.201 0.000 0.967 13 F CB 1.920 40.739 39.000 -0.302 0.000 1.218 13 F HN 0.443 nan 8.300 nan 0.000 0.480 14 E N 1.428 121.430 120.200 -0.330 0.000 2.210 14 E HA 0.355 4.705 4.350 0.000 0.000 0.266 14 E C -0.724 175.440 176.600 -0.728 0.000 0.883 14 E CA -0.388 55.644 56.400 -0.614 0.000 0.761 14 E CB 2.234 31.182 29.700 -1.253 0.000 1.156 14 E HN 0.706 nan 8.360 nan 0.000 0.412 15 T N -1.400 113.010 114.554 -0.240 0.000 2.887 15 T HA 0.608 4.958 4.350 0.000 0.000 0.292 15 T C 0.305 175.219 174.700 0.357 0.000 1.087 15 T CA -0.793 61.276 62.100 -0.052 0.000 1.009 15 T CB 1.387 70.034 68.868 -0.368 0.000 1.203 15 T HN 0.314 nan 8.240 nan 0.000 0.518 16 T N -0.838 113.906 114.554 0.316 0.000 2.849 16 T HA 0.450 4.800 4.350 0.000 0.000 0.284 16 T C 0.831 175.649 174.700 0.195 0.000 1.004 16 T CA -0.517 61.726 62.100 0.238 0.000 1.021 16 T CB 0.620 69.583 68.868 0.158 0.000 1.013 16 T HN 0.726 nan 8.240 nan 0.000 0.527 17 T N -0.764 113.874 114.554 0.140 0.000 3.092 17 T HA 0.240 4.590 4.350 0.000 0.000 0.258 17 T C 0.288 175.045 174.700 0.095 0.000 1.031 17 T CA -0.332 61.843 62.100 0.124 0.000 0.925 17 T CB -0.029 68.907 68.868 0.113 0.000 1.036 17 T HN 0.469 nan 8.240 nan 0.000 0.544 18 K N 1.305 121.755 120.400 0.083 0.000 2.201 18 K HA 0.440 4.760 4.320 0.000 0.000 0.278 18 K C 0.828 177.459 176.600 0.051 0.000 1.027 18 K CA -0.439 55.881 56.287 0.055 0.000 0.909 18 K CB 1.881 34.405 32.500 0.039 0.000 1.062 18 K HN -0.178 nan 8.250 nan 0.000 0.465 19 V N 2.718 122.654 119.914 0.035 0.000 2.332 19 V HA -0.284 3.836 4.120 0.000 0.000 0.248 19 V C 1.378 177.481 176.094 0.015 0.000 1.055 19 V CA 1.887 64.201 62.300 0.022 0.000 1.038 19 V CB -0.506 31.326 31.823 0.015 0.000 0.651 19 V HN 0.747 nan 8.190 nan 0.000 0.450 20 E N -0.235 119.975 120.200 0.017 0.000 2.250 20 E HA 0.003 4.353 4.350 0.000 0.000 0.192 20 E C 0.739 177.352 176.600 0.022 0.000 0.986 20 E CA 0.591 57.000 56.400 0.014 0.000 0.849 20 E CB -0.065 29.642 29.700 0.012 0.000 0.797 20 E HN 0.522 nan 8.360 nan 0.000 0.482 21 D N 0.238 120.658 120.400 0.033 0.000 2.412 21 D HA 0.139 4.779 4.640 0.000 0.000 0.276 21 D C -1.643 174.702 176.300 0.075 0.000 1.196 21 D CA -0.754 53.274 54.000 0.047 0.000 0.905 21 D CB 0.336 41.159 40.800 0.038 0.000 1.081 21 D HN 0.090 nan 8.370 nan 0.000 0.502 22 C N 6.200 125.551 119.300 0.086 0.000 2.271 22 C HA 0.835 5.295 4.460 0.000 0.000 0.323 22 C C -0.488 174.637 174.990 0.225 0.000 1.245 22 C CA -0.435 58.672 59.018 0.148 0.000 1.548 22 C CB -0.865 26.925 27.740 0.083 0.000 2.214 22 C HN 0.699 nan 8.230 nan 0.000 0.477 23 R N 3.889 124.551 120.500 0.270 0.000 2.692 23 R HA 0.623 4.963 4.340 0.000 0.000 0.269 23 R C -1.918 174.410 176.300 0.047 0.000 1.030 23 R CA -0.798 55.435 56.100 0.222 0.000 0.882 23 R CB 0.828 31.214 30.300 0.144 0.000 1.250 23 R HN 0.297 nan 8.270 nan 0.000 0.465 24 V N 3.141 122.951 119.914 -0.172 0.000 2.479 24 V HA 0.040 4.160 4.120 0.000 0.000 0.281 24 V C 0.759 176.796 176.094 -0.095 0.000 1.031 24 V CA 0.076 62.131 62.300 -0.408 0.000 1.038 24 V CB 0.327 31.694 31.823 -0.760 0.000 0.981 24 V HN 0.888 nan 8.190 nan 0.000 0.478 25 W N 3.956 125.181 121.300 -0.126 0.000 3.103 25 W HA 0.709 5.369 4.660 0.000 0.000 0.325 25 W C -0.054 176.479 176.519 0.024 0.000 1.170 25 W CA 0.256 57.588 57.345 -0.021 0.000 1.712 25 W CB 0.271 29.716 29.460 -0.025 0.000 1.068 25 W HN 0.601 nan 8.180 nan 0.000 0.592 26 A N 1.498 124.070 122.820 -0.412 0.000 2.566 26 A HA 0.612 4.933 4.320 0.000 0.000 0.297 26 A C -1.992 175.438 177.584 -0.257 0.000 1.059 26 A CA -0.665 51.137 52.037 -0.391 0.000 0.691 26 A CB 0.732 19.297 19.000 -0.724 0.000 1.282 26 A HN 0.387 nan 8.150 nan 0.000 0.401 27 Y N -0.265 119.924 120.300 -0.185 0.000 2.576 27 Y HA 0.919 5.469 4.550 0.000 0.000 0.346 27 Y C 0.006 175.819 175.900 -0.145 0.000 1.018 27 Y CA -0.967 57.076 58.100 -0.094 0.000 1.050 27 Y CB 1.450 39.837 38.460 -0.122 0.000 1.280 27 Y HN 1.297 nan 8.280 nan 0.000 0.474 28 G N 1.102 109.923 108.800 0.036 0.000 2.733 28 G HA2 0.547 4.507 3.960 0.000 0.000 0.297 28 G HA3 0.547 4.507 3.960 0.000 0.000 0.297 28 G C -2.470 172.470 174.900 0.066 0.000 1.422 28 G CA -0.946 44.092 45.100 -0.102 0.000 0.942 28 G HN 1.102 nan 8.290 nan 0.000 0.510 29 Y N -0.836 119.466 120.300 0.003 0.000 2.534 29 Y HA 0.851 5.401 4.550 0.000 0.000 0.345 29 Y C -0.833 175.135 175.900 0.114 0.000 1.031 29 Y CA -2.012 56.091 58.100 0.005 0.000 1.022 29 Y CB 2.155 40.498 38.460 -0.194 0.000 1.292 29 Y HN 0.662 nan 8.280 nan 0.000 0.459 30 M N 3.990 123.855 119.600 0.441 0.000 2.326 30 M HA 0.391 4.871 4.480 0.000 0.000 0.292 30 M C -1.429 175.145 176.300 0.455 0.000 1.081 30 M CA -0.761 54.773 55.300 0.391 0.000 0.919 30 M CB 1.665 34.343 32.600 0.129 0.000 1.634 30 M HN 0.906 nan 8.290 nan 0.000 0.451 31 N N 4.313 123.240 118.700 0.379 0.000 2.434 31 N HA 0.044 4.784 4.740 0.000 0.000 0.268 31 N C 0.675 176.234 175.510 0.083 0.000 1.256 31 N CA 0.503 53.517 53.050 -0.060 0.000 0.914 31 N CB 0.348 38.816 38.487 -0.031 0.000 1.088 31 N HN 0.818 nan 8.380 nan 0.000 0.478 32 I N 2.912 123.482 120.570 -0.001 0.000 2.335 32 I HA -0.246 3.924 4.170 0.000 0.000 0.251 32 I C 1.548 177.735 176.117 0.118 0.000 1.129 32 I CA 1.257 62.636 61.300 0.131 0.000 1.402 32 I CB 0.040 38.074 38.000 0.056 0.000 1.069 32 I HN 0.622 nan 8.210 nan 0.000 0.424 33 E N -0.544 119.632 120.200 -0.040 0.000 2.400 33 E HA -0.067 4.283 4.350 0.000 0.000 0.195 33 E C 0.054 176.568 176.600 -0.144 0.000 1.012 33 E CA 0.256 56.595 56.400 -0.101 0.000 0.875 33 E CB 0.273 29.910 29.700 -0.106 0.000 0.859 33 E HN 0.205 nan 8.360 nan 0.000 0.498 34 D N -0.398 119.957 120.400 -0.076 0.000 2.364 34 D HA 0.088 4.728 4.640 0.000 0.000 0.251 34 D C -0.252 176.103 176.300 0.092 0.000 1.282 34 D CA -0.369 53.604 54.000 -0.045 0.000 0.927 34 D CB 0.080 40.884 40.800 0.007 0.000 1.267 34 D HN 0.055 nan 8.370 nan 0.000 0.531 35 H N 0.637 119.728 119.070 0.034 0.000 2.567 35 H HA -0.017 4.539 4.556 0.000 0.000 0.276 35 H C 1.791 177.160 175.328 0.068 0.000 1.016 35 H CA 0.787 56.857 56.048 0.036 0.000 1.186 35 H CB 0.513 30.272 29.762 -0.005 0.000 1.351 35 H HN 0.301 nan 8.280 nan 0.000 0.605 36 S N 0.137 115.952 115.700 0.193 0.000 2.528 36 S HA -0.081 4.390 4.470 0.000 0.000 0.219 36 S C 0.892 175.655 174.600 0.272 0.000 0.985 36 S CA -0.094 58.227 58.200 0.201 0.000 0.914 36 S CB 0.294 63.572 63.200 0.129 0.000 0.776 36 S HN 0.381 nan 8.310 nan 0.000 0.526 37 E N 0.945 121.301 120.200 0.260 0.000 1.986 37 E HA 0.355 4.705 4.350 0.000 0.000 0.264 37 E C -1.266 175.544 176.600 0.349 0.000 1.023 37 E CA -0.777 55.784 56.400 0.268 0.000 0.834 37 E CB 0.365 30.223 29.700 0.263 0.000 1.111 37 E HN 0.690 nan 8.360 nan 0.000 0.417 38 Y N 1.578 121.906 120.300 0.046 0.000 2.615 38 Y HA 0.698 5.248 4.550 0.000 0.000 0.341 38 Y C -1.485 174.208 175.900 -0.344 0.000 1.089 38 Y CA -1.394 56.631 58.100 -0.125 0.000 1.049 38 Y CB 1.400 39.789 38.460 -0.118 0.000 1.296 38 Y HN 0.126 nan 8.280 nan 0.000 0.470 39 K N 2.316 122.195 120.400 -0.867 0.000 2.525 39 K HA 0.657 4.977 4.320 0.000 0.000 0.254 39 K C -2.474 173.691 176.600 -0.724 0.000 0.934 39 K CA -0.414 55.328 56.287 -0.909 0.000 0.802 39 K CB 1.784 33.695 32.500 -0.982 0.000 1.295 39 K HN 0.872 nan 8.250 nan 0.000 0.433 40 I N 3.516 123.743 120.570 -0.572 0.000 2.439 40 I HA 0.592 4.763 4.170 0.000 0.000 0.285 40 I C -0.006 175.740 176.117 -0.618 0.000 1.021 40 I CA -0.689 60.223 61.300 -0.648 0.000 1.091 40 I CB 2.140 39.713 38.000 -0.711 0.000 1.242 40 I HN 0.801 nan 8.210 nan 0.000 0.439 41 G N 3.242 111.350 108.800 -1.153 0.000 2.730 41 G HA2 0.312 4.272 3.960 0.000 0.000 0.289 41 G HA3 0.312 4.272 3.960 0.000 0.000 0.289 41 G C -0.254 174.359 174.900 -0.479 0.000 1.341 41 G CA -0.517 44.157 45.100 -0.709 0.000 0.932 41 G HN 0.611 nan 8.290 nan 0.000 0.481 42 N N -1.486 117.189 118.700 -0.043 0.000 2.234 42 N HA 0.136 4.876 4.740 0.000 0.000 0.227 42 N C -0.069 175.553 175.510 0.186 0.000 1.151 42 N CA -0.103 53.007 53.050 0.100 0.000 0.865 42 N CB 1.128 39.717 38.487 0.170 0.000 1.066 42 N HN 0.383 nan 8.380 nan 0.000 0.515 43 S N 0.313 116.185 115.700 0.287 0.000 2.594 43 S HA 0.353 4.823 4.470 0.000 0.000 0.296 43 S C 0.446 175.157 174.600 0.184 0.000 1.124 43 S CA -0.795 57.540 58.200 0.226 0.000 1.011 43 S CB 1.004 64.326 63.200 0.203 0.000 1.016 43 S HN 0.098 nan 8.310 nan 0.000 0.485 44 L N 4.100 125.339 121.223 0.027 0.000 2.201 44 L HA 0.120 4.460 4.340 0.000 0.000 0.212 44 L C 1.693 178.472 176.870 -0.153 0.000 1.105 44 L CA 1.980 56.742 54.840 -0.131 0.000 0.775 44 L CB -0.528 41.407 42.059 -0.206 0.000 0.913 44 L HN 0.773 nan 8.230 nan 0.000 0.440 45 D N -0.457 119.934 120.400 -0.016 0.000 2.117 45 D HA -0.219 4.421 4.640 0.000 0.000 0.198 45 D C 1.892 178.176 176.300 -0.028 0.000 0.982 45 D CA 1.318 55.331 54.000 0.022 0.000 0.828 45 D CB 0.132 41.055 40.800 0.204 0.000 0.967 45 D HN 0.566 nan 8.370 nan 0.000 0.464 46 E N -0.283 119.939 120.200 0.036 0.000 2.110 46 E HA -0.169 4.182 4.350 0.000 0.000 0.193 46 E C 1.993 178.549 176.600 -0.074 0.000 0.988 46 E CA 0.471 56.905 56.400 0.056 0.000 0.804 46 E CB -0.062 29.754 29.700 0.193 0.000 0.745 46 E HN 0.157 nan 8.360 nan 0.000 0.458 47 F N 0.801 120.469 119.950 -0.470 0.000 2.060 47 F HA -0.202 4.325 4.527 0.000 0.000 0.295 47 F C 2.200 177.833 175.800 -0.278 0.000 1.120 47 F CA 1.301 58.928 58.000 -0.621 0.000 1.205 47 F CB -0.157 38.334 39.000 -0.848 0.000 0.986 47 F HN 0.021 nan 8.300 nan 0.000 0.470 48 M N 0.524 119.877 119.600 -0.413 0.000 2.267 48 M HA -0.132 4.348 4.480 0.000 0.000 0.263 48 M C 2.393 178.359 176.300 -0.557 0.000 1.063 48 M CA 1.451 56.302 55.300 -0.749 0.000 1.090 48 M CB -2.031 29.536 32.600 -1.720 0.000 1.392 48 M HN 0.366 nan 8.290 nan 0.000 0.422 49 A N -1.418 121.215 122.820 -0.311 0.000 1.930 49 A HA -0.193 4.127 4.320 0.000 0.000 0.217 49 A C 2.046 179.556 177.584 -0.123 0.000 1.175 49 A CA 1.184 53.155 52.037 -0.111 0.000 0.627 49 A CB -1.104 17.900 19.000 0.007 0.000 0.815 49 A HN 0.674 nan 8.150 nan 0.000 0.443 50 W N 0.740 121.820 121.300 -0.367 0.000 2.381 50 W HA -0.148 4.512 4.660 0.000 0.000 0.301 50 W C 1.816 178.018 176.519 -0.528 0.000 1.205 50 W CA 2.012 59.105 57.345 -0.421 0.000 1.285 50 W CB -0.390 28.783 29.460 -0.478 0.000 1.133 50 W HN 0.081 nan 8.180 nan 0.000 0.521 51 V N 1.814 121.293 119.914 -0.725 0.000 2.282 51 V HA -0.360 3.760 4.120 0.000 0.000 0.249 51 V C 2.328 178.047 176.094 -0.625 0.000 1.057 51 V CA 2.273 64.057 62.300 -0.861 0.000 1.032 51 V CB -1.134 30.304 31.823 -0.642 0.000 0.645 51 V HN 0.276 nan 8.190 nan 0.000 0.447 52 L N -0.941 120.042 121.223 -0.400 0.000 2.362 52 L HA -0.101 4.239 4.340 0.000 0.000 0.219 52 L C 2.391 179.117 176.870 -0.241 0.000 1.134 52 L CA 1.244 55.950 54.840 -0.223 0.000 0.807 52 L CB -0.549 41.487 42.059 -0.038 0.000 0.927 52 L HN 0.317 nan 8.230 nan 0.000 0.447 53 K N -0.177 120.011 120.400 -0.353 0.000 2.168 53 K HA 0.005 4.325 4.320 0.000 0.000 0.201 53 K C 2.039 178.406 176.600 -0.387 0.000 1.049 53 K CA 0.991 57.098 56.287 -0.300 0.000 0.974 53 K CB 0.109 32.473 32.500 -0.227 0.000 0.792 53 K HN 0.199 nan 8.250 nan 0.000 0.463 54 V N 0.160 119.667 119.914 -0.678 0.000 2.594 54 V HA -0.171 3.949 4.120 0.000 0.000 0.253 54 V C 0.522 176.381 176.094 -0.391 0.000 1.069 54 V CA 0.926 62.839 62.300 -0.644 0.000 1.082 54 V CB -1.130 29.998 31.823 -1.159 0.000 0.680 54 V HN 0.400 nan 8.190 nan 0.000 0.469 55 Q N -0.217 119.355 119.800 -0.381 0.000 2.439 55 Q HA -0.200 4.140 4.340 0.000 0.000 0.325 55 Q C 0.204 176.045 176.000 -0.265 0.000 1.372 55 Q CA 0.473 56.104 55.803 -0.288 0.000 0.909 55 Q CB -1.808 26.817 28.738 -0.188 0.000 1.167 55 Q HN 1.041 nan 8.270 nan 0.000 0.418 56 A N 0.240 122.883 122.820 -0.296 0.000 2.437 56 A HA 0.696 5.016 4.320 0.000 0.000 0.288 56 A C -1.026 176.459 177.584 -0.165 0.000 1.201 56 A CA -0.821 51.122 52.037 -0.156 0.000 0.795 56 A CB 1.244 20.241 19.000 -0.005 0.000 1.359 56 A HN 0.182 nan 8.150 nan 0.000 0.435 57 D N 1.447 121.833 120.400 -0.023 0.000 2.349 57 D HA 0.506 5.146 4.640 0.000 0.000 0.232 57 D C -0.743 175.588 176.300 0.051 0.000 1.071 57 D CA 0.236 54.220 54.000 -0.026 0.000 0.832 57 D CB 1.254 42.146 40.800 0.153 0.000 1.086 57 D HN 0.391 nan 8.370 nan 0.000 0.504 58 L N 1.857 123.032 121.223 -0.079 0.000 2.331 58 L HA 0.475 4.815 4.340 0.000 0.000 0.275 58 L C -0.730 176.110 176.870 -0.050 0.000 1.022 58 L CA -1.033 53.855 54.840 0.081 0.000 0.812 58 L CB 0.855 42.973 42.059 0.099 0.000 1.257 58 L HN 0.234 nan 8.230 nan 0.000 0.435 59 Y N 1.144 121.549 120.300 0.176 0.000 2.376 59 Y HA 0.545 5.095 4.550 0.000 0.000 0.340 59 Y C -0.534 175.362 175.900 -0.006 0.000 0.965 59 Y CA -0.418 57.800 58.100 0.196 0.000 1.078 59 Y CB 1.884 40.479 38.460 0.225 0.000 1.193 59 Y HN 0.261 nan 8.280 nan 0.000 0.452 60 F N 0.755 120.842 119.950 0.229 0.000 2.508 60 F HA 0.317 4.844 4.527 0.000 0.000 0.325 60 F C -0.167 175.720 175.800 0.145 0.000 1.090 60 F CA -1.007 57.056 58.000 0.105 0.000 0.945 60 F CB 1.317 40.299 39.000 -0.030 0.000 1.156 60 F HN 0.482 nan 8.300 nan 0.000 0.463 61 H N 3.175 122.354 119.070 0.181 0.000 2.872 61 H HA 0.258 4.814 4.556 0.000 0.000 0.273 61 H C -0.363 175.008 175.328 0.071 0.000 1.205 61 H CA -0.099 56.007 56.048 0.096 0.000 1.342 61 H CB -0.086 29.692 29.762 0.027 0.000 1.469 61 H HN 0.565 nan 8.280 nan 0.000 0.487 62 N N 3.648 122.272 118.700 -0.126 0.000 3.038 62 N HA -0.179 4.561 4.740 0.000 0.000 0.257 62 N C 0.086 175.560 175.510 -0.060 0.000 1.098 62 N CA 0.325 53.306 53.050 -0.115 0.000 0.669 62 N CB -1.306 37.111 38.487 -0.118 0.000 1.007 62 N HN 0.521 nan 8.380 nan 0.000 0.574 63 L N 1.969 123.155 121.223 -0.062 0.000 2.131 63 L HA 0.060 4.401 4.340 0.000 0.000 0.210 63 L C 2.247 178.848 176.870 -0.449 0.000 1.092 63 L CA 2.410 57.175 54.840 -0.125 0.000 0.759 63 L CB -0.453 41.643 42.059 0.062 0.000 0.903 63 L HN 0.553 nan 8.230 nan 0.000 0.435 64 K N -1.321 118.767 120.400 -0.520 0.000 2.107 64 K HA -0.303 4.018 4.320 0.000 0.000 0.211 64 K C 2.043 178.139 176.600 -0.840 0.000 1.049 64 K CA 2.317 57.970 56.287 -1.057 0.000 0.927 64 K CB -0.413 31.827 32.500 -0.433 0.000 0.714 64 K HN 0.374 nan 8.250 nan 0.000 0.452 65 F N 0.291 119.941 119.950 -0.500 0.000 2.074 65 F HA 0.053 4.580 4.527 0.000 0.000 0.290 65 F C 2.152 177.847 175.800 -0.174 0.000 1.118 65 F CA 1.417 59.253 58.000 -0.273 0.000 1.199 65 F CB -0.624 38.294 39.000 -0.138 0.000 1.012 65 F HN 0.071 nan 8.300 nan 0.000 0.472 66 A N 0.195 122.954 122.820 -0.101 0.000 1.972 66 A HA -0.041 4.279 4.320 0.000 0.000 0.219 66 A C 2.403 179.830 177.584 -0.261 0.000 1.169 66 A CA 1.587 53.510 52.037 -0.190 0.000 0.635 66 A CB -1.843 16.732 19.000 -0.708 0.000 0.810 66 A HN 0.540 nan 8.150 nan 0.000 0.446 67 G N -0.356 108.162 108.800 -0.471 0.000 2.442 67 G HA2 -0.038 3.922 3.960 0.000 0.000 0.219 67 G HA3 -0.038 3.922 3.960 0.000 0.000 0.219 67 G C 1.694 176.496 174.900 -0.163 0.000 1.141 67 G CA 1.385 46.290 45.100 -0.325 0.000 0.763 67 G HN 0.811 nan 8.290 nan 0.000 0.554 68 A N 0.255 122.831 122.820 -0.407 0.000 1.972 68 A HA 0.119 4.439 4.320 0.000 0.000 0.219 68 A C 2.122 179.570 177.584 -0.226 0.000 1.169 68 A CA 1.292 53.206 52.037 -0.205 0.000 0.635 68 A CB -0.473 18.296 19.000 -0.385 0.000 0.810 68 A HN 0.327 nan 8.150 nan 0.000 0.446 69 F N -0.178 119.673 119.950 -0.166 0.000 2.259 69 F HA 0.003 4.531 4.527 0.000 0.000 0.298 69 F C 2.096 177.893 175.800 -0.005 0.000 1.088 69 F CA 0.990 58.922 58.000 -0.113 0.000 1.358 69 F CB -0.286 38.597 39.000 -0.195 0.000 1.040 69 F HN 0.125 nan 8.300 nan 0.000 0.505 70 I N -0.167 120.526 120.570 0.204 0.000 2.133 70 I HA -0.281 3.889 4.170 0.000 0.000 0.238 70 I C 2.315 178.500 176.117 0.113 0.000 1.074 70 I CA 0.914 62.319 61.300 0.174 0.000 1.342 70 I CB -0.493 37.581 38.000 0.123 0.000 1.053 70 I HN 0.019 nan 8.210 nan 0.000 0.404 71 I N 0.898 121.503 120.570 0.058 0.000 2.151 71 I HA -0.334 3.836 4.170 0.000 0.000 0.243 71 I C 2.318 178.427 176.117 -0.014 0.000 1.080 71 I CA 1.689 62.958 61.300 -0.052 0.000 1.339 71 I CB -1.602 36.459 38.000 0.102 0.000 1.039 71 I HN 0.413 nan 8.210 nan 0.000 0.409 72 N N -0.125 118.586 118.700 0.018 0.000 2.091 72 N HA -0.264 4.476 4.740 0.000 0.000 0.193 72 N C 1.830 177.383 175.510 0.072 0.000 1.021 72 N CA 1.852 54.905 53.050 0.005 0.000 0.862 72 N CB -0.274 38.185 38.487 -0.046 0.000 1.018 72 N HN 0.527 nan 8.380 nan 0.000 0.429 73 W N 1.627 122.906 121.300 -0.035 0.000 2.453 73 W HA 0.083 4.743 4.660 0.000 0.000 0.289 73 W C 2.075 178.587 176.519 -0.011 0.000 1.215 73 W CA 0.442 57.782 57.345 -0.009 0.000 1.297 73 W CB -0.299 29.165 29.460 0.006 0.000 1.113 73 W HN -0.042 nan 8.180 nan 0.000 0.551 74 L N 0.387 121.694 121.223 0.140 0.000 2.027 74 L HA -0.201 4.139 4.340 0.000 0.000 0.206 74 L C 2.529 179.428 176.870 0.048 0.000 1.074 74 L CA 1.368 56.193 54.840 -0.024 0.000 0.745 74 L CB -0.810 41.043 42.059 -0.343 0.000 0.898 74 L HN -0.080 nan 8.230 nan 0.000 0.433 75 E N 0.012 120.235 120.200 0.038 0.000 2.268 75 E HA -0.175 4.175 4.350 0.000 0.000 0.195 75 E C 2.144 178.742 176.600 -0.004 0.000 0.995 75 E CA 0.821 57.278 56.400 0.095 0.000 0.836 75 E CB -0.028 29.729 29.700 0.095 0.000 0.763 75 E HN 0.410 nan 8.360 nan 0.000 0.491 76 R N 0.396 120.828 120.500 -0.113 0.000 2.297 76 R HA 0.102 4.442 4.340 0.000 0.000 0.197 76 R C 0.644 176.771 176.300 -0.288 0.000 0.943 76 R CA 0.183 56.174 56.100 -0.181 0.000 1.038 76 R CB 0.332 30.516 30.300 -0.193 0.000 0.957 76 R HN 0.009 nan 8.270 nan 0.000 0.484 77 N N -0.098 118.383 118.700 -0.365 0.000 2.598 77 N HA 0.092 4.832 4.740 0.000 0.000 0.309 77 N C -0.345 175.103 175.510 -0.103 0.000 1.645 77 N CA 0.361 53.179 53.050 -0.388 0.000 0.936 77 N CB 1.802 39.679 38.487 -1.015 0.000 1.323 77 N HN 0.241 nan 8.380 nan 0.000 0.497 78 G N 0.834 109.590 108.800 -0.073 0.000 2.198 78 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 78 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 78 G C -0.340 174.441 174.900 -0.199 0.000 1.025 78 G CA 0.083 45.110 45.100 -0.123 0.000 0.769 78 G HN 0.319 nan 8.290 nan 0.000 0.507 79 F N -0.031 119.939 119.950 0.033 0.000 2.492 79 F HA 0.700 5.227 4.527 0.000 0.000 0.327 79 F C 0.714 176.650 175.800 0.228 0.000 1.079 79 F CA -0.608 57.485 58.000 0.154 0.000 0.967 79 F CB 1.776 40.916 39.000 0.234 0.000 1.169 79 F HN -0.074 nan 8.300 nan 0.000 0.472 80 K N 1.082 121.700 120.400 0.364 0.000 2.340 80 K HA 0.259 4.579 4.320 0.000 0.000 0.244 80 K C -1.634 174.975 176.600 0.014 0.000 0.973 80 K CA -0.951 55.478 56.287 0.237 0.000 0.828 80 K CB 2.183 34.751 32.500 0.112 0.000 1.226 80 K HN 0.655 nan 8.250 nan 0.000 0.437 81 W N 1.583 122.692 121.300 -0.319 0.000 2.287 81 W HA 0.270 4.931 4.660 0.000 0.000 0.313 81 W C -0.253 176.082 176.519 -0.306 0.000 1.267 81 W CA 0.595 57.544 57.345 -0.661 0.000 1.201 81 W CB 0.938 30.105 29.460 -0.488 0.000 1.196 81 W HN 0.386 nan 8.180 nan 0.000 0.536 82 S N 3.959 119.069 115.700 -0.983 0.000 2.533 82 S HA 0.595 5.065 4.470 0.000 0.000 0.271 82 S C 0.138 174.083 174.600 -1.092 0.000 1.143 82 S CA -0.105 57.621 58.200 -0.791 0.000 0.891 82 S CB 1.384 64.379 63.200 -0.342 0.000 1.105 82 S HN 0.824 nan 8.310 nan 0.000 0.468 83 A N 2.389 124.696 122.820 -0.855 0.000 2.081 83 A HA 0.188 4.508 4.320 0.000 0.000 0.214 83 A C 0.968 178.381 177.584 -0.286 0.000 1.158 83 A CA 0.767 52.464 52.037 -0.567 0.000 0.724 83 A CB -0.213 18.618 19.000 -0.282 0.000 0.826 83 A HN 0.805 nan 8.150 nan 0.000 0.463 84 D N -0.153 120.112 120.400 -0.225 0.000 2.340 84 D