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 1m03_1_A DATA FIRST_RESID 8 DATA SEQUENCE DRKAPVRPTP LDRVIPAPAS VDPGGAPYRI TRGTHIRVDD SREARRVGDY DATA SEQUENCE LADLLRPATG YRLPVTAHGH GGIRLRLAGG PYGDEGYRLD SGPAGVTITA DATA SEQUENCE RKAAGLFHGV QTLRQLLPPA VEKDSAQPGP WLVAGGTIED TPRYAWRSAM DATA SEQUENCE LDVSRHFFGV DEVKRYIDRV ARYKYNKLHL HLSDDQGWRI AIDSWPRLAT DATA SEQUENCE YGGSTEVGGG PGGYYTKAEY KEIVRYAASR HLEVVPEIDM PGHTNAALAS DATA SEQUENCE YAELNcDGVA PPLYTGTKVG FSSLcVDKDV TYDFVDDVIG ELAALTPGRY DATA SEQUENCE LHIGGAEAHS TPKADFVAFM KRVQPIVAKY GKTVVGWHQL AGAEPVEGAL DATA SEQUENCE VQYWGLDRTG DAEKAEVAEA ARNGTGLILS PADRTYLDMK YTKDTPLGLS DATA SEQUENCE WAGYVEVQRS YDWDPAGYLP GAPADAVRGV EAPLWTETLS DPDQLDYMAF DATA SEQUENCE PRLPGVAELG WSPASTHDWD TYKVRLAAQA PYWEAAGIDF YRSPQVPWT 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.253 176.300 -0.078 0.000 2.045 8 D CA 0.000 53.959 54.000 -0.069 0.000 0.868 8 D CB 0.000 40.757 40.800 -0.071 0.000 0.688 9 R N 0.800 121.259 120.500 -0.069 0.000 2.080 9 R HA -0.117 4.221 4.340 -0.002 0.000 0.236 9 R C 1.439 177.667 176.300 -0.120 0.000 1.137 9 R CA 1.610 57.664 56.100 -0.075 0.000 0.943 9 R CB -0.043 30.227 30.300 -0.051 0.000 0.846 9 R HN -0.003 nan 8.270 nan 0.000 0.431 10 K N 0.059 120.386 120.400 -0.121 0.000 2.097 10 K HA 0.016 4.334 4.320 -0.002 0.000 0.205 10 K C 0.551 177.037 176.600 -0.190 0.000 1.050 10 K CA 1.299 57.492 56.287 -0.156 0.000 0.938 10 K CB 0.386 32.816 32.500 -0.118 0.000 0.718 10 K HN 0.166 nan 8.250 nan 0.000 0.442 11 A N 1.250 123.967 122.820 -0.171 0.000 2.943 11 A HA 0.413 4.731 4.320 -0.002 0.000 0.327 11 A C -2.742 174.743 177.584 -0.166 0.000 1.141 11 A CA -1.524 50.390 52.037 -0.204 0.000 0.773 11 A CB 0.282 19.145 19.000 -0.228 0.000 1.143 11 A HN -0.087 nan 8.150 nan 0.000 0.463 12 P HA 0.106 nan 4.420 nan 0.000 0.267 12 P C 1.247 178.481 177.300 -0.110 0.000 1.200 12 P CA -0.124 62.912 63.100 -0.108 0.000 0.772 12 P CB 0.925 32.574 31.700 -0.085 0.000 0.855 13 V N 1.792 121.654 119.914 -0.087 0.000 2.453 13 V HA -0.106 4.013 4.120 -0.002 0.000 0.247 13 V C 1.301 177.352 176.094 -0.073 0.000 1.048 13 V CA 1.668 63.919 62.300 -0.081 0.000 1.049 13 V CB -0.605 31.179 31.823 -0.064 0.000 0.672 13 V HN 0.512 nan 8.190 nan 0.000 0.457 14 R N 0.415 120.880 120.500 -0.059 0.000 2.828 14 R HA 0.425 4.764 4.340 -0.002 0.000 0.264 14 R C -2.542 173.736 176.300 -0.038 0.000 1.022 14 R CA -1.981 54.092 56.100 -0.044 0.000 1.021 14 R CB 0.878 31.158 30.300 -0.033 0.000 1.163 14 R HN 0.150 nan 8.270 nan 0.000 0.494 15 P HA 0.019 nan 4.420 nan 0.000 0.275 15 P C -0.213 177.088 177.300 0.002 0.000 1.228 15 P CA -0.190 62.908 63.100 -0.003 0.000 0.786 15 P CB 0.526 32.234 31.700 0.013 0.000 0.927 16 T N 0.096 114.660 114.554 0.016 0.000 2.926 16 T HA 0.231 4.580 4.350 -0.002 0.000 0.307 16 T C -2.265 172.436 174.700 0.002 0.000 1.059 16 T CA -1.420 60.687 62.100 0.011 0.000 1.122 16 T CB -0.890 67.999 68.868 0.035 0.000 0.972 16 T HN 0.231 nan 8.240 nan 0.000 0.545 17 P HA 0.036 nan 4.420 nan 0.000 0.265 17 P C 0.866 178.161 177.300 -0.008 0.000 1.187 17 P CA -0.435 62.657 63.100 -0.013 0.000 0.766 17 P CB 0.293 31.977 31.700 -0.027 0.000 0.820 18 L N 3.501 124.726 121.223 0.003 0.000 2.187 18 L HA -0.170 4.169 4.340 -0.002 0.000 0.213 18 L C 1.519 178.392 176.870 0.005 0.000 1.100 18 L CA 1.973 56.819 54.840 0.011 0.000 0.765 18 L CB -0.817 41.254 42.059 0.020 0.000 0.904 18 L HN 0.435 nan 8.230 nan 0.000 0.437 19 D N -1.272 119.125 120.400 -0.005 0.000 2.350 19 D HA -0.152 4.487 4.640 -0.002 0.000 0.213 19 D C 1.338 177.621 176.300 -0.028 0.000 1.031 19 D CA -0.089 53.907 54.000 -0.006 0.000 0.861 19 D CB -0.304 40.493 40.800 -0.005 0.000 0.926 19 D HN 0.280 nan 8.370 nan 0.000 0.520 20 R N 1.436 121.908 120.500 -0.047 0.000 4.164 20 R HA 0.239 4.578 4.340 -0.002 0.000 0.195 20 R C -0.435 175.803 176.300 -0.105 0.000 1.712 20 R CA -0.226 55.823 56.100 -0.085 0.000 1.457 20 R CB -0.285 29.962 30.300 -0.089 0.000 1.387 20 R HN 0.123 nan 8.270 nan 0.000 0.785 21 V N -0.653 119.212 119.914 -0.081 0.000 3.114 21 V HA 0.650 4.769 4.120 -0.002 0.000 0.308 21 V C -0.691 175.381 176.094 -0.037 0.000 1.168 21 V CA -1.143 61.107 62.300 -0.084 0.000 1.015 21 V CB 2.404 34.188 31.823 -0.065 0.000 1.050 21 V HN 0.223 nan 8.190 nan 0.000 0.433 22 I N 2.420 122.988 120.570 -0.003 0.000 2.466 22 I HA 0.547 4.716 4.170 -0.002 0.000 0.289 22 I C -2.639 173.533 176.117 0.091 0.000 1.026 22 I CA -2.085 59.268 61.300 0.087 0.000 1.078 22 I CB 2.683 40.764 38.000 0.134 0.000 1.249 22 I HN 0.488 nan 8.210 nan 0.000 0.429 23 P HA 0.104 nan 4.420 nan 0.000 0.272 23 P C -0.527 176.804 177.300 0.052 0.000 1.223 23 P CA -0.314 62.805 63.100 0.032 0.000 0.784 23 P CB 0.615 32.290 31.700 -0.042 0.000 0.923 24 A N 4.093 127.002 122.820 0.147 0.000 2.524 24 A HA 0.290 4.609 4.320 -0.002 0.000 0.250 24 A C -2.106 175.582 177.584 0.173 0.000 1.078 24 A CA -0.781 51.337 52.037 0.134 0.000 0.761 24 A CB -1.217 17.874 19.000 0.151 0.000 1.012 24 A HN 0.389 nan 8.150 nan 0.000 0.500 25 P HA 0.236 nan 4.420 nan 0.000 0.272 25 P C 0.843 178.237 177.300 0.157 0.000 1.223 25 P CA 0.395 63.604 63.100 0.182 0.000 0.784 25 P CB 0.936 32.701 31.700 0.109 0.000 0.923 26 A N 1.469 124.383 122.820 0.157 0.000 1.933 26 A HA -0.042 4.277 4.320 -0.002 0.000 0.218 26 A C 1.102 178.712 177.584 0.042 0.000 1.175 26 A CA 1.809 53.887 52.037 0.070 0.000 0.628 26 A CB -0.579 18.432 19.000 0.017 0.000 0.814 26 A HN 0.517 nan 8.150 nan 0.000 0.444 27 S N -1.426 114.296 115.700 0.037 0.000 2.614 27 S HA 0.543 5.012 4.470 -0.002 0.000 0.275 27 S C -1.451 173.165 174.600 0.027 0.000 1.161 27 S CA -0.516 57.700 58.200 0.027 0.000 0.969 27 S CB 1.563 64.775 63.200 0.020 0.000 1.059 27 S HN 0.383 nan 8.310 nan 0.000 0.482 28 V N 4.188 124.119 119.914 0.027 0.000 2.483 28 V HA 0.533 4.652 4.120 -0.002 0.000 0.297 28 V C -1.047 175.060 176.094 0.021 0.000 1.027 28 V CA -0.688 61.628 62.300 0.026 0.000 0.855 28 V CB 1.856 33.694 31.823 0.027 0.000 0.995 28 V HN 0.894 nan 8.190 nan 0.000 0.424 29 D N 6.474 126.887 120.400 0.022 0.000 2.404 29 D HA 0.381 5.020 4.640 -0.002 0.000 0.267 29 D C -2.482 173.830 176.300 0.020 0.000 1.194 29 D CA -1.711 52.301 54.000 0.020 0.000 0.910 29 D CB 1.872 42.684 40.800 0.021 0.000 1.090 29 D HN 0.296 nan 8.370 nan 0.000 0.511 30 P HA 0.467 nan 4.420 nan 0.000 0.275 30 P C 0.002 177.312 177.300 0.017 0.000 1.228 30 P CA -0.150 62.960 63.100 0.017 0.000 0.786 30 P CB 1.576 33.283 31.700 0.012 0.000 0.927 31 G N -0.285 108.527 108.800 0.019 0.000 2.442 31 G HA2 0.528 4.487 3.960 -0.002 0.000 0.296 31 G HA3 0.528 4.487 3.960 -0.002 0.000 0.296 31 G C -0.390 174.523 174.900 0.022 0.000 1.564 31 G CA 0.367 45.477 45.100 0.018 0.000 0.828 31 G HN 0.757 nan 8.290 nan 0.000 0.571 32 G N -0.474 108.338 108.800 0.019 0.000 2.698 32 G HA2 0.407 4.366 3.960 -0.002 0.000 0.233 32 G HA3 0.407 4.366 3.960 -0.002 0.000 0.233 32 G C 0.593 175.509 174.900 0.026 0.000 1.352 32 G CA 0.582 45.695 45.100 0.023 0.000 0.879 32 G HN 2.390 nan 8.290 nan 0.000 0.567 33 A N 1.128 123.966 122.820 0.031 0.000 2.271 33 A HA 0.867 5.186 4.320 -0.002 0.000 0.288 33 A C -1.017 176.599 177.584 0.053 0.000 1.094 33 A CA -0.209 51.848 52.037 0.034 0.000 0.828 33 A CB 0.613 19.631 19.000 0.030 0.000 1.091 33 A HN 0.900 nan 8.150 nan 0.000 0.493 34 P HA 0.253 nan 4.420 nan 0.000 0.282 34 P C -1.279 176.099 177.300 0.129 0.000 1.287 34 P CA -0.103 63.046 63.100 0.082 0.000 0.792 34 P CB 0.547 32.278 31.700 0.051 0.000 1.163 35 Y N 0.456 120.777 120.300 0.035 0.000 2.419 35 Y HA 0.523 5.073 4.550 -0.002 0.000 0.328 35 Y C 0.041 175.979 175.900 0.063 0.000 1.162 35 Y CA -0.990 57.136 58.100 0.043 0.000 1.174 35 Y CB 1.385 39.870 38.460 0.043 0.000 1.228 35 Y HN 0.291 nan 8.280 nan 0.000 0.473 36 R N 6.648 126.616 120.500 -0.886 0.000 2.502 36 R HA 0.474 4.813 4.340 -0.002 0.000 0.300 36 R C -1.590 174.230 176.300 -0.799 0.000 0.984 36 R CA -0.592 55.175 56.100 -0.554 0.000 0.882 36 R CB 0.808 30.952 30.300 -0.259 0.000 1.180 36 R HN 0.848 nan 8.270 nan 0.000 0.444 37 I N 4.439 124.835 120.570 -0.291 0.000 2.471 37 I HA 0.125 4.294 4.170 -0.002 0.000 0.286 37 I C 0.708 176.943 176.117 0.197 0.000 1.079 37 I CA 0.191 61.493 61.300 0.004 0.000 1.398 37 I CB 1.306 39.452 38.000 0.243 0.000 1.403 37 I HN 0.671 nan 8.210 nan 0.000 0.530 38 T N 2.239 116.805 114.554 0.021 0.000 2.926 38 T HA 0.353 4.702 4.350 -0.002 0.000 0.289 38 T C 1.098 175.318 174.700 -0.799 0.000 1.054 38 T CA -1.005 61.015 62.100 -0.132 0.000 1.015 38 T CB 1.600 70.407 68.868 -0.102 0.000 1.167 38 T HN 0.728 nan 8.240 nan 0.000 0.526 39 R N 0.374 120.216 120.500 -1.098 0.000 2.153 39 R HA -0.090 4.249 4.340 -0.002 0.000 0.252 39 R C 1.858 177.814 176.300 -0.573 0.000 1.158 39 R CA 2.082 57.441 56.100 -1.236 0.000 0.975 39 R CB -1.355 28.677 30.300 -0.447 0.000 0.871 39 R HN 0.734 nan 8.270 nan 0.000 0.450 40 G N 0.650 109.277 108.800 -0.288 0.000 2.985 40 G HA2 0.002 3.961 3.960 -0.002 0.000 0.209 40 G HA3 0.002 3.961 3.960 -0.002 