HA 0.218 4.859 4.640 0.000 0.000 0.220 84 D C 1.089 177.334 176.300 -0.091 0.000 1.039 84 D CA 0.867 54.792 54.000 -0.125 0.000 0.866 84 D CB -0.208 40.536 40.800 -0.094 0.000 0.913 84 D HN 0.507 nan 8.370 nan 0.000 0.523 85 G N 1.598 110.323 108.800 -0.124 0.000 2.333 85 G HA2 -0.290 3.670 3.960 0.000 0.000 0.296 85 G HA3 -0.290 3.670 3.960 0.000 0.000 0.296 85 G C 0.117 175.050 174.900 0.054 0.000 1.059 85 G CA -0.085 44.984 45.100 -0.051 0.000 1.050 85 G HN 0.299 nan 8.290 nan 0.000 0.508 86 L N -0.027 121.201 121.223 0.008 0.000 2.468 86 L HA 0.431 4.771 4.340 0.000 0.000 0.254 86 L C -1.503 175.419 176.870 0.087 0.000 1.171 86 L CA -2.268 52.605 54.840 0.054 0.000 0.809 86 L CB 0.648 42.701 42.059 -0.010 0.000 1.155 86 L HN -0.006 nan 8.230 nan 0.000 0.473 87 P HA 0.051 nan 4.420 nan 0.000 0.268 87 P C -0.534 176.771 177.300 0.010 0.000 1.204 87 P CA 0.104 63.247 63.100 0.072 0.000 0.768 87 P CB 0.300 32.040 31.700 0.067 0.000 0.842 88 N N -0.991 117.708 118.700 -0.001 0.000 2.747 88 N HA -0.127 4.613 4.740 0.000 0.000 0.249 88 N C -0.124 175.401 175.510 0.025 0.000 1.107 88 N CA 1.576 54.515 53.050 -0.185 0.000 0.707 88 N CB -1.544 36.718 38.487 -0.375 0.000 1.054 88 N HN 0.654 nan 8.380 nan 0.000 0.555 89 T N -2.725 111.964 114.554 0.225 0.000 2.926 89 T HA 0.759 5.110 4.350 0.000 0.000 0.289 89 T C -0.334 174.561 174.700 0.326 0.000 1.054 89 T CA -0.812 61.431 62.100 0.238 0.000 1.015 89 T CB 2.428 71.284 68.868 -0.021 0.000 1.167 89 T HN 0.223 nan 8.240 nan 0.000 0.526 90 Y N -0.184 120.164 120.300 0.080 0.000 2.576 90 Y HA 0.856 5.406 4.550 0.000 0.000 0.346 90 Y C -0.809 174.939 175.900 -0.253 0.000 1.018 90 Y CA -1.262 56.822 58.100 -0.027 0.000 1.050 90 Y CB 1.488 39.961 38.460 0.021 0.000 1.280 90 Y HN 0.797 nan 8.280 nan 0.000 0.474 91 N N 0.112 118.716 118.700 -0.161 0.000 2.312 91 N HA 0.717 5.457 4.740 0.000 0.000 0.296 91 N C -1.548 174.007 175.510 0.075 0.000 1.193 91 N CA -0.252 52.582 53.050 -0.359 0.000 0.773 91 N CB 2.421 40.716 38.487 -0.319 0.000 1.435 91 N HN 0.990 nan 8.380 nan 0.000 0.484 92 T N -0.739 113.959 114.554 0.240 0.000 2.896 92 T HA 0.594 4.944 4.350 0.000 0.000 0.297 92 T C -0.802 174.027 174.700 0.215 0.000 1.108 92 T CA -0.787 61.489 62.100 0.295 0.000 1.004 92 T CB 0.901 69.987 68.868 0.363 0.000 1.159 92 T HN 0.260 nan 8.240 nan 0.000 0.499 93 I N 2.705 123.372 120.570 0.161 0.000 2.428 93 I HA 0.422 4.592 4.170 0.000 0.000 0.279 93 I C -0.741 175.448 176.117 0.120 0.000 1.040 93 I CA -0.778 60.607 61.300 0.141 0.000 1.171 93 I CB 0.472 38.569 38.000 0.162 0.000 1.312 93 I HN 0.690 nan 8.210 nan 0.000 0.470 94 I N 4.875 125.437 120.570 -0.013 0.000 2.410 94 I HA 0.228 4.398 4.170 0.000 0.000 0.286 94 I C 0.824 176.911 176.117 -0.050 0.000 1.009 94 I CA -0.403 60.807 61.300 -0.150 0.000 1.111 94 I CB 2.056 39.736 38.000 -0.534 0.000 1.262 94 I HN 0.557 nan 8.210 nan 0.000 0.443 95 S N 5.628 121.366 115.700 0.065 0.000 2.608 95 S HA 0.312 4.783 4.470 0.000 0.000 0.261 95 S C 1.206 175.799 174.600 -0.011 0.000 1.314 95 S CA -0.403 57.829 58.200 0.054 0.000 0.992 95 S CB 1.116 64.417 63.200 0.168 0.000 0.935 95 S HN 0.657 nan 8.310 nan 0.000 0.564 96 R N 0.134 120.626 120.500 -0.013 0.000 2.117 96 R HA -0.078 4.262 4.340 0.000 0.000 0.243 96 R C 2.168 178.459 176.300 -0.016 0.000 1.143 96 R CA 2.111 58.197 56.100 -0.022 0.000 0.968 96 R CB -0.543 29.746 30.300 -0.019 0.000 0.863 96 R HN 0.701 nan 8.270 nan 0.000 0.444 97 M N -0.889 118.716 119.600 0.007 0.000 2.557 97 M HA 0.057 4.538 4.480 0.000 0.000 0.259 97 M C 0.979 177.284 176.300 0.008 0.000 1.086 97 M CA 1.118 56.426 55.300 0.014 0.000 1.096 97 M CB 0.477 33.097 32.600 0.033 0.000 1.424 97 M HN 0.505 nan 8.290 nan 0.000 0.488 98 G N 0.621 109.416 108.800 -0.008 0.000 2.131 98 G HA2 -0.161 3.799 3.960 0.000 0.000 0.223 98 G HA3 -0.161 3.799 3.960 0.000 0.000 0.223 98 G C -0.239 174.710 174.900 0.081 0.000 0.990 98 G CA -0.425 44.658 45.100 -0.028 0.000 0.671 98 G HN 0.461 nan 8.290 nan 0.000 0.521 99 Q N -0.519 119.332 119.800 0.086 0.000 2.286 99 Q HA 0.413 4.753 4.340 0.000 0.000 0.257 99 Q C -0.379 175.681 176.000 0.101 0.000 0.941 99 Q CA -0.173 55.670 55.803 0.067 0.000 0.912 99 Q CB 0.996 29.708 28.738 -0.043 0.000 1.192 99 Q HN 0.370 nan 8.270 nan 0.000 0.410 100 W N 2.158 123.335 121.300 -0.205 0.000 2.338 100 W HA 0.225 4.885 4.660 0.000 0.000 0.307 100 W C 0.361 176.753 176.519 -0.212 0.000 1.167 100 W CA -0.388 56.899 57.345 -0.096 0.000 1.208 100 W CB 0.185 29.612 29.460 -0.055 0.000 1.228 100 W HN 0.683 nan 8.180 nan 0.000 0.499 101 Y N 0.999 121.437 120.300 0.230 0.000 2.559 101 Y HA 0.343 4.893 4.550 0.000 0.000 0.279 101 Y C 0.853 176.915 175.900 0.270 0.000 1.117 101 Y CA 0.090 58.318 58.100 0.214 0.000 1.263 101 Y CB 0.533 39.080 38.460 0.146 0.000 1.230 101 Y HN 0.210 nan 8.280 nan 0.000 0.528 102 M N 0.354 120.174 119.600 0.367 0.000 2.333 102 M HA 0.366 4.846 4.480 0.000 0.000 0.286 102 M C -2.514 173.886 176.300 0.165 0.000 1.113 102 M CA -0.263 55.178 55.300 0.234 0.000 0.959 102 M CB 1.680 34.440 32.600 0.266 0.000 1.776 102 M HN -0.034 nan 8.290 nan 0.000 0.492 103 I N 3.499 124.124 120.570 0.090 0.000 2.389 103 I HA 0.322 4.493 4.170 0.000 0.000 0.288 103 I C -0.933 175.194 176.117 0.016 0.000 0.999 103 I CA -0.452 60.918 61.300 0.118 0.000 1.129 103 I CB 1.674 39.764 38.000 0.150 0.000 1.288 103 I HN 0.524 nan 8.210 nan 0.000 0.444 104 D N 7.957 128.393 120.400 0.061 0.000 2.441 104 D HA 0.403 5.043 4.640 0.000 0.000 0.231 104 D C -0.529 175.818 176.300 0.079 0.000 1.073 104 D CA -0.311 53.712 54.000 0.037 0.000 0.850 104 D CB 0.897 41.727 40.800 0.051 0.000 1.062 104 D HN 0.297 nan 8.370 nan 0.000 0.524 105 I N 3.623 124.217 120.570 0.041 0.000 2.322 105 I HA 0.152 4.322 4.170 0.000 0.000 0.292 105 I C 0.247 176.422 176.117 0.096 0.000 1.060 105 I CA -0.588 60.740 61.300 0.047 0.000 1.309 105 I CB 0.990 38.927 38.000 -0.104 0.000 1.415 105 I HN 0.322 nan 8.210 nan 0.000 0.492 106 C N 7.421 126.811 119.300 0.149 0.000 2.273 106 C HA 0.441 4.901 4.460 0.000 0.000 0.328 106 C C 1.284 176.368 174.990 0.157 0.000 1.275 106 C CA -0.416 58.660 59.018 0.096 0.000 1.704 106 C CB -0.119 27.630 27.740 0.016 0.000 2.326 106 C HN 0.894 nan 8.230 nan 0.000 0.517 107 L N 4.807 126.079 121.223 0.081 0.000 2.253 107 L HA 0.448 4.788 4.340 0.000 0.000 0.205 107 L C 1.532 178.414 176.870 0.019 0.000 1.078 107 L CA 1.326 56.219 54.840 0.088 0.000 0.805 107 L CB -0.218 41.879 42.059 0.064 0.000 0.963 107 L HN 0.977 nan 8.230 nan 0.000 0.459 108 G N -2.461 106.295 108.800 -0.074 0.000 2.404 108 G HA2 0.166 4.126 3.960 0.000 0.000 0.253 108 G HA3 0.166 4.126 3.960 0.000 0.000 0.253 108 G C -2.082 172.657 174.900 -0.268 0.000 1.253 108 G CA -0.663 44.421 45.100 -0.027 0.000 0.917 108 G HN -0.237 nan 8.290 nan 0.000 0.480 109 Y N 0.367 120.663 120.300 -0.006 0.000 2.421 109 Y HA 0.649 5.199 4.550 0.000 0.000 0.339 109 Y C 0.033 175.930 175.900 -0.004 0.000 0.996 109 Y CA -0.732 57.362 58.100 -0.009 0.000 1.046 109 Y CB 2.627 41.075 38.460 -0.020 0.000 1.226 109 Y HN 0.314 nan 8.280 nan 0.000 0.445 110 K N 2.585 123.052 120.400 0.111 0.000 2.389 110 K HA 0.541 4.861 4.320 0.000 0.000 0.261 110 K C 0.534 177.186 176.600 0.087 0.000 1.014 110 K CA 0.066 56.400 56.287 0.078 0.000 0.920 110 K CB 1.391 33.913 32.500 0.037 0.000 1.149 110 K HN 0.918 nan 8.250 nan 0.000 0.444 111 G N 2.948 111.795 108.800 0.079 0.000 2.561 111 G HA2 -0.412 3.548 3.960 0.000 0.000 0.289 111 G HA3 -0.412 3.548 3.960 0.000 0.000 0.289 111 G C 0.725 175.681 174.900 0.092 0.000 1.169 111 G CA 0.601 45.739 45.100 0.063 0.000 0.980 111 G HN 0.599 nan 8.290 nan 0.000 0.550 112 K N 0.647 121.099 120.400 0.086 0.000 2.356 112 K HA 0.180 4.500 4.320 0.000 0.000 0.195 112 K C 1.334 178.049 176.600 0.191 0.000 1.037 112 K CA -0.034 56.318 56.287 0.109 0.000 1.014 112 K CB 0.058 32.591 32.500 0.055 0.000 0.815 112 K HN 0.335 nan 8.250 nan 0.000 0.507 113 R N 2.498 123.079 120.500 0.134 0.000 2.404 113 R HA -0.019 4.321 4.340 0.000 0.000 0.315 113 R C -0.415 175.893 176.300 0.014 0.000 1.032 113 R CA 0.285 56.434 56.100 0.081 0.000 0.992 113 R CB 0.526 30.853 30.300 0.044 0.000 0.959 113 R HN 0.056 nan 8.270 nan 0.000 0.428 114 K N 4.742 125.077 120.400 -0.108 0.000 2.383 114 K HA 0.084 4.405 4.320 0.000 0.000 0.286 114 K C -0.265 176.179 176.600 -0.259 0.000 1.051 114 K CA -0.055 55.907 56.287 -0.542 0.000 0.974 114 K CB 0.438 32.606 32.500 -0.554 0.000 0.968 114 K HN 0.503 nan 8.250 nan 0.000 0.475 115 I N 6.379 126.763 120.570 -0.311 0.000 2.312 115 I HA 0.184 4.354 4.170 0.000 0.000 0.291 115 I C -0.164 175.958 176.117 0.009 0.000 1.031 115 I CA -0.202 61.049 61.300 -0.082 0.000 1.293 115 I CB 0.363 38.308 38.000 -0.092 0.000 1.403 115 I HN 0.861 nan 8.210 nan 0.000 0.484 116 H N 1.880 120.851 119.070 -0.165 0.000 3.003 116 H HA 0.543 5.099 4.556 0.000 0.000 0.327 116 H C -1.470 173.766 175.328 -0.153 0.000 1.353 116 H CA -1.012 54.950 56.048 -0.143 0.000 1.142 116 H CB 1.393 31.073 29.762 -0.136 0.000 1.864 116 H HN 0.222 nan 8.280 nan 0.000 0.529 117 T N 2.165 116.579 114.554 -0.233 0.000 2.841 117 T HA 0.445 4.795 4.350 0.000 0.000 0.285 117 T C -0.782 173.751 174.700 -0.277 0.000 0.991 117 T CA -0.747 61.148 62.100 -0.342 0.000 0.966 117 T CB 1.436 70.099 68.868 -0.342 0.000 0.962 117 T HN 0.475 nan 8.240 nan 0.000 0.438 118 V N 4.628 124.333 119.914 -0.349 0.000 2.435 118 V HA 0.563 4.683 4.120 0.000 0.000 0.290 118 V C -0.203 175.588 176.094 -0.506 0.000 1.030 118 V CA -0.890 61.175 62.300 -0.392 0.000 0.881 118 V CB 1.468 33.013 31.823 -0.463 0.000 0.983 118 V HN 0.793 nan 8.190 nan 0.000 0.445 119 I N 4.864 125.176 120.570 -0.430 0.000 2.362 119 I HA 0.489 4.660 4.170 0.000 0.000 0.289 119 I C -0.826 175.099 176.117 -0.320 0.000 0.994 119 I CA -0.357 60.784 61.300 -0.265 0.000 1.158 119 I CB 1.070 39.087 38.000 0.029 0.000 1.315 119 I HN 0.526 nan 8.210 nan 0.000 0.451 120 Y N 2.903 123.150 120.300 -0.089 0.000 2.602 120 Y HA 0.381 4.931 4.550 0.000 0.000 0.330 120 Y C 0.055 176.038 175.900 0.139 0.000 1.114 120 Y CA -0.884 57.199 58.100 -0.030 0.000 1.182 120 Y CB 1.264 39.583 38.460 -0.235 0.000 1.305 120 Y HN 0.401 nan 8.280 nan 0.000 0.502 121 D N -0.078 120.549 120.400 0.378 0.000 2.392 121 D HA 0.130 4.771 4.640 0.000 0.000 0.228 121 D C 0.547 177.013 176.300 0.278 0.000 1.074 121 D CA -0.267 53.891 54.000 0.263 0.000 0.838 121 D CB 1.212 42.073 40.800 0.101 0.000 1.067 121 D HN 0.543 nan 8.370 nan 0.000 0.511 122 S N 3.162 119.064 115.700 0.336 0.000 2.507 122 S HA -0.154 4.316 4.470 0.000 0.000 0.235 122 S C 1.751 176.421 174.600 0.117 0.000 0.988 122 S CA -0.002 58.374 58.200 0.294 0.000 0.944 122 S CB -0.105 63.303 63.200 0.347 0.000 0.762 122 S HN 0.462 nan 8.310 nan 0.000 0.526 123 L N 1.228 122.373 121.223 -0.130 0.000 2.362 123 L HA 0.151 4.491 4.340 0.000 0.000 0.219 123 L C 1.973 178.751 176.870 -0.154 0.000 1.134 123 L CA 1.338 55.988 54.840 -0.316 0.000 0.807 123 L CB -0.431 41.337 42.059 -0.484 0.000 0.927 123 L HN 0.141 nan 8.230 nan 0.000 0.447 124 K N -0.776 119.586 120.400 -0.065 0.000 2.243 124 K HA 0.026 4.346 4.320 0.000 0.000 0.201 124 K C 1.827 178.419 176.600 -0.013 0.000 1.051 124 K CA 0.494 56.762 56.287 -0.031 0.000 0.970 124 K CB -0.038 32.487 32.500 0.040 0.000 0.755 124 K HN 0.265 nan 8.250 nan 0.000 0.465 125 K N 0.611 121.018 120.400 0.011 0.000 2.116 125 K HA 0.098 4.418 4.320 0.000 0.000 0.203 125 K C 0.763 177.357 176.600 -0.010 0.000 1.052 125 K CA 0.607 56.884 56.287 -0.017 0.000 0.952 125 K CB 0.243 32.718 32.500 -0.042 0.000 0.729 125 K HN 0.097 nan 8.250 nan 0.000 0.446 126 L N 2.581 123.813 121.223 0.014 0.000 2.481 126 L HA 0.224 4.564 4.340 0.000 0.000 0.255 126 L C -2.423 174.392 176.870 -0.092 0.000 1.192 126 L CA -1.390 53.495 54.840 0.075 0.000 0.924 126 L CB 2.073 44.230 42.059 0.162 0.000 1.179 126 L HN -0.172 nan 8.230 nan 0.000 0.491 127 P HA 0.175 nan 4.420 nan 0.000 0.235 127 P C -0.950 175.796 177.300 -0.924 0.000 1.765 127 P CA 0.326 63.062 63.100 -0.606 0.000 1.034 127 P CB -0.552 30.830 31.700 -0.531 0.000 1.984 128 F N 0.486 120.478 119.950 0.070 0.000 2.645 128 F HA 0.502 5.029 4.527 0.000 0.000 0.310 128 F C -2.359 173.530 175.800 0.148 0.000 1.102 128 F CA -2.972 55.069 58.000 0.069 0.000 0.952 128 F CB 0.912 39.937 39.000 0.042 0.000 1.326 128 F HN -0.186 nan 8.300 nan 0.000 0.456 129 P HA 0.133 nan 4.420 nan 0.000 0.272 129 P C 0.801 178.158 177.300 0.095 0.000 1.230 129 P CA -0.235 62.979 63.100 0.190 0.000 0.788 129 P CB 0.827 32.583 31.700 0.093 0.000 0.949 130 V N 1.775 121.680 119.914 -0.015 0.000 2.252 130 V HA -0.292 3.828 4.120 0.000 0.000 0.249 130 V C 2.254 178.281 176.094 -0.112 0.000 1.056 130 V CA 1.995 64.194 62.300 -0.169 0.000 1.022 130 V CB -1.040 30.681 31.823 -0.170 0.000 0.641 130 V HN 0.627 nan 8.190 nan 0.000 0.445 131 K N -0.036 120.330 120.400 -0.056 0.000 2.044 131 K HA -0.288 4.032 4.320 0.000 0.000 0.210 131 K C 2.246 178.821 176.600 -0.042 0.000 1.049 131 K CA 2.052 58.313 56.287 -0.042 0.000 0.927 131 K CB -0.261 32.226 32.500 -0.022 0.000 0.713 131 K HN 0.310 nan 8.250 nan 0.000 0.443 132 K N 1.487 121.873 120.400 -0.023 0.000 2.032 132 K HA -0.126 4.194 4.320 0.000 0.000 0.209 132 K C 1.789 178.330 176.600 -0.098 0.000 1.048 132 K CA 1.387 57.657 56.287 -0.030 0.000 0.927 132 K CB -0.280 32.243 32.500 0.040 0.000 0.712 132 K HN 0.091 nan 8.250 nan 0.000 0.441 133 I N 0.621 121.108 120.570 -0.138 0.000 2.127 133 I HA -0.331 3.839 4.170 0.000 0.000 0.241 133 I C 2.396 178.396 176.117 -0.196 0.000 1.075 133 I CA 1.433 62.549 61.300 -0.307 0.000 1.334 133 I CB -0.606 37.129 38.000 -0.441 0.000 1.040 133 I HN 0.349 nan 8.210 nan 0.000 0.405 134 A N 0.708 123.441 122.820 -0.144 0.000 1.892 134 A HA -0.310 4.010 4.320 0.000 0.000 0.218 134 A C 2.416 179.997 177.584 -0.005 0.000 1.188 134 A CA 2.301 54.297 52.037 -0.069 0.000 0.631 134 A CB -0.683 18.276 19.000 -0.068 0.000 0.822 134 A HN 0.407 nan 8.150 nan 0.000 0.447 135 K N -0.852 119.538 120.400 -0.015 0.000 2.026 135 K HA -0.207 4.113 4.320 0.000 0.000 0.208 135 K C 1.319 177.928 176.600 0.015 0.000 1.048 135 K CA 1.812 58.096 56.287 -0.004 0.000 0.929 135 K CB -0.256 32.235 32.500 -0.016 0.000 0.713 135 K HN 0.414 nan 8.250 nan 0.000 0.439 136 D N -0.202 120.217 120.400 0.031 0.000 2.149 136 D HA -0.095 4.545 4.640 0.000 0.000 0.201 136 D C 1.396 177.756 176.300 0.100 0.000 0.972 136 D CA 0.894 54.918 54.000 0.039 0.000 0.835 136 D CB -0.072 40.718 40.800 -0.017 0.000 0.966 136 D HN 0.189 nan 8.370 nan 0.000 0.476 137 F N 1.112 120.992 119.950 -0.117 0.000 2.773 137 F HA 0.114 4.641 4.527 0.000 0.000 0.304 137 F C 0.590 176.356 175.800 -0.057 0.000 1.129 137 F CA -0.050 57.901 58.000 -0.082 0.000 1.378 137 F CB -0.126 38.828 39.000 -0.076 0.000 1.095 137 F HN -0.284 nan 8.300 nan 0.000 0.565 138 K N 0.984 121.439 120.400 0.091 0.000 3.393 138 K HA -0.193 4.128 4.320 0.000 0.000 0.272 138 K C -0.700 175.927 176.600 0.046 0.000 1.004 138 K CA 0.414 56.724 56.287 0.039 0.000 0.764 138 K CB -2.197 30.308 32.500 0.009 0.000 1.373 138 K HN 0.330 nan 8.250 nan 0.000 0.458 139 L N 0.066 121.315 121.223 0.044 0.000 2.333 139 L HA 0.356 4.696 4.340 0.000 0.000 0.269 139 L C 0.814 177.681 176.870 -0.005 0.000 1.010 139 L CA -1.046 53.807 54.840 0.021 0.000 0.818 139 L CB 1.788 43.855 42.059 0.012 0.000 1.306 139 L HN -0.039 nan 8.230 nan 0.000 0.430 140 T N 1.759 116.304 114.554 -0.015 0.000 2.817 140 T HA 0.248 4.598 4.350 0.000 0.000 0.295 140 T C -0.345 174.337 174.700 -0.031 0.000 0.958 140 T CA 0.052 62.138 62.100 -0.023 0.000 1.157 140 T CB 0.924 69.775 68.868 -0.028 0.000 0.898 140 T HN 0.302 nan 8.240 nan 0.000 0.536 141 V N 6.275 126.177 119.914 -0.020 0.000 2.638 141 V HA 0.497 4.617 4.120 0.000 0.000 0.306 141 V C -0.636 175.465 176.094 0.011 0.000 1.052 141 V CA -1.074 61.220 62.300 -0.010 0.000 0.885 141 V CB 1.438 33.254 31.823 -0.012 0.000 0.999 141 V HN 0.792 nan 8.190 nan 0.000 0.424 142 L N 5.806 127.052 121.223 0.038 0.000 2.426 142 L HA 0.422 4.762 4.340 0.000 0.000 0.271 142 L C 0.493 177.446 176.870 0.139 0.000 1.169 142 L CA -0.219 54.659 54.840 0.063 0.000 0.836 142 L CB 0.433 42.506 42.059 0.024 0.000 1.112 142 L HN 0.567 nan 8.230 nan 0.000 0.465 143 K N 1.893 122.356 120.400 0.105 0.000 2.350 143 K HA 0.473 4.793 4.320 0.000 0.000 0.279 143 K C 0.537 177.249 176.600 0.187 0.000 1.027 143 K CA 0.654 57.002 56.287 0.102 0.000 0.969 143 K CB 0.881 33.414 32.500 0.055 0.000 0.954 143 K HN 0.833 nan 8.250 nan 0.000 0.474 144 G N 2.078 110.932 108.800 0.090 0.000 2.627 144 G HA2 -0.166 3.794 3.960 0.000 0.000 0.214 144 G HA3 -0.166 3.794 3.960 0.000 0.000 0.214 144 G C -1.235 173.522 174.900 -0.237 0.000 1.331 144 G CA -0.656 44.453 45.100 0.014 0.000 0.891 144 G HN 0.628 nan 8.290 nan 0.000 0.539 145 D N -1.215 118.907 120.400 -0.464 0.000 2.615 145 D HA 0.469 5.109 4.640 0.000 0.000 0.267 145 D C -0.085 175.725 176.300 -0.816 0.000 1.236 145 D CA -0.532 53.003 54.000 -0.775 0.000 0.839 145 D CB 2.049 42.605 40.800 -0.405 0.000 1.380 145 D HN 0.509 nan 8.370 nan 0.000 0.433 146 I N 1.388 121.465 120.570 -0.820 0.000 2.533 146 I HA -0.041 4.129 4.170 0.000 0.000 0.284 146 I C 0.563 176.164 176.117 -0.860 0.000 1.109 146 I CA 0.023 60.963 61.300 -0.600 0.000 1.412 146 I CB 0.278 38.061 38.000 -0.361 0.000 1.396 146 I HN 0.166 nan 8.210 nan 0.000 0.543 147 D N 6.631 126.747 120.400 -0.473 0.000 2.346 147 D HA -0.052 4.588 4.640 0.000 0.000 0.267 147 D C 0.425 176.487 176.300 -0.396 0.000 1.320 147 D CA 0.439 54.197 54.000 -0.403 0.000 0.951 147 D CB 0.267 40.953 40.800 -0.190 0.000 1.079 147 D HN 0.364 nan 8.370 nan 0.000 0.509 148 Y N 1.661 121.846 120.300 -0.190 0.000 2.546 148 Y HA -0.012 4.538 4.550 0.000 0.000 0.287 148 Y C 1.274 177.131 175.900 -0.071 0.000 1.158 148 Y CA 0.032 58.055 58.100 -0.128 0.000 1.307 148 Y CB 0.217 38.622 38.460 -0.092 0.000 1.036 148 Y HN 0.481 nan 8.280 nan 0.000 0.532 149 H N 0.814 119.910 119.070 0.044 0.000 2.708 149 H HA 0.197 4.753 4.556 0.000 0.000 0.309 149 H C 0.000 175.297 175.328 -0.052 0.000 1.084 149 H CA -0.130 55.919 56.048 0.003 0.000 1.165 149 H CB -0.366 29.398 29.762 0.004 0.000 1.388 149 H HN 0.214 nan 8.280 nan 0.000 0.553 150 K N 1.202 121.594 120.400 -0.013 0.000 2.292 150 K HA 0.182 4.502 4.320 0.000 0.000 0.257 150 K C -0.359 176.113 176.600 -0.214 0.000 0.940 150 K CA -0.572 55.645 56.287 -0.117 0.000 0.811 150 K CB 1.840 34.231 32.500 -0.182 0.000 1.120 150 K HN 0.138 nan 8.250 nan 0.000 0.428 151 E N 3.945 124.041 120.200 -0.174 0.000 2.223 151 E HA 0.099 4.449 4.350 0.000 0.000 0.282 151 E C -0.945 175.463 176.600 -0.320 0.000 1.046 151 E CA -0.229 56.055 56.400 -0.192 0.000 0.857 151 E CB 0.660 30.303 29.700 -0.095 0.000 1.055 151 E HN 0.413 nan 8.360 nan 0.000 0.409 152 R N 5.645 125.883 120.500 -0.437 0.000 2.472 152 R HA 0.303 4.643 4.340 0.000 0.000 0.294 152 R C -2.234 173.926 176.300 -0.235 0.000 1.243 152 R CA -1.636 54.091 56.100 -0.623 0.000 1.023 152 R CB 1.244 30.718 30.300 -1.377 0.000 1.157 152 R HN 0.441 nan 8.270 nan 0.000 0.530 153 P HA 0.027 nan 4.420 nan 0.000 0.274 153 P C 0.093 177.448 177.300 0.092 0.000 1.260 153 P CA -0.413 62.705 63.100 0.030 0.000 0.793 153 P CB 0.656 32.388 31.700 0.053 0.000 1.048 154 V N 0.137 120.105 119.914 0.090 0.000 2.617 154 V HA 0.279 4.399 4.120 0.000 0.000 0.304 154 V C 1.799 177.970 176.094 0.130 0.000 1.040 154 V CA 1.519 63.887 62.300 0.114 0.000 1.149 154 V CB -0.617 31.261 31.823 0.091 0.000 0.914 154 V HN 1.103 nan 8.190 nan 0.000 0.487 155 G N 3.523 112.417 108.800 0.157 0.000 2.195 155 G HA2 -0.323 3.637 3.960 0.000 0.000 0.246 155 G HA3 -0.323 3.637 3.960 0.000 0.000 0.246 155 G C 0.123 175.116 174.900 0.155 0.000 0.984 155 G CA 0.195 45.378 45.100 0.137 0.000 0.633 155 G HN 1.186 nan 8.290 nan 0.000 0.525 156 Y N 2.226 122.564 120.300 0.063 0.000 2.969 156 Y HA 0.285 4.835 4.550 0.000 0.000 0.339 156 Y C 0.708 176.658 175.900 0.083 0.000 1.272 156 Y CA 0.961 59.089 58.100 0.047 0.000 1.577 156 Y CB 0.401 38.864 38.460 0.005 0.000 1.234 156 Y HN 0.264 nan 8.280 nan 0.000 0.590 157 K N 7.474 127.538 120.400 -0.560 0.000 2.227 157 K HA 0.359 4.679 4.320 0.000 0.000 0.280 157 K C -0.678 175.582 176.600 -0.565 0.000 1.041 157 K CA -0.422 55.633 56.287 -0.386 0.000 0.905 157 K CB 0.904 33.256 32.500 -0.247 0.000 1.068 157 K HN 0.607 nan 8.250 nan 0.000 0.470 158 I N 3.136 123.650 120.570 -0.093 0.000 2.598 158 I HA -0.077 4.093 4.170 0.000 0.000 0.284 158 I C 1.139 177.294 176.117 0.065 0.000 1.140 158 I CA 0.116 61.507 61.300 0.151 0.000 1.420 158 I CB 0.412 38.582 38.000 0.284 0.000 1.387 158 I HN 0.672 nan 8.210 nan 0.000 0.553 159 T N 3.882 118.499 114.554 0.105 0.000 2.898 159 T HA 0.187 4.537 4.350 0.000 0.000 0.301 159 T C -1.654 173.102 174.700 0.093 0.000 1.049 159 T CA -1.517 60.619 62.100 0.061 0.000 1.095 159 T CB 1.165 70.080 68.868 0.079 0.000 0.976 159 T HN 0.340 nan 8.240 nan 0.000 0.539 160 P HA -0.142 nan 4.420 nan 0.000 0.217 160 P C 1.406 178.731 177.300 0.041 0.000 1.151 160 P CA 1.316 64.406 63.100 -0.016 0.000 0.849 160 P CB 0.077 31.738 31.700 -0.064 0.000 0.787 161 E N -0.368 119.854 120.200 0.036 0.000 2.107 161 E HA -0.158 4.192 4.350 0.000 0.000 0.191 161 E C 1.936 178.576 176.600 0.067 0.000 0.982 161 E CA 0.899 57.291 56.400 -0.013 0.000 0.809 161 E CB -0.370 29.332 29.700 0.003 0.000 0.756 161 E HN 0.464 nan 8.360 nan 0.000 0.459 162 E N 0.419 120.753 120.200 0.224 0.000 2.106 162 E HA -0.188 4.162 4.350 0.000 0.000 0.192 162 E C 1.845 178.603 176.600 0.262 0.000 0.984 162 E CA 0.788 57.391 56.400 0.340 0.000 0.806 162 E CB -0.205 29.742 29.700 0.412 0.000 0.750 162 E HN 0.273 nan 8.360 nan 0.000 0.458 163 Y N 1.288 121.637 120.300 0.082 0.000 2.128 163 Y HA -0.307 4.243 4.550 0.000 0.000 0.284 163 Y C 2.319 178.208 175.900 -0.018 0.000 1.154 163 Y CA 1.619 59.734 58.100 0.024 0.000 1.149 163 Y CB -0.214 38.251 38.460 0.007 0.000 0.976 163 Y HN 0.028 nan 8.280 nan 0.000 0.505 164 A N -0.552 122.369 122.820 0.170 0.000 1.908 164 A HA -0.241 4.079 4.320 0.000 0.000 0.218 164 A C 2.050 179.585 177.584 -0.081 0.000 1.181 164 A CA 1.893 53.922 52.037 -0.012 0.000 0.627 164 A CB -1.477 17.432 19.000 -0.152 0.000 0.818 164 A HN 0.710 nan 8.150 nan 0.000 0.445 165 Y N -0.454 119.840 120.300 -0.010 0.000 2.163 165 Y HA -0.148 4.402 4.550 0.000 0.000 0.288 165 Y C 2.312 178.163 175.900 -0.082 0.000 1.136 165 Y CA 1.159 59.235 58.100 -0.040 0.000 1.147 165 Y CB -0.238 38.212 38.460 -0.017 0.000 0.987 165 Y HN 0.211 nan 8.280 nan 0.000 0.509 166 I N 0.231 120.837 120.570 0.060 0.000 2.179 166 I HA -0.343 3.827 4.170 0.000 0.000 0.242 166 I C 2.467 178.494 176.117 -0.151 0.000 1.088 166 I CA 1.570 62.820 61.300 -0.083 0.000 1.357 166 I CB -0.351 37.542 38.000 -0.178 0.000 1.051 166 I HN 0.110 nan 8.210 nan 0.000 0.409 167 K N 1.046 121.317 120.400 -0.215 0.000 2.063 167 K HA -0.252 4.068 4.320 0.000 0.000 0.208 167 K C 2.001 178.478 176.600 -0.205 0.000 1.048 167 K CA 1.812 57.935 56.287 -0.272 0.000 0.928 167 K CB -0.237 32.054 32.500 -0.348 0.000 0.713 167 K HN 0.338 nan 8.250 nan 0.000 0.442 168 N N 0.081 118.704 118.700 -0.129 0.000 2.104 168 N HA -0.180 4.560 4.740 0.000 0.000 0.190 168 N C 1.059 176.506 175.510 -0.105 0.000 1.024 168 N CA 1.606 54.596 53.050 -0.100 0.000 0.853 168 N CB -0.009 38.461 38.487 -0.030 0.000 1.008 168 N HN 0.196 nan 8.380 nan 0.000 0.424 169 D N 0.971 121.321 120.400 -0.084 0.000 2.084 169 D HA -0.153 4.487 4.640 0.000 0.000 0.194 169 D C 2.001 178.219 176.300 -0.137 0.000 0.990 169 D CA 1.233 55.173 54.000 -0.099 0.000 0.826 169 D CB -0.335 40.422 40.800 -0.071 0.000 0.971 169 D HN 0.571 nan 8.370 nan 0.000 0.453 170 I N -1.262 119.223 120.570 -0.142 0.000 2.394 170 I HA -0.177 3.993 4.170 0.000 0.000 0.251 170 I C 2.240 178.250 176.117 -0.178 0.000 1.136 170 I CA 1.241 62.457 61.300 -0.141 0.000 1.425 170 I CB -0.338 37.591 38.000 -0.118 0.000 1.079 170 I HN -0.063 nan 8.210 nan 0.000 0.425 171 Q N 1.472 121.141 119.800 -0.218 0.000 2.137 171 Q HA -0.040 4.301 4.340 0.000 0.000 0.198 171 Q C 2.347 178.184 176.000 -0.272 0.000 0.960 171 Q CA 1.247 56.869 55.803 -0.301 0.000 0.847 171 Q CB 0.021 28.587 28.738 -0.288 0.000 0.915 171 Q HN 0.619 nan 8.270 nan 0.000 0.448 172 I N 0.748 121.195 120.570 -0.204 0.000 2.208 172 I HA -0.301 3.869 4.170 0.000 0.000 0.245 172 I C 1.895 177.879 176.117 -0.222 0.000 1.097 172 I CA 0.781 61.968 61.300 -0.188 0.000 1.363 172 I CB -0.178 37.716 38.000 -0.177 0.000 1.051 172 I HN 0.322 nan 8.210 nan 0.000 0.413 173 I N 0.701 121.133 120.570 -0.231 0.000 2.286 173 I HA -0.174 3.996 4.170 0.000 0.000 0.245 173 I C 2.843 178.872 176.117 -0.146 0.000 1.104 173 I CA 1.419 62.587 61.300 -0.219 0.000 1.397 173 I CB -1.555 36.328 38.000 -0.196 0.000 1.072 173 I HN 0.154 nan 8.210 nan 0.000 0.417 174 A N 0.735 123.458 122.820 -0.162 0.000 1.908 174 A HA -0.219 4.101 4.320 0.000 0.000 0.218 174 A C 2.256 179.831 177.584 -0.017 0.000 1.181 174 A CA 1.688 53.652 52.037 -0.121 0.000 0.627 174 A CB -0.620 18.186 19.000 -0.323 0.000 0.818 174 A HN 0.459 nan 8.150 nan 0.000 0.445 175 E N -0.462 119.673 120.200 -0.107 0.000 2.106 175 E HA -0.048 4.302 4.350 0.000 0.000 0.192 175 E C 2.301 178.961 176.600 0.099 0.000 0.984 175 E CA 0.897 57.353 56.400 0.094 0.000 0.806 175 E CB -0.242 29.482 29.700 0.039 0.000 0.750 175 E HN 0.628 nan 8.360 nan 0.000 0.458 176 A N 0.914 123.728 122.820 -0.010 0.000 1.872 176 A HA -0.112 4.208 4.320 0.000 0.000 0.214 176 A C 2.157 179.769 177.584 0.046 0.000 1.187 176 A CA 0.862 52.889 52.037 -0.017 0.000 0.614 176 A CB -0.563 18.197 19.000 -0.399 0.000 0.826 176 A HN 0.117 nan 8.150 nan 0.000 0.442 177 L N -0.938 120.279 121.223 -0.011 0.000 2.046 177 L HA -0.169 4.171 4.340 0.000 0.000 0.208 177 L C 2.556 179.512 176.870 0.143 0.000 1.077 177 L CA 1.157 55.986 54.840 -0.018 0.000 0.747 177 L CB -0.507 41.533 42.059 -0.033 0.000 0.896 177 L HN 0.468 nan 8.230 nan 0.000 0.432 178 L N 0.191 121.544 121.223 0.218 0.000 2.046 178 L HA -0.201 4.139 4.340 0.000 0.000 0.208 178 L C 2.319 179.306 176.870 0.195 0.000 1.077 178 L CA 1.731 56.722 54.840 0.252 0.000 0.747 178 L CB -0.381 41.800 42.059 0.203 0.000 0.896 178 L HN 0.098 nan 8.230 nan 0.000 0.432 179 I N -0.849 119.817 120.570 0.161 0.000 2.264 179 I HA -0.340 3.831 4.170 0.000 0.000 0.248 179 I C 2.585 178.772 176.117 0.116 0.000 1.111 179 I CA 1.562 62.944 61.300 0.138 0.000 1.382 179 I CB -0.317 37.778 38.000 0.159 0.000 1.060 179 I HN 0.478 nan 8.210 nan 0.000 0.418 180 Q N 0.690 120.538 119.800 0.079 0.000 2.016 180 Q HA -0.183 4.157 4.340 0.000 0.000 0.200 180 Q C 2.266 178.241 176.000 -0.041 0.000 0.978 180 Q CA 1.808 57.596 55.803 -0.025 0.000 0.833 180 Q CB -0.126 28.512 28.738 -0.167 0.000 0.895 180 Q HN 0.407 nan 8.270 nan 0.000 0.427 181 F N 0.723 120.700 119.950 0.045 0.000 2.202 181 F HA -0.171 4.357 4.527 0.000 0.000 0.301 181 F C 2.139 177.969 175.800 0.049 0.000 1.082 181 F CA 1.006 59.028 58.000 0.036 0.000 1.313 181 F CB 0.097 39.104 39.000 0.012 0.000 1.024 181 F HN 0.013 nan 8.300 nan 0.000 0.495 182 K N -0.185 120.348 120.400 0.222 0.000 2.439 182 K HA -0.107 4.213 4.320 0.000 0.000 0.197 182 K C 1.334 178.011 176.600 0.128 0.000 1.041 182 K CA 0.611 56.987 56.287 0.147 0.000 0.970 182 K CB -0.038 32.528 32.500 0.110 0.000 0.773 182 K HN 0.276 nan 8.250 nan 0.000 0.479 183 Q N -0.535 119.348 119.800 0.139 0.000 2.320 183 Q HA 0.093 4.433 4.340 0.000 0.000 0.201 183 Q C 0.775 176.877 176.000 0.169 0.000 0.910 183 Q CA 0.486 56.384 55.803 0.158 0.000 0.946 183 Q CB 0.979 29.842 28.738 0.209 0.000 1.062 183 Q HN 0.419 nan 8.270 nan 0.000 0.503 184 G N 1.638 110.535 108.800 0.161 0.000 2.160 184 G HA2 -0.264 3.696 3.960 0.000 0.000 0.251 184 G HA3 -0.264 3.696 3.960 0.000 0.000 0.251 184 G C 0.010 175.000 174.900 0.151 0.000 1.008 184 G CA 0.013 45.211 45.100 0.164 0.000 0.724 184 G HN 0.361 nan 8.290 nan 0.000 0.514 185 L N 0.531 121.814 121.223 0.100 0.000 2.358 185 L HA 0.354 4.694 4.340 0.000 0.000 0.274 185 L C 0.560 177.386 176.870 -0.074 0.000 1.136 185 L CA -0.806 54.041 54.840 0.011 0.000 0.970 185 L CB 0.522 42.551 42.059 -0.050 0.000 1.314 185 L HN -0.014 nan 8.230 nan 0.000 0.427 186 D N 0.551 121.001 120.400 0.084 0.000 2.262 186 D HA 0.021 4.661 4.640 0.000 0.000 0.212 186 D C 1.087 177.481 176.300 0.157 0.000 0.964 186 D CA 0.396 54.548 54.000 0.253 0.000 0.875 186 D CB 0.325 41.280 40.800 0.259 0.000 0.996 186 D HN 0.294 nan 8.370 nan 0.000 0.497 187 R N 0.914 121.446 120.500 0.052 0.000 2.827 187 R HA 0.054 4.395 4.340 0.000 0.000 0.269 187 R C 1.437 177.728 176.300 -0.014 0.000 1.048 187 R CA -0.111 56.002 56.100 0.021 0.000 1.173 187 R CB 0.256 30.559 30.300 0.005 0.000 1.070 187 R HN 0.144 nan 8.270 nan 0.000 0.498 188 M N 0.426 119.998 119.600 -0.045 0.000 2.149 188 M HA -0.162 4.318 4.480 0.000 0.000 0.261 188 M C 0.433 176.747 176.300 0.025 0.000 1.064 188 M CA 1.951 57.208 55.300 -0.073 0.000 1.102 188 M CB 0.082 32.652 32.600 -0.050 0.000 1.369 188 M HN 0.750 nan 8.290 nan 0.000 0.408 189 T N -3.845 110.723 114.554 0.024 0.000 2.916 189 T HA 0.698 5.048 4.350 0.000 0.000 0.292 189 T C 0.652 175.344 174.700 -0.014 0.000 1.055 189 T CA -0.499 61.620 62.100 0.032 0.000 1.009 189 T CB 1.640 70.553 68.868 0.075 0.000 1.118 189 T HN 0.170 nan 8.240 nan 0.000 0.497 190 A N 1.447 124.252 122.820 -0.026 0.000 1.940 190 A HA 0.174 4.494 4.320 0.000 0.000 0.219 190 A C 2.348 179.904 177.584 -0.047 0.000 1.176 190 A CA 2.060 54.070 52.037 -0.044 0.000 0.631 190 A CB -1.627 17.344 19.000 -0.047 0.000 0.814 190 A HN 1.216 nan 8.150 nan 0.000 0.446 191 G N -0.595 108.176 108.800 -0.050 0.000 2.418 191 G HA2 -0.161 3.799 3.960 0.000 0.000 0.217 191 G HA3 -0.161 3.799 3.960 0.000 0.000 0.217 191 G C 1.796 176.651 174.900 -0.076 0.000 1.158 191 G CA 1.352 46.408 45.100 -0.073 0.000 0.771 191 G HN 0.524 nan 8.290 nan 0.000 0.545 192 S N 0.843 116.508 115.700 -0.058 0.000 2.383 192 S HA -0.068 4.403 4.470 0.000 0.000 0.227 192 S C 1.900 176.484 174.600 -0.028 0.000 1.026 192 S CA 1.143 59.312 58.200 -0.052 0.000 0.981 192 S CB -0.202 62.975 63.200 -0.039 0.000 0.818 192 S HN 0.323 nan 8.310 nan 0.000 0.472 193 D N 1.141 121.528 120.400 -0.021 0.000 2.178 193 D HA -0.018 4.623 4.640 0.000 0.000 0.201 193 D C 2.060 178.381 176.300 0.034 0.000 0.980 193 D CA 0.721 54.721 54.000 0.000 0.000 0.842 193 D CB -0.234 40.545 40.800 -0.035 0.000 0.948 193 D HN 0.270 nan 8.370 nan 0.000 0.472 194 S N 0.041 115.746 115.700 0.009 0.000 2.357 194 S HA -0.089 4.381 4.470 0.000 0.000 0.221 194 S C 1.810 176.434 174.600 0.041 0.000 1.031 194 S CA 0.327 58.560 58.200 0.054 0.000 0.982 194 S CB -0.110 63.091 63.200 0.002 0.000 0.853 194 S HN 0.130 nan 8.310 nan 0.000 0.458 195 L N 2.181 123.388 121.223 -0.027 0.000 2.056 195 L HA 0.068 4.408 4.340 0.000 0.000 0.207 195 L C 2.212 179.113 176.870 0.052 0.000 1.078 195 L CA 1.883 56.711 54.840 -0.021 0.000 0.749 195 L CB -0.621 41.367 42.059 -0.119 0.000 0.901 195 L HN 0.160 nan 8.230 nan 0.000 0.433 196 K N -0.683 119.734 120.400 0.029 0.000 2.103 196 K HA -0.155 4.165 4.320 0.000 0.000 0.207 196 K C 1.939 178.618 176.600 0.132 0.000 1.048 196 K CA 1.426 57.733 56.287 0.035 0.000 0.930 196 K CB -0.553 31.969 32.500 0.036 0.000 0.716 196 K HN 0.521 nan 8.250 nan 0.000 0.444 197 G N 0.611 109.564 108.800 0.254 0.000 2.418 197 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 197 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 197 G C 1.322 176.552 174.900 0.549 0.000 1.158 197 G CA 0.599 45.974 45.100 0.458 0.000 0.771 197 G HN 0.411 nan 8.290 nan 0.000 0.545 198 F N 1.244 121.347 119.950 0.256 0.000 2.186 198 F HA 0.111 4.638 4.527 0.000 0.000 0.299 198 F C 2.481 178.396 175.800 0.192 0.000 1.090 198 F CA 1.709 59.797 58.000 0.146 0.000 1.307 198 F CB -0.030 38.847 39.000 -0.205 0.000 1.019 198 F HN 0.089 nan 8.300 nan 0.000 0.489 199 K N 0.038 120.455 120.400 0.029 0.000 2.097 199 K HA -0.150 4.170 4.320 0.000 0.000 0.205 199 K C 1.699 178.235 176.600 -0.107 0.000 1.050 199 K CA 1.599 57.775 56.287 -0.186 0.000 0.938 199 K CB -0.173 32.128 32.500 -0.331 0.000 0.718 199 K HN 0.179 nan 8.250 nan 0.000 0.442 200 D N 0.673 121.073 120.400 0.000 0.000 2.117 200 D HA -0.140 4.500 4.640 0.000 0.000 0.197 200 D C 1.810 178.122 176.300 0.021 0.000 0.987 200 D CA 1.028 55.045 54.000 0.028 0.000 0.829 200 D CB -0.043 40.810 40.800 0.088 0.000 0.961 200 D HN 0.240 nan 8.370 nan 0.000 0.460 201 I N 0.544 121.143 120.570 0.049 0.000 2.202 201 I HA -0.208 3.963 4.170 0.000 0.000 0.242 201 I C 2.075 178.155 176.117 -0.062 0.000 1.091 201 I CA 0.541 61.862 61.300 0.034 0.000 1.368 201 I CB -0.048 38.042 38.000 0.150 0.000 1.058 201 I HN -0.021 nan 8.210 nan 0.000 0.410 202 I N 0.365 120.822 120.570 -0.188 0.000 2.315 202 I HA -0.127 4.043 4.170 0.000 0.000 0.248 202 I C 0.432 176.487 176.117 -0.102 0.000 1.117 202 I CA 1.121 62.292 61.300 -0.216 0.000 1.404 202 I CB -1.434 36.330 38.000 -0.393 0.000 1.071 202 I HN 0.311 nan 8.210 nan 0.000 0.419 203 T N 0.250 114.764 114.554 -0.067 0.000 0.545 203 T HA -0.123 4.227 4.350 0.000 0.000 0.773 203 T C 1.027 175.735 174.700 0.013 0.000 0.992 203 T CA 0.382 62.466 62.100 -0.027 0.000 4.074 203 T CB -0.677 68.176 68.868 -0.025 0.000 2.302 203 T HN 0.224 nan 8.240 nan 0.000 0.398 204 T N 2.202 116.761 114.554 0.007 0.000 2.737 204 T HA -0.174 4.176 4.350 0.000 0.000 0.269 204 T C 2.060 176.818 174.700 0.098 0.000 1.040 204 T CA 1.812 63.937 62.100 0.042 0.000 1.142 204 T CB -0.137 68.736 68.868 0.008 0.000 0.861 204 T HN 0.630 nan 8.240 nan 0.000 0.456 205 K N 0.754 121.184 120.400 0.051 0.000 2.032 205 K HA -0.120 4.200 4.320 0.000 0.000 0.209 205 K C 2.448 179.068 176.600 0.034 0.000 1.048 205 K CA 1.284 57.595 56.287 0.041 0.000 0.927 205 K CB -0.087 32.422 32.500 0.015 0.000 0.712 205 K HN 0.181 nan 8.250 nan 0.000 0.441 206 K N -0.279 120.129 120.400 0.013 0.000 2.116 206 K HA -0.111 4.210 4.320 0.000 0.000 0.203 206 K C 2.057 178.624 176.600 -0.055 0.000 1.052 206 K CA 0.795 57.054 56.287 -0.046 0.000 0.952 206 K CB -0.130 32.314 32.500 -0.093 0.000 0.729 206 K HN 0.073 nan 8.250 nan 0.000 0.446 207 F N 2.220 122.104 119.950 -0.111 0.000 2.095 207 F HA -0.212 4.315 4.527 0.000 0.000 0.298 207 F C 1.914 177.722 175.800 0.012 0.000 1.104 207 F CA 1.722 59.693 58.000 -0.048 0.000 1.232 207 F CB 0.104 39.144 39.000 0.068 0.000 0.987 207 F HN -0.090 nan 8.300 nan 0.000 0.475 208 K N -0.081 120.469 120.400 0.250 0.000 2.209 208 K HA -0.210 4.110 4.320 0.000 0.000 0.204 208 K C 2.060 178.683 176.600 0.039 0.000 1.048 208 K CA 1.432 57.823 56.287 0.173 0.000 0.940 208 K CB -0.152 32.452 32.500 0.173 0.000 0.729 208 K HN 0.241 nan 8.250 nan 0.000 0.451 209 K N 1.001 121.386 120.400 -0.024 0.000 2.044 209 K HA -0.093 4.227 4.320 0.000 0.000 0.204 209 K C 1.951 178.480 176.600 -0.117 0.000 1.049 209 K CA 1.088 57.347 56.287 -0.047 0.000 0.945 209 K CB 0.225 32.700 32.500 -0.043 0.000 0.724 209 K HN 0.088 nan 8.250 nan 0.000 0.440 210 V N -1.611 118.113 119.914 -0.316 0.000 2.951 210 V HA 0.160 4.280 4.120 0.000 0.000 0.255 210 V C 0.511 176.141 176.094 -0.773 0.000 1.088 210 V CA 0.598 62.597 62.300 -0.503 0.000 1.109 210 V CB -0.382 30.937 31.823 -0.839 0.000 0.724 210 V HN 0.106 nan 8.190 nan 0.000 0.471 211 F N 3.529 123.212 119.950 -0.445 0.000 2.449 211 F HA 0.565 5.092 4.527 0.000 0.000 0.329 211 F C -2.366 173.359 175.800 -0.124 0.000 1.245 211 F CA -2.407 55.257 58.000 -0.559 0.000 1.193 211 F CB 1.052 39.646 39.000 -0.677 0.000 1.425 211 F HN 0.089 nan 8.300 nan 0.000 0.544 212 P HA 0.077 nan 4.420 nan 0.000 0.274 212 P C -0.067 177.415 177.300 0.303 0.000 1.231 212 P CA -0.190 63.042 63.100 0.219 0.000 0.790 212 P CB 0.957 32.772 31.700 0.192 0.000 0.951 213 T N 0.603 115.290 114.554 0.221 0.000 2.814 213 T HA 0.386 4.736 4.350 0.000 0.000 0.297 213 T C 0.515 175.309 174.700 0.156 0.000 0.956 213 T CA -0.596 61.617 62.100 0.189 0.000 1.123 213 T CB -0.289 68.661 68.868 0.137 0.000 0.902 213 T HN 0.165 nan 8.240 nan 0.000 0.528 214 L N 2.994 124.300 121.223 0.138 0.000 2.439 214 L HA 0.450 4.790 4.340 0.000 0.000 0.259 214 L C 1.183 178.084 176.870 0.052 0.000 1.129 214 L CA -1.201 53.697 54.840 0.096 0.000 0.803 214 L CB 0.842 42.945 42.059 0.074 0.000 1.161 214 L HN 0.891 nan 8.230 nan 0.000 0.462 215 S N 0.347 116.069 115.700 0.037 0.000 2.572 215 S HA 0.179 4.649 4.470 0.000 0.000 0.279 215 S C 1.116 175.710 174.600 -0.010 0.000 1.341 215 S CA -0.688 57.522 58.200 0.016 0.000 1.043 215 S CB 0.736 63.945 63.200 0.015 0.000 0.887 215 S HN 0.569 nan 8.310 nan 0.000 0.516 216 L N 2.359 123.571 121.223 -0.019 0.000 2.081 216 L HA -0.090 4.250 4.340 0.000 0.000 0.212 216 L C 2.811 179.641 176.870 -0.067 0.000 1.080 216 L CA 1.617 56.430 54.840 -0.045 0.000 0.754 216 L CB -1.279 40.757 42.059 -0.039 0.000 0.893 216 L HN 0.995 nan 8.230 nan 0.000 0.433 217 G N -0.335 108.437 108.800 -0.046 0.000 2.418 217 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 217 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 217 G C 1.627 176.483 174.900 -0.073 0.000 1.158 217 G CA 0.391 45.461 45.100 -0.050 0.000 0.771 217 G HN 0.199 nan 8.290 nan 0.000 0.545 218 L N 0.064 121.256 121.223 -0.050 0.000 2.056 218 L HA -0.049 4.291 4.340 0.000 0.000 0.207 218 L C 2.571 179.382 176.870 -0.099 0.000 1.078 218 L CA 1.752 56.563 54.840 -0.049 0.000 0.749 218 L CB -0.380 41.677 42.059 -0.003 0.000 0.901 218 L HN 0.251 nan 8.230 nan 0.000 0.433 219 D N 0.103 120.441 120.400 -0.103 0.000 2.104 219 D HA -0.274 4.366 4.640 0.000 0.000 0.194 219 D C 2.188 178.334 176.300 -0.256 0.000 0.994 219 D CA 1.470 55.386 54.000 -0.141 0.000 0.830 219 D CB 0.123 40.858 40.800 -0.109 0.000 0.959 219 D HN 0.041 nan 8.370 nan 0.000 0.452 220 K N 0.277 120.496 120.400 -0.302 0.000 2.044 220 K HA -0.220 4.100 4.320 0.000 0.000 0.210 220 K C 2.006 178.074 176.600 -0.885 0.000 1.049 220 K CA 1.574 57.555 56.287 -0.510 0.000 0.927 220 K CB -0.024 32.245 32.500 -0.385 0.000 0.713 220 K HN 0.227 nan 8.250 nan 0.000 0.443 221 E N 0.022 119.838 120.200 -0.640 0.000 2.031 221 E HA -0.184 4.166 4.350 0.000 0.000 0.193 221 E C 2.078 178.279 176.600 -0.665 0.000 0.994 221 E CA 1.525 57.462 56.400 -0.772 0.000 0.800 221 E CB -0.121 29.275 29.700 -0.507 0.000 0.752 221 E HN 0.120 nan 8.360 nan 0.000 0.447 222 V N 2.029 121.750 119.914 -0.323 0.000 2.324 222 V HA -0.297 3.823 4.120 0.000 0.000 0.250 222 V C 2.487 178.483 176.094 -0.164 0.000 1.060 222 V CA 2.416 64.643 62.300 -0.121 0.000 1.042 222 V CB -0.676 31.126 31.823 -0.035 0.000 0.650 222 V HN 0.338 nan 8.190 nan 0.000 0.450 223 R N -1.262 119.061 120.500 -0.295 0.000 2.307 223 R HA -0.068 4.272 4.340 0.000 0.000 0.199 223 R C 1.948 178.137 176.300 -0.185 0.000 1.000 223 R CA 1.068 57.040 56.100 -0.212 0.000 1.023 223 R CB -0.631 29.514 30.300 -0.259 0.000 0.908 223 R HN 0.536 nan 8.270 nan 0.000 0.473 224 Y N 0.509 120.650 120.300 -0.266 0.000 2.421 224 Y HA -0.035 4.515 4.550 0.000 0.000 0.292 224 Y C 2.425 178.301 175.900 -0.040 0.000 1.136 224 Y CA 0.538 58.485 58.100 -0.255 0.000 1.255 224 Y CB 0.149 38.184 38.460 -0.709 0.000 0.991 224 Y HN 0.300 nan 8.280 nan 0.000 0.552 225 A N -1.271 121.627 122.820 0.131 0.000 2.275 225 A HA -0.022 4.298 4.320 0.000 0.000 0.212 225 A C 0.029 177.648 177.584 0.058 0.000 1.201 225 A CA -0.242 51.871 52.037 0.128 0.000 0.843 225 A CB -0.749 18.313 19.000 0.103 0.000 0.873 225 A HN 0.427 nan 8.150 nan 0.000 0.492 226 Y N 0.620 120.910 120.300 -0.017 0.000 2.377 226 Y HA 0.351 4.902 4.550 0.000 0.000 0.330 226 Y C 1.141 177.061 175.900 0.033 0.000 1.108 226 Y CA 0.376 58.473 58.100 -0.005 0.000 1.308 226 Y CB 0.486 38.939 38.460 -0.012 0.000 1.216 226 Y HN 0.175 nan 8.280 nan 0.000 0.518 227 R N 3.112 123.340 120.500 -0.453 0.000 2.555 227 R HA 0.256 4.596 4.340 0.000 0.000 0.312 227 R C 0.896 177.088 176.300 -0.180 0.000 0.938 227 R CA 0.266 56.264 56.100 -0.169 0.000 1.112 227 R CB 0.840 31.104 30.300 -0.059 0.000 1.535 227 R HN 1.039 nan 8.270 nan 0.000 0.525 228 G N 0.564 109.057 108.800 -0.512 0.000 2.523 228 G HA2 -0.276 3.684 3.960 0.000 0.000 0.271 228 G HA3 -0.276 3.684 3.960 0.000 0.000 0.271 228 G C 0.001 174.940 174.900 0.066 0.000 1.146 228 G CA -0.416 44.617 45.100 -0.112 0.000 0.961 228 G HN 0.451 nan 8.290 nan 0.000 0.549 229 G N -1.047 107.858 108.800 0.175 0.000 2.420 229 G HA2 0.673 4.634 3.960 0.000 0.000 0.331 229 G HA3 0.673 4.634 3.960 0.000 0.000 0.331 229 G C -0.930 174.134 174.900 0.274 0.000 1.168 229 G CA -0.039 45.197 45.100 0.227 0.000 0.936 229 G HN 1.143 nan 8.290 nan 0.000 0.479 230 F N 2.445 122.466 119.950 0.117 0.000 2.434 230 F HA 0.482 5.010 4.527 0.000 0.000 0.358 230 F C 0.162 176.014 175.800 0.087 0.000 1.136 230 F CA -0.265 57.794 58.000 0.099 0.000 1.157 230 F CB 0.824 39.800 39.000 -0.039 0.000 1.167 230 F HN 0.215 nan 8.300 nan 0.000 0.539 231 T N 6.349 120.731 114.554 -0.286 0.000 2.864 231 T HA 0.254 4.604 4.350 0.000 0.000 0.310 231 T C -1.687 172.852 174.700 -0.268 0.000 1.040 231 T CA -0.372 61.577 62.100 -0.251 0.000 0.977 231 T CB 0.299 69.174 68.868 0.012 0.000 0.976 231 T HN 0.631 nan 8.240 nan 0.000 0.459 232 W N 4.913 125.796 121.300 -0.696 0.000 3.138 232 W HA 0.706 5.366 4.660 0.000 0.000 0.331 232 W C -2.506 173.904 176.519 -0.181 0.000 1.166 232 W CA -1.258 55.807 57.345 -0.467 0.000 1.212 232 W CB 1.198 30.158 29.460 -0.834 0.000 1.399 232 W HN 0.498 nan 8.180 nan 0.000 0.514 233 L N 6.523 127.300 121.223 -0.743 0.000 2.333 233 L HA 0.487 4.827 4.340 0.000 0.000 0.280 233 L C -0.448 175.654 176.870 -1.279 0.000 1.004 233 L CA -0.485 53.939 54.840 -0.694 0.000 0.820 233 L CB 1.312 43.264 42.059 -0.180 0.000 1.247 233 L HN 0.517 nan 8.230 nan 0.000 0.416 234 N N 3.418 121.406 118.700 -1.187 0.000 2.452 234 N HA -0.040 4.700 4.740 0.000 0.000 0.266 234 N C 0.517 175.864 175.510 -0.273 0.000 1.209 234 N CA 0.339 52.925 53.050 -0.773 0.000 0.929 234 N CB 0.681 39.008 38.487 -0.268 0.000 1.063 234 N HN 0.707 nan 8.380 nan 0.000 0.472 235 D N 3.057 123.369 120.400 -0.146 0.000 2.158 235 D HA -0.226 4.414 4.640 0.000 0.000 0.197 235 D C 1.490 177.736 176.300 -0.091 0.000 0.995 235 D CA 1.056 55.021 54.000 -0.059 0.000 0.846 235 D CB 0.214 41.030 40.800 0.026 0.000 0.941 235 D HN 0.622 nan 8.370 nan 0.000 0.456 236 R N -0.352 120.043 120.500 -0.175 0.000 2.139 236 R HA -0.158 4.182 4.340 0.000 0.000 0.243 236 R C 1.718 177.744 176.300 -0.457 0.000 1.145 236 R CA 1.200 57.080 56.100 -0.368 0.000 0.976 236 R CB -0.140 29.808 30.300 -0.586 0.000 0.866 236 R HN 0.189 nan 8.270 nan 0.000 0.449 237 F N -0.062 119.832 119.950 -0.095 0.000 2.721 237 F HA 0.204 4.731 4.527 0.000 0.000 0.301 237 F C 0.623 176.403 175.800 -0.033 0.000 1.096 237 F CA -0.461 57.495 58.000 -0.073 0.000 1.308 237 F CB 0.295 39.203 39.000 -0.152 0.000 1.086 237 F HN -0.192 nan 8.300 nan 0.000 0.587 238 K N 2.211 122.661 120.400 0.083 0.000 2.472 238 K HA -0.085 4.235 4.320 0.000 0.000 0.280 238 K C 0.373 177.023 176.600 0.083 0.000 1.028 238 K CA 0.376 56.704 56.287 0.069 0.000 1.045 238 K CB 0.036 32.547 32.500 0.019 0.000 0.902 238 K HN 0.269 nan 8.250 nan 0.000 0.478 239 E N 1.917 122.178 120.200 0.101 0.000 2.269 239 E HA -0.271 4.079 4.350 0.000 0.000 0.223 239 E C -1.132 175.533 176.600 0.107 0.000 1.244 239 E CA 0.920 57.372 56.400 0.087 0.000 0.713 239 E CB -0.713 29.012 29.700 0.041 0.000 1.178 239 E HN 0.504 nan 8.360 nan 0.000 0.370 240 K N 0.734 121.229 120.400 0.158 0.000 2.471 240 K HA 0.264 4.584 4.320 0.000 0.000 0.252 240 K C -0.441 176.292 176.600 0.221 0.000 0.938 240 K CA -0.550 55.838 56.287 0.167 0.000 0.796 240 K CB 1.857 34.451 32.500 0.157 0.000 1.161 240 K HN 0.062 nan 8.250 nan 0.000 0.425 241 E N 4.823 125.146 120.200 0.205 0.000 2.265 241 E HA 0.090 4.441 4.350 0.000 0.000 0.272 241 E C -0.399 176.335 176.600 0.223 0.000 1.067 241 E CA -0.205 56.339 56.400 0.240 0.000 0.900 241 E CB 0.371 30.201 29.700 0.217 0.000 1.017 241 E HN 0.453 nan 8.360 nan 0.000 0.431 242 I N 1.168 121.896 120.570 0.263 0.000 2.982 242 I HA 0.707 4.877 4.170 0.000 0.000 0.312 242 I C 0.705 176.966 176.117 0.239 0.000 1.041 242 I CA -1.011 60.447 61.300 0.265 0.000 1.053 242 I CB 1.619 39.810 38.000 0.318 0.000 1.248 242 I HN 0.474 nan 8.210 nan 0.000 0.471 243 G N 1.612 110.536 108.800 0.207 0.000 2.735 243 G HA2 0.257 4.217 3.960 0.000 0.000 0.192 243 G HA3 0.257 4.217 3.960 0.000 0.000 0.192 243 G C -0.364 174.647 174.900 0.185 0.000 1.547 243 G CA -0.597 44.599 45.100 0.160 0.000 1.080 243 G HN 0.786 nan 8.290 nan 0.000 0.569 244 E N -0.403 119.842 120.200 0.075 0.000 2.392 244 E HA 0.459 4.809 4.350 0.000 0.000 0.264 244 E C 0.187 176.625 176.600 -0.269 0.000 1.024 244 E CA 0.361 56.728 56.400 -0.054 0.000 0.903 244 E CB 1.027 30.716 29.700 -0.020 0.000 0.963 244 E HN 0.572 nan 8.360 nan 0.000 0.432 245 G N 1.567 109.845 108.800 -0.869 0.000 2.649 245 G HA2 0.545 4.505 3.960 0.000 0.000 0.290 245 G HA3 0.545 4.505 3.960 0.000 0.000 0.290 245 G C -1.097 173.119 174.900 -1.141 0.000 1.426 245 G CA -0.828 43.665 45.100 -1.012 0.000 0.794 245 G HN 0.443 nan 8.290 nan 0.000 0.483 246 M N -0.598 118.706 119.600 -0.494 0.000 2.658 246 M HA 0.865 5.345 4.480 0.000 0.000 0.295 246 M C -1.663 174.602 176.300 -0.058 0.000 1.248 246 M CA -1.035 54.131 55.300 -0.224 0.000 0.843 246 M CB 2.191 34.688 32.600 -0.171 0.000 1.749 246 M HN 0.329 nan 8.290 nan 0.000 0.464 247 V N 1.729 121.582 119.914 -0.102 0.000 2.628 247 V HA 0.645 4.765 4.120 0.000 0.000 0.306 247 V C -1.397 174.593 176.094 -0.174 0.000 1.045 247 V CA -0.354 61.882 62.300 -0.107 0.000 0.905 247 V CB 2.023 33.758 31.823 -0.146 0.000 0.997 247 V HN 0.766 nan 8.190 nan 0.000 0.436 248 F N 1.575 121.639 119.950 0.191 0.000 2.529 248 F HA 0.550 5.077 4.527 0.000 0.000 0.320 248 F C -0.134 175.972 175.800 0.510 0.000 1.118 248 F CA -0.538 57.667 58.000 0.340 0.000 0.915 248 F CB 1.952 41.109 39.000 0.260 0.000 1.161 248 F HN 0.435 nan 8.300 nan 0.000 0.445 249 D N 1.483 122.227 120.400 0.573 0.000 2.362 249 D HA 0.524 5.165 4.640 0.000 0.000 0.247 249 D C -1.027 175.340 176.300 0.112 0.000 1.050 249 D CA -0.295 53.906 54.000 0.335 0.000 0.839 249 D CB 2.304 43.220 40.800 0.193 0.000 1.283 249 D HN 0.122 nan 8.370 nan 0.000 0.477 250 V N 3.298 123.022 119.914 -0.317 0.000 2.614 250 V HA 0.092 4.212 4.120 0.000 0.000 0.291 250 V C 0.313 176.291 176.094 -0.193 0.000 1.049 250 V CA -0.532 61.443 62.300 -0.541 0.000 1.038 250 V CB 0.645 31.984 31.823 -0.808 0.000 0.980 250 V HN 0.518 nan 8.190 nan 0.000 0.481 251 N N 3.541 122.175 118.700 -0.110 0.000 2.400 251 N HA 0.065 4.806 4.740 0.000 0.000 0.267 251 N C 0.345 175.829 175.510 -0.043 0.000 1.208 251 N CA 0.205 53.237 53.050 -0.029 0.000 0.951 251 N CB 0.676 39.174 38.487 0.019 0.000 1.227 251 N HN 0.831 nan 8.380 nan 0.000 0.488 252 S N 0.751 116.440 115.700 -0.019 0.000 3.625 252 S HA -0.181 4.289 4.470 0.000 0.000 0.426 252 S C 1.225 175.805 174.600 -0.035 0.000 0.884 252 S CA -0.035 58.169 58.200 0.008 0.000 1.322 252 S CB -1.236 61.980 63.200 0.027 0.000 0.905 252 S HN 0.583 nan 8.310 nan 0.000 0.586 253 L N 1.368 122.535 121.223 -0.094 0.000 1.978 253 L HA -0.170 4.170 4.340 0.000 0.000 0.218 253 L C 1.893 178.605 176.870 -0.264 0.000 1.075 253 L CA 2.245 56.939 54.840 -0.244 0.000 0.767 253 L CB -0.563 41.281 42.059 -0.360 0.000 0.890 253 L HN 0.663 nan 8.230 nan 0.000 0.434 254 Y N -0.606 119.632 120.300 -0.104 0.000 2.153 254 Y HA -0.066 4.484 4.550 0.000 0.000 0.289 254 Y C -0.208 175.639 175.900 -0.089 0.000 1.127 254 Y CA 1.458 59.461 58.100 -0.162 0.000 1.131 254 Y CB -2.093 36.182 38.460 -0.308 0.000 0.995 254 Y HN 0.248 nan 8.280 nan 0.000 0.505 255 P HA -0.245 nan 4.420 nan 0.000 0.217 255 P C 1.234 178.587 177.300 0.089 0.000 1.148 255 P CA 2.266 65.423 63.100 0.095 0.000 0.828 255 P CB -0.132 31.631 31.700 0.106 0.000 0.783 256 A N -0.459 122.382 122.820 0.035 0.000 1.873 256 A HA -0.219 4.101 4.320 0.000 0.000 0.215 256 A C 2.207 179.820 177.584 0.049 0.000 1.186 256 A CA 1.374 53.431 52.037 0.033 0.000 0.616 256 A CB -1.129 17.847 19.000 -0.040 0.000 0.823 256 A HN 0.100 nan 8.150 nan 0.000 0.442 257 Q N -0.325 119.472 119.800 -0.006 0.000 2.084 257 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 257 Q C 2.075 178.104 176.000 0.048 0.000 0.978 257 Q CA 1.714 57.512 55.803 -0.007 0.000 0.844 257 Q CB -0.640 28.115 28.738 0.028 0.000 0.898 257 Q HN 0.777 nan 8.270 nan 0.000 0.426 258 M N -0.970 118.672 119.600 0.070 0.000 2.296 258 M HA -0.145 4.335 4.480 0.000 0.000 0.265 258 M C 1.801 178.282 176.300 0.302 0.000 1.064 258 M CA 1.190 56.555 55.300 0.108 0.000 1.109 258 M CB -0.256 32.152 32.600 -0.320 0.000 1.396 258 M HN 0.125 nan 8.290 nan 0.000 0.430 259 Y N -0.184 120.188 120.300 0.119 0.000 2.365 259 Y HA -0.097 4.453 4.550 0.000 0.000 0.293 259 Y C 1.955 177.908 175.900 0.088 0.000 1.119 259 Y CA 1.434 59.621 58.100 0.145 0.000 1.203 259 Y CB 0.459 38.987 38.460 0.113 0.000 1.026 259 Y HN 0.120 nan 8.280 nan 0.000 0.549 260 S N -1.253 114.499 115.700 0.087 0.000 2.727 260 S HA 0.254 4.724 4.470 0.000 0.000 0.249 260 S C 0.260 174.774 174.600 -0.144 0.000 1.079 260 S CA -0.503 57.685 58.200 -0.020 0.000 0.912 260 S CB 0.321 63.549 63.200 0.046 0.000 0.861 260 S HN 0.006 nan 8.310 nan 0.000 0.484 261 R N 1.475 121.836 120.500 -0.231 0.000 2.679 261 R HA 0.297 4.637 4.340 0.000 0.000 0.269 261 R C -0.422 175.722 176.300 -0.260 0.000 1.076 261 R CA -0.630 55.163 56.100 -0.511 0.000 1.160 261 R CB 0.041 29.767 30.300 -0.958 0.000 1.054 261 R HN 0.183 nan 8.270 nan 0.000 0.507 262 L N 3.025 124.107 121.223 -0.234 0.000 2.433 262 L HA 0.191 4.532 4.340 0.000 0.000 0.275 262 L C -0.579 176.396 176.870 0.175 0.000 1.128 262 L CA 0.669 55.525 54.840 0.026 0.000 0.875 262 L CB -0.061 42.066 42.059 0.114 0.000 1.171 262 L HN 0.358 nan 8.230 nan 0.000 0.463 263 L N 7.049 128.342 121.223 0.117 0.000 2.323 263 L HA 0.683 5.023 4.340 0.000 0.000 0.265 263 L C -2.253 174.642 176.870 0.041 0.000 1.012 263 L CA -1.932 52.982 54.840 0.123 0.000 0.820 263 L CB 2.284 44.471 42.059 0.214 0.000 1.334 263 L HN 0.467 nan 8.230 nan 0.000 0.427 264 P HA 0.294 nan 4.420 nan 0.000 0.281 264 P C -1.865 175.596 177.300 0.268 0.000 1.249 264 P CA -0.222 62.858 63.100 -0.034 0.000 0.810 264 P CB 1.082 32.522 31.700 -0.432 0.000 1.008 265 Y N -1.283 119.072 120.300 0.092 0.000 2.597 265 Y HA 0.669 5.219 4.550 0.000 0.000 0.340 265 Y C 0.146 176.078 175.900 0.053 0.000 1.097 265 Y CA -0.518 57.547 58.100 -0.057 0.000 1.037 265 Y CB 0.825 39.113 38.460 -0.286 0.000 1.305 265 Y HN 0.933 nan 8.280 nan 0.000 0.463 266 G N 1.497 110.275 108.800 -0.036 0.000 2.693 266 G HA2 -0.147 3.813 3.960 0.000 0.000 0.226 266 G HA3 -0.147 3.813 3.960 0.000 0.000 0.226 266 G C -1.061 173.974 174.900 0.225 0.000 1.354 266 G CA -0.160 44.947 45.100 0.011 0.000 0.873 266 G HN 0.983 nan 8.290 nan 0.000 0.562 267 E N 1.598 121.891 120.200 0.155 0.000 2.324 267 E HA 0.516 4.866 4.350 0.000 0.000 0.271 267 E C -1.704 175.001 176.600 0.176 0.000 1.028 267 E CA -0.885 55.625 56.400 0.183 0.000 0.890 267 E CB 0.643 30.417 29.700 0.124 0.000 1.004 267 E HN 0.394 nan 8.360 nan 0.000 0.431 268 P HA 0.218 nan 4.420 nan 0.000 0.274 268 P C -0.623 176.614 177.300 -0.105 0.000 1.237 268 P CA -0.100 62.909 63.100 -0.152 0.000 0.793 268 P CB 0.644 32.148 31.700 -0.326 0.000 0.977 269 I N 1.140 121.602 120.570 -0.179 0.000 2.382 269 I HA 0.183 4.353 4.170 0.000 0.000 0.286 269 I C -0.230 175.857 176.117 -0.050 0.000 1.002 269 I CA -1.074 60.135 61.300 -0.151 0.000 1.135 269 I CB 1.615 39.410 38.000 -0.342 0.000 1.288 269 I HN -0.019 nan 8.210 nan 0.000 0.448 270 V N 7.343 127.235 119.914 -0.036 0.000 2.637 270 V HA 0.140 4.260 4.120 0.000 0.000 0.296 270 V C -0.193 175.940 176.094 0.065 0.000 1.046 270 V CA 0.151 62.431 62.300 -0.033 0.000 1.066 270 V CB 0.256 32.066 31.823 -0.022 0.000 0.968 270 V HN 0.541 nan 8.190 nan 0.000 0.483 271 F N 1.971 121.930 119.950 0.016 0.000 2.588 271 F HA 0.789 5.316 4.527 0.000 0.000 0.314 271 F C -0.389 175.432 175.800 0.035 0.000 1.069 271 F CA -1.196 56.808 58.000 0.006 0.000 0.931 271 F CB 1.338 40.334 39.000 -0.005 0.000 1.260 271 F HN 0.301 nan 8.300 nan 0.000 0.465 272 E N 1.561 121.889 120.200 0.213 0.000 2.231 272 E HA 0.548 4.898 4.350 0.000 0.000 0.277 272 E C 0.553 177.288 176.600 0.225 0.000 0.999 272 E CA 0.400 56.879 56.400 0.132 0.000 0.827 272 E CB 1.334 31.082 29.700 0.079 0.000 1.101 272 E HN 1.141 nan 8.360 nan 0.000 0.393 273 G N 2.664 111.564 108.800 0.165 0.000 2.598 273 G HA2 -0.307 3.653 3.960 0.000 0.000 0.244 273 G HA3 -0.307 3.653 3.960 0.000 0.000 0.244 273 G C -0.096 174.972 174.900 0.280 0.000 1.302 273 G CA 0.060 45.267 45.100 0.178 0.000 0.903 273 G HN 0.542 nan 8.290 nan 0.000 0.575 274 K N -0.412 120.043 120.400 0.092 0.000 2.355 274 K HA 0.354 4.674 4.320 0.000 0.000 0.270 274 K C 0.165 176.695 176.600 -0.117 0.000 1.003 274 K CA -0.387 55.798 56.287 -0.170 0.000 0.957 274 K CB 0.251 32.361 32.500 -0.649 0.000 0.939 274 K HN 0.665 nan 8.250 nan 0.000 0.482 275 Y N 4.313 124.414 120.300 -0.332 0.000 2.442 275 Y HA 0.222 4.772 4.550 0.000 0.000 0.330 275 Y C -0.480 175.103 175.900 -0.529 0.000 1.129 275 Y CA -0.489 57.130 58.100 -0.802 0.000 1.365 275 Y CB 0.654 38.505 38.460 -1.014 0.000 1.233 275 Y HN 0.273 nan 8.280 nan 0.000 0.529 276 V N 5.714 124.957 119.914 -1.118 0.000 2.483 276 V HA 0.238 4.359 4.120 0.000 0.000 0.295 276 V C -0.217 175.148 176.094 -1.214 0.000 1.035 276 V CA -1.338 60.459 62.300 -0.838 0.000 0.896 276 V CB 1.043 32.584 31.823 -0.470 0.000 0.986 276 V HN 1.006 nan 8.190 nan 0.000 0.447 277 W N 5.051 125.902 121.300 -0.749 0.000 2.385 277 W HA 0.148 4.808 4.660 0.000 0.000 0.336 277 W C -0.831 175.513 176.519 -0.292 0.000 1.351 277 W CA 0.630 57.745 57.345 -0.382 0.000 1.295 277 W CB 0.690 30.102 29.460 -0.081 0.000 1.239 277 W HN 0.924 nan 8.180 nan 0.000 0.565 278 D N 5.217 125.049 120.400 -0.948 0.000 2.542 278 D HA 0.042 4.682 4.640 0.000 0.000 0.252 278 D C 1.137 176.859 176.300 -0.964 0.000 1.222 278 D CA -0.285 53.284 54.000 -0.718 0.000 0.895 278 D CB 1.129 41.723 40.800 -0.344 0.000 1.207 278 D HN 0.623 nan 8.370 nan 0.000 0.558 279 E N 2.161 121.897 120.200 -0.773 0.000 2.204 279 E HA -0.185 4.165 4.350 0.000 0.000 0.195 279 E C 0.305 176.755 176.600 -0.250 0.000 0.990 279 E CA 0.939 57.063 56.400 -0.460 0.000 0.821 279 E CB 0.159 29.839 29.700 -0.033 0.000 0.750 279 E HN 0.321 nan 8.360 nan 0.000 0.477 280 D N -0.336 119.967 120.400 -0.161 0.000 2.323 280 D HA -0.049 4.591 4.640 0.000 0.000 0.209 280 D C -0.186 175.977 176.300 -0.229 0.000 0.973 280 D CA 0.805 54.740 54.000 -0.107 0.000 0.874 280 D CB 0.217 41.030 40.800 0.021 0.000 0.930 280 D HN 0.280 nan 8.370 nan 0.000 0.521 281 Y N -0.058 120.131 120.300 -0.185 0.000 2.511 281 Y HA 0.215 4.765 4.550 0.000 0.000 0.356 281 Y C -1.789 174.064 175.900 -0.078 0.000 1.002 281 Y CA -1.665 56.377 58.100 -0.097 0.000 1.127 281 Y CB 1.617 40.046 38.460 -0.053 0.000 1.137 281 Y HN -0.088 nan 8.280 nan 0.000 0.652 282 P HA -0.006 nan 4.420 nan 0.000 0.240 282 P C 0.017 177.408 177.300 0.153 0.000 1.190 282 P CA 0.890 63.925 63.100 -0.109 0.000 0.781 282 P CB 1.073 32.739 31.700 -0.058 0.000 0.931 283 L N 1.328 122.627 121.223 0.127 0.000 2.334 283 L HA 0.458 4.798 4.340 0.000 0.000 0.275 283 L C 0.674 177.743 176.870 0.332 0.000 1.036 283 L CA -0.816 54.093 54.840 0.116 0.000 0.807 283 L CB 1.010 42.910 42.059 -0.264 0.000 1.231 283 L HN 0.158 nan 8.230 nan 0.000 0.438 284 H N 1.837 121.066 119.070 0.265 0.000 3.037 284 H HA 0.527 5.083 4.556 0.000 0.000 0.355 284 H C -1.722 173.914 175.328 0.514 0.000 1.263 284 H CA -0.934 55.330 56.048 0.360 0.000 1.129 284 H CB 1.690 31.344 29.762 -0.180 0.000 1.861 284 H HN 0.442 nan 8.280 nan 0.000 0.546 285 I N 1.914 122.836 120.570 0.587 0.000 2.404 285 I HA 0.183 4.353 4.170 0.000 0.000 0.293 285 I C -0.438 175.945 176.117 0.443 0.000 0.992 285 I CA -0.590 60.958 61.300 0.413 0.000 1.149 285 I CB 2.021 40.325 38.000 0.507 0.000 1.315 285 I HN 0.462 nan 8.210 nan 0.000 0.446 286 Q N 5.318 125.319 119.800 0.334 0.000 2.333 286 Q HA 0.232 4.572 4.340 0.000 0.000 0.268 286 Q C -0.793 175.209 176.000 0.003 0.000 1.007 286 Q CA -0.521 55.456 55.803 0.290 0.000 0.810 286 Q CB 1.075 30.084 28.738 0.450 0.000 1.264 286 Q HN 0.590 nan 8.270 nan 0.000 0.452 287 H N 6.017 124.780 119.070 -0.511 0.000 2.911 287 H HA 0.302 4.858 4.556 0.000 0.000 0.273 287 H C -0.902 174.136 175.328 -0.483 0.000 1.157 287 H CA -0.286 55.140 56.048 -1.036 0.000 1.402 287 H CB 0.400 28.971 29.762 -1.985 0.000 1.463 287 H HN 0.668 nan 8.280 nan 0.000 0.475 288 I N 4.749 125.111 120.570 -0.347 0.000 2.822 288 I HA 0.450 4.620 4.170 0.000 0.000 0.312 288 I C -0.810 175.114 176.117 -0.321 0.000 1.011 288 I CA -1.025 60.076 61.300 -0.331 0.000 1.105 288 I CB 1.598 39.467 38.000 -0.220 0.000 1.291 288 I HN 0.622 nan 8.210 nan 0.000 0.474 289 R N 4.074 124.394 120.500 -0.299 0.000 2.725 289 R HA 0.695 5.035 4.340 0.000 0.000 0.277 289 R C -1.528 174.692 176.300 -0.133 0.000 0.987 289 R CA -0.322 55.672 56.100 -0.176 0.000 0.901 289 R CB 2.016 32.210 30.300 -0.176 0.000 1.207 289 R HN 0.957 nan 8.270 nan 0.000 0.463 290 C N -0.883 118.391 119.300 -0.043 0.000 3.132 290 C HA 0.434 4.894 4.460 0.000 0.000 0.336 290 C C -1.544 173.463 174.990 0.029 0.000 1.387 290 C CA -1.001 58.014 59.018 -0.004 0.000 1.202 290 C CB 1.053 28.798 27.740 0.007 0.000 1.451 290 C HN 0.875 nan 8.230 nan 0.000 0.433 291 E N -0.028 120.200 120.200 0.047 0.000 2.263 291 E HA 0.876 5.226 4.350 0.000 0.000 0.264 291 E C -1.292 175.397 176.600 0.147 0.000 0.923 291 E CA -0.348 56.020 56.400 -0.054 0.000 0.802 291 E CB 2.237 31.879 29.700 -0.097 0.000 1.228 291 E HN 0.685 nan 8.360 nan 0.000 0.417 292 F N -1.184 118.835 119.950 0.116 0.000 2.645 292 F HA 0.621 5.148 4.527 0.000 0.000 0.310 292 F C -0.967 174.984 175.800 0.251 0.000 1.102 292 F CA -1.065 57.057 58.000 0.202 0.000 0.952 292 F CB 1.358 40.373 39.000 0.025 0.000 1.326 292 F HN 0.069 nan 8.300 nan 0.000 0.456 293 E N 2.115 122.675 120.200 0.600 0.000 2.256 293 E HA 0.349 4.700 4.350 0.000 0.000 0.268 293 E C -1.440 175.427 176.600 0.445 0.000 0.877 293 E CA -0.927 55.746 56.400 0.455 0.000 0.757 293 E CB 2.969 32.850 29.700 0.302 0.000 1.183 293 E HN 0.836 nan 8.360 nan 0.000 0.418 294 L N 2.641 124.048 121.223 0.308 0.000 2.499 294 L HA 0.083 4.423 4.340 0.000 0.000 0.273 294 L C 0.206 177.012 176.870 -0.108 0.000 1.195 294 L CA 0.414 55.161 54.840 -0.156 0.000 0.882 294 L CB 0.209 42.177 42.059 -0.153 0.000 1.133 294 L HN 0.286 nan 8.230 nan 0.000 0.483 295 K N 4.225 124.472 120.400 -0.255 0.000 2.382 295 K HA 0.058 4.378 