0.000 0.209 40 G C -0.101 174.840 174.900 0.067 0.000 1.165 40 G CA -0.139 44.919 45.100 -0.069 0.000 0.776 40 G HN 0.266 nan 8.290 nan 0.000 0.541 41 T N 1.872 116.423 114.554 -0.005 0.000 2.908 41 T HA 0.165 4.514 4.350 -0.002 0.000 0.301 41 T C -0.321 174.519 174.700 0.234 0.000 1.019 41 T CA 0.384 62.561 62.100 0.129 0.000 1.152 41 T CB 0.482 69.434 68.868 0.140 0.000 0.966 41 T HN 0.261 nan 8.240 nan 0.000 0.540 42 H N 1.490 120.555 119.070 -0.007 0.000 2.533 42 H HA 0.534 5.089 4.556 -0.002 0.000 0.343 42 H C 0.082 175.393 175.328 -0.029 0.000 1.160 42 H CA -1.200 54.830 56.048 -0.031 0.000 1.218 42 H CB 0.803 30.528 29.762 -0.061 0.000 1.566 42 H HN 0.467 nan 8.280 nan 0.000 0.522 43 I N 2.467 123.070 120.570 0.054 0.000 2.330 43 I HA 0.217 4.386 4.170 -0.002 0.000 0.286 43 I C -0.000 176.115 176.117 -0.003 0.000 1.025 43 I CA -0.719 60.589 61.300 0.013 0.000 1.197 43 I CB 0.568 38.562 38.000 -0.009 0.000 1.358 43 I HN 0.229 nan 8.210 nan 0.000 0.467 44 R N 6.931 127.423 120.500 -0.013 0.000 2.254 44 R HA 0.597 4.936 4.340 -0.002 0.000 0.318 44 R C -0.953 175.328 176.300 -0.032 0.000 1.031 44 R CA -0.332 55.745 56.100 -0.037 0.000 0.905 44 R CB 0.914 31.177 30.300 -0.062 0.000 1.050 44 R HN 0.477 nan 8.270 nan 0.000 0.456 45 V N -0.261 119.640 119.914 -0.022 0.000 3.158 45 V HA 0.624 4.743 4.120 -0.002 0.000 0.311 45 V C -0.604 175.486 176.094 -0.006 0.000 1.181 45 V CA -1.135 61.158 62.300 -0.011 0.000 1.054 45 V CB 2.152 33.977 31.823 0.002 0.000 1.085 45 V HN 0.682 nan 8.190 nan 0.000 0.446 46 D N 0.955 121.354 120.400 -0.001 0.000 2.358 46 D HA 0.191 4.830 4.640 -0.002 0.000 0.244 46 D C -0.551 175.757 176.300 0.012 0.000 1.163 46 D CA 0.227 54.229 54.000 0.003 0.000 0.945 46 D CB 1.104 41.907 40.800 0.004 0.000 1.152 46 D HN 0.883 nan 8.370 nan 0.000 0.451 47 D N 0.050 120.459 120.400 0.015 0.000 2.608 47 D HA 0.127 4.766 4.640 -0.002 0.000 0.224 47 D C -0.804 175.505 176.300 0.015 0.000 1.123 47 D CA -0.191 53.821 54.000 0.020 0.000 1.030 47 D CB -0.394 40.419 40.800 0.021 0.000 1.093 47 D HN 0.270 nan 8.370 nan 0.000 0.497 48 S N 0.856 116.565 115.700 0.014 0.000 2.570 48 S HA 0.413 4.882 4.470 -0.002 0.000 0.270 48 S C 0.725 175.332 174.600 0.011 0.000 1.149 48 S CA -1.043 57.163 58.200 0.011 0.000 0.837 48 S CB 2.005 65.211 63.200 0.010 0.000 1.124 48 S HN 0.111 nan 8.310 nan 0.000 0.465 49 R N 1.471 121.975 120.500 0.007 0.000 2.073 49 R HA -0.092 4.246 4.340 -0.002 0.000 0.234 49 R C 2.115 178.418 176.300 0.005 0.000 1.134 49 R CA 2.542 58.645 56.100 0.005 0.000 0.952 49 R CB -0.853 29.446 30.300 -0.001 0.000 0.850 49 R HN 0.928 nan 8.270 nan 0.000 0.433 50 E N -0.689 119.514 120.200 0.004 0.000 2.150 50 E HA -0.126 4.223 4.350 -0.002 0.000 0.193 50 E C 1.803 178.414 176.600 0.020 0.000 0.985 50 E CA 1.135 57.540 56.400 0.008 0.000 0.814 50 E CB -0.301 29.404 29.700 0.009 0.000 0.752 50 E HN 0.371 nan 8.360 nan 0.000 0.466 51 A N 1.959 124.789 122.820 0.017 0.000 1.873 51 A HA -0.084 4.235 4.320 -0.002 0.000 0.215 51 A C 2.285 179.884 177.584 0.026 0.000 1.186 51 A CA 1.250 53.299 52.037 0.019 0.000 0.616 51 A CB -0.394 18.614 19.000 0.013 0.000 0.823 51 A HN 0.113 nan 8.150 nan 0.000 0.442 52 R N -1.011 119.503 120.500 0.023 0.000 2.120 52 R HA -0.117 4.222 4.340 -0.002 0.000 0.234 52 R C 2.426 178.749 176.300 0.038 0.000 1.123 52 R CA 1.454 57.570 56.100 0.027 0.000 0.975 52 R CB -0.259 30.054 30.300 0.022 0.000 0.866 52 R HN 0.520 nan 8.270 nan 0.000 0.446 53 R N 0.480 121.002 120.500 0.037 0.000 2.073 53 R HA -0.119 4.220 4.340 -0.002 0.000 0.234 53 R C 2.075 178.435 176.300 0.099 0.000 1.134 53 R CA 1.452 57.579 56.100 0.045 0.000 0.952 53 R CB -0.177 30.130 30.300 0.010 0.000 0.850 53 R HN 0.017 nan 8.270 nan 0.000 0.433 54 V N -0.210 119.767 119.914 0.105 0.000 2.548 54 V HA -0.075 4.044 4.120 -0.002 0.000 0.249 54 V C 2.265 178.455 176.094 0.160 0.000 1.055 54 V CA 1.851 64.253 62.300 0.170 0.000 1.065 54 V CB -0.770 31.127 31.823 0.123 0.000 0.681 54 V HN 0.639 nan 8.190 nan 0.000 0.462 55 G N 0.006 108.858 108.800 0.086 0.000 2.421 55 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.216 55 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.216 55 G C 1.241 176.173 174.900 0.054 0.000 1.171 55 G CA 1.014 46.145 45.100 0.051 0.000 0.775 55 G HN 0.491 nan 8.290 nan 0.000 0.543 56 D N -0.541 119.899 120.400 0.067 0.000 2.144 56 D HA -0.117 4.522 4.640 -0.002 0.000 0.199 56 D C 1.926 178.269 176.300 0.072 0.000 0.984 56 D CA 0.778 54.810 54.000 0.052 0.000 0.834 56 D CB -0.317 40.514 40.800 0.053 0.000 0.955 56 D HN 0.404 nan 8.370 nan 0.000 0.465 57 Y N 1.452 121.759 120.300 0.013 0.000 2.145 57 Y HA -0.214 4.335 4.550 -0.002 0.000 0.286 57 Y C 2.169 178.055 175.900 -0.023 0.000 1.145 57 Y CA 1.137 59.251 58.100 0.023 0.000 1.148 57 Y CB -0.421 38.103 38.460 0.107 0.000 0.981 57 Y HN -0.063 nan 8.280 nan 0.000 0.507 58 L N 0.823 122.034 121.223 -0.020 0.000 2.017 58 L HA -0.058 4.281 4.340 -0.002 0.000 0.208 58 L C 2.474 179.240 176.870 -0.173 0.000 1.073 58 L CA 2.207 56.960 54.840 -0.145 0.000 0.745 58 L CB -1.496 40.539 42.059 -0.041 0.000 0.894 58 L HN 0.268 nan 8.230 nan 0.000 0.432 59 A N -0.613 122.145 122.820 -0.103 0.000 1.883 59 A HA -0.260 4.059 4.320 -0.002 0.000 0.217 59 A C 2.015 179.517 177.584 -0.136 0.000 1.186 59 A CA 2.056 54.033 52.037 -0.100 0.000 0.624 59 A CB -1.005 17.958 19.000 -0.061 0.000 0.822 59 A HN 0.564 nan 8.150 nan 0.000 0.444 60 D N -0.079 120.234 120.400 -0.145 0.000 2.149 60 D HA -0.113 4.526 4.640 -0.002 0.000 0.198 60 D C 1.873 178.049 176.300 -0.207 0.000 0.990 60 D CA 0.969 54.879 54.000 -0.151 0.000 0.839 60 D CB -0.315 40.410 40.800 -0.126 0.000 0.948 60 D HN 0.476 nan 8.370 nan 0.000 0.460 61 L N -0.092 120.948 121.223 -0.305 0.000 2.156 61 L HA -0.061 4.278 4.340 -0.002 0.000 0.208 61 L C 2.241 178.963 176.870 -0.246 0.000 1.095 61 L CA 0.595 55.254 54.840 -0.302 0.000 0.770 61 L CB -0.085 41.733 42.059 -0.401 0.000 0.914 61 L HN 0.048 nan 8.230 nan 0.000 0.439 62 L N -1.616 119.457 121.223 -0.251 0.000 2.408 62 L HA 0.029 4.368 4.340 -0.002 0.000 0.215 62 L C 2.580 179.255 176.870 -0.326 0.000 1.081 62 L CA 0.212 54.866 54.840 -0.310 0.000 0.840 62 L CB -0.316 41.567 42.059 -0.293 0.000 1.002 62 L HN 0.092 nan 8.230 nan 0.000 0.468 63 R N 0.614 120.982 120.500 -0.219 0.000 2.096 63 R HA -0.169 4.170 4.340 -0.002 0.000 0.240 63 R C -0.334 175.857 176.300 -0.181 0.000 1.139 63 R CA 1.735 57.730 56.100 -0.175 0.000 0.952 63 R CB -1.522 28.715 30.300 -0.104 0.000 0.854 63 R HN 0.304 nan 8.270 nan 0.000 0.436 64 P HA -0.153 nan 4.420 nan 0.000 0.214 64 P C 0.930 178.148 177.300 -0.137 0.000 1.163 64 P CA 1.860 64.889 63.100 -0.119 0.000 0.883 64 P CB -0.006 31.638 31.700 -0.093 0.000 0.788 65 A N -0.826 121.879 122.820 -0.192 0.000 1.968 65 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 65 A C 2.193 179.636 177.584 -0.235 0.000 1.169 65 A CA 2.281 54.225 52.037 -0.154 0.000 0.638 65 A CB -1.828 17.086 19.000 -0.143 0.000 0.812 65 A HN 0.350 nan 8.150 nan 0.000 0.446 66 T N -4.425 109.767 114.554 -0.603 0.000 2.976 66 T HA 0.345 4.694 4.350 -0.002 0.000 0.257 66 T C 1.579 175.934 174.700 -0.576 0.000 1.051 66 T CA 1.261 62.811 62.100 -0.916 0.000 1.141 66 T CB -0.439 67.504 68.868 -1.542 0.000 0.881 66 T HN 1.685 nan 8.240 nan 0.000 0.461 67 G N 0.876 109.492 108.800 -0.306 0.000 2.147 67 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.244 67 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.244 67 G C -0.246 174.693 174.900 0.065 0.000 1.005 67 G CA 0.198 45.245 45.100 -0.089 0.000 0.713 67 G HN 0.589 nan 8.290 nan 0.000 0.515 68 Y N -0.672 119.576 120.300 -0.086 0.000 2.376 68 Y HA 0.573 5.122 4.550 -0.002 0.000 0.325 68 Y C 1.611 177.465 175.900 -0.075 0.000 1.199 68 Y CA -1.349 56.708 58.100 -0.071 0.000 1.206 68 Y CB 0.742 39.144 38.460 -0.096 0.000 1.229 68 Y HN 0.088 nan 8.280 nan 0.000 0.480 69 R N 1.265 121.825 120.500 0.101 0.000 2.066 69 R HA -0.047 4.292 4.340 -0.002 0.000 0.232 69 R C 0.089 176.375 176.300 -0.024 0.000 1.131 69 R CA 1.073 57.179 56.100 0.009 0.000 0.955 69 R CB -0.368 29.913 30.300 -0.031 0.000 0.851 69 R HN 0.859 nan 8.270 nan 0.000 0.432 70 L N 1.597 122.804 121.223 -0.027 0.000 3.823 70 L HA -0.138 4.201 4.340 -0.002 0.000 0.525 70 L C -2.144 174.662 176.870 -0.108 0.000 1.247 70 L CA -0.616 54.194 54.840 -0.049 0.000 0.776 70 L CB -1.181 40.870 42.059 -0.014 0.000 1.443 70 L HN 0.302 nan 8.230 nan 0.000 0.831 71 P HA 0.186 nan 4.420 nan 0.000 0.271 71 P C -0.282 176.925 177.300 -0.155 0.000 1.218 71 P CA -0.077 62.895 63.100 -0.213 0.000 0.780 71 P CB 1.456 32.938 31.700 -0.363 0.000 0.901 72 V N 3.532 123.396 119.914 -0.083 0.000 2.347 72 V HA 0.459 4.578 4.120 -0.002 0.000 0.280 72 V C 0.750 176.831 176.094 -0.022 0.000 1.021 72 V CA -0.015 62.259 62.300 -0.042 0.000 0.847 72 V CB 1.021 32.834 31.823 -0.016 0.000 0.990 72 V HN 0.862 nan 8.190 nan 0.000 0.444 73 T N 1.597 116.137 114.554 -0.024 0.000 2.864 73 T HA 0.717 5.066 4.350 -0.002 0.000 0.299 73 