4.320 0.000 0.000 0.275 295 K C -0.015 176.556 176.600 -0.048 0.000 1.009 295 K CA -0.119 56.051 56.287 -0.195 0.000 0.970 295 K CB 0.370 32.577 32.500 -0.488 0.000 0.934 295 K HN 0.609 nan 8.250 nan 0.000 0.479 296 E N 0.667 120.875 120.200 0.014 0.000 2.384 296 E HA 0.003 4.353 4.350 0.000 0.000 0.266 296 E C 0.532 177.146 176.600 0.024 0.000 1.012 296 E CA 0.680 57.103 56.400 0.038 0.000 0.901 296 E CB 0.546 30.270 29.700 0.040 0.000 0.967 296 E HN 0.837 nan 8.360 nan 0.000 0.435 297 G N 3.344 112.094 108.800 -0.082 0.000 2.136 297 G HA2 -0.280 3.680 3.960 0.000 0.000 0.242 297 G HA3 -0.280 3.680 3.960 0.000 0.000 0.242 297 G C -0.636 173.541 174.900 -1.205 0.000 0.989 297 G CA 0.224 45.034 45.100 -0.483 0.000 0.682 297 G HN 0.479 nan 8.290 nan 0.000 0.522 298 Y N -0.704 119.155 120.300 -0.735 0.000 2.524 298 Y HA 0.693 5.243 4.550 0.000 0.000 0.344 298 Y C 0.948 176.640 175.900 -0.347 0.000 1.012 298 Y CA -1.201 56.500 58.100 -0.666 0.000 1.068 298 Y CB 1.253 39.367 38.460 -0.578 0.000 1.249 298 Y HN 0.113 nan 8.280 nan 0.000 0.468 299 I N 4.964 125.492 120.570 -0.071 0.000 2.474 299 I HA 0.214 4.384 4.170 0.000 0.000 0.287 299 I C -2.252 173.730 176.117 -0.225 0.000 1.048 299 I CA -1.888 59.262 61.300 -0.250 0.000 1.383 299 I CB 0.791 38.535 38.000 -0.425 0.000 1.412 299 I HN 0.316 nan 8.210 nan 0.000 0.531 300 P HA 0.112 nan 4.420 nan 0.000 0.271 300 P C -0.104 177.160 177.300 -0.060 0.000 1.216 300 P CA 0.019 63.063 63.100 -0.093 0.000 0.776 300 P CB 0.883 32.640 31.700 0.095 0.000 0.881 301 T N 1.217 115.898 114.554 0.211 0.000 3.075 301 T HA 0.240 4.590 4.350 0.000 0.000 0.251 301 T C 0.831 175.727 174.700 0.326 0.000 0.979 301 T CA 0.073 62.249 62.100 0.127 0.000 1.033 301 T CB -0.028 68.783 68.868 -0.095 0.000 1.104 301 T HN 0.233 nan 8.240 nan 0.000 0.473 302 I N 2.129 122.786 120.570 0.145 0.000 2.575 302 I HA 0.354 4.524 4.170 0.000 0.000 0.285 302 I C 0.065 176.222 176.117 0.066 0.000 1.085 302 I CA -0.099 61.154 61.300 -0.078 0.000 1.403 302 I CB 0.690 38.318 38.000 -0.622 0.000 1.409 302 I HN 0.091 nan 8.210 nan 0.000 0.557 303 Q N 5.902 125.703 119.800 0.000 0.000 2.285 303 Q HA 0.578 4.918 4.340 0.000 0.000 0.269 303 Q C -1.495 174.519 176.000 0.022 0.000 1.030 303 Q CA -0.623 55.139 55.803 -0.068 0.000 0.788 303 Q CB 2.305 30.875 28.738 -0.281 0.000 1.266 303 Q HN 0.590 nan 8.270 nan 0.000 0.438 304 I N 4.182 124.801 120.570 0.082 0.000 2.354 304 I HA 0.251 4.421 4.170 0.000 0.000 0.286 304 I C 0.424 176.667 176.117 0.211 0.000 1.007 304 I CA -0.404 60.981 61.300 0.142 0.000 1.167 304 I CB 1.371 39.479 38.000 0.179 0.000 1.320 304 I HN 0.598 nan 8.210 nan 0.000 0.458 305 K N 5.111 125.617 120.400 0.177 0.000 2.005 305 K HA 0.049 4.369 4.320 0.000 0.000 0.214 305 K C 0.584 177.237 176.600 0.089 0.000 1.030 305 K CA 0.545 56.940 56.287 0.180 0.000 0.955 305 K CB -0.079 32.485 32.500 0.106 0.000 0.767 305 K HN 0.520 nan 8.250 nan 0.000 0.446 306 R N 1.459 121.975 120.500 0.027 0.000 2.309 306 R HA 0.228 4.568 4.340 0.000 0.000 0.331 306 R C -0.678 175.620 176.300 -0.003 0.000 1.116 306 R CA 0.014 56.089 56.100 -0.041 0.000 0.970 306 R CB 0.826 31.106 30.300 -0.034 0.000 1.024 306 R HN -0.001 nan 8.270 nan 0.000 0.472 307 S N 1.678 117.372 115.700 -0.011 0.000 2.547 307 S HA 0.302 4.772 4.470 0.000 0.000 0.270 307 S C 0.551 175.081 174.600 -0.116 0.000 1.150 307 S CA -0.995 57.200 58.200 -0.008 0.000 0.850 307 S CB 1.429 64.699 63.200 0.117 0.000 1.118 307 S HN 0.801 nan 8.310 nan 0.000 0.461 308 R N 1.042 121.325 120.500 -0.361 0.000 2.091 308 R HA -0.038 4.302 4.340 0.000 0.000 0.238 308 R C 0.166 176.104 176.300 -0.602 0.000 1.136 308 R CA 1.765 57.450 56.100 -0.692 0.000 0.959 308 R CB -0.287 29.180 30.300 -1.388 0.000 0.856 308 R HN 0.635 nan 8.270 nan 0.000 0.437 309 F N -0.239 119.768 119.950 0.096 0.000 2.963 309 F HA 0.197 4.725 4.527 0.000 0.000 0.321 309 F C -0.002 175.865 175.800 0.112 0.000 1.234 309 F CA -1.289 56.760 58.000 0.082 0.000 1.296 309 F CB -0.257 38.765 39.000 0.036 0.000 0.981 309 F HN -0.023 nan 8.300 nan 0.000 0.507 310 Y N 1.669 122.014 120.300 0.075 0.000 2.397 310 Y HA 0.318 4.868 4.550 0.000 0.000 0.335 310 Y C 0.639 176.582 175.900 0.073 0.000 1.213 310 Y CA -0.399 57.740 58.100 0.066 0.000 1.391 310 Y CB 0.832 39.304 38.460 0.020 0.000 1.293 310 Y HN 0.205 nan 8.280 nan 0.000 0.557 311 K N 3.258 123.254 120.400 -0.674 0.000 2.684 311 K HA 0.214 4.534 4.320 0.000 0.000 0.189 311 K C 0.688 176.859 176.600 -0.716 0.000 1.154 311 K CA 0.252 55.999 56.287 -0.900 0.000 1.109 311 K CB 0.036 32.343 32.500 -0.322 0.000 0.826 311 K HN 1.024 nan 8.250 nan 0.000 0.501 312 G N 1.209 109.655 108.800 -0.590 0.000 3.311 312 G HA2 -0.185 3.775 3.960 0.000 0.000 0.207 312 G HA3 -0.185 3.775 3.960 0.000 0.000 0.207 312 G C 0.673 175.563 174.900 -0.017 0.000 1.195 312 G CA 0.243 45.306 45.100 -0.062 0.000 1.429 312 G HN 0.215 nan 8.290 nan 0.000 0.523 313 N N 0.296 118.942 118.700 -0.089 0.000 2.482 313 N HA 0.019 4.759 4.740 0.000 0.000 0.179 313 N C 1.206 176.674 175.510 -0.071 0.000 1.039 313 N CA 0.289 53.318 53.050 -0.036 0.000 0.884 313 N CB 0.304 38.803 38.487 0.019 0.000 1.113 313 N HN 0.724 nan 8.380 nan 0.000 0.440 314 E N -0.801 119.372 120.200 -0.046 0.000 2.349 314 E HA 0.110 4.460 4.350 0.000 0.000 0.262 314 E C -0.901 175.701 176.600 0.002 0.000 1.088 314 E CA -0.561 55.877 56.400 0.063 0.000 0.899 314 E CB 0.482 30.247 29.700 0.107 0.000 1.044 314 E HN 0.053 nan 8.360 nan 0.000 0.420 315 Y N 0.925 121.343 120.300 0.197 0.000 2.299 315 Y HA 0.241 4.791 4.550 0.000 0.000 0.326 315 Y C 0.120 176.155 175.900 0.226 0.000 1.164 315 Y CA -0.666 57.550 58.100 0.193 0.000 1.234 315 Y CB 0.950 39.516 38.460 0.176 0.000 1.219 315 Y HN 0.349 nan 8.280 nan 0.000 0.497 316 L N 4.061 125.503 121.223 0.366 0.000 2.305 316 L HA 0.234 4.574 4.340 0.000 0.000 0.281 316 L C 1.410 178.580 176.870 0.499 0.000 1.085 316 L CA -0.349 54.723 54.840 0.386 0.000 0.813 316 L CB 1.132 43.447 42.059 0.427 0.000 1.157 316 L HN 0.696 nan 8.230 nan 0.000 0.436 317 K N 1.207 121.851 120.400 0.405 0.000 2.243 317 K HA 0.049 4.369 4.320 0.000 0.000 0.201 317 K C 0.428 177.299 176.600 0.452 0.000 1.051 317 K CA 0.435 56.945 56.287 0.372 0.000 0.970 317 K CB 0.527 33.175 32.500 0.246 0.000 0.755 317 K HN 0.594 nan 8.250 nan 0.000 0.465 318 S N -1.886 114.050 115.700 0.393 0.000 2.596 318 S HA 0.229 4.699 4.470 0.000 0.000 0.270 318 S C 0.138 174.613 174.600 -0.209 0.000 1.155 318 S CA -0.575 57.720 58.200 0.157 0.000 0.827 318 S CB 1.651 64.887 63.200 0.059 0.000 1.130 318 S HN 0.029 nan 8.310 nan 0.000 0.467 319 S N 1.003 116.307 115.700 -0.660 0.000 2.481 319 S HA 0.215 4.686 4.470 0.000 0.000 0.231 319 S C 1.597 175.988 174.600 -0.348 0.000 0.996 319 S CA 1.207 58.930 58.200 -0.794 0.000 0.942 319 S CB -0.523 62.209 63.200 -0.779 0.000 0.768 319 S HN 1.775 nan 8.310 nan 0.000 0.520 320 G N 0.103 108.763 108.800 -0.233 0.000 2.179 320 G HA2 -0.175 3.786 3.960 0.000 0.000 0.260 320 G HA3 -0.175 3.786 3.960 0.000 0.000 0.260 320 G C 0.948 175.728 174.900 -0.200 0.000 0.977 320 G CA 0.372 45.373 45.100 -0.165 0.000 0.641 320 G HN 1.457 nan 8.290 nan 0.000 0.533 321 G N -1.155 107.506 108.800 -0.231 0.000 2.157 321 G HA2 -0.037 3.923 3.960 0.000 0.000 0.248 321 G HA3 -0.037 3.923 3.960 0.000 0.000 0.248 321 G C 0.000 174.750 174.900 -0.250 0.000 0.979 321 G CA 1.305 46.273 45.100 -0.221 0.000 0.650 321 G HN 1.344 nan 8.290 nan 0.000 0.529 322 E N -0.851 119.175 120.200 -0.291 0.000 2.339 322 E HA 0.755 5.105 4.350 0.000 0.000 0.262 322 E C 0.074 176.569 176.600 -0.175 0.000 0.934 322 E CA -0.985 55.236 56.400 -0.298 0.000 0.802 322 E CB 1.144 30.478 29.700 -0.609 0.000 1.275 322 E HN 0.193 nan 8.360 nan 0.000 0.427 323 I N 2.312 122.838 120.570 -0.074 0.000 2.312 323 I HA 0.358 4.528 4.170 0.000 0.000 0.291 323 I C -0.044 176.097 176.117 0.040 0.000 1.031 323 I CA -0.637 60.646 61.300 -0.029 0.000 1.293 323 I CB 1.189 39.182 38.000 -0.011 0.000 1.403 323 I HN 0.491 nan 8.210 nan 0.000 0.484 324 A N 5.590 128.432 122.820 0.036 0.000 2.425 324 A HA 0.175 4.495 4.320 0.000 0.000 0.249 324 A C -0.202 177.441 177.584 0.097 0.000 1.084 324 A CA -0.067 52.047 52.037 0.128 0.000 0.781 324 A CB 0.211 19.384 19.000 0.289 0.000 1.019 324 A HN 0.723 nan 8.150 nan 0.000 0.490 325 D N 2.426 122.893 120.400 0.112 0.000 2.421 325 D HA 0.525 5.165 4.640 0.000 0.000 0.254 325 D C -1.098 175.281 176.300 0.132 0.000 1.238 325 D CA -0.116 53.943 54.000 0.099 0.000 0.919 325 D CB 0.542 41.411 40.800 0.115 0.000 1.152 325 D HN 0.483 nan 8.370 nan 0.000 0.552 326 L N 0.060 121.349 121.223 0.110 0.000 2.350 326 L HA 0.778 5.118 4.340 0.000 0.000 0.260 326 L C -1.082 175.865 176.870 0.129 0.000 1.015 326 L CA -1.080 53.850 54.840 0.151 0.000 0.821 326 L CB 1.895 44.011 42.059 0.095 0.000 1.370 326 L HN 0.047 nan 8.230 nan 0.000 0.416 327 W N 2.012 123.360 121.300 0.079 0.000 2.417 327 W HA 0.789 5.449 4.660 0.000 0.000 0.315 327 W C -1.011 175.533 176.519 0.041 0.000 1.045 327 W CA -0.186 57.217 57.345 0.096 0.000 1.221 327 W CB 1.587 31.107 29.460 0.099 0.000 1.309 327 W HN 0.218 nan 8.180 nan 0.000 0.453 328 L N 3.470 124.806 121.223 0.187 0.000 2.381 328 L HA 0.509 4.849 4.340 0.000 0.000 0.268 328 L C 0.574 177.419 176.870 -0.041 0.000 0.997 328 L CA -1.096 53.766 54.840 0.037 0.000 0.818 328 L CB 1.971 44.024 42.059 -0.011 0.000 1.310 328 L HN 0.431 nan 8.230 nan 0.000 0.416 329 S N -0.121 115.447 115.700 -0.221 0.000 2.593 329 S HA 0.049 4.519 4.470 0.000 0.000 0.269 329 S C 0.884 175.293 174.600 -0.319 0.000 1.334 329 S CA -0.029 57.924 58.200 -0.412 0.000 1.015 329 S CB 0.649 63.263 63.200 -0.977 0.000 0.912 329 S HN 0.804 nan 8.310 nan 0.000 0.541 330 N N 1.285 119.784 118.700 -0.335 0.000 2.205 330 N HA -0.166 4.574 4.740 0.000 0.000 0.186 330 N C 1.242 176.637 175.510 -0.191 0.000 1.015 330 N CA 1.315 54.196 53.050 -0.283 0.000 0.862 330 N CB -0.738 37.596 38.487 -0.255 0.000 0.986 330 N HN 0.382 nan 8.380 nan 0.000 0.429 331 V N 1.285 121.010 119.914 -0.316 0.000 2.287 331 V HA -0.252 3.868 4.120 0.000 0.000 0.248 331 V C 1.865 177.786 176.094 -0.288 0.000 1.053 331 V CA 2.073 64.077 62.300 -0.493 0.000 1.027 331 V CB -0.635 30.598 31.823 -0.984 0.000 0.646 331 V HN 0.342 nan 8.190 nan 0.000 0.447 332 D N -0.111 120.122 120.400 -0.278 0.000 2.117 332 D HA -0.137 4.503 4.640 0.000 0.000 0.197 332 D C 2.023 178.257 176.300 -0.110 0.000 0.987 332 D CA 1.251 55.144 54.000 -0.179 0.000 0.829 332 D CB -0.205 40.486 40.800 -0.182 0.000 0.961 332 D HN 0.372 nan 8.370 nan 0.000 0.460 333 L N 1.403 122.571 121.223 -0.093 0.000 2.056 333 L HA -0.116 4.224 4.340 0.000 0.000 0.207 333 L C 1.952 178.830 176.870 0.012 0.000 1.078 333 L CA 1.742 56.566 54.840 -0.027 0.000 0.749 333 L CB -0.445 41.629 42.059 0.024 0.000 0.901 333 L HN -0.127 nan 8.230 nan 0.000 0.433 334 E N -0.730 119.481 120.200 0.017 0.000 2.110 334 E HA -0.241 4.109 4.350 0.000 0.000 0.193 334 E C 2.089 178.737 176.600 0.080 0.000 0.988 334 E CA 1.429 57.865 56.400 0.059 0.000 0.804 334 E CB -0.279 29.458 29.700 0.063 0.000 0.745 334 E HN 0.404 nan 8.360 nan 0.000 0.458 335 L N 0.453 121.716 121.223 0.067 0.000 2.056 335 L HA -0.119 4.221 4.340 0.000 0.000 0.207 335 L C 2.200 179.110 176.870 0.066 0.000 1.078 335 L CA 1.604 56.489 54.840 0.074 0.000 0.749 335 L CB -0.255 41.801 42.059 -0.005 0.000 0.901 335 L HN 0.199 nan 8.230 nan 0.000 0.433 336 M N -1.000 118.614 119.600 0.022 0.000 2.086 336 M HA -0.264 4.216 4.480 0.000 0.000 0.261 336 M C 2.201 178.577 176.300 0.126 0.000 1.067 336 M CA 1.791 57.127 55.300 0.061 0.000 1.116 336 M CB -0.117 32.429 32.600 -0.089 0.000 1.348 336 M HN 0.152 nan 8.290 nan 0.000 0.407 337 K N -0.130 120.308 120.400 0.064 0.000 2.103 337 K HA -0.251 4.069 4.320 0.000 0.000 0.207 337 K C 1.878 178.479 176.600 0.001 0.000 1.048 337 K CA 1.961 58.273 56.287 0.042 0.000 0.930 337 K CB -0.229 32.297 32.500 0.043 0.000 0.716 337 K HN 0.506 nan 8.250 nan 0.000 0.444 338 E N 0.131 120.342 120.200 0.017 0.000 2.107 338 E HA -0.159 4.191 4.350 0.000 0.000 0.191 338 E C 1.695 178.055 176.600 -0.400 0.000 0.982 338 E CA 0.978 57.321 56.400 -0.095 0.000 0.809 338 E CB 0.158 29.881 29.700 0.037 0.000 0.756 338 E HN 0.420 nan 8.360 nan 0.000 0.459 339 H N -1.915 116.951 119.070 -0.340 0.000 2.525 339 H HA 0.058 4.614 4.556 0.000 0.000 0.275 339 H C -0.119 174.805 175.328 -0.674 0.000 0.984 339 H CA 0.452 56.148 56.048 -0.586 0.000 1.264 339 H CB 0.518 30.095 29.762 -0.307 0.000 1.432 339 H HN 0.116 nan 8.280 nan 0.000 0.549 340 Y N 0.339 120.537 120.300 -0.170 0.000 2.562 340 Y HA 0.205 4.755 4.550 0.000 0.000 0.343 340 Y C -0.131 175.714 175.900 -0.091 0.000 1.025 340 Y CA -1.212 56.836 58.100 -0.087 0.000 1.082 340 Y CB 1.379 39.810 38.460 -0.049 0.000 1.264 340 Y HN -0.103 nan 8.280 nan 0.000 0.478 341 D N 2.358 122.851 120.400 0.155 0.000 2.249 341 D HA 0.365 5.005 4.640 0.000 0.000 0.246 341 D C -0.793 175.548 176.300 0.069 0.000 1.114 341 D CA -0.036 53.978 54.000 0.023 0.000 0.854 341 D CB 1.141 41.962 40.800 0.034 0.000 1.132 341 D HN 0.341 nan 8.370 nan 0.000 0.461 342 L N 2.771 123.938 121.223 -0.092 0.000 2.309 342 L HA 0.412 4.753 4.340 0.000 0.000 0.282 342 L C -0.698 176.034 176.870 -0.230 0.000 1.036 342 L CA -0.842 53.986 54.840 -0.020 0.000 0.806 342 L CB 0.682 42.741 42.059 -0.000 0.000 1.220 342 L HN 0.266 nan 8.230 nan 0.000 0.429 343 Y N 0.302 120.627 120.300 0.041 0.000 2.499 343 Y HA 0.251 4.801 4.550 0.000 0.000 0.347 343 Y C 0.428 176.318 175.900 -0.017 0.000 0.987 343 Y CA -1.317 56.787 58.100 0.008 0.000 1.044 343 Y CB 1.418 39.875 38.460 -0.004 0.000 1.245 343 Y HN 0.628 nan 8.280 nan 0.000 0.461 344 N N -0.838 117.939 118.700 0.128 0.000 2.714 344 N HA -0.175 4.565 4.740 0.000 0.000 0.252 344 N C -1.231 174.269 175.510 -0.016 0.000 1.014 344 N CA 0.005 53.083 53.050 0.048 0.000 0.735 344 N CB -1.012 37.499 38.487 0.040 0.000 0.924 344 N HN 0.190 nan 8.380 nan 0.000 0.540 345 V N 0.524 120.408 119.914 -0.051 0.000 2.529 345 V HA 0.035 4.156 4.120 0.000 0.000 0.292 345 V C 0.788 176.740 176.094 -0.236 0.000 1.028 345 V CA 0.627 62.816 62.300 -0.184 0.000 1.074 345 V CB 1.152 32.831 31.823 -0.240 0.000 0.958 345 V HN 0.240 nan 8.190 nan 0.000 0.481 346 E N 3.447 123.463 120.200 -0.308 0.000 2.199 346 E HA 0.435 4.785 4.350 0.000 0.000 0.265 346 E C -1.686 174.709 176.600 -0.342 0.000 0.882 346 E CA -0.681 55.586 56.400 -0.223 0.000 0.759 346 E CB 1.606 31.222 29.700 -0.139 0.000 1.148 346 E HN 0.640 nan 8.360 nan 0.000 0.412 347 Y N 3.585 123.847 120.300 -0.063 0.000 2.353 347 Y HA 0.205 4.755 4.550 0.000 0.000 0.340 347 Y C 0.671 176.506 175.900 -0.108 0.000 0.972 347 Y CA -0.378 57.681 58.100 -0.069 0.000 1.157 347 Y CB 0.678 39.149 38.460 0.017 0.000 1.157 347 Y HN 0.555 nan 8.280 nan 0.000 0.495 348 I N 1.130 121.629 120.570 -0.117 0.000 2.512 348 I HA 0.001 4.171 4.170 0.000 0.000 0.247 348 I C 0.830 176.905 176.117 -0.070 0.000 1.094 348 I CA 0.808 62.004 61.300 -0.174 0.000 1.427 348 I CB 0.015 37.740 38.000 -0.458 0.000 1.149 348 I HN 0.598 nan 8.210 nan 0.000 0.438 349 S N -1.663 113.970 115.700 -0.111 0.000 2.654 349 S HA 0.763 5.233 4.470 0.000 0.000 0.267 349 S C -0.585 173.805 174.600 -0.350 0.000 1.151 349 S CA -0.211 57.902 58.200 -0.145 0.000 0.873 349 S CB 0.794 63.944 63.200 -0.084 0.000 1.181 349 S HN 0.523 nan 8.310 nan 0.000 0.489 350 G N -0.468 107.859 108.800 -0.788 0.000 2.489 350 G HA2 0.573 4.533 3.960 0.000 0.000 0.305 350 G HA3 0.573 4.533 3.960 0.000 0.000 0.305 350 G C -2.397 171.981 174.900 -0.871 0.000 1.311 350 G CA -0.691 43.901 45.100 -0.846 0.000 0.813 350 G HN 1.073 nan 8.290 nan 0.000 0.480 351 L N 0.395 121.468 121.223 -0.251 0.000 2.436 351 L HA 0.569 4.909 4.340 0.000 0.000 0.268 351 L C -0.322 176.677 176.870 0.215 0.000 0.974 351 L CA -0.973 53.837 54.840 -0.049 0.000 0.826 351 L CB 2.545 44.582 42.059 -0.036 0.000 1.291 351 L HN 0.815 nan 8.230 nan 0.000 0.406 352 K N 1.394 121.863 120.400 0.116 0.000 2.267 352 K HA 0.837 5.157 4.320 0.000 0.000 0.246 352 K C -1.541 174.967 176.600 -0.152 0.000 0.954 352 K CA -0.670 55.724 56.287 0.179 0.000 0.824 352 K CB 2.220 34.955 32.500 0.392 0.000 1.167 352 K HN 0.201 nan 8.250 nan 0.000 0.431 353 F N 0.526 120.679 119.950 0.338 0.000 2.565 353 F HA 0.389 4.916 4.527 0.000 0.000 0.313 353 F C -0.048 175.659 175.800 -0.154 0.000 1.091 353 F CA -1.108 56.989 58.000 0.162 0.000 0.915 353 F CB 2.079 41.092 39.000 0.023 0.000 1.208 353 F HN 0.325 nan 8.300 nan 0.000 0.453 354 K N 1.557 121.696 120.400 -0.435 0.000 2.440 354 K HA 0.566 4.887 4.320 0.000 0.000 0.270 354 K C -0.313 176.069 176.600 -0.363 0.000 0.980 354 K CA -0.082 55.758 56.287 -0.744 0.000 0.953 354 K CB 0.577 32.326 32.500 -1.252 0.000 0.925 354 K HN 0.730 nan 8.250 nan 0.000 0.497 355 A N 1.275 124.028 122.820 -0.113 0.000 2.527 355 A HA 0.726 5.046 4.320 0.000 0.000 0.293 355 A C -0.721 176.987 177.584 0.207 0.000 1.117 355 A CA -0.519 51.572 52.037 0.091 0.000 0.723 355 A CB 2.363 21.379 19.000 0.027 0.000 1.313 355 A HN 0.588 nan 8.150 nan 0.000 0.411 356 T N -1.422 113.216 114.554 0.139 0.000 2.786 356 T HA 0.513 4.863 4.350 0.000 0.000 0.316 356 T C 0.443 175.136 174.700 -0.012 0.000 1.503 356 T CA 0.557 62.673 62.100 0.026 0.000 1.019 356 T CB 1.193 69.993 68.868 -0.113 0.000 1.415 356 T HN 1.528 nan 8.240 nan 0.000 0.496 357 T N -1.332 113.192 114.554 -0.050 0.000 2.985 357 T HA 0.310 4.660 4.350 0.000 0.000 0.254 357 T C 1.551 176.198 174.700 -0.088 0.000 1.021 357 T CA 0.814 62.878 62.100 -0.060 0.000 0.957 357 T CB 0.135 68.960 68.868 -0.071 0.000 1.047 357 T HN 0.707 nan 8.240 nan 0.000 0.511 358 G N 0.834 109.564 108.800 -0.117 0.000 3.371 358 G HA2 0.358 4.319 3.960 0.000 0.000 0.248 358 G HA3 0.358 4.319 3.960 0.000 0.000 0.248 358 G C 1.065 175.889 174.900 -0.127 0.000 1.161 358 G CA -0.281 44.742 45.100 -0.127 0.000 0.796 358 G HN 0.453 nan 8.290 nan 0.000 0.539 359 L N -1.012 120.105 121.223 -0.177 0.000 2.156 359 L HA 0.165 4.505 4.340 0.000 0.000 0.208 359 L C 1.846 178.624 176.870 -0.154 0.000 1.095 359 L CA 1.026 55.690 54.840 -0.293 0.000 0.770 359 L CB -0.082 41.656 42.059 -0.535 0.000 0.914 359 L HN 0.298 nan 8.230 nan 0.000 0.439 360 F N -1.577 118.512 119.950 0.232 0.000 2.704 360 F HA 0.102 4.629 4.527 0.000 0.000 0.304 360 F C 2.117 178.140 175.800 0.372 0.000 1.094 360 F CA -0.237 57.989 58.000 0.378 0.000 1.275 360 F CB 0.157 39.317 39.000 0.267 0.000 1.073 360 F HN -0.201 nan 8.300 nan 0.000 0.586 361 K N 0.815 121.384 120.400 0.282 0.000 2.032 361 K HA -0.190 4.130 4.320 0.000 0.000 0.209 361 K C 1.387 178.186 176.600 0.331 0.000 1.048 361 K CA 1.942 58.321 56.287 0.153 0.000 0.927 361 K CB -0.249 32.168 32.500 -0.139 0.000 0.712 361 K HN 0.265 nan 8.250 nan 0.000 0.441 362 D N 0.208 120.772 120.400 0.274 0.000 2.117 362 D HA -0.183 4.457 4.640 0.000 0.000 0.197 362 D C 1.840 178.345 176.300 0.342 0.000 0.987 362 D CA 1.052 55.197 54.000 0.242 0.000 0.829 362 D CB -0.276 40.623 40.800 0.164 0.000 0.961 362 D HN 0.128 nan 8.370 nan 0.000 0.460 363 F N 1.762 121.947 119.950 0.392 0.000 2.134 363 F HA -0.133 4.394 4.527 0.000 0.000 0.299 363 F C 2.254 178.369 175.800 0.525 0.000 1.097 363 F CA 1.088 59.400 58.000 0.519 0.000 1.264 363 F CB -0.191 39.266 39.000 0.762 0.000 1.001 363 F HN -0.173 nan 8.300 nan 0.000 0.479 364 I N 0.087 121.003 120.570 0.576 0.000 2.202 364 I HA -0.274 3.896 4.170 0.000 0.000 0.242 364 I C 2.056 178.322 176.117 0.249 0.000 1.091 364 I CA 1.382 62.926 61.300 0.407 0.000 1.368 364 I CB -0.635 37.695 38.000 0.550 