T C 0.117 174.827 174.700 0.017 0.000 1.166 73 T CA -0.116 61.994 62.100 0.016 0.000 1.007 73 T CB 2.253 71.086 68.868 -0.059 0.000 1.219 73 T HN 0.677 nan 8.240 nan 0.000 0.506 74 A N 1.518 124.409 122.820 0.118 0.000 2.577 74 A HA 0.441 4.760 4.320 -0.002 0.000 0.280 74 A C 0.514 178.180 177.584 0.137 0.000 1.331 74 A CA -0.363 51.728 52.037 0.090 0.000 0.935 74 A CB -0.833 18.216 19.000 0.081 0.000 1.082 74 A HN 1.020 nan 8.150 nan 0.000 0.525 75 H N -3.348 115.726 119.070 0.006 0.000 2.980 75 H HA 0.625 5.180 4.556 -0.002 0.000 0.367 75 H C 0.160 175.495 175.328 0.011 0.000 1.206 75 H CA -0.473 55.575 56.048 0.000 0.000 1.126 75 H CB 0.712 30.485 29.762 0.018 0.000 1.838 75 H HN 1.083 nan 8.280 nan 0.000 0.552 76 G N 0.856 109.645 108.800 -0.018 0.000 2.757 76 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.638 76 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.638 76 G C -1.420 173.416 174.900 -0.107 0.000 1.344 76 G CA -0.398 44.695 45.100 -0.012 0.000 0.855 76 G HN 0.970 nan 8.290 nan 0.000 0.537 77 H N 0.524 119.547 119.070 -0.077 0.000 2.432 77 H HA 0.513 5.068 4.556 -0.002 0.000 0.226 77 H C 1.279 176.558 175.328 -0.083 0.000 1.634 77 H CA 0.320 56.329 56.048 -0.065 0.000 1.253 77 H CB 0.339 30.072 29.762 -0.050 0.000 1.584 77 H HN 0.930 nan 8.280 nan 0.000 0.545 78 G N 0.032 108.821 108.800 -0.018 0.000 2.484 78 G HA2 0.114 4.073 3.960 -0.002 0.000 0.235 78 G HA3 0.114 4.073 3.960 -0.002 0.000 0.235 78 G C 1.311 176.201 174.900 -0.018 0.000 1.282 78 G CA 0.006 45.102 45.100 -0.007 0.000 0.857 78 G HN 0.656 nan 8.290 nan 0.000 0.571 79 G N 0.705 109.512 108.800 0.011 0.000 2.432 79 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.219 79 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.219 79 G C 0.694 175.448 174.900 -0.243 0.000 1.135 79 G CA 0.294 45.371 45.100 -0.039 0.000 0.767 79 G HN 0.561 nan 8.290 nan 0.000 0.550 80 I N -0.032 120.479 120.570 -0.098 0.000 2.382 80 I HA 0.406 4.575 4.170 -0.002 0.000 0.286 80 I C -0.270 175.801 176.117 -0.076 0.000 1.002 80 I CA -0.779 60.452 61.300 -0.116 0.000 1.135 80 I CB 2.057 40.037 38.000 -0.032 0.000 1.288 80 I HN -0.060 nan 8.210 nan 0.000 0.448 81 R N 7.153 127.598 120.500 -0.092 0.000 2.534 81 R HA 0.698 5.037 4.340 -0.002 0.000 0.301 81 R C -1.772 174.495 176.300 -0.055 0.000 0.961 81 R CA -0.521 55.539 56.100 -0.066 0.000 0.871 81 R CB 1.354 31.612 30.300 -0.069 0.000 1.170 81 R HN 0.606 nan 8.270 nan 0.000 0.446 82 L N 6.032 127.231 121.223 -0.041 0.000 2.298 82 L HA 0.591 4.930 4.340 -0.002 0.000 0.284 82 L C -0.268 176.589 176.870 -0.021 0.000 1.013 82 L CA -0.794 54.027 54.840 -0.032 0.000 0.824 82 L CB 1.352 43.397 42.059 -0.024 0.000 1.221 82 L HN 0.657 nan 8.230 nan 0.000 0.418 83 R N 3.770 124.261 120.500 -0.015 0.000 2.628 83 R HA 0.718 5.057 4.340 -0.002 0.000 0.288 83 R C -1.540 174.769 176.300 0.014 0.000 0.980 83 R CA -0.911 55.188 56.100 -0.003 0.000 0.891 83 R CB 1.821 32.117 30.300 -0.005 0.000 1.188 83 R HN 0.460 nan 8.270 nan 0.000 0.450 84 L N 2.527 123.761 121.223 0.019 0.000 2.264 84 L HA 0.758 5.097 4.340 -0.002 0.000 0.289 84 L C -0.120 176.775 176.870 0.041 0.000 1.044 84 L CA -0.429 54.431 54.840 0.033 0.000 0.807 84 L CB 1.473 43.547 42.059 0.025 0.000 1.192 84 L HN 0.964 nan 8.230 nan 0.000 0.425 85 A N 2.373 125.232 122.820 0.064 0.000 2.588 85 A HA 0.813 5.132 4.320 -0.002 0.000 0.290 85 A C -0.237 177.395 177.584 0.081 0.000 1.136 85 A CA -0.199 51.876 52.037 0.063 0.000 0.681 85 A CB 0.854 19.892 19.000 0.064 0.000 1.282 85 A HN 0.647 nan 8.150 nan 0.000 0.421 86 G N -1.271 107.562 108.800 0.056 0.000 2.636 86 G HA2 0.635 4.594 3.960 -0.002 0.000 0.246 86 G HA3 0.635 4.594 3.960 -0.002 0.000 0.246 86 G C 0.379 175.303 174.900 0.040 0.000 1.216 86 G CA 0.464 45.587 45.100 0.037 0.000 0.854 86 G HN 2.143 nan 8.290 nan 0.000 0.572 87 G N -0.366 108.411 108.800 -0.038 0.000 2.339 87 G HA2 0.429 4.388 3.960 -0.002 0.000 0.302 87 G HA3 0.429 4.388 3.960 -0.002 0.000 0.302 87 G C -2.955 171.716 174.900 -0.383 0.000 1.425 87 G CA -0.294 44.677 45.100 -0.214 0.000 0.899 87 G HN 0.562 nan 8.290 nan 0.000 0.619 88 P HA 0.278 nan 4.420 nan 0.000 0.220 88 P C -0.573 176.403 177.300 -0.540 0.000 1.793 88 P CA -0.081 62.721 63.100 -0.497 0.000 0.917 88 P CB -0.366 31.093 31.700 -0.402 0.000 1.755 89 Y N -0.333 119.958 120.300 -0.014 0.000 2.467 89 Y HA 0.340 4.889 4.550 -0.001 0.000 0.250 89 Y C 1.915 177.816 175.900 0.002 0.000 1.155 89 Y CA 0.248 58.342 58.100 -0.010 0.000 1.249 89 Y CB -0.359 38.115 38.460 0.024 0.000 1.146 89 Y HN 0.229 nan 8.280 nan 0.000 0.524 90 G N 0.828 109.674 108.800 0.077 0.000 2.601 90 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.261 90 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.261 90 G C 0.477 175.433 174.900 0.092 0.000 1.289 90 G CA 0.308 45.441 45.100 0.056 0.000 0.920 90 G HN 0.256 nan 8.290 nan 0.000 0.571 91 D N 0.651 121.097 120.400 0.076 0.000 2.277 91 D HA 0.048 4.687 4.640 -0.002 0.000 0.208 91 D C 1.990 178.362 176.300 0.119 0.000 0.962 91 D CA 1.541 55.591 54.000 0.083 0.000 0.865 91 D CB 0.231 41.073 40.800 0.070 0.000 0.939 91 D HN 0.695 nan 8.370 nan 0.000 0.510 92 E N -0.105 120.202 120.200 0.179 0.000 2.572 92 E HA 0.206 4.555 4.350 -0.002 0.000 0.220 92 E C 1.042 177.962 176.600 0.533 0.000 0.945 92 E CA -0.255 56.358 56.400 0.354 0.000 1.070 92 E CB 1.350 31.319 29.700 0.448 0.000 1.090 92 E HN 0.001 nan 8.360 nan 0.000 0.506 93 G N 0.864 109.869 108.800 0.342 0.000 2.588 93 G HA2 0.398 4.357 3.960 -0.002 0.000 0.281 93 G HA3 0.398 4.357 3.960 -0.002 0.000 0.281 93 G C -0.647 174.438 174.900 0.307 0.000 1.236 93 G CA -0.109 45.198 45.100 0.346 0.000 0.969 93 G HN 0.161 nan 8.290 nan 0.000 0.504 94 Y N -2.688 117.583 120.300 -0.049 0.000 2.741 94 Y HA 0.735 5.285 4.550 -0.001 0.000 0.339 94 Y C -0.850 174.610 175.900 -0.734 0.000 1.226 94 Y CA -1.585 56.258 58.100 -0.428 0.000 1.072 94 Y CB 1.215 39.588 38.460 -0.144 0.000 1.331 94 Y HN 0.689 nan 8.280 nan 0.000 0.453 95 R N 2.047 122.174 120.500 -0.622 0.000 2.621 95 R HA 0.770 5.109 4.340 -0.002 0.000 0.292 95 R C -2.261 174.046 176.300 0.012 0.000 0.969 95 R CA -1.001 54.862 56.100 -0.395 0.000 0.887 95 R CB 1.910 31.995 30.300 -0.358 0.000 1.180 95 R HN 0.975 nan 8.270 nan 0.000 0.450 96 L N 4.274 125.549 121.223 0.086 0.000 2.343 96 L HA 0.500 4.839 4.340 -0.002 0.000 0.278 96 L C -1.515 175.381 176.870 0.044 0.000 0.996 96 L CA -0.598 54.302 54.840 0.099 0.000 0.831 96 L CB 1.657 43.819 42.059 0.171 0.000 1.232 96 L HN 0.698 nan 8.230 nan 0.000 0.413 97 D N 3.272 123.681 120.400 0.015 0.000 2.278 97 D HA 0.368 5.007 4.640 -0.002 0.000 0.245 97 D C -1.011 175.285 176.300 -0.006 0.000 1.052 97 D CA -0.056 53.949 54.000 0.009 0.000 0.834 97 D CB 2.332 43.134 40.800 0.003 0.000 1.194 97 D HN 0.361 nan 8.370 nan 0.000 0.481 98 S N 0.795 116.504 115.700 0.014 0.000 2.538 98 S HA 0.824 5.293 4.470 -0.002 0.000 0.288 98 S C -0.405 174.228 174.600 0.054 0.000 1.108 98 S CA -0.397 57.819 58.200 0.028 0.000 0.971 98 S CB 1.545 64.784 63.200 0.065 0.000 1.041 98 S HN 0.647 nan 8.310 nan 0.000 0.483 99 G N 3.489 112.338 108.800 0.081 0.000 2.441 99 G HA2 0.450 4.409 3.960 -0.002 0.000 0.294 99 G HA3 0.450 4.409 3.960 -0.002 0.000 0.294 99 G C -2.914 172.093 174.900 0.179 0.000 1.393 99 G CA -0.745 44.417 45.100 0.104 0.000 0.796 99 G HN 0.391 nan 8.290 nan 0.000 0.494 100 P HA -0.027 nan 4.420 nan 0.000 0.218 100 P C 1.882 179.299 177.300 0.196 0.000 1.146 100 P CA 2.117 65.323 63.100 0.177 0.000 0.813 100 P CB 0.229 31.984 31.700 0.091 0.000 0.778 101 A N -1.378 121.505 122.820 0.105 0.000 2.168 101 A HA 0.411 4.730 4.320 -0.002 0.000 0.215 101 A C 1.183 178.756 177.584 -0.019 0.000 1.152 101 A CA 1.230 53.298 52.037 0.052 0.000 0.716 101 A CB -0.886 18.126 19.000 0.020 0.000 0.794 101 A HN 0.348 nan 8.150 nan 0.000 0.465 102 G N -2.813 105.912 108.800 -0.125 0.000 2.343 102 G HA2 0.254 4.213 3.960 -0.002 0.000 0.465 102 G HA3 0.254 4.213 3.960 -0.002 0.000 0.465 102 G C -1.110 173.429 174.900 -0.601 0.000 1.282 102 G CA -0.381 44.306 45.100 -0.689 0.000 0.996 102 G HN 0.682 nan 8.290 nan 0.000 0.521 103 V N 0.501 119.994 119.914 -0.701 0.000 2.459 103 V HA 0.785 4.904 4.120 -0.002 0.000 0.295 103 V C 0.145 176.117 176.094 -0.202 0.000 1.029 103 V CA -0.270 61.835 62.300 -0.325 0.000 0.874 103 V CB 1.737 33.420 31.823 -0.234 0.000 0.985 103 V HN 0.986 nan 8.190 nan 0.000 0.438 104 T N 6.162 120.648 114.554 -0.114 0.000 2.841 104 T HA 0.628 4.977 4.350 -0.002 0.000 0.285 104 T C -0.481 174.191 174.700 -0.045 0.000 0.991 104 T CA -0.189 61.865 62.100 -0.075 0.000 0.966 104 T CB 1.144 69.980 68.868 -0.053 0.000 0.962 104 T HN 0.379 nan 8.240 nan 0.000 0.438 105 I N 3.175 123.717 120.570 -0.046 0.000 2.355 105 I HA 0.353 4.522 4.170 -0.002 0.000 0.288 105 I C 0.073 176.176 176.117 -0.024 0.000 0.999 105 I CA -0.520 60.760 61.300 -0.033 0.000 1.163 105 I CB 1.601 39.552 38.000 -0.080 0.000 1.316 105 I HN 0.509 nan 8.210 nan 0.000 0.454 106 T N 5.375 119.915 114.554 -0.022 0.000 2.823 106 T HA 0.842 5.191 4.350 -0.002 0.000 0.279 106 T C -0.306 174.371 174.700 -0.038 0.000 0.998 106 T CA -0.571 61.521 62.100 -0.013 0.000 0.994 106 T CB 1.986 70.864 68.868 0.017 0.000 0.960 106 T HN 0.726 nan 8.240 nan 0.000 0.448 107 A N 2.101 124.950 122.820 0.048 0.000 2.599 107 A HA 0.624 4.943 4.320 -0.002 0.000 0.290 107 A C 0.504 178.171 177.584 0.139 0.000 1.101 107 A CA -0.821 51.281 52.037 0.109 0.000 0.674 107 A CB 1.146 20.199 19.000 0.088 0.000 1.277 107 A HN 0.733 nan 8.150 nan 0.000 0.419 108 R N -0.172 120.426 120.500 0.164 0.000 2.127 108 R HA 0.143 4.482 4.340 -0.002 0.000 0.217 108 R C 0.044 176.383 176.300 0.065 0.000 1.074 108 R CA 0.938 57.104 56.100 0.110 0.000 0.991 108 R CB 0.064 30.428 30.300 0.106 0.000 0.895 108 R HN 0.584 nan 8.270 nan 0.000 0.450 109 K N -1.350 119.082 120.400 0.053 0.000 2.444 109 K HA 0.425 4.744 4.320 -0.002 0.000 0.252 109 K C 0.209 176.789 176.600 -0.033 0.000 0.993 109 K CA -0.288 56.007 56.287 0.014 0.000 0.847 109 K CB 1.764 34.272 32.500 0.014 0.000 1.340 109 K HN -0.145 nan 8.250 nan 0.000 0.446 110 A N 0.970 123.761 122.820 -0.048 0.000 1.948 110 A HA -0.214 4.105 4.320 -0.002 0.000 0.220 110 A C 2.058 179.429 177.584 -0.355 0.000 1.177 110 A CA 2.484 54.463 52.037 -0.097 0.000 0.636 110 A CB -0.836 18.172 19.000 0.012 0.000 0.815 110 A HN 0.780 nan 8.150 nan 0.000 0.449 111 A N -0.642 121.876 122.820 -0.504 0.000 1.972 111 A HA 0.105 4.424 4.320 -0.002 0.000 0.219 111 A C 2.367 179.569 177.584 -0.636 0.000 1.169 111 A CA 1.936 53.428 52.037 -0.908 0.000 0.635 111 A CB -1.252 17.463 19.000 -0.474 0.000 0.810 111 A HN 0.737 nan 8.150 nan 0.000 0.446 112 G N -0.303 108.368 108.800 -0.215 0.000 2.403 112 G HA2 -0.092 3.867 3.960 -0.002 0.000 0.216 112 G HA3 -0.092 3.867 3.960 -0.002 0.000 0.216 112 G C 1.530 176.409 174.900 -0.034 0.000 1.154 112 G CA 0.899 46.023 45.100 0.040 0.000 0.784 112 G HN 0.431 nan 8.290 nan 0.000 0.538 113 L N -0.812 120.352 121.223 -0.098 0.000 2.046 113 L HA 0.018 4.357 4.340 -0.002 0.000 0.208 113 L C 2.553 179.322 176.870 -0.168 0.000 1.077 113 L CA 0.887 55.660 54.840 -0.112 0.000 0.747 113 L CB -0.468 41.555 42.059 -0.061 0.000 0.896 113 L HN 0.202 nan 8.230 nan 0.000 0.432 114 F N 0.639 120.364 119.950 -0.375 0.000 2.095 114 F HA -0.253 4.273 4.527 -0.002 0.000 0.298 114 F C 2.534 178.156 175.800 -0.298 0.000 1.104 114 F CA 1.825 59.598 58.000 -0.378 0.000 1.232 114 F CB -0.345 38.298 39.000 -0.594 0.000 0.987 114 F HN 0.102 nan 8.300 nan 0.000 0.475 115 H N -1.434 117.536 119.070 -0.167 0.000 2.387 115 H HA -0.066 4.489 4.556 -0.002 0.000 0.299 115 H C 2.475 177.364 175.328 -0.731 0.000 1.090 115 H CA 0.551 56.407 56.048 -0.320 0.000 1.332 115 H CB -0.638 29.099 29.762 -0.042 0.000 1.386 115 H HN 0.432 nan 8.280 nan 0.000 0.516 116 G N 0.266 108.530 108.800 -0.893 0.000 2.422 116 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.218 116 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.218 116 G C 1.788 176.333 174.900 -0.593 0.000 1.146 116 G CA 0.911 45.260 45.100 -1.252 0.000 0.769 116 G HN 0.230 nan 8.290 nan 0.000 0.547 117 V N 0.516 120.172 119.914 -0.431 0.000 2.407 117 V HA -0.170 3.949 4.120 -0.002 0.000 0.248 117 V C 2.987 178.891 176.094 -0.316 0.000 1.055 117 V CA 1.771 63.885 62.300 -0.309 0.000 1.049 117 V CB -0.256 31.415 31.823 -0.254 0.000 0.662 117 V HN 0.303 nan 8.190 nan 0.000 0.455 118 Q N -0.444 119.119 119.800 -0.396 0.000 2.170 118 Q HA -0.152 4.187 4.340 -0.002 0.000 0.203 118 Q C 2.315 178.151 176.000 -0.273 0.000 0.976 118 Q CA 1.980 57.582 55.803 -0.335 0.000 0.858 118 Q CB -0.858 27.673 28.738 -0.345 0.000 0.907 118 Q HN 0.610 nan 8.270 nan 0.000 0.433 119 T N 1.690 116.070 114.554 -0.289 0.000 2.812 119 T HA -0.077 4.272 4.350 -0.002 0.000 0.264 119 T C 1.848 176.466 174.700 -0.137 0.000 1.042 119 T CA 0.717 62.704 62.100 -0.188 0.000 1.140 119 T CB -0.242 68.549 68.868 -0.127 0.000 0.870 119 T HN 0.128 nan 8.240 nan 0.000 0.445 120 L N 2.681 123.813 121.223 -0.152 0.000 2.042 120 L HA -0.109 4.230 4.340 -0.002 0.000 0.210 120 L C 2.455 179.289 176.870 -0.058 0.000 1.076 120 L CA 1.743 56.532 54.840 -0.085 0.000 0.749 120 L CB -0.526 41.476 42.059 -0.095 0.000 0.893 120 L HN 0.247 nan 8.230 nan 0.000 0.432 121 R N -1.124 119.318 120.500 -0.097 0.000 2.237 121 R HA -0.128 4.211 4.340 -0.002 0.000 0.219 121 R C 1.797 178.080 176.300 -0.028 0.000 1.080 121 R CA 1.380 57.445 56.100 -0.059 0.000 0.995 121 R CB -0.605 29.635 30.300 -0.101 0.000 0.875 121 R HN 0.546 nan 8.270 nan 0.000 0.462 122 Q N 0.597 120.336 119.800 -0.103 0.000 2.376 122 Q HA 0.166 4.505 4.340 -0.002 0.000 0.206 122 Q C 2.058 178.016 176.000 -0.072 0.000 0.921 122 Q CA 0.385 56.069 55.803 -0.198 0.000 0.911 122 Q CB 0.281 28.871 28.738 -0.246 0.000 1.032 122 Q HN 0.360 nan 8.270 nan 0.000 0.510 123 L N 0.431 121.648 121.223 -0.009 0.000 2.156 123 L HA -0.012 4.327 4.340 -0.002 0.000 0.208 123 L C 0.981 177.914 176.870 0.105 0.000 1.095 123 L CA 0.382 55.245 54.840 0.038 0.000 0.770 123 L CB -0.091 41.989 42.059 0.035 0.000 0.914 123 L HN 0.159 nan 8.230 nan 0.000 0.439 124 L N 0.572 121.880 121.223 0.141 0.000 2.472 124 L HA 0.169 4.508 4.340 -0.002 0.000 0.260 124 L C -1.832 175.193 176.870 0.258 0.000 1.209 124 L CA -1.741 53.223 54.840 0.207 0.000 0.817 124 L CB 0.045 42.237 42.059 0.220 0.000 1.106 124 L HN -0.145 nan 8.230 nan 0.000 0.479 125 P HA 0.123 nan 4.420 nan 0.000 0.274 125 P C -2.397 174.787 177.300 -0.194 0.000 1.237 125 P CA -1.522 61.574 63.100 -0.008 0.000 0.793 125 P CB 0.223 31.854 31.700 -0.116 0.000 0.977 126 P HA -0.180 nan 4.420 nan 0.000 0.217 126 P C 1.478 178.581 177.300 -0.328 0.000 1.148 126 P CA 2.069 64.564 63.100 -1.008 0.000 0.828 126 P CB -0.546 30.603 31.700 -0.918 0.000 0.783 127 A N -0.501 122.218 122.820 -0.169 0.000 2.076 127 A HA -0.169 4.150 4.320 -0.002 0.000 0.220 127 A C 2.283 179.992 177.584 0.208 0.000 1.160 127 A CA 1.425 53.461 52.037 -0.001 0.000 0.653 127 A CB -1.765 17.186 19.000 -0.082 0.000 0.801 127 A HN 0.188 nan 8.150 nan 0.000 0.455 128 V N 0.085 120.165 119.914 0.277 0.000 2.867 128 V HA -0.155 3.964 4.120 -0.002 0.000 0.260 128 V C 1.912 178.022 176.094 0.027 0.000 1.099 128 V CA 2.162 64.559 62.300 0.162 0.000 1.122 128 V CB -0.579 31.324 31.823 0.134 0.000 0.708 128 V HN 0.573 nan 8.190 nan 0.000 0.490 129 E N -0.167 120.057 120.200 0.040 0.000 2.371 129 E HA 0.032 4.381 4.350 -0.002 0.000 0.194 129 E C 0.828 177.434 176.600 0.009 0.000 1.012 129 E CA 0.081 56.498 56.400 0.027 0.000 0.860 129 E CB -0.015 29.716 29.700 0.053 0.000 0.811 129 E HN 0.537 nan 8.360 nan 0.000 0.502 130 K N 1.620 122.028 120.400 0.013 0.000 2.276 130 K HA -0.015 4.304 4.320 -0.002 0.000 0.259 130 K C 0.733 177.326 176.600 -0.012 0.000 1.001 130 K CA 0.185 56.476 56.287 0.007 0.000 0.927 130 K CB 0.384 32.896 32.500 0.021 0.000 0.969 130 K HN 0.035 nan 8.250 nan 0.000 0.490 131 D N -2.076 118.317 120.400 -0.011 0.000 2.360 131 D HA -0.049 4.590 4.640 -0.002 0.000 0.210 131 D C 0.144 176.431 176.300 -0.022 0.000 1.047 131 D CA -0.200 53.787 54.000 -0.022 0.000 0.854 131 D CB 0.218 41.010 40.800 -0.014 0.000 0.936 131 D HN 0.299 nan 8.370 nan 0.000 0.514 132 S N -0.568 115.125 115.700 -0.012 0.000 2.568 132 S HA 0.733 5.202 4.470 -0.002 0.000 0.302 132 S C 0.138 174.738 174.600 -0.000 0.000 1.082 132 S CA -0.871 57.324 58.200 -0.009 0.000 1.009 132 S CB 1.729 64.928 63.200 -0.002 0.000 1.069 132 S HN 0.304 nan 8.310 nan 0.000 0.500 133 A N 2.378 125.197 122.820 -0.001 0.000 2.567 133 A HA 0.399 4.718 4.320 -0.002 0.000 0.240 133 A C 0.216 177.833 177.584 0.056 0.000 1.053 133 A CA 0.141 52.187 52.037 0.016 0.000 0.755 133 A CB -0.230 18.779 19.000 0.015 0.000 0.978 133 A HN 0.725 nan 8.150 nan 0.000 0.507 134 Q N 1.752 121.636 119.800 0.139 0.000 2.399 134 Q HA 0.389 4.728 4.340 -0.002 0.000 0.276 134 Q C -2.071 173.967 176.000 0.064 0.000 1.098 134 Q CA -1.888 53.979 55.803 0.107 0.000 0.827 134 Q CB 0.911 29.738 28.738 0.148 0.000 1.386 134 Q HN 0.460 nan 8.270 nan 0.000 0.443 135 P HA -0.014 nan 4.420 nan 0.000 0.223 135 P C 0.404 177.454 177.300 -0.417 0.000 1.151 135 P CA 1.391 64.398 63.100 -0.155 0.000 0.787 135 P CB 0.339 31.953 31.700 -0.143 0.000 0.788 136 G N -0.706 107.599 108.800 -0.825 0.000 2.496 136 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.243 136 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.243 136 G C -2.483 171.947 174.900 -0.783 0.000 1.176 136 G CA -0.438 43.728 45.100 -1.556 0.000 0.940 136 G HN 0.096 nan 8.290 nan 0.000 0.573 137 P HA 0.374 nan 4.420 nan 0.000 0.272 137 P C -0.574 176.357 177.300 -0.615 0.000 1.223 137 P CA -0.037 62.734 63.100 -0.548 0.000 0.784 137 P CB 0.306 31.849 31.700 -0.261 0.000 0.923 138 W N 2.491 123.766 121.300 -0.042 0.000 1.611 138 W HA 0.331 4.990 4.660 -0.002 0.000 0.395 138 W C -0.434 176.058 176.519 -0.046 0.000 0.698 138 W CA -0.564 56.758 57.345 -0.038 0.000 1.845 138 W CB -0.370 29.084 29.460 -0.010 0.000 1.818 138 W HN 0.085 nan 8.180 nan 0.000 