0.000 1.058 364 I HN 0.074 nan 8.210 nan 0.000 0.410 365 D N 1.090 121.668 120.400 0.296 0.000 2.106 365 D HA -0.251 4.390 4.640 0.000 0.000 0.191 365 D C 2.020 178.367 176.300 0.077 0.000 0.997 365 D CA 1.426 55.536 54.000 0.183 0.000 0.834 365 D CB -0.284 40.626 40.800 0.183 0.000 0.956 365 D HN 0.257 nan 8.370 nan 0.000 0.448 366 K N -0.349 120.043 120.400 -0.013 0.000 2.034 366 K HA -0.201 4.119 4.320 0.000 0.000 0.214 366 K C 2.189 178.623 176.600 -0.277 0.000 1.051 366 K CA 1.666 57.821 56.287 -0.221 0.000 0.931 366 K CB -0.350 31.914 32.500 -0.394 0.000 0.715 366 K HN 0.211 nan 8.250 nan 0.000 0.446 367 W N 0.356 121.591 121.300 -0.108 0.000 2.523 367 W HA 0.026 4.686 4.660 0.000 0.000 0.278 367 W C 2.319 178.810 176.519 -0.046 0.000 1.236 367 W CA 0.824 58.097 57.345 -0.120 0.000 1.306 367 W CB -0.222 29.069 29.460 -0.281 0.000 1.101 367 W HN 0.083 nan 8.180 nan 0.000 0.577 368 T N -0.089 114.569 114.554 0.173 0.000 2.746 368 T HA -0.306 4.044 4.350 0.000 0.000 0.267 368 T C 1.340 176.094 174.700 0.090 0.000 1.039 368 T CA 1.644 63.807 62.100 0.104 0.000 1.142 368 T CB -0.705 68.195 68.868 0.054 0.000 0.866 368 T HN 0.150 nan 8.240 nan 0.000 0.444 369 Y N 1.765 122.052 120.300 -0.022 0.000 2.070 369 Y HA -0.151 4.400 4.550 0.000 0.000 0.280 369 Y C 2.100 177.972 175.900 -0.046 0.000 1.148 369 Y CA 1.037 59.109 58.100 -0.045 0.000 1.125 369 Y CB -0.602 37.812 38.460 -0.075 0.000 0.975 369 Y HN 0.147 nan 8.280 nan 0.000 0.492 370 I N 0.441 120.990 120.570 -0.035 0.000 2.194 370 I HA -0.389 3.782 4.170 0.000 0.000 0.246 370 I C 2.644 178.718 176.117 -0.072 0.000 1.093 370 I CA 1.932 63.174 61.300 -0.096 0.000 1.355 370 I CB -0.548 37.424 38.000 -0.046 0.000 1.046 370 I HN 0.256 nan 8.210 nan 0.000 0.413 371 K N 0.784 121.192 120.400 0.013 0.000 2.001 371 K HA -0.256 4.065 4.320 0.000 0.000 0.214 371 K C 2.172 178.728 176.600 -0.073 0.000 1.050 371 K CA 2.556 58.841 56.287 -0.002 0.000 0.934 371 K CB -0.238 32.284 32.500 0.036 0.000 0.718 371 K HN 0.475 nan 8.250 nan 0.000 0.443 372 T N -2.408 112.081 114.554 -0.107 0.000 2.942 372 T HA -0.035 4.315 4.350 0.000 0.000 0.265 372 T C 1.952 176.537 174.700 -0.191 0.000 1.062 372 T CA 1.555 63.579 62.100 -0.126 0.000 1.139 372 T CB -0.414 68.391 68.868 -0.104 0.000 0.883 372 T HN 0.124 nan 8.240 nan 0.000 0.468 373 T N 1.529 115.888 114.554 -0.324 0.000 2.962 373 T HA 0.139 4.489 4.350 0.000 0.000 0.270 373 T C 1.055 175.628 174.700 -0.211 0.000 1.088 373 T CA 0.811 62.690 62.100 -0.368 0.000 1.127 373 T CB -0.170 68.283 68.868 -0.691 0.000 0.883 373 T HN 0.448 nan 8.240 nan 0.000 0.493 374 S N -0.526 115.076 115.700 -0.162 0.000 2.798 374 S HA 0.617 5.087 4.470 0.000 0.000 0.312 374 S C -1.076 173.468 174.600 -0.094 0.000 1.122 374 S CA -0.742 57.391 58.200 -0.112 0.000 0.949 374 S CB 1.418 64.564 63.200 -0.091 0.000 1.235 374 S HN 0.073 nan 8.310 nan 0.000 0.552 375 E N -0.781 119.366 120.200 -0.087 0.000 2.446 375 E HA 0.585 4.935 4.350 0.000 0.000 0.276 375 E C 0.344 176.877 176.600 -0.113 0.000 0.969 375 E CA 0.407 56.753 56.400 -0.089 0.000 0.800 375 E CB 1.256 30.914 29.700 -0.071 0.000 1.341 375 E HN 0.942 nan 8.360 nan 0.000 0.460 376 G N 1.398 110.122 108.800 -0.127 0.000 2.574 376 G HA2 -0.341 3.619 3.960 0.000 0.000 0.286 376 G HA3 -0.341 3.619 3.960 0.000 0.000 0.286 376 G C 1.018 175.724 174.900 -0.325 0.000 1.212 376 G CA 1.359 46.358 45.100 -0.167 0.000 0.979 376 G HN 0.905 nan 8.290 nan 0.000 0.557 377 A N -0.684 121.894 122.820 -0.403 0.000 1.869 377 A HA -0.063 4.257 4.320 0.000 0.000 0.218 377 A C 2.572 179.815 177.584 -0.568 0.000 1.203 377 A CA 3.322 54.870 52.037 -0.816 0.000 0.638 377 A CB -0.537 18.223 19.000 -0.400 0.000 0.831 377 A HN 1.057 nan 8.150 nan 0.000 0.450 378 I N -0.117 120.299 120.570 -0.257 0.000 2.264 378 I HA -0.249 3.921 4.170 0.000 0.000 0.248 378 I C 2.378 178.434 176.117 -0.102 0.000 1.111 378 I CA 2.022 63.252 61.300 -0.117 0.000 1.382 378 I CB -1.220 36.754 38.000 -0.043 0.000 1.060 378 I HN 0.471 nan 8.210 nan 0.000 0.418 379 K N 0.599 120.908 120.400 -0.152 0.000 2.097 379 K HA -0.191 4.129 4.320 0.000 0.000 0.205 379 K C 2.143 178.665 176.600 -0.130 0.000 1.050 379 K CA 1.159 57.379 56.287 -0.112 0.000 0.938 379 K CB 0.184 32.613 32.500 -0.118 0.000 0.718 379 K HN 0.264 nan 8.250 nan 0.000 0.442 380 Q N 0.677 120.317 119.800 -0.266 0.000 2.083 380 Q HA -0.080 4.261 4.340 0.000 0.000 0.198 380 Q C 2.245 178.180 176.000 -0.109 0.000 0.969 380 Q CA 1.013 56.675 55.803 -0.235 0.000 0.838 380 Q CB -0.291 28.174 28.738 -0.456 0.000 0.900 380 Q HN 0.359 nan 8.270 nan 0.000 0.436 381 L N 0.265 121.393 121.223 -0.158 0.000 2.046 381 L HA -0.163 4.177 4.340 0.000 0.000 0.208 381 L C 2.405 179.208 176.870 -0.112 0.000 1.077 381 L CA 1.122 55.926 54.840 -0.060 0.000 0.747 381 L CB -0.706 41.336 42.059 -0.029 0.000 0.896 381 L HN 0.132 nan 8.230 nan 0.000 0.432 382 A N 0.189 123.003 122.820 -0.012 0.000 1.908 382 A HA -0.239 4.082 4.320 0.000 0.000 0.218 382 A C 2.333 179.901 177.584 -0.027 0.000 1.181 382 A CA 1.826 53.910 52.037 0.080 0.000 0.627 382 A CB -0.347 18.804 19.000 0.252 0.000 0.818 382 A HN 0.315 nan 8.150 nan 0.000 0.445 383 K N -0.482 119.917 120.400 -0.002 0.000 2.002 383 K HA -0.022 4.298 4.320 0.000 0.000 0.209 383 K C 1.943 178.553 176.600 0.017 0.000 1.048 383 K CA 1.324 57.625 56.287 0.024 0.000 0.930 383 K CB -0.395 32.132 32.500 0.045 0.000 0.714 383 K HN 0.425 nan 8.250 nan 0.000 0.438 384 L N 0.598 121.835 121.223 0.024 0.000 2.013 384 L HA -0.266 4.074 4.340 0.000 0.000 0.212 384 L C 2.511 179.340 176.870 -0.068 0.000 1.073 384 L CA 1.207 56.060 54.840 0.022 0.000 0.753 384 L CB -0.297 41.795 42.059 0.055 0.000 0.890 384 L HN 0.370 nan 8.230 nan 0.000 0.432 385 M N -0.903 118.555 119.600 -0.237 0.000 2.149 385 M HA -0.223 4.257 4.480 0.000 0.000 0.261 385 M C 2.254 178.513 176.300 -0.069 0.000 1.064 385 M CA 1.734 56.812 55.300 -0.370 0.000 1.102 385 M CB -0.910 30.940 32.600 -1.251 0.000 1.369 385 M HN 0.279 nan 8.290 nan 0.000 0.408 386 L N -0.242 120.957 121.223 -0.040 0.000 2.131 386 L HA -0.157 4.183 4.340 0.000 0.000 0.206 386 L C 1.691 178.650 176.870 0.149 0.000 1.087 386 L CA 0.770 55.692 54.840 0.137 0.000 0.767 386 L CB -0.485 41.637 42.059 0.104 0.000 0.917 386 L HN 0.286 nan 8.230 nan 0.000 0.441 387 N N -1.305 117.451 118.700 0.093 0.000 2.412 387 N HA -0.022 4.718 4.740 0.000 0.000 0.184 387 N C 1.610 177.165 175.510 0.075 0.000 1.101 387 N CA 0.456 53.567 53.050 0.101 0.000 0.881 387 N CB 0.402 38.946 38.487 0.096 0.000 0.969 387 N HN 0.068 nan 8.380 nan 0.000 0.459 388 S N 0.421 116.147 115.700 0.042 0.000 2.503 388 S HA 0.122 4.592 4.470 0.000 0.000 0.215 388 S C 1.640 176.217 174.600 -0.039 0.000 1.003 388 S CA -0.286 57.909 58.200 -0.008 0.000 0.910 388 S CB 0.300 63.483 63.200 -0.029 0.000 0.790 388 S HN 0.149 nan 8.310 nan 0.000 0.514 389 L N 1.562 122.783 121.223 -0.004 0.000 1.988 389 L HA -0.022 4.318 4.340 0.000 0.000 0.207 389 L C 2.061 178.899 176.870 -0.052 0.000 1.071 389 L CA 1.860 56.653 54.840 -0.080 0.000 0.744 389 L CB -1.177 40.791 42.059 -0.152 0.000 0.893 389 L HN 0.390 nan 8.230 nan 0.000 0.433 390 Y N 0.692 120.958 120.300 -0.057 0.000 2.069 390 Y HA -0.240 4.311 4.550 0.000 0.000 0.278 390 Y C 2.236 178.151 175.900 0.026 0.000 1.175 390 Y CA 2.014 60.115 58.100 0.002 0.000 1.134 390 Y CB -1.301 37.111 38.460 -0.081 0.000 0.965 390 Y HN 0.208 nan 8.280 nan 0.000 0.498 391 G N 1.049 109.386 108.800 -0.771 0.000 2.507 391 G HA2 -0.317 3.643 3.960 0.000 0.000 0.221 391 G HA3 -0.317 3.643 3.960 0.000 0.000 0.221 391 G C 1.758 176.358 174.900 -0.499 0.000 1.119 391 G CA 1.199 45.833 45.100 -0.777 0.000 0.751 391 G HN 0.320 nan 8.290 nan 0.000 0.574 392 K N -0.030 120.139 120.400 -0.385 0.000 2.147 392 K HA 0.003 4.323 4.320 0.000 0.000 0.205 392 K C 2.115 178.455 176.600 -0.433 0.000 1.049 392 K CA 0.698 56.748 56.287 -0.395 0.000 0.936 392 K CB -0.440 31.792 32.500 -0.446 0.000 0.722 392 K HN 0.499 nan 8.250 nan 0.000 0.446 393 F N 0.579 120.392 119.950 -0.229 0.000 2.293 393 F HA 0.023 4.550 4.527 0.000 0.000 0.297 393 F C 1.346 177.050 175.800 -0.160 0.000 1.089 393 F CA 0.352 58.264 58.000 -0.148 0.000 1.377 393 F CB -0.046 38.915 39.000 -0.065 0.000 1.051 393 F HN -0.170 nan 8.300 nan 0.000 0.511 394 A N 0.584 123.342 122.820 -0.104 0.000 3.157 394 A HA 0.512 4.832 4.320 0.000 0.000 0.276 394 A C 0.152 177.546 177.584 -0.316 0.000 1.524 394 A CA -0.056 51.868 52.037 -0.189 0.000 1.236 394 A CB -0.794 18.175 19.000 -0.051 0.000 1.173 394 A HN 0.149 nan 8.150 nan 0.000 0.595 395 S N 0.717 116.259 115.700 -0.262 0.000 2.599 395 S HA 0.650 5.120 4.470 0.000 0.000 0.287 395 S C -0.597 173.867 174.600 -0.227 0.000 1.105 395 S CA -0.724 57.329 58.200 -0.245 0.000 0.899 395 S CB 1.220 64.302 63.200 -0.198 0.000 1.100 395 S HN 0.759 nan 8.310 nan 0.000 0.482 396 N N 0.582 119.160 118.700 -0.203 0.000 2.492 396 N HA 0.575 5.315 4.740 0.000 0.000 0.289 396 N C -1.856 173.574 175.510 -0.134 0.000 1.133 396 N CA -1.775 51.170 53.050 -0.175 0.000 0.961 396 N CB 1.139 39.525 38.487 -0.169 0.000 1.186 396 N HN 0.418 nan 8.380 nan 0.000 0.493 397 P HA 0.031 nan 4.420 nan 0.000 0.253 397 P C -0.759 176.492 177.300 -0.082 0.000 1.260 397 P CA 0.280 63.323 63.100 -0.094 0.000 0.800 397 P CB 0.056 31.705 31.700 -0.085 0.000 1.162 398 D N 0.712 121.061 120.400 -0.085 0.000 2.312 398 D HA 0.102 4.742 4.640 0.000 0.000 0.252 398 D C 0.199 176.457 176.300 -0.071 0.000 1.150 398 D CA -0.130 53.828 54.000 -0.070 0.000 0.870 398 D CB 1.352 42.113 40.800 -0.066 0.000 1.153 398 D HN -0.168 nan 8.370 nan 0.000 0.457 399 V N 3.473 123.351 119.914 -0.060 0.000 3.017 399 V HA 0.038 4.158 4.120 0.000 0.000 0.354 399 V C 0.355 176.423 176.094 -0.043 0.000 1.389 399 V CA -0.329 61.932 62.300 -0.065 0.000 1.163 399 V CB 0.620 32.401 31.823 -0.070 0.000 1.178 399 V HN 0.518 nan 8.190 nan 0.000 0.547 400 T N 2.133 116.664 114.554 -0.037 0.000 2.853 400 T HA 0.445 4.795 4.350 0.000 0.000 0.298 400 T C 0.714 175.398 174.700 -0.027 0.000 0.978 400 T CA 0.584 62.669 62.100 -0.026 0.000 1.152 400 T CB 1.191 70.042 68.868 -0.028 0.000 0.914 400 T HN 0.530 nan 8.240 nan 0.000 0.539 401 G N 2.212 111.001 108.800 -0.017 0.000 2.471 401 G HA2 0.568 4.528 3.960 0.000 0.000 0.332 401 G HA3 0.568 4.528 3.960 0.000 0.000 0.332 401 G C -0.749 174.112 174.900 -0.064 0.000 1.176 401 G CA -0.947 44.137 45.100 -0.027 0.000 0.949 401 G HN 0.576 nan 8.290 nan 0.000 0.488 402 K N -0.193 120.149 120.400 -0.097 0.000 2.172 402 K HA 0.466 4.787 4.320 0.000 0.000 0.276 402 K C -0.762 175.733 176.600 -0.175 0.000 1.013 402 K CA -0.459 55.762 56.287 -0.110 0.000 0.913 402 K CB 2.134 34.557 32.500 -0.128 0.000 1.055 402 K HN 0.153 nan 8.250 nan 0.000 0.461 403 V N 5.577 125.347 119.914 -0.240 0.000 2.370 403 V HA 0.254 4.375 4.120 0.000 0.000 0.283 403 V C -2.033 173.884 176.094 -0.295 0.000 1.023 403 V CA -2.043 59.902 62.300 -0.592 0.000 0.857 403 V CB 1.200 32.484 31.823 -0.898 0.000 0.985 403 V HN 0.731 nan 8.190 nan 0.000 0.443 404 P HA 0.363 nan 4.420 nan 0.000 0.278 404 P C -1.558 175.652 177.300 -0.151 0.000 1.238 404 P CA -0.101 62.831 63.100 -0.280 0.000 0.794 404 P CB 0.842 32.505 31.700 -0.060 0.000 0.955 405 Y N 0.097 120.222 120.300 -0.293 0.000 2.581 405 Y HA 0.561 5.112 4.550 0.000 0.000 0.337 405 Y C -1.603 174.203 175.900 -0.156 0.000 1.108 405 Y CA -1.875 56.134 58.100 -0.152 0.000 1.033 405 Y CB 0.575 38.950 38.460 -0.143 0.000 1.318 405 Y HN 0.129 nan 8.280 nan 0.000 0.459 406 L N 4.098 125.324 121.223 0.005 0.000 2.361 406 L HA 0.383 4.723 4.340 0.000 0.000 0.278 406 L C 0.196 177.073 176.870 0.010 0.000 1.113 406 L CA -0.043 54.751 54.840 -0.077 0.000 0.849 406 L CB 0.229 42.287 42.059 -0.002 0.000 1.155 406 L HN 0.812 nan 8.230 nan 0.000 0.452 407 K N 2.472 122.776 120.400 -0.159 0.000 2.187 407 K HA 0.031 4.351 4.320 0.000 0.000 0.247 407 K C 0.928 177.554 176.600 0.043 0.000 1.019 407 K CA -0.070 56.209 56.287 -0.013 0.000 0.893 407 K CB 0.747 33.165 32.500 -0.136 0.000 1.025 407 K HN 0.647 nan 8.250 nan 0.000 0.500 408 E N 0.428 120.671 120.200 0.072 0.000 2.118 408 E HA -0.253 4.097 4.350 0.000 0.000 0.195 408 E C 0.982 177.588 176.600 0.010 0.000 0.992 408 E CA 2.073 58.496 56.400 0.039 0.000 0.804 408 E CB -0.321 29.401 29.700 0.035 0.000 0.741 408 E HN 0.669 nan 8.360 nan 0.000 0.458 409 N N -1.286 117.412 118.700 -0.004 0.000 2.270 409 N HA 0.110 4.850 4.740 0.000 0.000 0.198 409 N C 1.018 176.511 175.510 -0.029 0.000 1.117 409 N CA 0.399 53.440 53.050 -0.015 0.000 0.845 409 N CB 0.840 39.318 38.487 -0.015 0.000 0.980 409 N HN 0.178 nan 8.380 nan 0.000 0.486 410 G N -1.067 107.709 108.800 -0.039 0.000 2.175 410 G HA2 -0.257 3.703 3.960 0.000 0.000 0.244 410 G HA3 -0.257 3.703 3.960 0.000 0.000 0.244 410 G C 0.274 175.122 174.900 -0.088 0.000 0.982 410 G CA -0.010 45.058 45.100 -0.053 0.000 0.641 410 G HN 0.737 nan 8.290 nan 0.000 0.527 411 A N -0.153 122.603 122.820 -0.106 0.000 2.246 411 A HA 0.803 5.123 4.320 0.000 0.000 0.291 411 A C 0.488 177.932 177.584 -0.232 0.000 1.103 411 A CA -0.312 51.636 52.037 -0.149 0.000 0.844 411 A CB 0.590 19.517 19.000 -0.121 0.000 1.136 411 A HN 0.800 nan 8.150 nan 0.000 0.500 412 L N 0.702 121.758 121.223 -0.278 0.000 2.292 412 L HA 0.534 4.874 4.340 0.000 0.000 0.284 412 L C 0.709 177.183 176.870 -0.660 0.000 1.065 412 L CA -0.229 54.330 54.840 -0.468 0.000 0.806 412 L CB 1.251 43.077 42.059 -0.389 0.000 1.175 412 L HN 0.839 nan 8.230 nan 0.000 0.431 413 G N 2.683 110.819 108.800 -1.108 0.000 2.473 413 G HA2 0.694 4.654 3.960 0.000 0.000 0.321 413 G HA3 0.694 4.654 3.960 0.000 0.000 0.321 413 G C -1.559 172.585 174.900 -1.260 0.000 1.200 413 G CA -0.364 44.041 45.100 -1.159 0.000 0.963 413 G HN 0.360 nan 8.290 nan 0.000 0.483 414 F N -0.066 119.784 119.950 -0.167 0.000 2.547 414 F HA 0.610 5.137 4.527 0.000 0.000 0.316 414 F C 0.463 176.303 175.800 0.067 0.000 1.121 414 F CA -0.855 57.120 58.000 -0.042 0.000 0.911 414 F CB 2.591 41.546 39.000 -0.074 0.000 1.179 414 F HN 0.112 nan 8.300 nan 0.000 0.443 415 R N 2.371 122.991 120.500 0.200 0.000 2.750 415 R HA 0.504 4.844 4.340 0.000 0.000 0.281 415 R C -1.076 175.220 176.300 -0.007 0.000 0.972 415 R CA -1.185 54.965 56.100 0.082 0.000 0.912 415 R CB 2.685 32.991 30.300 0.010 0.000 1.187 415 R HN 0.622 nan 8.270 nan 0.000 0.464 416 L N 2.489 123.703 121.223 -0.016 0.000 2.513 416 L HA 0.069 4.409 4.340 0.000 0.000 0.272 416 L C 0.967 177.796 176.870 -0.069 0.000 1.187 416 L CA 0.426 55.241 54.840 -0.041 0.000 0.895 416 L CB 0.607 42.649 42.059 -0.027 0.000 1.147 416 L HN 0.827 nan 8.230 nan 0.000 0.483 417 G N 3.447 112.196 108.800 -0.085 0.000 2.504 417 G HA2 0.078 4.038 3.960 0.000 0.000 0.257 417 G HA3 0.078 4.038 3.960 0.000 0.000 0.257 417 G C -0.381 174.499 174.900 -0.033 0.000 1.451 417 G CA -0.452 44.597 45.100 -0.084 0.000 1.059 417 G HN 0.650 nan 8.290 nan 0.000 0.550 418 E N -0.336 119.865 120.200 0.001 0.000 2.392 418 E HA 0.204 4.554 4.350 0.000 0.000 0.264 418 E C 0.151 176.752 176.600 0.002 0.000 1.024 418 E CA -0.107 56.299 56.400 0.010 0.000 0.903 418 E CB 0.690 30.411 29.700 0.035 0.000 0.963 418 E HN 0.387 nan 8.360 nan 0.000 0.432 419 E N 3.000 123.196 120.200 -0.006 0.000 2.465 419 E HA -0.044 4.306 4.350 0.000 0.000 0.260 419 E C -0.898 175.697 176.600 -0.009 0.000 0.980 419 E CA 0.681 57.073 56.400 -0.012 0.000 0.927 419 E CB 0.430 30.121 29.700 -0.015 0.000 0.934 419 E HN 0.420 nan 8.360 nan 0.000 0.459 420 E N 2.437 122.628 120.200 -0.014 0.000 2.331 420 E HA 0.397 4.747 4.350 0.000 0.000 0.275 420 E C -1.486 175.098 176.600 -0.026 0.000 0.895 420 E CA -0.770 55.622 56.400 -0.013 0.000 0.753 420 E CB 1.780 31.477 29.700 -0.005 0.000 1.216 420 E HN 0.528 nan 8.360 nan 0.000 0.434 421 T N 2.724 117.263 114.554 -0.025 0.000 2.886 421 T HA 0.372 4.722 4.350 0.000 0.000 0.292 421 T C -1.022 173.659 174.700 -0.032 0.000 1.012 421 T CA -0.708 61.372 62.100 -0.034 0.000 0.982 421 T CB 1.507 70.356 68.868 -0.032 0.000 1.018 421 T HN 0.271 nan 8.240 nan 0.000 0.451 422 K N 1.786 122.162 120.400 -0.041 0.000 2.203 422 K HA 0.443 4.763 4.320 0.000 0.000 0.251 422 K C -1.009 175.573 176.600 -0.031 0.000 0.944 422 K CA -0.761 55.504 56.287 -0.037 0.000 0.829 422 K CB 0.946 33.414 32.500 -0.054 0.000 1.125 422 K HN 0.475 nan 8.250 nan 0.000 0.430 423 D N 4.987 125.380 120.400 -0.012 0.000 2.458 423 D HA 0.087 4.727 4.640 0.000 0.000 0.243 423 D C -2.117 174.183 176.300 -0.001 0.000 1.146 423 D CA -0.528 53.475 54.000 0.004 0.000 0.877 423 D CB 0.542 41.361 40.800 0.033 0.000 1.176 423 D HN 0.281 nan 8.370 nan 0.000 0.461 424 P HA 0.023 nan 4.420 nan 0.000 0.275 424 P C 0.530 177.858 177.300 0.047 0.000 1.228 424 P CA -0.460 62.633 63.100 -0.011 0.000 0.786 424 P CB 1.229 32.910 31.700 -0.032 0.000 0.927 425 V N 1.383 121.317 119.914 0.033 0.000 2.255 425 V HA -0.129 3.991 4.120 0.000 0.000 0.243 425 V C 0.554 176.796 176.094 0.247 0.000 1.038 425 V CA 1.681 64.038 62.300 0.094 0.000 1.008 425 V CB -0.991 30.788 31.823 -0.074 0.000 0.645 425 V HN 0.667 nan 8.190 nan 0.000 0.449 426 Y N -0.386 119.963 120.300 0.082 0.000 2.269 426 Y HA 0.173 4.723 4.550 0.000 0.000 0.316 426 Y C 1.159 177.147 175.900 0.146 0.000 1.183 426 Y CA -0.182 57.996 58.100 0.131 0.000 1.534 426 Y CB 0.128 38.638 38.460 0.082 0.000 1.244 426 Y HN 0.203 nan 8.280 nan 0.000 0.425 427 T N 0.638 115.119 114.554 -0.123 0.000 2.788 427 T HA -0.069 4.281 4.350 0.000 0.000 0.268 427 T C -0.919 173.717 174.700 -0.106 0.000 1.044 427 T CA 1.476 63.524 62.100 -0.086 0.000 1.139 427 T CB -0.928 67.876 68.868 -0.108 0.000 0.867 427 T HN 0.376 nan 8.240 nan 0.000 0.454 428 P HA -0.131 nan 4.420 nan 0.000 0.216 428 P C 1.675 178.997 177.300 0.036 0.000 1.154 428 P CA 1.140 64.079 63.100 -0.269 0.000 0.865 428 P CB -0.192 31.094 31.700 -0.690 0.000 0.789 429 M N -0.413 119.248 119.600 0.101 0.000 2.117 429 M HA -0.021 4.459 4.480 0.000 0.000 0.262 429 M C 1.990 178.417 176.300 0.212 0.000 1.065 429 M CA 2.125 57.522 55.300 0.162 0.000 1.114 429 M CB -1.639 30.906 32.600 -0.091 0.000 1.361 429 M HN -0.102 nan 8.290 nan 0.000 0.408 430 G N -1.112 107.840 108.800 0.254 0.000 2.422 430 G HA2 -0.137 3.823 3.960 0.000 0.000 0.218 430 G HA3 -0.137 3.823 3.960 0.000 0.000 0.218 430 G C 1.449 176.602 174.900 0.421 0.000 1.146 430 G CA 1.098 46.442 45.100 0.407 0.000 0.769 430 G HN 0.409 nan 8.290 nan 0.000 0.547 431 V N 0.023 120.098 119.914 0.269 0.000 2.307 431 V HA -0.065 4.056 4.120 0.000 0.000 0.245 431 V C 2.446 178.475 176.094 -0.108 0.000 1.045 431 V CA 1.516 63.856 62.300 0.067 0.000 1.024 431 V CB -0.535 31.254 31.823 -0.058 0.000 0.651 431 V HN 0.338 nan 8.190 nan 0.000 0.449 432 F N -0.680 119.273 119.950 0.004 0.000 2.367 432 F HA 0.048 4.575 4.527 0.000 0.000 0.298 432 F C 2.081 177.952 175.800 0.118 0.000 1.094 432 F CA 1.053 59.042 58.000 -0.019 0.000 1.409 432 F CB -0.353 38.649 39.000 0.003 0.000 1.064 432 F HN 0.057 nan 8.300 nan 0.000 0.528 433 I N -0.177 120.592 120.570 0.332 0.000 2.179 433 I HA -0.290 3.880 4.170 0.000 0.000 0.242 433 I C 2.580 178.809 176.117 0.187 0.000 1.088 433 I CA 1.901 63.372 61.300 0.285 0.000 1.357 433 I CB -0.776 37.371 38.000 0.245 0.000 1.051 433 I HN 0.203 nan 8.210 nan 0.000 0.409 434 T N -1.069 113.575 114.554 0.150 0.000 2.904 434 T HA 0.014 4.364 4.350 0.000 0.000 0.267 434 T C 1.938 176.620 174.700 -0.029 0.000 1.059 434 T CA 0.816 62.969 62.100 0.088 0.000 1.137 434 T CB -0.310 68.549 68.868 -0.015 0.000 0.879 434 T HN 0.315 nan 8.240 nan 0.000 0.467 435 A N 0.668 123.424 122.820 -0.106 0.000 