0.270 139 L N 1.800 123.073 121.223 0.084 0.000 2.350 139 L HA 0.544 4.883 4.340 -0.002 0.000 0.275 139 L C 0.154 177.085 176.870 0.101 0.000 1.099 139 L CA -1.002 53.868 54.840 0.051 0.000 0.808 139 L CB 0.914 42.970 42.059 -0.005 0.000 1.149 139 L HN -0.175 nan 8.230 nan 0.000 0.442 140 V N 2.463 122.448 119.914 0.117 0.000 2.409 140 V HA 0.413 4.532 4.120 -0.002 0.000 0.290 140 V C 0.405 176.563 176.094 0.107 0.000 1.017 140 V CA -0.918 61.463 62.300 0.134 0.000 0.841 140 V CB 1.501 33.445 31.823 0.201 0.000 1.003 140 V HN 0.909 nan 8.190 nan 0.000 0.426 141 A N 3.713 126.575 122.820 0.071 0.000 2.587 141 A HA 0.457 4.776 4.320 -0.002 0.000 0.233 141 A C 0.995 178.616 177.584 0.062 0.000 1.049 141 A CA 0.886 52.955 52.037 0.053 0.000 0.754 141 A CB 0.064 19.085 19.000 0.035 0.000 0.977 141 A HN 1.248 nan 8.150 nan 0.000 0.509 142 G N 0.194 109.026 108.800 0.054 0.000 2.476 142 G HA2 0.666 4.625 3.960 -0.002 0.000 0.269 142 G HA3 0.666 4.625 3.960 -0.002 0.000 0.269 142 G C 0.447 175.371 174.900 0.040 0.000 1.195 142 G CA 0.411 45.544 45.100 0.054 0.000 0.843 142 G HN 2.185 nan 8.290 nan 0.000 0.545 143 G N -0.770 108.053 108.800 0.038 0.000 2.293 143 G HA2 0.413 4.372 3.960 -0.002 0.000 0.282 143 G HA3 0.413 4.372 3.960 -0.002 0.000 0.282 143 G C -0.709 174.210 174.900 0.032 0.000 1.299 143 G CA -0.129 44.990 45.100 0.031 0.000 1.018 143 G HN 1.064 nan 8.290 nan 0.000 0.478 144 T N 0.333 114.905 114.554 0.030 0.000 2.886 144 T HA 0.688 5.037 4.350 -0.002 0.000 0.292 144 T C -0.429 174.290 174.700 0.031 0.000 1.012 144 T CA -0.281 61.838 62.100 0.031 0.000 0.982 144 T CB 1.474 70.360 68.868 0.031 0.000 1.018 144 T HN 0.604 nan 8.240 nan 0.000 0.451 145 I N 2.451 123.040 120.570 0.031 0.000 2.465 145 I HA 0.406 4.575 4.170 -0.002 0.000 0.291 145 I C -0.272 175.814 176.117 -0.052 0.000 1.014 145 I CA -0.712 60.600 61.300 0.019 0.000 1.093 145 I CB 2.049 40.092 38.000 0.072 0.000 1.267 145 I HN 0.529 nan 8.210 nan 0.000 0.431 146 E N 4.733 124.894 120.200 -0.066 0.000 2.185 146 E HA 0.391 4.740 4.350 -0.002 0.000 0.261 146 E C -1.557 174.960 176.600 -0.138 0.000 0.879 146 E CA -0.706 55.640 56.400 -0.090 0.000 0.756 146 E CB 2.542 32.292 29.700 0.084 0.000 1.152 146 E HN 0.345 nan 8.360 nan 0.000 0.416 147 D N 1.912 122.096 120.400 -0.360 0.000 2.780 147 D HA 0.399 5.038 4.640 -0.002 0.000 0.242 147 D C -1.295 174.974 176.300 -0.053 0.000 1.135 147 D CA -0.268 53.614 54.000 -0.196 0.000 0.859 147 D CB 1.861 42.443 40.800 -0.364 0.000 1.530 147 D HN 0.429 nan 8.370 nan 0.000 0.493 148 T N 0.097 114.619 114.554 -0.053 0.000 2.894 148 T HA 0.716 5.065 4.350 -0.002 0.000 0.309 148 T C -2.987 171.178 174.700 -0.892 0.000 1.208 148 T CA -1.656 60.273 62.100 -0.284 0.000 1.016 148 T CB 2.279 71.050 68.868 -0.161 0.000 1.192 148 T HN 0.115 nan 8.240 nan 0.000 0.491 149 P HA 0.363 nan 4.420 nan 0.000 0.282 149 P C 0.290 177.183 177.300 -0.677 0.000 1.249 149 P CA -0.697 61.546 63.100 -1.429 0.000 0.806 149 P CB 2.099 33.080 31.700 -1.199 0.000 0.984 150 R N 1.877 122.041 120.500 -0.560 0.000 2.062 150 R HA -0.015 4.324 4.340 -0.002 0.000 0.226 150 R C -0.018 175.952 176.300 -0.550 0.000 1.125 150 R CA 1.219 57.014 56.100 -0.509 0.000 0.966 150 R CB -0.071 29.923 30.300 -0.510 0.000 0.861 150 R HN 0.457 nan 8.270 nan 0.000 0.433 151 Y N -1.742 118.486 120.300 -0.121 0.000 2.468 151 Y HA 0.458 5.007 4.550 -0.001 0.000 0.342 151 Y C 0.600 176.503 175.900 0.004 0.000 1.021 151 Y CA -0.618 57.467 58.100 -0.025 0.000 1.079 151 Y CB 2.062 40.540 38.460 0.030 0.000 1.226 151 Y HN 0.014 nan 8.280 nan 0.000 0.460 152 A N 2.003 124.970 122.820 0.245 0.000 2.132 152 A HA -0.013 4.306 4.320 -0.002 0.000 0.213 152 A C 0.087 177.809 177.584 0.231 0.000 1.154 152 A CA 0.135 52.286 52.037 0.189 0.000 0.753 152 A CB 0.074 19.179 19.000 0.175 0.000 0.826 152 A HN 0.706 nan 8.150 nan 0.000 0.469 153 W N 1.841 123.206 121.300 0.109 0.000 2.282 153 W HA 0.526 5.185 4.660 -0.002 0.000 0.322 153 W C -1.047 175.529 176.519 0.095 0.000 1.011 153 W CA -0.604 56.778 57.345 0.062 0.000 1.392 153 W CB 0.293 29.743 29.460 -0.016 0.000 1.215 153 W HN 0.082 nan 8.180 nan 0.000 0.394 154 R N 4.241 124.801 120.500 0.100 0.000 2.415 154 R HA 0.266 4.605 4.340 -0.002 0.000 0.292 154 R C -0.209 176.253 176.300 0.270 0.000 1.295 154 R CA -0.209 56.014 56.100 0.206 0.000 1.137 154 R CB 1.420 31.803 30.300 0.139 0.000 1.135 154 R HN 0.316 nan 8.270 nan 0.000 0.560 155 S N 0.498 116.411 115.700 0.355 0.000 2.638 155 S HA 0.899 5.368 4.470 -0.002 0.000 0.302 155 S C -0.551 174.181 174.600 0.220 0.000 1.096 155 S CA -0.942 57.416 58.200 0.263 0.000 0.953 155 S CB 2.424 65.680 63.200 0.093 0.000 1.107 155 S HN 0.495 nan 8.310 nan 0.000 0.503 156 A N 1.594 124.381 122.820 -0.054 0.000 2.393 156 A HA 0.755 5.074 4.320 -0.002 0.000 0.306 156 A C -0.785 176.769 177.584 -0.050 0.000 1.050 156 A CA -0.736 51.181 52.037 -0.199 0.000 0.724 156 A CB 1.486 20.154 19.000 -0.553 0.000 1.248 156 A HN 0.977 nan 8.150 nan 0.000 0.424 157 M N 2.739 122.273 119.600 -0.110 0.000 2.436 157 M HA 0.712 5.191 4.480 -0.002 0.000 0.331 157 M C -2.069 174.010 176.300 -0.368 0.000 1.135 157 M CA -1.017 54.125 55.300 -0.263 0.000 0.987 157 M CB 1.566 33.846 32.600 -0.534 0.000 1.687 157 M HN 0.697 nan 8.290 nan 0.000 0.445 158 L N 4.324 125.333 121.223 -0.356 0.000 2.356 158 L HA 0.480 4.819 4.340 -0.002 0.000 0.277 158 L C -1.214 175.457 176.870 -0.331 0.000 0.996 158 L CA -0.126 54.458 54.840 -0.427 0.000 0.822 158 L CB 1.623 43.442 42.059 -0.401 0.000 1.256 158 L HN 0.651 nan 8.230 nan 0.000 0.413 159 D N 3.587 123.784 120.400 -0.338 0.000 2.365 159 D HA 0.204 4.843 4.640 -0.002 0.000 0.237 159 D C 0.582 176.947 176.300 0.109 0.000 1.190 159 D CA -0.117 53.818 54.000 -0.109 0.000 0.867 159 D CB 1.208 41.952 40.800 -0.093 0.000 1.050 159 D HN 0.396 nan 8.370 nan 0.000 0.491 160 V N 1.327 121.358 119.914 0.195 0.000 3.376 160 V HA 0.217 4.336 4.120 -0.002 0.000 0.313 160 V C 1.263 177.532 176.094 0.291 0.000 1.393 160 V CA 0.022 62.502 62.300 0.301 0.000 1.125 160 V CB 0.143 32.147 31.823 0.302 0.000 1.037 160 V HN 0.305 nan 8.190 nan 0.000 0.440 161 S N 0.815 116.668 115.700 0.256 0.000 2.427 161 S HA 0.108 4.577 4.470 -0.002 0.000 0.224 161 S C 2.016 176.712 174.600 0.160 0.000 1.047 161 S CA 0.622 58.945 58.200 0.205 0.000 0.953 161 S CB -0.064 63.278 63.200 0.236 0.000 0.824 161 S HN 0.483 nan 8.310 nan 0.000 0.502 162 R N 0.919 121.524 120.500 0.175 0.000 2.066 162 R HA 0.163 4.502 4.340 -0.002 0.000 0.232 162 R C 0.072 176.279 176.300 -0.156 0.000 1.131 162 R CA 1.217 57.349 56.100 0.054 0.000 0.955 162 R CB -0.335 30.051 30.300 0.143 0.000 0.851 162 R HN 0.457 nan 8.270 nan 0.000 0.432 163 H N -2.306 116.844 119.070 0.132 0.000 2.759 163 H HA 0.267 4.822 4.556 -0.002 0.000 0.354 163 H C -1.400 173.902 175.328 -0.043 0.000 1.074 163 H CA -0.909 55.139 56.048 -0.001 0.000 1.226 163 H CB 1.398 31.119 29.762 -0.069 0.000 1.648 163 H HN -0.061 nan 8.280 nan 0.000 0.529 164 F N 3.326 123.178 119.950 -0.164 0.000 2.429 164 F HA 0.392 4.918 4.527 -0.002 0.000 0.348 164 F C -1.230 174.311 175.800 -0.431 0.000 1.109 164 F CA -0.494 57.403 58.000 -0.171 0.000 1.232 164 F CB 0.210 39.120 39.000 -0.149 0.000 1.157 164 F HN 0.376 nan 8.300 nan 0.000 0.564 165 F N 3.709 123.148 119.950 -0.852 0.000 2.518 165 F HA 0.519 5.045 4.527 -0.002 0.000 0.323 165 F C 0.692 175.903 175.800 -0.981 0.000 1.129 165 F CA -0.794 56.823 58.000 -0.639 0.000 0.920 165 F CB 1.414 40.244 39.000 -0.282 0.000 1.160 165 F HN 0.677 nan 8.300 nan 0.000 0.440 166 G N 1.470 109.969 108.800 -0.501 0.000 2.684 166 G HA2 0.294 4.253 3.960 -0.002 0.000 0.255 166 G HA3 0.294 4.253 3.960 -0.002 0.000 0.255 166 G C 0.972 175.892 174.900 0.035 0.000 1.219 166 G CA -0.601 44.390 45.100 -0.182 0.000 0.901 166 G HN 0.524 nan 8.290 nan 0.000 0.548 167 V N 0.452 120.438 119.914 0.119 0.000 2.282 167 V HA -0.203 3.916 4.120 -0.002 0.000 0.249 167 V C 2.583 178.631 176.094 -0.077 0.000 1.057 167 V CA 2.460 64.754 62.300 -0.011 0.000 1.032 167 V CB -0.477 31.337 31.823 -0.015 0.000 0.645 167 V HN 0.646 nan 8.190 nan 0.000 0.447 168 D N -0.445 119.923 120.400 -0.053 0.000 2.144 168 D HA -0.148 4.491 4.640 -0.002 0.000 0.199 168 D C 2.230 178.502 176.300 -0.047 0.000 0.984 168 D CA 1.204 55.156 54.000 -0.081 0.000 0.834 168 D CB -0.168 40.605 40.800 -0.044 0.000 0.955 168 D HN 0.597 nan 8.370 nan 0.000 0.465 169 E N 0.047 120.252 120.200 0.008 0.000 2.152 169 E HA -0.065 4.284 4.350 -0.002 0.000 0.192 169 E C 2.198 178.818 176.600 0.034 0.000 0.983 169 E CA 0.279 56.715 56.400 0.059 0.000 0.818 169 E CB 0.289 30.094 29.700 0.175 0.000 0.758 169 E HN 0.078 nan 8.360 nan 0.000 0.467 170 V N 1.554 121.471 119.914 0.006 0.000 2.453 170 V HA -0.217 3.902 4.120 -0.002 0.000 0.247 170 V C 2.038 178.142 176.094 0.016 0.000 1.048 170 V CA 1.551 63.855 62.300 0.006 0.000 1.049 170 V CB -0.294 31.507 31.823 -0.037 0.000 0.672 170 V HN 0.166 nan 8.190 nan 0.000 0.457 171 K N 0.022 120.364 120.400 -0.096 0.000 2.097 