1.898 435 A HA 0.104 4.424 4.320 0.000 0.000 0.216 435 A C 2.118 179.624 177.584 -0.130 0.000 1.181 435 A CA 0.939 52.847 52.037 -0.215 0.000 0.620 435 A CB -1.340 17.390 19.000 -0.451 0.000 0.819 435 A HN 0.715 nan 8.150 nan 0.000 0.442 436 W N -0.223 121.074 121.300 -0.005 0.000 2.363 436 W HA -0.074 4.586 4.660 0.000 0.000 0.296 436 W C 2.721 179.240 176.519 0.000 0.000 1.212 436 W CA 1.018 58.370 57.345 0.012 0.000 1.260 436 W CB 0.046 29.514 29.460 0.013 0.000 1.131 436 W HN 0.423 nan 8.180 nan 0.000 0.530 437 A N 0.570 123.457 122.820 0.111 0.000 1.877 437 A HA -0.193 4.127 4.320 0.000 0.000 0.216 437 A C 1.924 179.499 177.584 -0.015 0.000 1.186 437 A CA 1.600 53.577 52.037 -0.100 0.000 0.620 437 A CB -0.757 17.969 19.000 -0.455 0.000 0.822 437 A HN 0.252 nan 8.150 nan 0.000 0.443 438 R N -2.145 118.359 120.500 0.007 0.000 2.083 438 R HA -0.182 4.158 4.340 0.000 0.000 0.237 438 R C 2.167 178.441 176.300 -0.044 0.000 1.137 438 R CA 1.785 57.877 56.100 -0.013 0.000 0.951 438 R CB -0.635 29.650 30.300 -0.025 0.000 0.851 438 R HN 0.698 nan 8.270 nan 0.000 0.434 439 Y N 1.686 121.940 120.300 -0.078 0.000 2.114 439 Y HA -0.301 4.249 4.550 0.000 0.000 0.282 439 Y C 2.339 178.263 175.900 0.040 0.000 1.165 439 Y CA 2.154 60.239 58.100 -0.025 0.000 1.148 439 Y CB -0.453 38.064 38.460 0.095 0.000 0.972 439 Y HN -0.031 nan 8.280 nan 0.000 0.504 440 T N -0.702 113.989 114.554 0.230 0.000 2.684 440 T HA -0.192 4.158 4.350 0.000 0.000 0.267 440 T C 1.761 176.561 174.700 0.168 0.000 1.036 440 T CA 2.153 64.356 62.100 0.172 0.000 1.148 440 T CB -0.583 68.356 68.868 0.119 0.000 0.863 440 T HN 0.421 nan 8.240 nan 0.000 0.436 441 T N 1.664 116.303 114.554 0.142 0.000 2.770 441 T HA 0.122 4.472 4.350 0.000 0.000 0.263 441 T C 2.010 176.709 174.700 -0.002 0.000 1.039 441 T CA 0.732 62.987 62.100 0.259 0.000 1.142 441 T CB -0.319 68.696 68.868 0.245 0.000 0.868 441 T HN 0.280 nan 8.240 nan 0.000 0.435 442 I N 1.187 121.596 120.570 -0.269 0.000 2.286 442 I HA -0.176 3.994 4.170 0.000 0.000 0.248 442 I C 2.682 178.620 176.117 -0.299 0.000 1.115 442 I CA 1.048 62.059 61.300 -0.481 0.000 1.392 442 I CB -0.621 36.904 38.000 -0.792 0.000 1.065 442 I HN 0.239 nan 8.210 nan 0.000 0.418 443 T N 0.798 115.167 114.554 -0.308 0.000 2.652 443 T HA -0.220 4.130 4.350 0.000 0.000 0.267 443 T C 2.108 176.687 174.700 -0.201 0.000 1.039 443 T CA 1.677 63.607 62.100 -0.284 0.000 1.153 443 T CB -0.436 68.182 68.868 -0.417 0.000 0.863 443 T HN 0.485 nan 8.240 nan 0.000 0.428 444 A N 1.532 124.247 122.820 -0.175 0.000 1.883 444 A HA 0.050 4.370 4.320 0.000 0.000 0.217 444 A C 2.663 180.063 177.584 -0.306 0.000 1.186 444 A CA 2.136 53.990 52.037 -0.305 0.000 0.624 444 A CB -1.249 17.430 19.000 -0.535 0.000 0.822 444 A HN 0.530 nan 8.150 nan 0.000 0.444 445 A N -1.102 121.590 122.820 -0.213 0.000 1.883 445 A HA -0.229 4.092 4.320 0.000 0.000 0.217 445 A C 2.166 179.722 177.584 -0.048 0.000 1.186 445 A CA 2.248 54.225 52.037 -0.101 0.000 0.624 445 A CB -0.574 18.431 19.000 0.009 0.000 0.822 445 A HN 0.550 nan 8.150 nan 0.000 0.444 446 Q N -0.121 119.630 119.800 -0.082 0.000 2.084 446 Q HA -0.036 4.304 4.340 0.000 0.000 0.202 446 Q C 1.994 177.924 176.000 -0.116 0.000 0.978 446 Q CA 2.117 57.867 55.803 -0.088 0.000 0.844 446 Q CB -0.667 27.987 28.738 -0.139 0.000 0.898 446 Q HN 0.567 nan 8.270 nan 0.000 0.426 447 A N -1.027 121.705 122.820 -0.147 0.000 2.024 447 A HA -0.137 4.183 4.320 0.000 0.000 0.220 447 A C 1.559 179.071 177.584 -0.121 0.000 1.164 447 A CA 1.397 53.344 52.037 -0.149 0.000 0.643 447 A CB -0.480 18.413 19.000 -0.177 0.000 0.806 447 A HN 0.516 nan 8.150 nan 0.000 0.451 448 C N -1.437 117.799 119.300 -0.107 0.000 2.469 448 C HA 0.336 4.796 4.460 0.000 0.000 0.298 448 C C 1.452 176.443 174.990 0.002 0.000 1.436 448 C CA -0.793 58.175 59.018 -0.083 0.000 1.783 448 C CB -2.456 25.194 27.740 -0.149 0.000 2.726 448 C HN 0.641 nan 8.230 nan 0.000 0.541 449 Y N 3.616 123.860 120.300 -0.093 0.000 2.151 449 Y HA -0.232 4.318 4.550 0.000 0.000 0.284 449 Y C 2.164 178.073 175.900 0.015 0.000 1.166 449 Y CA 2.484 60.555 58.100 -0.049 0.000 1.163 449 Y CB -0.067 38.312 38.460 -0.134 0.000 0.974 449 Y HN 0.521 nan 8.280 nan 0.000 0.511 450 D N -0.770 119.598 120.400 -0.053 0.000 2.348 450 D HA -0.128 4.512 4.640 0.000 0.000 0.216 450 D C 1.462 177.732 176.300 -0.051 0.000 0.970 450 D CA 0.968 54.913 54.000 -0.092 0.000 0.889 450 D CB -0.358 40.437 40.800 -0.009 0.000 0.912 450 D HN 0.438 nan 8.370 nan 0.000 0.524 451 R N -0.846 119.636 120.500 -0.030 0.000 2.487 451 R HA 0.274 4.614 4.340 0.000 0.000 0.272 451 R C 0.207 176.516 176.300 0.015 0.000 0.928 451 R CA -0.667 55.441 56.100 0.014 0.000 1.077 451 R CB 0.757 31.050 30.300 -0.012 0.000 1.265 451 R HN 0.041 nan 8.270 nan 0.000 0.537 452 I N 1.346 121.926 120.570 0.015 0.000 2.618 452 I HA -0.038 4.132 4.170 0.000 0.000 0.284 452 I C 0.926 177.062 176.117 0.031 0.000 1.146 452 I CA 0.520 61.851 61.300 0.051 0.000 1.425 452 I CB 0.611 38.701 38.000 0.151 0.000 1.383 452 I HN 0.073 nan 8.210 nan 0.000 0.562 453 I N 6.833 127.320 120.570 -0.139 0.000 3.194 453 I HA 0.155 4.325 4.170 0.000 0.000 0.271 453 I C -0.629 175.284 176.117 -0.340 0.000 1.150 453 I CA -0.098 60.936 61.300 -0.443 0.000 1.440 453 I CB 0.146 37.650 38.000 -0.825 0.000 1.276 453 I HN 0.515 nan 8.210 nan 0.000 0.457 454 Y N 0.504 120.587 120.300 -0.361 0.000 2.521 454 Y HA 0.479 5.029 4.550 0.000 0.000 0.328 454 Y C -1.494 174.349 175.900 -0.096 0.000 1.151 454 Y CA -1.656 56.199 58.100 -0.408 0.000 1.054 454 Y CB 1.428 39.396 38.460 -0.820 0.000 1.338 454 Y HN -0.079 nan 8.280 nan 0.000 0.453 455 C N 3.740 122.719 119.300 -0.534 0.000 2.507 455 C HA 0.665 5.126 4.460 0.000 0.000 0.319 455 C C -1.140 173.441 174.990 -0.682 0.000 1.208 455 C CA -0.596 58.251 59.018 -0.285 0.000 1.619 455 C CB 1.490 29.362 27.740 0.220 0.000 2.230 455 C HN 0.765 nan 8.230 nan 0.000 0.492 456 D N 0.872 121.124 120.400 -0.247 0.000 2.336 456 D HA 0.365 5.005 4.640 0.000 0.000 0.248 456 D C 0.709 177.082 176.300 0.123 0.000 1.326 456 D CA 0.300 54.240 54.000 -0.099 0.000 0.973 456 D CB 0.940 41.752 40.800 0.019 0.000 1.255 456 D HN 0.770 nan 8.370 nan 0.000 0.558 457 T N 2.097 116.742 114.554 0.152 0.000 13.179 457 T HA -0.311 4.039 4.350 0.000 0.000 0.419 457 T C 0.708 175.499 174.700 0.152 0.000 1.441 457 T CA 2.077 64.287 62.100 0.183 0.000 2.363 457 T CB -1.021 67.970 68.868 0.205 0.000 2.812 457 T HN 0.637 nan 8.240 nan 0.000 0.639 458 D N 1.967 122.454 120.400 0.144 0.000 2.538 458 D HA 0.401 5.041 4.640 0.000 0.000 0.231 458 D C 0.193 176.600 176.300 0.178 0.000 1.229 458 D CA 0.527 54.562 54.000 0.059 0.000 0.828 458 D CB 0.088 40.878 40.800 -0.017 0.000 1.035 458 D HN 0.752 nan 8.370 nan 0.000 0.495 459 S N -0.691 115.223 115.700 0.356 0.000 2.588 459 S HA 0.744 5.214 4.470 0.000 0.000 0.275 459 S C -0.954 173.982 174.600 0.561 0.000 1.130 459 S CA -0.865 57.656 58.200 0.536 0.000 0.855 459 S CB 1.946 65.411 63.200 0.442 0.000 1.116 459 S HN 0.112 nan 8.310 nan 0.000 0.472 460 I N 1.793 122.709 120.570 0.578 0.000 2.582 460 I HA 0.421 4.592 4.170 0.000 0.000 0.292 460 I C -0.751 175.646 176.117 0.467 0.000 1.066 460 I CA -0.633 60.908 61.300 0.401 0.000 1.053 460 I CB 2.137 40.174 38.000 0.061 0.000 1.241 460 I HN 0.736 nan 8.210 nan 0.000 0.421 461 H N 6.828 126.009 119.070 0.185 0.000 2.539 461 H HA 0.568 5.124 4.556 0.000 0.000 0.332 461 H C -1.013 174.354 175.328 0.065 0.000 1.031 461 H CA -0.747 55.410 56.048 0.182 0.000 1.206 461 H CB 1.952 31.807 29.762 0.154 0.000 1.446 461 H HN 0.259 nan 8.280 nan 0.000 0.496 462 L N 1.734 123.056 121.223 0.165 0.000 2.319 462 L HA 0.326 4.666 4.340 0.000 0.000 0.267 462 L C 0.553 177.401 176.870 -0.037 0.000 1.011 462 L CA -0.860 54.005 54.840 0.041 0.000 0.818 462 L CB 2.204 44.303 42.059 0.066 0.000 1.316 462 L HN 0.511 nan 8.230 nan 0.000 0.432 463 T N 1.089 115.599 114.554 -0.072 0.000 2.907 463 T HA 0.512 4.862 4.350 0.000 0.000 0.298 463 T C 0.298 174.964 174.700 -0.056 0.000 1.017 463 T CA 0.810 62.873 62.100 -0.061 0.000 1.118 463 T CB 1.118 70.000 68.868 0.023 0.000 0.948 463 T HN 0.966 nan 8.240 nan 0.000 0.531 464 G N 1.939 110.692 108.800 -0.078 0.000 2.685 464 G HA2 -0.128 3.833 3.960 0.000 0.000 0.387 464 G HA3 -0.128 3.833 3.960 0.000 0.000 0.387 464 G C 0.449 175.279 174.900 -0.117 0.000 1.324 464 G CA 0.102 45.158 45.100 -0.073 0.000 0.878 464 G HN 1.108 nan 8.290 nan 0.000 0.527 465 T N -2.926 111.572 114.554 -0.093 0.000 3.058 465 T HA 0.435 4.785 4.350 0.000 0.000 0.278 465 T C 0.177 174.822 174.700 -0.092 0.000 0.974 465 T CA 0.736 62.771 62.100 -0.108 0.000 0.893 465 T CB 0.554 69.357 68.868 -0.109 0.000 1.138 465 T HN 0.601 nan 8.240 nan 0.000 0.529 466 E N 1.748 121.908 120.200 -0.066 0.000 2.175 466 E HA 0.432 4.783 4.350 0.000 0.000 0.278 466 E C -0.235 176.342 176.600 -0.037 0.000 0.969 466 E CA -0.717 55.652 56.400 -0.052 0.000 0.796 466 E CB 2.118 31.795 29.700 -0.037 0.000 1.104 466 E HN 0.461 nan 8.360 nan 0.000 0.395 467 I N 4.462 125.016 120.570 -0.027 0.000 2.668 467 I HA -0.026 4.144 4.170 0.000 0.000 0.285 467 I C -1.934 174.153 176.117 -0.050 0.000 1.168 467 I CA -1.317 59.990 61.300 0.011 0.000 1.424 467 I CB -0.146 37.879 38.000 0.043 0.000 1.377 467 I HN 0.087 nan 8.210 nan 0.000 0.560 468 P HA 0.079 nan 4.420 nan 0.000 0.271 468 P C -0.010 177.224 177.300 -0.109 0.000 1.216 468 P CA -0.139 62.894 63.100 -0.111 0.000 0.771 468 P CB 0.713 32.319 31.700 -0.157 0.000 0.864 469 D N 1.754 122.109 120.400 -0.075 0.000 2.133 469 D HA -0.191 4.449 4.640 0.000 0.000 0.192 469 D C 1.695 177.951 176.300 -0.074 0.000 1.001 469 D CA 1.769 55.733 54.000 -0.060 0.000 0.844 469 D CB -0.404 40.370 40.800 -0.044 0.000 0.944 469 D HN 0.236 nan 8.370 nan 0.000 0.447 470 V N 0.042 119.901 119.914 -0.093 0.000 2.568 470 V HA -0.200 3.920 4.120 0.000 0.000 0.253 470 V C 2.038 178.056 176.094 -0.126 0.000 1.072 470 V CA 1.812 64.052 62.300 -0.101 0.000 1.084 470 V CB -1.101 30.655 31.823 -0.111 0.000 0.676 470 V HN 0.442 nan 8.190 nan 0.000 0.469 471 I N -4.140 116.324 120.570 -0.177 0.000 4.018 471 I HA 0.299 4.469 4.170 0.000 0.000 0.337 471 I C 1.998 178.032 176.117 -0.138 0.000 1.327 471 I CA 0.078 61.247 61.300 -0.218 0.000 1.100 471 I CB -0.237 37.507 38.000 -0.427 0.000 1.025 471 I HN -0.046 nan 8.210 nan 0.000 0.396 472 K N 1.641 121.990 120.400 -0.085 0.000 2.074 472 K HA -0.162 4.158 4.320 0.000 0.000 0.209 472 K C 1.022 177.648 176.600 0.044 0.000 1.048 472 K CA 1.984 58.261 56.287 -0.016 0.000 0.926 472 K CB -0.204 32.290 32.500 -0.009 0.000 0.713 472 K HN 0.447 nan 8.250 nan 0.000 0.444 473 D N 0.653 121.078 120.400 0.041 0.000 2.371 473 D HA -0.062 4.578 4.640 0.000 0.000 0.221 473 D C 1.475 177.881 176.300 0.177 0.000 0.986 473 D CA 0.800 54.856 54.000 0.093 0.000 0.899 473 D CB 0.135 40.972 40.800 0.062 0.000 0.902 473 D HN 0.444 nan 8.370 nan 0.000 0.530 474 I N -2.865 117.789 120.570 0.141 0.000 4.009 474 I HA 0.187 4.357 4.170 0.000 0.000 0.331 474 I C -0.110 176.236 176.117 0.383 0.000 1.462 474 I CA -0.306 61.102 61.300 0.180 0.000 1.117 474 I CB 0.632 38.635 38.000 0.005 0.000 1.091 474 I HN -0.387 nan 8.210 nan 0.000 0.410 475 V N 2.980 123.086 119.914 0.319 0.000 2.406 475 V HA 0.415 4.535 4.120 0.000 0.000 0.272 475 V C -0.608 175.686 176.094 0.334 0.000 1.043 475 V CA 0.040 62.554 62.300 0.356 0.000 0.915 475 V CB 1.095 33.077 31.823 0.264 0.000 0.988 475 V HN 0.331 nan 8.190 nan 0.000 0.466 476 D N 5.636 126.236 120.400 0.334 0.000 2.927 476 D HA 0.336 4.976 4.640 0.000 0.000 0.219 476 D C -2.340 174.051 176.300 0.152 0.000 1.248 476 D CA -1.406 52.685 54.000 0.152 0.000 0.861 476 D CB 3.398 44.150 40.800 -0.079 0.000 1.677 476 D HN 0.126 nan 8.370 nan 0.000 0.511 477 P HA -0.036 nan 4.420 nan 0.000 0.218 477 P C 0.682 178.014 177.300 0.052 0.000 1.148 477 P CA 1.412 64.561 63.100 0.082 0.000 0.822 477 P CB 0.606 32.336 31.700 0.050 0.000 0.784 478 K N -1.877 118.532 120.400 0.016 0.000 2.362 478 K HA 0.128 4.448 4.320 0.000 0.000 0.203 478 K C 0.518 177.106 176.600 -0.021 0.000 1.198 478 K CA -0.176 56.108 56.287 -0.005 0.000 0.908 478 K CB 0.205 32.692 32.500 -0.021 0.000 1.236 478 K HN -0.101 nan 8.250 nan 0.000 0.487 479 K N 2.209 122.559 120.400 -0.082 0.000 2.543 479 K HA -0.092 4.228 4.320 0.000 0.000 0.279 479 K C -0.277 176.341 176.600 0.031 0.000 1.001 479 K CA -0.147 56.067 56.287 -0.121 0.000 1.088 479 K CB 0.208 32.430 32.500 -0.464 0.000 0.863 479 K HN -0.038 nan 8.250 nan 0.000 0.488 480 L N 3.318 124.556 121.223 0.025 0.000 2.559 480 L HA 0.061 4.401 4.340 0.000 0.000 0.274 480 L C 1.189 178.138 176.870 0.132 0.000 1.205 480 L CA 1.986 56.845 54.840 0.033 0.000 0.907 480 L CB 0.115 42.134 42.059 -0.067 0.000 1.153 480 L HN 0.911 nan 8.230 nan 0.000 0.490 481 G N 2.273 111.102 108.800 0.047 0.000 2.241 481 G HA2 -0.325 3.635 3.960 0.000 0.000 0.244 481 G HA3 -0.325 3.635 3.960 0.000 0.000 0.244 481 G C 0.200 175.037 174.900 -0.105 0.000 0.998 481 G CA 0.262 45.341 45.100 -0.034 0.000 0.621 481 G HN 0.614 nan 8.290 nan 0.000 0.519 482 Y N -0.459 119.783 120.300 -0.097 0.000 2.295 482 Y HA 0.563 5.113 4.550 0.000 0.000 0.331 482 Y C 0.634 176.480 175.900 -0.090 0.000 1.311 482 Y CA -0.655 57.429 58.100 -0.026 0.000 1.430 482 Y CB 0.414 38.912 38.460 0.064 0.000 1.339 482 Y HN 0.185 nan 8.280 nan 0.000 0.552 483 W N 1.091 122.524 121.300 0.221 0.000 2.338 483 W HA 0.624 5.285 4.660 0.000 0.000 0.307 483 W C -0.449 176.255 176.519 0.309 0.000 1.167 483 W CA -0.559 56.922 57.345 0.226 0.000 1.208 483 W CB 0.750 30.298 29.460 0.147 0.000 1.228 483 W HN 0.497 nan 8.180 nan 0.000 0.499 484 A N 2.483 125.590 122.820 0.479 0.000 2.305 484 A HA 0.301 4.621 4.320 0.000 0.000 0.322 484 A C -0.960 176.867 177.584 0.405 0.000 1.187 484 A CA -0.708 51.551 52.037 0.370 0.000 0.825 484 A CB 0.296 19.417 19.000 0.201 0.000 1.164 484 A HN 0.618 nan 8.150 nan 0.000 0.498 485 H N 1.624 120.781 119.070 0.145 0.000 3.160 485 H HA 0.214 4.770 4.556 0.000 0.000 0.257 485 H C 0.830 176.053 175.328 -0.176 0.000 1.140 485 H CA 0.271 56.170 56.048 -0.250 0.000 1.492 485 H CB 0.495 30.139 29.762 -0.196 0.000 1.529 485 H HN 0.853 nan 8.280 nan 0.000 0.490 486 E N 3.273 123.368 120.200 -0.175 0.000 2.021 486 E HA -0.011 4.339 4.350 0.000 0.000 0.189 486 E C -0.106 176.344 176.600 -0.250 0.000 0.980 486 E CA 1.168 57.484 56.400 -0.139 0.000 0.803 486 E CB 0.318 30.009 29.700 -0.015 0.000 0.766 486 E HN 0.647 nan 8.360 nan 0.000 0.449 487 S N -2.277 113.268 115.700 -0.259 0.000 2.615 487 S HA 0.628 5.098 4.470 0.000 0.000 0.269 487 S C -0.982 173.578 174.600 -0.067 0.000 1.161 487 S CA -0.858 57.243 58.200 -0.164 0.000 0.817 487 S CB 1.827 65.016 63.200 -0.018 0.000 1.131 487 S HN -0.019 nan 8.310 nan 0.000 0.467 488 T N 2.222 116.791 114.554 0.025 0.000 2.886 488 T HA 0.681 5.031 4.350 0.000 0.000 0.292 488 T C -1.063 173.755 174.700 0.198 0.000 1.012 488 T CA -0.574 61.561 62.100 0.058 0.000 0.982 488 T CB 0.661 69.571 68.868 0.070 0.000 1.018 488 T HN 0.716 nan 8.240 nan 0.000 0.451 489 F N 0.465 120.486 119.950 0.118 0.000 2.522 489 F HA 0.698 5.226 4.527 0.000 0.000 0.324 489 F C 1.092 176.863 175.800 -0.047 0.000 1.077 489 F CA -1.499 56.484 58.000 -0.029 0.000 0.944 489 F CB 1.558 40.548 39.000 -0.015 0.000 1.175 489 F HN 0.496 nan 8.300 nan 0.000 0.468 490 K N 1.285 121.571 120.400 -0.190 0.000 2.062 490 K HA 0.065 4.385 4.320 0.000 0.000 0.205 490 K C -0.085 176.578 176.600 0.105 0.000 1.051 490 K CA 1.151 57.336 56.287 -0.171 0.000 0.941 490 K CB 0.231 32.446 32.500 -0.475 0.000 0.719 490 K HN 0.928 nan 8.250 nan 0.000 0.440 491 R N -1.716 118.927 120.500 0.238 0.000 2.716 491 R HA 0.676 5.016 4.340 0.000 0.000 0.271 491 R C -1.822 174.678 176.300 0.334 0.000 1.028 491 R CA -0.977 55.290 56.100 0.278 0.000 0.883 491 R CB 1.555 31.849 30.300 -0.009 0.000 1.250 491 R HN 0.005 nan 8.270 nan 0.000 0.465 492 A N 0.950 123.942 122.820 0.287 0.000 2.602 492 A HA 0.769 5.090 4.320 0.000 0.000 0.290 492 A C -1.637 176.049 177.584 0.170 0.000 1.114 492 A CA -0.906 51.156 52.037 0.043 0.000 0.683 492 A CB 2.333 21.053 19.000 -0.465 0.000 1.281 492 A HN 0.685 nan 8.150 nan 0.000 0.416 493 K N 0.809 121.153 120.400 -0.094 0.000 2.581 493 K HA 0.542 4.862 4.320 0.000 0.000 0.249 493 K C -2.307 174.221 176.600 -0.120 0.000 0.966 493 K CA -0.321 55.993 56.287 0.046 0.000 0.811 493 K CB 1.218 33.791 32.500 0.122 0.000 1.223 493 K HN 0.636 nan 8.250 nan 0.000 0.438 494 Y N 4.408 124.726 120.300 0.030 0.000 2.335 494 Y HA 0.281 4.831 4.550 0.000 0.000 0.338 494 Y C 0.924 176.837 175.900 0.021 0.000 0.977 494 Y CA -0.695 57.399 58.100 -0.011 0.000 1.114 494 Y CB 1.462 39.811 38.460 -0.184 0.000 1.182 494 Y HN 0.463 nan 8.280 nan 0.000 0.463 495 L N 3.089 124.397 121.223 0.142 0.000 2.253 495 L HA 0.278 4.618 4.340 0.000 0.000 0.205 495 L C 0.663 177.558 176.870 0.041 0.000 1.078 495 L CA 0.625 55.486 54.840 0.034 0.000 0.805 495 L CB 0.116 42.106 42.059 -0.114 0.000 0.963 495 L HN 0.658 nan 8.230 nan 0.000 0.459 496 R N -1.424 119.120 120.500 0.074 0.000 2.979 496 R HA 0.152 4.492 4.340 0.000 0.000 0.286 496 R C -1.321 175.058 176.300 0.131 0.000 0.972 496 R CA -0.877 55.269 56.100 0.076 0.000 0.828 496 R CB 0.456 30.790 30.300 0.056 0.000 1.368 496 R HN -0.137 nan 8.270 nan 0.000 0.511 497 Q N 1.670 121.573 119.800 0.172 0.000 2.485 497 Q HA -0.072 4.268 4.340 0.000 0.000 0.348 497 Q C -0.324 175.837 176.000 0.269 0.000 1.097 497 Q CA 1.300 57.277 55.803 0.290 0.000 1.079 497 Q CB 0.161 29.028 28.738 0.215 0.000 1.108 497 Q HN 0.567 nan 8.270 nan 0.000 0.400 498 K N -0.619 120.017 120.400 0.394 0.000 3.274 498 K HA -0.186 4.134 4.320 0.000 0.000 0.305 498 K C -0.644 176.058 176.600 0.170 0.000 1.225 498 K CA 1.213 57.685 56.287 0.309 0.000 0.904 498 K CB -1.895 30.739 32.500 0.224 0.000 1.227 498 K HN 0.656 nan 8.250 nan 0.000 0.453 499 T N 0.800 115.459 114.554 0.175 0.000 3.038 499 T HA 0.506 4.856 4.350 0.000 0.000 0.344 499 T C -0.782 174.029 174.700 0.185 0.000 1.054 499 T CA -0.739 61.437 62.100 0.126 0.000 1.092 499 T CB 0.254 69.184 68.868 0.104 0.000 1.031 499 T HN 0.305 nan 8.240 nan 0.000 0.482 500 Y N 1.156 121.383 120.300 -0.122 0.000 2.713 500 Y HA 0.811 5.362 4.550 0.000 0.000 0.335 500 Y C -1.781 173.638 175.900 -0.800 0.000 1.222 500 Y CA -1.971 55.868 58.100 -0.436 0.000 1.061 500 Y CB 1.033 38.908 38.460 -0.976 0.000 1.314 500 Y HN 0.515 nan 8.280 nan 0.000 0.453 501 I N -0.343 119.711 120.570 -0.860 0.000 2.828 501 I HA 0.793 4.963 4.170 0.000 0.000 0.302 501 I C -1.442 174.237 176.117 -0.730 0.000 1.101 501 I CA -1.132 59.525 61.300 -1.072 0.000 1.031 501 I CB 2.645 39.784 38.000 -1.435 0.000 1.231 501 I HN 0.789 nan 8.210 nan 0.000 0.427 502 Q N 2.024 121.442 119.800 -0.637 0.000 2.416 502 Q HA 0.407 4.747 4.340 0.000 0.000 0.281 502 Q C -1.817 174.150 176.000 -0.054 0.000 1.067 502 Q CA -0.836 54.767 55.803 -0.334 0.000 0.809 502 Q CB 2.935 31.451 28.738 -0.369 0.000 1.418 502 Q HN 0.572 nan 8.270 nan 0.000 0.411 503 D N 2.050 122.533 120.400 0.139 0.000 2.477 503 D HA 0.289 4.930 4.640 0.000 0.000 0.239 503 D C -0.463 175.827 176.300 -0.017 0.000 1.102 503 D CA -0.232 53.849 54.000 0.136 0.000 0.901 503 D CB 0.628 41.501 40.800 0.122 0.000 1.026 503 D HN 0.305 nan 8.370 nan 0.000 0.515 504 I N 1.892 122.456 120.570 -0.011 0.000 2.575 504 I HA 0.089 4.259 4.170 0.000 0.000 0.285 504 I C 0.501 176.548 176.117 -0.118 0.000 1.085 504 I CA -0.453 60.840 61.300 -0.012 0.000 1.403 504 I CB -0.081 37.938 38.000 0.032 0.000 1.409 504 I HN 0.203 nan 8.210 nan 0.000 0.557 505 Y N 5.324 125.596 120.300 -0.047 0.000 2.402 505 Y HA 0.261 4.811 4.550 0.000 0.000 0.333 505 Y C 0.532 176.436 175.900 0.008 0.000 1.076 505 Y CA -0.059 57.965 58.100 -0.126 0.000 1.299 505 Y CB 0.712 39.007 38.460 -0.275 0.000 1.197 505 Y HN 0.353 nan 8.280 nan 0.000 0.517 506 M N 3.427 123.180 119.600 0.254 0.000 2.464 506 M HA 0.397 4.877 4.480 0.000 0.000 0.308 506 M C -0.958 175.471 176.300 0.214 0.000 1.127 506 M CA -1.276 54.136 55.300 0.187 0.000 0.913 506 M CB 2.083 34.758 32.600 0.125 0.000 1.689 506 M HN 0.461 nan 8.290 nan 0.000 0.445 507 K N 1.215 121.694 120.400 0.132 0.000 2.427 507 K HA 0.416 4.737 4.320 0.000 0.000 0.252 507 K C -1.146 175.487 176.600 0.055 0.000 0.931 507 K CA -0.312 56.033 56.287 0.097 0.000 0.793 507 K CB 1.866 34.417 32.500 0.085 0.000 1.211 507 K HN 0.667 nan 8.250 nan 0.000 0.426 508 E N 3.045 123.269 120.200 0.038 0.000 2.259 508 E HA 0.183 4.533 4.350 0.000 0.000 0.281 508 E C -0.287 176.322 176.600 0.015 0.000 1.037 508 E CA -0.351 56.063 56.400 0.024 0.000 0.854 508 E CB 1.012 30.721 29.700 0.016 0.000 1.051 508 E HN 0.474 nan 8.360 nan 0.000 0.409 509 V N 4.486 124.407 119.914 0.012 0.000 2.599 509 V HA 0.005 4.125 4.120 0.000 0.000 0.237 509 V C 0.616 176.712 176.094 0.003 0.000 1.081 509 V CA 0.983 63.287 62.300 0.007 0.000 1.107 509 V CB 0.118 31.945 31.823 0.005 0.000 0.808 509 V HN 0.700 nan 8.190 nan 0.000 0.486 510 D N -0.504 119.898 120.400 0.003 0.000 3.168 510 D HA 0.201 4.841 4.640 0.000 0.000 0.219 510 D C 1.590 177.891 176.300 0.002 0.000 1.310 510 D CA 0.934 54.934 54.000 0.001 0.000 1.348 510 D CB 0.040 40.839 40.800 -0.001 0.000 0.925 510 D HN 0.266 nan 8.370 nan 0.000 0.185 511 G N 0.372 109.173 108.800 0.002 0.000 2.595 511 G HA2 0.005 3.965 3.960 0.000 0.000 0.213 511 G HA3 0.005 3.965 3.960 0.000 0.000 0.213 511 G C 0.779 175.682 174.900 0.006 0.000 1.141 511 G CA 0.141 45.243 45.100 0.003 0.000 0.806 511 G HN 0.030 nan 8.290 nan 0.000 0.530 512 K N -0.392 120.011 120.400 0.005 0.000 2.180 512 K HA 0.425 4.746 4.320 0.000 0.000 0.251 512 K C -1.281 175.327 176.600 0.013 0.000 1.014 512 K CA -0.474 55.817 56.287 0.008 0.000 0.913 512 K CB 1.415 33.917 32.500 0.005 0.000 1.008 512 K HN 0.061 nan 8.250 nan 0.000 0.490 513 L N 2.094 123.327 121.223 0.017 0.000 2.343 513 L HA 0.278 4.618 4.340 0.000 0.000 0.278 513 L C -0.807 176.078 176.870 0.026 0.000 0.996 513 L CA -0.593 54.263 54.840 0.026 0.000 0.831 513 L CB 1.533 43.612 42.059 0.032 0.000 1.232 513 L HN 0.481 nan 8.230 nan 0.000 0.413 514 V N 1.100 121.030 119.914 0.028 0.000 3.166 514 V HA 0.702 4.823 4.120 0.000 0.000 0.317 514 V C -0.169 175.942 176.094 0.029 0.000 1.136 514 V CA -0.935 61.377 62.300 0.020 0.000 1.035 514 V CB 1.721 33.549 31.823 0.009 0.000 1.110 514 V HN 0.684 nan 8.190 nan 0.000 0.450 515 E N 1.187 121.392 120.200 0.009 0.000 2.366 515 E HA 0.552 4.902 4.350 0.000 0.000 0.266 515 E C 0.338 176.942 176.600 0.007 0.000 1.015 515 E CA 1.012 57.415 56.400 0.004 0.000 0.906 515 E CB 0.788 30.459 29.700 -0.049 0.000 0.979 515 E HN 1.098 nan 8.360 nan 0.000 0.443 516 G N 1.148 109.983 108.800 0.059 0.000 2.735 516 G HA2 0.519 4.479 3.960 0.000 0.000 0.301 516 G HA3 0.519 4.479 3.960 0.000 0.000 0.301 516 G C -0.527 174.382 174.900 0.015 0.000 1.279 516 G CA -0.631 44.508 45.100 0.065 0.000 1.019 516 G HN 0.518 nan 8.290 nan 0.000 0.497 517 S N -0.641 115.040 115.700 -0.032 0.000 2.730 517 S HA 0.513 4.983 4.470 0.000 0.000 0.284 517 S C -1.972 172.367 174.600 -0.435 0.000 1.153 517 S CA -1.139 56.962 58.200 -0.165 0.000 0.995 517 S CB 2.204 65.355 63.200 -0.083 0.000 1.058 517 S HN 0.197 nan 8.310 nan 0.000 0.552 518 P HA 0.086 nan 4.420 nan 0.000 0.230 518 P C -0.229 176.949 177.300 -0.204 0.000 1.158 518 P CA 0.939 63.454 63.100 -0.975 0.000 0.769 518 P CB -0.087 31.211 31.700 -0.670 0.000 0.807 519 D N -1.342 119.018 120.400 -0.066 0.000 2.369 519 D HA -0.039 4.602 4.640 0.000 0.000 0.231 519 D C 0.441 176.791 176.300 0.084 0.000 0.967 519 D CA 0.719 54.741 54.000 0.037 0.000 0.905 519 D CB -0.561 40.234 40.800 -0.008 0.000 1.044 519 D HN 0.088 nan 8.370 nan 0.000 0.487 520 D N 0.002 120.445 120.400 0.071 0.000 2.500 520 D HA 0.232 4.872 4.640 0.000 0.000 0.219 520 D C -1.268 175.133 176.300 0.169 0.000 1.137 520 D CA -0.589 53.450 54.000 0.066 0.000 0.946 520 D CB -0.314 40.503 40.800 0.029 0.000 1.022 520 D HN 0.200 nan 8.370 nan 0.000 0.518 521 Y N -0.537 119.763 120.300 -0.001 0.000 2.604 521 Y HA 0.394 4.944 4.550 0.000 0.000 0.331 521 Y C 0.022 175.961 175.900 0.064 0.000 1.158 521 Y CA -0.576 57.558 58.100 0.055 0.000 1.056 521 Y CB 0.867 39.411 38.460 0.141 0.000 1.330 521 Y HN -0.028 nan 8.280 nan 0.000 0.457 522 T N -2.846 111.719 114.554 0.018 0.000 2.964 522 T HA 0.366 4.716 4.350 0.000 0.000 0.250 522 T C -0.306 174.433 174.700 0.066 0.000 0.982 522 T CA 0.403 62.454 62.100 -0.082 0.000 0.959 522 T CB 0.352 69.201 68.868 -0.032 0.000 1.141 522 T HN 0.628 nan 8.240 nan 0.000 0.494 523 D N 0.444 120.986 120.400 0.237 0.000 2.559 523 D HA 0.509 5.149 4.640 0.000 0.000 0.250 523 D C -1.119 175.322 176.300 0.236 0.000 1.135 523 D CA -0.620 53.501 54.000 0.200 0.000 0.955 523 D CB 2.361 43.230 40.800 0.114 0.000 1.442 523 D HN 0.049 nan 8.370 nan 0.000 0.471 524 I N 1.318 121.968 120.570 0.134 0.000 2.410 524 I HA 0.196 4.366 4.170 0.000 0.000 0.286 524 I C 0.199 176.361 176.117 0.075 0.000 1.009 524 I CA -0.575 60.765 61.300 0.067 0.000 1.111 524 I CB 1.404 39.421 38.000 0.028 0.000 1.262 524 I HN 0.125 nan 8.210 nan 0.000 0.443 525 K N 6.574 127.012 120.400 0.064 0.000 2.248 525 K HA 0.282 4.602 4.320 0.000 0.000 0.281 525 K C -1.096 175.564 176.600 0.100 0.000 1.054 525 K CA -0.421 55.909 56.287 0.071 0.000 0.903 525 K CB 0.875 33.397 32.500 0.037 0.000 1.077 525 K HN 0.333 nan 8.250 nan 0.000 0.474 526 F N 3.557 123.482 119.950 -0.041 0.000 2.424 526 F HA 0.228 4.755 4.527 0.000 0.000 0.356 526 F C -0.259 175.465 175.800 -0.126 0.000 1.110 526 F CA 0.016 57.973 58.000 -0.071 0.000 1.161 526 F CB 1.183 40.149 39.000 -0.058 0.000 1.115 526 F HN 0.380 nan 8.300 nan 0.000 0.507 527 S N 5.071 120.340 115.700 -0.718 0.000 2.482 527 S HA 0.827 5.297 4.470 0.000 0.000 0.303 527 S C -1.489 172.529 174.600 -0.971 0.000 1.091 527 S CA -0.553 57.262 58.200 -0.641 0.000 1.057 527 S CB 1.174 64.162 63.200 -0.354 0.000 1.031 527 S HN 0.455 nan 8.310 nan 0.000 0.485 528 V N 5.702 125.145 119.914 -0.786 0.000 2.577 528 V HA 0.593 4.713 4.120 0.000 0.000 0.303 528 V C -0.957 174.749 176.094 -0.647 0.000 1.042 528 V CA -0.900 60.895 62.300 -0.842 0.000 0.872 528 V CB 1.968 33.379 31.823 -0.687 0.000 0.998 528 V HN 0.731 nan 8.190 nan 0.000 0.423 529 K N 3.047 122.964 120.400 -0.804 0.000 2.413 529 K HA 0.736 5.057 4.320 0.000 0.000 0.257 529 K C -1.044 175.349 176.600 -0.346 0.000 0.946 529 K CA -0.299 55.642 56.287 -0.577 0.000 0.823 529 K CB 1.904 33.949 32.500 -0.758 0.000 1.109 529 K HN 0.783 nan 8.250 nan 0.000 0.427 530 C N 1.858 121.075 119.300 -0.139 0.000 2.947 530 C HA 0.535 4.995 4.460 0.000 0.000 0.401 530 C C -0.390 174.642 174.990 0.070 0.000 1.019 530 C CA -0.671 58.364 59.018 0.029 0.000 1.230 530 C CB 0.260 28.083 27.740 0.139 0.000 1.644 530 C HN 0.946 nan 8.230 nan 0.000 0.523 531 A N 3.916 126.802 122.820 0.110 0.000 2.548 531 A HA 0.475 4.795 4.320 0.000 0.000 0.247 531 A C 1.615 179.307 177.584 0.179 0.000 1.067 531 A CA 1.458 53.565 52.037 0.117 0.000 0.757 531 A CB -0.419 18.654 19.000 0.123 0.000 0.996 531 A HN 2.861 nan 8.150 nan 0.000 0.504 532 G N 1.441 110.289 108.800 0.080 0.000 2.253 532 G HA2 -0.272 3.688 3.960 0.000 0.000 0.251 532 G HA3 -0.272 3.688 3.960 0.000 0.000 0.251 532 G C 0.475 175.154 174.900 -0.368 0.000 0.998 532 G CA 0.441 45.567 45.100 0.043 0.000 0.621 532 G HN 1.149 nan 8.290 nan 0.000 0.524 533 M N 3.491 122.823 119.600 -0.446 0.000 2.184 533 M HA 0.449 4.929 4.480 0.000 0.000 0.351 533 M C 1.314 177.393 176.300 -0.369 0.000 1.395 533 M CA 0.507 55.378 55.300 -0.715 0.000 1.117 533 M CB 0.420 32.833 32.600 -0.312 0.000 1.708 533 M HN 0.488 nan 8.290 nan 0.000 0.468 534 T N 0.864 115.203 114.554 -0.358 0.000 2.766 534 T HA 0.136 4.486 4.350 0.000 0.000 0.295 534 T C 0.664 175.285 174.700 -0.131 0.000 1.024 534 T CA -0.700 61.286 62.100 -0.191 0.000 1.018 534 T CB 0.648 69.425 68.868 -0.151 0.000 1.002 534 T HN 0.644 nan 8.240 nan 0.000 0.532 535 D N -0.018 120.329 120.400 -0.089 0.000 2.123 535 D HA -0.086 4.554 4.640 0.000 0.000 0.196 535 D C 1.970 178.247 176.300 -0.038 0.000 0.992 535 D CA 1.327 55.290 54.000 -0.062 0.000 0.833 535 D CB -0.185 40.588 40.800 -0.045 0.000 0.954 535 D HN 0.689 nan 8.370 nan 0.000 0.455 536 K N 0.174 120.556 120.400 -0.030 0.000 2.032 536 K HA -0.100 4.220 4.320 0.000 0.000 0.209 536 K C 2.186 178.800 176.600 0.023 0.000 1.048 536 K CA 0.879 57.165 56.287 -0.002 0.000 0.927 536 K CB -0.136 32.363 32.500 -0.001 0.000 0.712 536 K HN 0.129 nan 8.250 nan 0.000 0.441 537 I N 0.956 121.534 120.570 0.014 0.000 2.315 537 I HA -0.267 3.903 4.170 0.000 0.000 0.248 537 I C 2.107 178.295 176.117 0.119 0.000 1.117 537 I CA 1.156 62.511 61.300 0.092 0.000 1.404 537 I CB -0.183 37.862 38.000 0.074 0.000 1.071 537 I HN 0.141 nan 8.210 nan 0.000 0.419 538 K N 1.142 121.553 120.400 0.018 0.000 2.113 538 K HA -0.207 4.113 4.320 0.000 0.000 0.208 538 K C 1.948 178.574 176.600 0.043 0.000 1.047 538 K CA 1.388 57.661 56.287 -0.023 0.000 0.928 538 K CB -0.155 32.286 32.500 -0.098 0.000 0.716 538 K HN 0.339 nan 8.250 nan 0.000 0.446 539 K N 0.562 120.998 120.400 0.061 0.000 2.365 539 K HA -0.077 4.243 4.320 0.000 0.000 0.199 539 K C 1.656 178.318 176.600 0.104 0.000 1.045 539 K CA 0.658 56.995 56.287 0.084 0.000 0.962 539 K CB 0.180 32.713 32.500 0.055 0.000 0.759 539 K HN 0.139 nan 8.250 nan 0.000 0.469 540 E N 0.661 120.951 120.200 0.150 0.000 2.216 540 E HA -0.036 4.314 4.350 0.000 0.000 0.192 540 E C 0.457 177.196 176.600 0.232 0.000 0.988 540 E CA 0.361 56.891 56.400 0.215 0.000 0.834 540 E CB 0.074 29.971 29.700 0.328 0.000 0.772 540 E HN -0.009 nan 8.360 nan 0.000 0.479 541 V N 2.804 122.802 119.914 0.141 0.000 2.585 541 V HA 0.042 4.162 4.120 0.000 0.000 0.296 541 V C 0.789 176.882 176.094 -0.001 0.000 1.035 541 V CA 0.367 62.656 62.300 -0.017 0.000 1.084 541 V CB 0.786 32.513 31.823 -0.160 0.000 0.953 541 V HN 0.254 nan 8.190 nan 0.000 0.483 542 T N 0.922 115.437 114.554 -0.064 0.000 2.858 542 T HA 0.514 4.864 4.350 0.000 0.000 0.285 542 T C 0.570 175.231 174.700 -0.065 0.000 1.052 542 T CA -0.528 61.436 62.100 -0.227 0.000 1.009 542 T CB 1.058 69.859 68.868 -0.111 0.000 1.241 542 T HN 0.138 nan 8.240 nan 0.000 0.542 543 F N 0.865 120.737 119.950 -0.130 0.000 2.216 543 F HA 0.047 4.574 4.527 0.000 0.000 0.300 543 F C 2.437 178.277 175.800 0.068 0.000 1.085 543 F CA 1.477 59.489 58.000 0.020 0.000 1.326 543 F CB -0.296 38.699 39.000 -0.008 0.000 1.027 543 F HN 0.610 nan 8.300 nan 0.000 0.497 544 E N -0.004 120.319 120.200 0.205 0.000 2.072 544 E HA -0.166 4.184 4.350 0.000 0.000 0.190 544 E C 1.765 178.453 176.600 0.147 0.000 0.982 544 E CA 1.338 57.830 56.400 0.154 0.000 0.803 544 E CB -0.446 29.319 29.700 0.108 0.000 0.755 544 E HN 0.411 nan 8.360 nan 0.000 0.453 545 N N -0.067 118.729 118.700 0.160 0.000 2.336 545 N HA -0.086 4.654 4.740 0.000 0.000 0.189 545 N C -0.176 175.456 175.510 0.204 0.000 1.113 545 N CA -0.083 53.100 53.050 0.222 0.000 0.858 545 N CB -0.325 38.365 38.487 0.337 0.000 0.970 545 N HN 0.033 nan 8.380 nan 0.000 0.471 546 F N 2.299 122.204 119.950 -0.074 0.000 2.651 546 F HA 0.344 4.871 4.527 0.000 0.000 0.347 546 F C -0.152 175.598 175.800 -0.083 0.000 1.284 546 F CA -0.443 57.441 58.000 -0.194 0.000 1.175 546 F CB -0.392 38.443 39.000 -0.274 0.000 1.542 546 F HN -0.139 nan 8.300 nan 0.000 0.661 547 K N 2.238 122.466 120.400 -0.287 0.000 2.509 547 K HA 0.479 4.799 4.320 0.000 0.000 0.266 547 K C -1.095 175.380 176.600 -0.208 0.000 0.987 547 K CA -1.239 54.907 56.287 -0.234 0.000 0.868 547 K CB 2.339 34.808 32.500 -0.053 0.000 1.421 547 K HN -0.056 nan 8.250 nan 0.000 0.444 548 V N 1.815 121.623 119.914 -0.177 0.000 2.557 548 V HA 0.147 4.267 4.120 0.000 0.000 0.301 548 V C 1.280 177.339 176.094 -0.058 0.000 1.026 548 V CA 1.762 63.990 62.300 -0.120 0.000 1.137 548 V CB 0.004 31.771 31.823 -0.094 0.000 0.917 548 V HN 1.161 nan 8.190 nan 0.000 0.484 549 G N 4.569 113.343 108.800 -0.043 0.000 2.316 549 G HA2 -0.237 3.723 3.960 0.000 0.000 0.203 549 G HA3 -0.237 3.723 3.960 0.000 0.000 0.203 549 G C 0.135 175.037 174.900 0.004 0.000 0.999 549 G CA -0.071 45.012 45.100 -0.028 0.000 0.649 549 G HN 0.835 nan 8.290 nan 0.000 0.489 550 F N 2.954 122.852 119.950 -0.087 0.000 2.604 550 F HA 0.464 4.991 4.527 0.000 0.000 0.393 550 F C 0.446 176.229 175.800 -0.028 0.000 1.043 550 F CA 1.185 59.166 58.000 -0.032 0.000 1.227 550 F CB 0.740 39.741 39.000 0.001 0.000 1.016 550 F HN 0.183 nan 8.300 nan 0.000 0.556 551 S N 6.357 121.677 115.700 -0.635 0.000 2.547 551 S HA 0.713 5.183 4.470 0.000 0.000 0.281 551 S C -1.264 173.057 174.600 -0.465 0.000 1.118 551 S CA -0.866 57.093 58.200 -0.401 0.000 0.947 551 S CB 0.831 63.901 63.200 -0.216 0.000 1.053 551 S HN 0.659 nan 8.310 nan 0.000 0.482 552 R N 2.616 123.002 120.500 -0.190 0.000 2.673 552 R HA 0.341 4.681 4.340 0.000 0.000 0.281 552 R C -0.798 175.518 176.300 0.026 0.000 0.991 552 R CA -0.725 55.322 56.100 -0.088 0.000 0.896 552 R CB 1.500 31.787 30.300 -0.022 0.000 1.201 552 R HN 0.649 nan 8.270 nan 0.000 0.457 553 K N 3.683 124.087 120.400 0.007 0.000 3.141 553 K HA 0.239 4.560 4.320 0.000 0.000 0.248 553 K C 0.162 176.784 176.600 0.035 0.000 1.282 553 K CA 0.110 56.414 56.287 0.028 0.000 1.251 553 K CB 0.101 32.605 32.500 0.008 0.000 1.533 553 K HN 0.506 nan 8.250 nan 0.000 0.409 554 M N -0.438 119.191 119.600 0.049 0.000 3.181 554 M HA 0.294 4.774 4.480 0.000 0.000 0.422 554 M C -0.743 175.573 176.300 0.027 0.000 1.481 554 M CA -0.613 54.709 55.300 0.036 0.000 0.783 554 M CB 0.446 33.066 32.600 0.033 0.000 1.437 554 M HN -0.136 nan 8.290 nan 0.000 0.505 555 K N 2.761 123.185 120.400 0.040 0.000 2.265 555 K HA 0.559 4.879 4.320 0.000 0.000 0.267 555 K C -2.767 173.847 176.600 0.023 0.000 0.994 555 K CA -1.537 54.759 56.287 0.014 0.000 0.860 555 K CB 1.660 34.182 32.500 0.036 0.000 1.099 555 K HN -0.028 nan 8.250 nan 0.000 0.448 556 P HA 0.009 nan 4.420 nan 0.000 0.271 556 P C -1.469 175.845 177.300 0.024 0.000 1.226 556 P CA -0.013 63.094 63.100 0.013 0.000 0.765 556 P CB 0.482 32.178 31.700 -0.007 0.000 0.835 557 K N 4.197 124.619 120.400 0.037 0.000 2.270 557 K HA 0.654 4.974 4.320 0.000 0.000 0.255 557 K C -2.953 173.677 176.600 0.050 0.000 0.936 557 K CA -2.547 53.766 56.287 0.043 0.000 0.809 557 K CB 1.469 33.997 32.500 0.047 0.000 1.131 557 K HN 0.109 nan 8.250 nan 0.000 0.427 558 P HA 0.129 nan 4.420 nan 0.000 0.280 558 P C -1.105 176.225 177.300 0.050 0.000 1.244 558 P CA -0.603 62.537 63.100 0.067 0.000 0.784 558 P CB 1.248 32.989 31.700 0.068 0.000 0.913 559 V N 4.082 124.019 119.914 0.039 0.000 2.483 559 V HA 0.204 4.324 4.120 0.000 0.000 0.297 559 V C 0.071 176.156 176.094 -0.016 0.000 1.027 559 V CA -0.743 61.568 62.300 0.019 0.000 0.855 559 V CB 1.624 33.458 31.823 0.018 0.000 0.995 559 V HN 0.418 nan 8.190 nan 0.000 0.424 560 Q N 3.796 123.587 119.800 -0.015 0.000 2.286 560 Q HA 0.420 4.760 4.340 0.000 0.000 0.267 560 Q C -0.195 175.755 176.000 -0.083 0.000 1.028 560 Q CA 0.101 55.866 55.803 -0.064 0.000 0.901 560 Q CB 1.711 30.430 28.738 -0.032 0.000 1.183 560 Q HN 0.802 nan 8.270 nan 0.000 0.392 561 V N -0.023 119.817 119.914 -0.125 0.000 3.040 561 V HA 0.621 4.741 4.120 0.000 0.000 0.312 561 V C -2.724 173.293 176.094 -0.127 0.000 1.115 561 V CA -3.145 59.096 62.300 -0.099 0.000 0.998 561 V CB 1.842 33.626 31.823 -0.065 0.000 1.042 561 V HN 0.434 nan 8.190 nan 0.000 0.433 562 P HA 0.315 nan 4.420 nan 0.000 0.257 562 P C 0.919 178.168 177.300 -0.086 0.000 1.189 562 P CA 2.008 65.059 63.100 -0.081 0.000 0.780 562 P CB 0.281 31.955 31.700 -0.044 0.000 0.772 563 G N 2.268 110.993 108.800 -0.125 0.000 2.491 563 G HA2 0.049 4.009 3.960 0.000 0.000 0.203 563 G HA3 0.049 4.009 3.960 0.000 0.000 0.203 563 G C 0.311 174.979 174.900 -0.388 0.000 1.052 563 G CA 0.071 45.102 45.100 -0.114 0.000 0.675 563 G HN 0.905 nan 8.290 nan 0.000 0.504 564 G N -1.438 106.976 108.800 -0.643 0.000 2.435 564 G HA2 0.613 4.573 3.960 0.000 0.000 0.228 564 G HA3 0.613 4.573 3.960 0.000 0.000 0.228 564 G C -1.271 173.105 174.900 -0.874 0.000 1.198 564 G CA 0.733 44.973 45.100 -1.435 0.000 0.948 564 G HN 1.378 nan 8.290 nan 0.000 0.487 565 V N -0.399 118.939 119.914 -0.959 0.000 2.667 565 V HA 0.842 4.962 4.120 0.000 0.000 0.308 565 V C -0.214 175.810 176.094 -0.117 0.000 1.048 565 V CA -0.865 61.193 62.300 -0.403 0.000 0.928 565 V CB 1.403 33.003 31.823 -0.371 0.000 1.004 565 V HN 0.723 nan 8.190 nan 0.000 0.444 566 V N 3.656 123.582 119.914 0.020 0.000 2.789 566 V HA 0.476 4.596 4.120 0.000 0.000 0.311 566 V C -0.335 175.841 176.094 0.136 0.000 1.073 566 V CA -0.618 61.761 62.300 0.131 0.000 0.921 566 V CB 2.046 33.920 31.823 0.085 0.000 1.009 566 V HN 0.712 nan 8.190 nan 0.000 0.426 567 L N 3.902 125.220 121.223 0.158 0.000 2.326 567 L HA 0.668 5.008 4.340 0.000 0.000 0.278 567 L C -0.636 176.273 176.870 0.065 0.000 1.092 567 L CA -0.453 54.445 54.840 0.097 0.000 0.810 567 L CB 1.473 43.569 42.059 0.062 0.000 1.153 567 L HN 0.360 nan 8.230 nan 0.000 0.439 568 V N 1.353 121.298 119.914 0.051 0.000 2.841 568 V HA 0.246 4.366 4.120 0.000 0.000 0.310 568 V C -0.564 175.552 176.094 0.036 0.000 1.090 568 V CA -1.017 61.308 62.300 0.041 0.000 0.930 568 V CB 2.350 34.195 31.823 0.037 0.000 1.014 568 V HN 0.616 nan 8.190 nan 0.000 0.425 569 D N 2.822 123.242 120.400 0.032 0.000 2.455 569 D HA 0.291 4.931 4.640 0.000 0.000 0.241 569 D C -0.530 175.791 176.300 0.035 0.000 1.138 569 D CA 0.669 54.688 54.000 0.032 0.000 0.877 569 D CB 1.294 42.110 40.800 0.027 0.000 1.187 569 D HN 0.685 nan 8.370 nan 0.000 0.451 570 D N -0.221 120.206 120.400 0.046 0.000 2.732 570 D HA 0.209 4.849 4.640 0.000 0.000 0.229 570 D C -1.072 175.274 176.300 0.077 0.000 1.152 570 D CA -0.573 53.461 54.000 0.056 0.000 0.854 570 D CB 1.310 42.149 40.800 0.065 0.000 1.590 570 D HN -0.025 nan 8.370 nan 0.000 0.468 571 T N 2.886 117.479 114.554 0.064 0.000 2.799 571 T HA 0.252 4.603 4.350 0.000 0.000 0.296 571 T C -0.243 174.529 174.700 0.120 0.000 0.947 571 T CA -0.074 62.064 62.100 0.065 0.000 1.141 571 T CB -0.240 68.636 68.868 0.015 0.000 0.891 571 T HN 0.246 nan 8.240 nan 0.000 0.533 572 F N 3.149 123.098 119.950 -0.002 0.000 2.450 572 F HA 0.603 5.130 4.527 0.000 0.000 0.332 572 F C -0.142 175.669 175.800 0.017 0.000 1.093 572 F CA -0.438 57.575 58.000 0.021 0.000 1.003 572 F CB 1.485 40.514 39.000 0.047 0.000 1.151 572 F HN 0.469 nan 8.300 nan 0.000 0.474 573 T N 6.640 120.666 114.554 -0.879 0.000 2.952 573 T HA 0.438 4.788 4.350 0.000 0.000 0.305 573 T C -0.463 173.784 174.700 -0.754 0.000 1.064 573 T CA -0.575 61.165 62.100 -0.600 0.000 1.008 573 T CB 1.465 70.161 68.868 -0.287 0.000 1.078 573 T HN 0.471 nan 8.240 nan 0.000 0.459 574 I N 3.574 123.916 120.570 -0.381 0.000 2.421 574 I HA 0.158 4.328 4.170 0.000 0.000 0.291 574 I C 0.803 176.816 176.117 -0.174 0.000 1.089 574 I CA -0.413 60.748 61.300 -0.231 0.000 1.354 574 I CB 0.244 38.189 38.000 -0.091 0.000 1.413 574 I HN 0.262 nan 8.210 nan 0.000 0.513 575 K N 0.000 120.305 120.400 -0.158 0.000 2.780 575 K HA 0.000 4.320 4.320 0.000 0.000 0.191 575 K CA 0.000 56.227 56.287 -0.099 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