171 K HA -0.213 4.105 4.320 -0.002 0.000 0.206 171 K C 2.358 178.971 176.600 0.022 0.000 1.049 171 K CA 1.617 57.785 56.287 -0.199 0.000 0.933 171 K CB -0.244 31.841 32.500 -0.692 0.000 0.717 171 K HN 0.337 nan 8.250 nan 0.000 0.442 172 R N 0.101 120.613 120.500 0.021 0.000 2.073 172 R HA -0.200 4.139 4.340 -0.002 0.000 0.234 172 R C 2.188 178.565 176.300 0.129 0.000 1.134 172 R CA 1.472 57.621 56.100 0.081 0.000 0.952 172 R CB -0.379 29.963 30.300 0.070 0.000 0.850 172 R HN 0.188 nan 8.270 nan 0.000 0.433 173 Y N 0.967 121.268 120.300 0.002 0.000 2.242 173 Y HA -0.101 4.448 4.550 -0.002 0.000 0.291 173 Y C 1.924 177.849 175.900 0.041 0.000 1.137 173 Y CA 1.414 59.511 58.100 -0.004 0.000 1.181 173 Y CB -0.082 38.318 38.460 -0.101 0.000 0.989 173 Y HN 0.055 nan 8.280 nan 0.000 0.527 174 I N -0.166 120.465 120.570 0.103 0.000 2.208 174 I HA -0.342 3.827 4.170 -0.002 0.000 0.245 174 I C 1.823 177.992 176.117 0.087 0.000 1.097 174 I CA 1.710 63.065 61.300 0.091 0.000 1.363 174 I CB -0.327 37.806 38.000 0.222 0.000 1.051 174 I HN 0.182 nan 8.210 nan 0.000 0.413 175 D N 0.317 120.810 120.400 0.156 0.000 2.219 175 D HA -0.116 4.523 4.640 -0.002 0.000 0.205 175 D C 2.292 178.641 176.300 0.081 0.000 0.970 175 D CA 0.720 54.814 54.000 0.158 0.000 0.851 175 D CB -0.174 40.745 40.800 0.197 0.000 0.943 175 D HN 0.223 nan 8.370 nan 0.000 0.488 176 R N 0.760 121.274 120.500 0.022 0.000 2.073 176 R HA -0.080 4.259 4.340 -0.002 0.000 0.234 176 R C 2.544 178.885 176.300 0.069 0.000 1.134 176 R CA 0.884 57.032 56.100 0.079 0.000 0.952 176 R CB -1.261 29.049 30.300 0.016 0.000 0.850 176 R HN 0.310 nan 8.270 nan 0.000 0.433 177 V N -1.324 118.517 119.914 -0.121 0.000 2.667 177 V HA 0.074 4.193 4.120 -0.002 0.000 0.252 177 V C 2.274 178.480 176.094 0.187 0.000 1.065 177 V CA 1.531 63.832 62.300 0.003 0.000 1.083 177 V CB -0.924 30.719 31.823 -0.300 0.000 0.692 177 V HN 0.158 nan 8.190 nan 0.000 0.468 178 A N 0.800 123.687 122.820 0.110 0.000 2.024 178 A HA -0.170 4.149 4.320 -0.002 0.000 0.220 178 A C 2.347 179.940 177.584 0.016 0.000 1.164 178 A CA 1.859 53.998 52.037 0.171 0.000 0.643 178 A CB -0.647 18.499 19.000 0.244 0.000 0.806 178 A HN 0.614 nan 8.150 nan 0.000 0.451 179 R N -1.906 118.478 120.500 -0.194 0.000 2.159 179 R HA -0.145 4.194 4.340 -0.002 0.000 0.237 179 R C 0.398 176.234 176.300 -0.773 0.000 1.131 179 R CA 1.488 57.247 56.100 -0.569 0.000 0.982 179 R CB -0.272 29.484 30.300 -0.906 0.000 0.868 179 R HN 0.706 nan 8.270 nan 0.000 0.453 180 Y N -0.070 120.284 120.300 0.089 0.000 2.681 180 Y HA 0.274 4.823 4.550 -0.002 0.000 0.267 180 Y C 0.012 175.801 175.900 -0.185 0.000 1.166 180 Y CA -0.743 57.337 58.100 -0.033 0.000 1.209 180 Y CB 0.098 38.584 38.460 0.044 0.000 1.161 180 Y HN -0.118 nan 8.280 nan 0.000 0.534 181 K N -1.674 118.681 120.400 -0.075 0.000 3.230 181 K HA -0.261 4.058 4.320 -0.002 0.000 0.285 181 K C -0.824 175.787 176.600 0.019 0.000 1.196 181 K CA 0.392 56.585 56.287 -0.156 0.000 0.838 181 K CB -2.210 29.873 32.500 -0.695 0.000 1.262 181 K HN 0.328 nan 8.250 nan 0.000 0.492 182 Y N 1.694 122.062 120.300 0.113 0.000 2.480 182 Y HA -0.026 4.523 4.550 -0.001 0.000 0.338 182 Y C 1.729 177.701 175.900 0.120 0.000 1.220 182 Y CA 0.797 58.967 58.100 0.116 0.000 1.430 182 Y CB 0.354 38.867 38.460 0.090 0.000 1.311 182 Y HN 0.259 nan 8.280 nan 0.000 0.575 183 N N -0.039 118.799 118.700 0.230 0.000 2.159 183 N HA 0.131 4.870 4.740 -0.002 0.000 0.217 183 N C -0.987 174.520 175.510 -0.006 0.000 1.223 183 N CA -0.188 52.950 53.050 0.147 0.000 0.896 183 N CB 0.530 39.121 38.487 0.173 0.000 1.064 183 N HN 0.446 nan 8.380 nan 0.000 0.518 184 K N 0.331 120.695 120.400 -0.061 0.000 2.464 184 K HA 0.427 4.746 4.320 -0.002 0.000 0.253 184 K C -1.860 174.693 176.600 -0.078 0.000 0.933 184 K CA -0.811 55.359 56.287 -0.195 0.000 0.801 184 K CB 2.666 34.798 32.500 -0.613 0.000 1.271 184 K HN -0.018 nan 8.250 nan 0.000 0.430 185 L N 2.865 124.063 121.223 -0.042 0.000 2.345 185 L HA 0.300 4.639 4.340 -0.002 0.000 0.274 185 L C -0.929 176.001 176.870 0.099 0.000 0.999 185 L CA -0.245 54.607 54.840 0.019 0.000 0.849 185 L CB 0.840 42.907 42.059 0.013 0.000 1.220 185 L HN 0.673 nan 8.230 nan 0.000 0.422 186 H N 5.958 125.029 119.070 0.002 0.000 2.723 186 H HA 0.416 4.971 4.556 -0.002 0.000 0.294 186 H C -1.219 174.113 175.328 0.006 0.000 1.079 186 H CA -0.779 55.288 56.048 0.031 0.000 1.411 186 H CB 0.779 30.569 29.762 0.047 0.000 1.439 186 H HN 0.591 nan 8.280 nan 0.000 0.474 187 L N 5.886 127.260 121.223 0.252 0.000 2.280 187 L HA 0.103 4.442 4.340 -0.002 0.000 0.287 187 L C -0.265 176.669 176.870 0.106 0.000 1.023 187 L CA -0.731 54.182 54.840 0.122 0.000 0.819 187 L CB 1.070 43.247 42.059 0.198 0.000 1.212 187 L HN 0.722 nan 8.230 nan 0.000 0.420 188 H N 4.127 123.113 119.070 -0.141 0.000 3.014 188 H HA 0.225 4.780 4.556 -0.002 0.000 0.266 188 H C 0.710 176.029 175.328 -0.015 0.000 1.455 188 H CA -0.088 55.895 56.048 -0.108 0.000 1.402 188 H CB 0.405 30.044 29.762 -0.203 0.000 1.626 188 H HN 0.566 nan 8.280 nan 0.000 0.520 189 L N 2.389 123.512 121.223 -0.168 0.000 2.478 189 L HA 0.054 4.393 4.340 -0.002 0.000 0.223 189 L C 0.391 177.019 176.870 -0.403 0.000 1.140 189 L CA 0.407 55.134 54.840 -0.188 0.000 0.842 189 L CB -0.153 41.787 42.059 -0.198 0.000 0.953 189 L HN 0.529 nan 8.230 nan 0.000 0.452 190 S N -2.601 112.800 115.700 -0.498 0.000 2.537 190 S HA 0.618 5.087 4.470 -0.002 0.000 0.270 190 S C -1.039 173.440 174.600 -0.201 0.000 1.142 190 S CA -0.967 56.984 58.200 -0.414 0.000 0.870 190 S CB 3.247 65.997 63.200 -0.750 0.000 1.112 190 S HN 0.038 nan 8.310 nan 0.000 0.466 191 D N -0.496 119.933 120.400 0.049 0.000 3.145 191 D HA 0.238 4.877 4.640 -0.002 0.000 0.345 191 D C -0.507 175.909 176.300 0.193 0.000 1.391 191 D CA -0.381 53.728 54.000 0.182 0.000 0.930 191 D CB 1.204 42.182 40.800 0.298 0.000 1.451 191 D HN 0.500 nan 8.370 nan 0.000 0.555 192 D N -0.184 120.334 120.400 0.197 0.000 2.224 192 D HA -0.084 4.555 4.640 -0.002 0.000 0.205 192 D C 1.103 177.584 176.300 0.301 0.000 0.965 192 D CA 1.203 55.317 54.000 0.189 0.000 0.852 192 D CB 0.315 41.177 40.800 0.104 0.000 0.947 192 D HN 0.206 nan 8.370 nan 0.000 0.494 193 Q N -0.176 119.782 119.800 0.264 0.000 2.360 193 Q HA 0.368 4.707 4.340 -0.002 0.000 0.202 193 Q C 0.531 176.592 176.000 0.101 0.000 0.915 193 Q CA -0.027 55.877 55.803 0.169 0.000 0.943 193 Q CB 1.540 30.324 28.738 0.076 0.000 1.064 193 Q HN 0.121 nan 8.270 nan 0.000 0.511 194 G N -0.824 108.059 108.800 0.138 0.000 2.429 194 G HA2 0.249 4.208 3.960 -0.002 0.000 0.300 194 G HA3 0.249 4.208 3.960 -0.002 0.000 0.300 194 G C -2.419 172.586 174.900 0.174 0.000 1.598 194 G CA -0.879 44.294 45.100 0.122 0.000 0.863 194 G HN 0.073 nan 8.290 nan 0.000 0.614 195 W N 3.375 124.678 121.300 0.005 0.000 2.471 195 W HA 0.540 5.199 4.660 -0.002 0.000 0.318 195 W C -0.425 176.084 176.519 -0.016 0.000 1.034 195 W CA -1.007 56.345 57.345 0.011 0.000 1.224 195 W CB 1.671 31.144 29.460 0.022 0.000 1.335 195 W HN 0.447 nan 8.180 nan 0.000 0.452 196 R N 5.179 125.535 120.500 -0.240 0.000 2.507 196 R HA 0.183 4.522 4.340 -0.002 0.000 0.298 196 R C -0.551 175.750 176.300 0.002 0.000 0.999 196 R CA -0.435 55.601 56.100 -0.106 0.000 1.082 196 R CB 0.253 30.504 30.300 -0.082 0.000 1.246 196 R HN 0.378 nan 8.270 nan 0.000 0.553 197 I N 0.143 120.714 120.570 0.002 0.000 2.534 197 I HA 0.426 4.595 4.170 -0.002 0.000 0.288 197 I C -0.869 175.441 176.117 0.321 0.000 1.077 197 I CA -1.242 60.156 61.300 0.164 0.000 1.051 197 I CB 1.829 39.799 38.000 -0.049 0.000 1.234 197 I HN 0.099 nan 8.210 nan 0.000 0.425 198 A N 8.118 131.108 122.820 0.284 0.000 2.492 198 A HA 0.526 4.845 4.320 -0.002 0.000 0.254 198 A C -0.470 177.223 177.584 0.182 0.000 1.091 198 A CA 0.047 52.194 52.037 0.184 0.000 0.768 198 A CB -0.273 18.855 19.000 0.213 0.000 1.028 198 A HN 0.532 nan 8.150 nan 0.000 0.498 199 I N 3.323 123.993 120.570 0.167 0.000 2.382 199 I HA 0.166 4.335 4.170 -0.002 0.000 0.286 199 I C 0.153 176.340 176.117 0.117 0.000 1.002 199 I CA -0.456 60.932 61.300 0.147 0.000 1.135 199 I CB 1.240 39.336 38.000 0.161 0.000 1.288 199 I HN 0.689 nan 8.210 nan 0.000 0.448 200 D N 3.068 123.520 120.400 0.088 0.000 2.149 200 D HA -0.160 4.479 4.640 -0.002 0.000 0.198 200 D C 1.931 178.249 176.300 0.030 0.000 0.990 200 D CA 1.649 55.684 54.000 0.058 0.000 0.839 200 D CB 0.242 41.067 40.800 0.042 0.000 0.948 200 D HN 0.605 nan 8.370 nan 0.000 0.460 201 S N -1.121 114.607 115.700 0.046 0.000 2.453 201 S HA -0.124 4.345 4.470 -0.002 0.000 0.231 201 S C 0.489 174.904 174.600 -0.308 0.000 1.005 201 S CA 0.258 58.413 58.200 -0.076 0.000 0.949 201 S CB -0.340 62.875 63.200 0.025 0.000 0.774 201 S HN 0.253 nan 8.310 nan 0.000 0.510 202 W N 1.312 122.561 121.300 -0.085 0.000 2.036 202 W HA 0.484 5.143 4.660 -0.002 0.000 0.294 202 W C -2.633 173.911 176.519 0.041 0.000 0.948 202 W CA -2.201 55.084 57.345 -0.100 0.000 1.774 202 W CB 0.756 30.059 29.460 -0.260 0.000 1.950 202 W HN 0.070 nan 8.180 nan 0.000 0.384 203 P HA -0.211 nan 4.420 nan 0.000 0.217 203 P C 1.529 178.881 177.300 0.087 0.000 1.148 203 P CA 1.889 65.052 63.100 0.105 0.000 0.828 203 P CB 0.332 32.069 31.700 0.061 0.000 0.783 204 R N -1.044 119.564 120.500 0.180 0.000 2.235 204 R HA 0.033 4.372 4.340 -0.002 0.000 0.213 204 R C 2.197 178.515 176.300 0.029 0.000 1.059 204 R CA 0.567 56.675 56.100 0.012 0.000 0.997 204 R CB -0.731 29.369 30.300 -0.333 0.000 0.884 204 R HN 0.263 nan 8.270 nan 0.000 0.462 205 L N -0.070 121.201 121.223 0.079 0.000 2.012 205 L HA -0.229 4.110 4.340 -0.002 0.000 0.210 205 L C 2.556 179.343 176.870 -0.138 0.000 1.073 205 L CA 1.643 56.354 54.840 -0.215 0.000 0.748 205 L CB -0.533 41.054 42.059 -0.787 0.000 0.891 205 L HN 0.257 nan 8.230 nan 0.000 0.431 206 A N -0.127 122.588 122.820 -0.175 0.000 1.878 206 A HA -0.134 4.185 4.320 -0.002 0.000 0.213 206 A C 2.420 179.701 177.584 -0.504 0.000 1.192 206 A CA 1.585 53.349 52.037 -0.455 0.000 0.619 206 A CB -0.891 17.514 19.000 -0.992 0.000 0.837 206 A HN 0.477 nan 8.150 nan 0.000 0.446 207 T N -3.958 110.408 114.554 -0.314 0.000 2.867 207 T HA -0.151 4.198 4.350 -0.002 0.000 0.268 207 T C 1.727 176.447 174.700 0.034 0.000 1.057 207 T CA 1.688 63.738 62.100 -0.083 0.000 1.136 207 T CB -0.345 68.517 68.868 -0.010 0.000 0.874 207 T HN 0.452 nan 8.240 nan 0.000 0.466 208 Y N 1.348 121.588 120.300 -0.101 0.000 2.447 208 Y HA 0.471 5.020 4.550 -0.002 0.000 0.286 208 Y C 2.678 178.552 175.900 -0.043 0.000 1.153 208 Y CA 0.390 58.444 58.100 -0.078 0.000 1.241 208 Y CB -0.398 37.986 38.460 -0.126 0.000 1.284 208 Y HN 0.174 nan 8.280 nan 0.000 0.520 209 G N -0.584 108.251 108.800 0.058 0.000 2.479 209 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.220 209 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.220 209 G C 1.530 176.459 174.900 0.048 0.000 1.115 209 G CA 0.883 46.016 45.100 0.056 0.000 0.757 209 G HN 0.571 nan 8.290 nan 0.000 0.560 210 G N 0.179 108.988 108.800 0.014 0.000 3.233 210 G HA2 0.199 4.158 3.960 -0.002 0.000 0.234 210 G HA3 0.199 4.158 3.960 -0.002 0.000 0.234 210 G C 1.675 176.548 174.900 -0.045 0.000 1.137 210 G CA 0.941 46.048 45.100 0.012 0.000 0.763 210 G HN 0.517 nan 8.290 nan 0.000 0.549 211 S N -0.924 114.716 115.700 -0.099 0.000 2.547 211 S HA 0.130 4.599 4.470 -0.002 0.000 0.235 211 S C 0.964 175.493 174.600 -0.119 0.000 0.980 211 S CA 1.058 59.190 58.200 -0.113 0.000 0.941 211 S CB 0.076 63.168 63.200 -0.179 0.000 0.763 211 S HN 0.267 nan 8.310 nan 0.000 0.532 212 T N 0.261 114.744 114.554 -0.119 0.000 2.626 212 T HA 0.576 4.925 4.350 -0.002 0.000 0.299 212 T C -2.034 172.617 174.700 -0.083 0.000 1.181 212 T CA -0.328 61.712 62.100 -0.099 0.000 1.053 212 T CB 1.644 70.443 68.868 -0.115 0.000 1.566 212 T HN 0.607 nan 8.240 nan 0.000 0.486 213 E N -0.646 119.496 120.200 -0.097 0.000 2.377 213 E HA 0.523 4.872 4.350 -0.002 0.000 0.266 213 E C -1.379 175.095 176.600 -0.211 0.000 1.111 213 E CA -0.998 55.321 56.400 -0.135 0.000 0.889 213 E CB 0.654 30.272 29.700 -0.136 0.000 1.644 213 E HN 0.373 nan 8.360 nan 0.000 0.464 214 V N 1.083 120.780 119.914 -0.361 0.000 2.617 214 V HA 0.268 4.387 4.120 -0.002 0.000 0.304 214 V C 1.443 177.405 176.094 -0.219 0.000 1.040 214 V CA 2.106 64.196 62.300 -0.350 0.000 1.149 214 V CB 0.058 31.604 31.823 -0.461 0.000 0.914 214 V HN 1.043 nan 8.190 nan 0.000 0.487 215 G N 3.105 111.825 108.800 -0.133 0.000 2.176 215 G HA2 0.080 4.039 3.960 -0.002 0.000 0.253 215 G HA3 0.080 4.039 3.960 -0.002 0.000 0.253 215 G C 0.976 175.842 174.900 -0.056 0.000 0.979 215 G CA 0.227 45.296 45.100 -0.051 0.000 0.641 215 G HN 2.424 nan 8.290 nan 0.000 0.530 216 G N -1.218 107.529 108.800 -0.087 0.000 2.760 216 G HA2 0.473 4.432 3.960 -0.002 0.000 0.246 216 G HA3 0.473 4.432 3.960 -0.002 0.000 0.246 216 G C 1.149 176.021 174.900 -0.047 0.000 1.359 216 G CA 1.095 46.152 45.100 -0.072 0.000 0.861 216 G HN 2.729 nan 8.290 nan 0.000 0.541 217 G N -1.272 107.501 108.800 -0.043 0.000 2.725 217 G HA2 0.255 4.214 3.960 -0.002 0.000 0.220 217 G HA3 0.255 4.214 3.960 -0.002 0.000 0.220 217 G C -2.221 172.657 174.900 -0.037 0.000 1.357 217 G CA 0.367 45.449 45.100 -0.031 0.000 0.866 217 G HN 1.397 nan 8.290 nan 0.000 0.548 218 P HA 0.397 nan 4.420 nan 0.000 0.269 218 P C 0.853 178.132 177.300 -0.035 0.000 1.209 218 P CA 0.956 64.037 63.100 -0.032 0.000 0.776 218 P CB 0.974 32.664 31.700 -0.018 0.000 0.876 219 G N 0.734 109.494 108.800 -0.067 0.000 2.694 219 G HA2 0.660 4.619 3.960 -0.002 0.000 0.212 219 G HA3 0.660 4.619 3.960 -0.002 0.000 0.212 219 G C 0.058 174.819 174.900 -0.232 0.000 2.030 219 G CA -0.015 45.030 45.100 -0.092 0.000 0.731 219 G HN 0.840 nan 8.290 nan 0.000 0.795 220 G N -2.056 106.461 108.800 -0.471 0.000 2.351 220 G HA2 0.556 4.515 3.960 -0.002 0.000 0.353 220 G HA3 0.556 4.515 3.960 -0.002 0.000 0.353 220 G C -1.146 172.963 174.900 -1.317 0.000 1.358 220 G CA 0.048 44.521 45.100 -1.045 0.000 0.995 220 G HN 1.913 nan 8.290 nan 0.000 0.611 221 Y N -2.548 116.960 120.300 -1.321 0.000 2.741 221 Y HA 0.726 5.275 4.550 -0.002 0.000 0.339 221 Y C -1.773 173.939 175.900 -0.314 0.000 1.226 221 Y CA -2.201 55.433 58.100 -0.776 0.000 1.072 221 Y CB 0.510 38.797 38.460 -0.287 0.000 1.331 221 Y HN 0.804 nan 8.280 nan 0.000 0.453 222 Y N 1.318 121.819 120.300 0.335 0.000 2.320 222 Y HA 0.543 5.092 4.550 -0.002 0.000 0.334 222 Y C 0.858 176.970 175.900 0.353 0.000 1.055 222 Y CA -0.856 57.426 58.100 0.302 0.000 1.143 222 Y CB 1.451 40.128 38.460 0.362 0.000 1.193 222 Y HN 0.774 nan 8.280 nan 0.000 0.477 223 T N -1.096 113.698 114.554 0.400 0.000 2.788 223 T HA 0.213 4.561 4.350 -0.002 0.000 0.287 223 T C 1.058 175.951 174.700 0.321 0.000 1.007 223 T CA -0.810 61.500 62.100 0.350 0.000 1.005 223 T CB 0.917 69.925 68.868 0.233 0.000 1.012 223 T HN 0.674 nan 8.240 nan 0.000 0.530 224 K N 0.499 121.050 120.400 0.251 0.000 2.147 224 K HA -0.075 4.244 4.320 -0.002 0.000 0.205 224 K C 2.599 179.330 176.600 0.218 0.000 1.049 224 K CA 1.223 57.648 56.287 0.230 0.000 0.936 224 K CB -0.589 32.008 32.500 0.162 0.000 0.722 224 K HN 0.711 nan 8.250 nan 0.000 0.446 225 A N 1.734 124.657 122.820 0.171 0.000 1.902 225 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 225 A C 1.927 179.582 177.584 0.120 0.000 1.181 225 A CA 1.455 53.568 52.037 0.126 0.000 0.623 225 A CB -0.333 18.727 19.000 0.101 0.000 0.818 225 A HN 0.288 nan 8.150 nan 0.000 0.443 226 E N -1.762 118.534 120.200 0.160 0.000 2.072 226 E HA -0.198 4.151 4.350 -0.002 0.000 0.191 226 E C 1.882 178.518 176.600 0.060 0.000 0.985 226 E CA 1.373 57.851 56.400 0.130 0.000 0.801 226 E CB -0.296 29.547 29.700 0.238 0.000 0.750 226 E HN 0.764 nan 8.360 nan 0.000 0.452 227 Y N 2.001 122.318 120.300 0.029 0.000 2.181 227 Y HA -0.212 4.337 4.550 -0.002 0.000 0.288 227 Y C 1.886 177.764 175.900 -0.037 0.000 1.146 227 Y CA 1.604 59.674 58.100 -0.050 0.000 1.164 227 Y CB 0.081 38.581 38.460 0.065 0.000 0.982 227 Y HN -0.161 nan 8.280 nan 0.000 0.515 228 K N -0.344 120.077 120.400 0.035 0.000 2.103 228 K HA -0.248 4.071 4.320 -0.002 0.000 0.207 228 K C 2.012 178.554 176.600 -0.098 0.000 1.048 228 K CA 1.676 57.943 56.287 -0.035 0.000 0.930 228 K CB -0.189 32.341 32.500 0.050 0.000 0.716 228 K HN 0.230 nan 8.250 nan 0.000 0.444 229 E N 1.472 121.631 120.200 -0.068 0.000 2.106 229 E HA -0.111 4.238 4.350 -0.002 0.000 0.192 229 E C 1.686 178.229 176.600 -0.094 0.000 0.984 229 E CA 1.061 57.427 56.400 -0.056 0.000 0.806 229 E CB -0.131 29.550 29.700 -0.031 0.000 0.750 229 E HN 0.260 nan 8.360 nan 0.000 0.458 230 I N -0.379 120.069 120.570 -0.204 0.000 2.252 230 I HA -0.226 3.943 4.170 -0.002 0.000 0.245 230 I C 2.129 178.116 176.117 -0.217 0.000 1.102 230 I CA 0.713 61.872 61.300 -0.234 0.000 1.385 230 I CB -0.143 37.612 38.000 -0.409 0.000 1.064 230 I HN 0.046 nan 8.210 nan 0.000 0.414 231 V N 0.834 120.543 119.914 -0.342 0.000 2.343 231 V HA -0.279 3.840 4.120 -0.002 0.000 0.247 231 V C 2.621 178.621 176.094 -0.158 0.000 1.051 231 V CA 1.857 63.990 62.300 -0.278 0.000 1.036 231 V CB -0.797 30.839 31.823 -0.312 0.000 0.654 231 V HN 0.424 nan 8.190 nan 0.000 0.451 232 R N -1.078 119.353 120.500 -0.114 0.000 2.073 232 R HA -0.212 4.127 4.340 -0.002 0.000 0.234 232 R C 2.392 178.646 176.300 -0.076 0.000 1.134 232 R CA 2.050 58.100 56.100 -0.083 0.000 0.952 232 R CB -0.463 29.812 30.300 -0.042 0.000 0.850 232 R HN 0.557 nan 8.270 nan 0.000 0.433 233 Y N 0.749 120.966 120.300 -0.138 0.000 2.181 233 Y HA -0.188 4.362 4.550 -0.001 0.000 0.288 233 Y C 2.176 177.989 175.900 -0.145 0.000 1.146 233 Y CA 1.736 59.766 58.100 -0.117 0.000 1.164 233 Y CB -0.395 38.012 38.460 -0.087 0.000 0.982 233 Y HN 0.224 nan 8.280 nan 0.000 0.515 234 A N 0.199 122.987 122.820 -0.054 0.000 1.902 234 A HA -0.146 4.173 4.320 -0.002 0.000 0.217 234 A C 2.415 179.840 177.584 -0.266 0.000 1.181 234 A CA 1.912 53.871 52.037 -0.129 0.000 0.623 234 A CB -1.484 17.464 19.000 -0.087 0.000 0.818 234 A HN 0.566 nan 8.150 nan 0.000 0.443 235 A N 0.372 123.031 122.820 -0.268 0.000 1.933 235 A HA -0.106 4.213 4.320 -0.002 0.000 0.218 235 A C 2.467 179.700 177.584 -0.586 0.000 1.175 235 A CA 2.321 54.147 52.037 -0.352 0.000 0.628 235 A CB -0.986 17.861 19.000 -0.256 0.000 0.814 235 A HN 1.071 nan 8.150 nan 0.000 0.444 236 S N -1.086 114.294 115.700 -0.534 0.000 2.474 236 S HA -0.055 4.414 4.470 -0.002 0.000 0.235 236 S C 1.509 175.576 174.600 -0.888 0.000 0.997 236 S CA 1.169 58.988 58.200 -0.634 0.000 0.949 236 S CB -0.184 62.747 63.200 -0.449 0.000 0.766 236 S HN 0.405 nan 8.310 nan 0.000 0.517 237 R N 0.497 120.518 120.500 -0.798 0.000 2.466 237 R HA 0.308 4.647 4.340 -0.002 0.000 0.279 237 R C -0.323 175.521 176.300 -0.760 0.000 0.976 237 R CA -0.215 55.406 56.100 -0.799 0.000 1.081 237 R CB -0.771 29.346 30.300 -0.304 0.000 1.215 237 R HN 0.492 nan 8.270 nan 0.000 0.546 238 H N -0.534 118.104 119.070 -0.720 0.000 2.713 238 H HA -0.207 4.348 4.556 -0.001 0.000 0.311 238 H C -0.775 174.434 175.328 -0.199 0.000 1.175 238 H CA 0.748 56.522 56.048 -0.457 0.000 1.143 238 H CB -1.598 27.824 29.762 -0.568 0.000 1.434 238 H HN 0.162 nan 8.280 nan 0.000 0.418 239 L N 1.095 122.230 121.223 -0.147 0.000 2.325 239 L HA 0.268 4.607 4.340 -0.002 0.000 0.281 239 L C 0.741 177.559 176.870 -0.086 0.000 1.004 239 L CA -0.231 54.571 54.840 -0.063 0.000 0.823 239 L CB 2.218 44.250 42.059 -0.045 0.000 1.236 239 L HN 0.178 nan 8.230 nan 0.000 0.415 240 E N 3.007 123.168 120.200 -0.065 0.000 2.194 240 E HA 0.274 4.623 4.350 -0.002 0.000 0.284 240 E C -1.005 175.572 176.600 -0.039 0.000 1.035 240 E CA -0.670 55.700 56.400 -0.049 0.000 0.836 240 E CB 1.336 31.023 29.700 -0.022 0.000 1.070 240 E HN 0.303 nan 8.360 nan 0.000 0.401 241 V N 5.321 125.224 119.914 -0.018 0.000 2.508 241 V HA 0.074 4.193 4.120 -0.002 0.000 0.281 241 V C -0.031 176.124 176.094 0.101 0.000 1.041 241 V CA -0.375 61.936 62.300 0.020 0.000 1.016 241 V CB 1.254 33.060 31.823 -0.029 0.000 0.984 241 V HN 0.490 nan 8.190 nan 0.000 0.478 242 V N 8.538 128.529 119.914 0.128 0.000 2.275 242 V HA 0.314 4.433 4.120 -0.002 0.000 0.272 242 V C -2.022 174.206 176.094 0.223 0.000 1.028 242 V CA -1.554 60.856 62.300 0.184 0.000 0.810 242 V CB 1.449 33.359 31.823 0.145 0.000 1.043 242 V HN 0.751 nan 8.190 nan 0.000 0.453 243 P HA 0.301 nan 4.420 nan 0.000 0.278 243 P C -0.688 176.708 177.300 0.161 0.000 1.238 243 P CA -0.262 62.967 63.100 0.214 0.000 0.794 243 P CB 1.729 33.543 31.700 0.190 0.000 0.955 244 E N 2.636 122.903 120.200 0.112 0.000 2.224 244 E HA 0.406 4.755 4.350 -0.002 0.000 0.265 244 E C -1.153 175.390 176.600 -0.096 0.000 0.878 244 E CA -0.733 55.699 56.400 0.053 0.000 0.759 244 E CB 1.090 30.831 29.700 0.067 0.000 1.164 244 E HN 0.267 nan 8.360 nan 0.000 0.414 245 I N 4.138 124.678 120.570 -0.050 0.000 2.437 245 I HA 0.187 4.356 4.170 -0.002 0.000 0.279 245 I C -0.229 175.907 176.117 0.030 0.000 1.028 245 I CA -0.704 60.519 61.300 -0.127 0.000 1.142 245 I CB 1.040 38.992 38.000 -0.081 0.000 1.266 245 I HN 0.580 nan 8.210 nan 0.000 0.461 246 D N 8.584 128.986 120.400 0.004 0.000 2.425 246 D HA 0.419 5.058 4.640 -0.002 0.000 0.247 246 D C -0.253 176.169 176.300 0.203 0.000 1.147 246 D CA 0.431 54.528 54.000 0.162 0.000 0.879 246 D CB 0.702 41.591 40.800 0.147 0.000 1.179 246 D HN 0.502 nan 8.370 nan 0.000 0.456 247 M N 1.939 121.692 119.600 0.256 0.000 2.534 247 M HA 0.370 4.849 4.480 -0.002 0.000 0.280 247 M C -2.716 173.713 176.300 0.214 0.000 1.217 247 M CA -1.432 53.996 55.300 0.214 0.000 0.893 247 M CB 2.908 35.715 32.600 0.344 0.000 1.730 247 M HN -0.133 nan 8.290 nan 0.000 0.483 248 P HA 0.159 nan 4.420 nan 0.000 0.245 248 P C 0.546 177.729 177.300 -0.196 0.000 1.206 248 P CA 0.673 63.510 63.100 -0.438 0.000 0.781 248 P CB 0.305 31.353 31.700 -1.086 0.000 0.994 249 G N -0.768 107.984 108.800 -0.081 0.000 2.557 249 G HA2 0.180 4.139 3.960 -0.002 0.000 0.292 249 G HA3 0.180 4.139 3.960 -0.002 0.000 0.292 249 G C -0.195 174.672 174.900 -0.054 0.000 1.237 249 G CA -0.282 44.725 45.100 -0.156 0.000 0.978 249 G HN 0.247 nan 8.290 nan 0.000 0.498 250 H N -1.301 117.615 119.070 -0.256 0.000 2.713 250 H HA -0.178 4.377 4.556 -0.002 0.000 0.311 250 H C 1.121 176.398 175.328 -0.086 0.000 1.175 250 H CA 1.282 57.206 56.048 -0.206 0.000 1.143 250 H CB -1.762 27.937 29.762 -0.105 0.000 1.434 250 H HN 0.669 nan 8.280 nan 0.000 0.418 251 T N -4.470 110.054 114.554 -0.049 0.000 3.182 251 T HA 0.079 4.428 4.350 -0.002 0.000 0.277 251 T C 1.292 176.013 174.700 0.035 0.000 1.013 251 T CA 0.222 62.354 62.100 0.054 0.000 0.900 251 T CB 0.280 69.166 68.868 0.030 0.000 1.098 251 T HN 0.246 nan 8.240 nan 0.000 0.543 252 N N 2.199 120.892 118.700 -0.011 0.000 2.149 252 N HA -0.069 4.670 4.740 -0.002 0.000 0.188 252 N C 2.110 177.692 175.510 0.120 0.000 1.019 252 N CA 1.537 54.617 53.050 0.050 0.000 0.857 252 N CB -0.422 38.129 38.487 0.106 0.000 0.997 252 N HN 0.535 nan 8.380 nan 0.000 0.426 253 A N 0.196 123.122 122.820 0.178 0.000 1.908 253 A HA -0.039 4.280 4.320 -0.002 0.000 0.218 253 A C 2.325 180.013 177.584 0.173 0.000 1.181 253 A CA 1.948 54.111 52.037 0.210 0.000 0.627 253 A CB -1.238 17.945 19.000 0.307 0.000 0.818 253 A HN 0.451 nan 8.150 nan 0.000 0.445 254 A N -0.387 122.530 122.820 0.162 0.000 1.872 254 A HA 0.040 4.359 4.320 -0.002 0.000 0.214 254 A C 2.158 179.682 177.584 -0.100 0.000 1.187 254 A CA 1.353 53.354 52.037 -0.059 0.000 0.614 254 A CB -0.604 18.333 19.000 -0.105 0.000 0.826 254 A HN 0.459 nan 8.150 nan 0.000 0.442 255 L N -0.655 120.523 121.223 -0.075 0.000 2.079 255 L HA -0.209 4.130 4.340 -0.002 0.000 0.210 255 L C 2.995 179.860 176.870 -0.009 0.000 1.081 255 L CA 1.104 55.897 54.840 -0.079 0.000 0.752 255 L CB -0.505 41.519 42.059 -0.058 0.000 0.896 255 L HN 0.440 nan 8.230 nan 0.000 0.433 256 A N -1.034 121.822 122.820 0.060 0.000 2.066 256 A HA -0.114 4.205 4.320 -0.002 0.000 0.218 256 A C 2.439 180.101 177.584 0.130 0.000 1.157 256 A CA 1.680 53.796 52.037 0.132 0.000 0.670 256 A CB -0.304 18.818 19.000 0.205 0.000 0.804 256 A HN 0.375 nan 8.150 nan 0.000 0.453 257 S N -1.989 113.753 115.700 0.070 0.000 2.446 257 S HA 0.126 4.595 4.470 -0.002 0.000 0.225 257 S C -0.351 173.917 174.600 -0.554 0.000 1.016 257 S CA 0.473 58.588 58.200 -0.142 0.000 0.943 257 S CB -0.159 63.019 63.200 -0.038 0.000 0.786 257 S HN 0.564 nan 8.310 nan 0.000 0.508 258 Y N -0.108 120.137 120.300 -0.091 0.000 2.333 258 Y HA 0.547 5.096 4.550 -0.002 0.000 0.324 258 Y C 0.804 176.653 175.900 -0.085 0.000 1.033 258 Y CA -0.970 57.092 58.100 -0.063 0.000 1.224 258 Y CB 0.795 39.270 38.460 0.026 0.000 1.120 258 Y HN 0.037 nan 8.280 nan 0.000 0.457 259 A N 2.040 124.867 122.820 0.012 0.000 1.948 259 A HA -0.251 4.068 4.320 -0.002 0.000 0.220 259 A C 2.012 179.607 177.584 0.018 0.000 1.177 259 A CA 2.168 54.202 52.037 -0.005 0.000 0.636 259 A CB -0.367 18.617 19.000 -0.027 0.000 0.815 259 A HN 0.891 nan 8.150 nan 0.000 0.449 260 E N 0.105 120.345 120.200 0.066 0.000 2.265 260 E HA -0.138 4.211 4.350 -0.002 0.000 0.196 260 E C 1.592 178.196 176.600 0.006 0.000 0.996 260 E CA 1.113 57.547 56.400 0.055 0.000 0.832 260 E CB -0.466 29.298 29.700 0.107 0.000 0.756 260 E HN 0.644 nan 8.360 nan 0.000 0.491 261 L N 0.979 122.173 121.223 -0.049 0.000 2.395 261 L HA 0.039 4.378 4.340 -0.002 0.000 0.218 261 L C 0.852 177.645 176.870 -0.128 0.000 1.130 261 L CA 0.040 54.777 54.840 -0.172 0.000 0.826 261 L CB -0.430 41.395 42.059 -0.390 0.000 0.941 261 L HN 0.086 nan 8.230 nan 0.000 0.451 262 N N -0.913 117.742 118.700 -0.075 0.000 2.518 262 N HA 0.046 4.785 4.740 -0.002 0.000 0.283 262 N C 0.806 176.295 175.510 -0.034 0.000 1.119 262 N CA -0.233 52.783 53.050 -0.057 0.000 0.983 262 N CB 1.843 40.306 38.487 -0.039 0.000 1.139 262 N HN 0.045 nan 8.380 nan 0.000 0.465 263 c N 0.408 118.990 118.600 -0.030 0.000 2.403 263 c HA -0.157 4.412 4.570 -0.002 0.000 0.277 263 c C 1.810 175.897 174.090 -0.005 0.000 1.248 263 c CA 0.960 57.282 56.329 -0.012 0.000 1.762 263 c CB -0.821 41.683 42.510 -0.010 0.000 2.014 263 c HN 0.789 nan 8.230 nan 0.000 0.486 264 D N -0.706 119.688 120.400 -0.009 0.000 2.340 264 D HA 0.177 4.816 4.640 -0.002 0.000 0.217 264 D C 1.400 177.697 176.300 -0.006 0.000 1.081 264 D CA 0.879 54.876 54.000 -0.005 0.000 0.842 264 D CB -0.635 40.160 40.800 -0.007 0.000 0.934 264 D HN 0.483 nan 8.370 nan 0.000 0.511 265 G N -0.148 108.648 108.800 -0.007 0.000 2.166 265 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.260 265 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.260 265 G C 0.032 174.926 174.900 -0.010 0.000 0.986 265 G CA 0.499 45.596 45.100 -0.005 0.000 0.683 265 G HN 0.405 nan 8.290 nan 0.000 0.527 266 V N 0.418 120.324 119.914 -0.013 0.000 2.495 266 V HA 0.790 4.909 4.120 -0.002 0.000 0.298 266 V C 0.676 176.760 176.094 -0.017 0.000 1.031 266 V CA -0.554 61.736 62.300 -0.016 0.000 0.871 266 V CB 1.715 33.530 31.823 -0.013 0.000 0.988 266 V HN 1.051 nan 8.190 nan 0.000 0.432 267 A N 7.091 129.897 122.820 -0.024 0.000 2.409 267 A HA 0.694 5.013 4.320 -0.002 0.000 0.267 267 A C -2.294 175.296 177.584 0.010 0.000 1.127 267 A CA -1.006 51.021 52.037 -0.017 0.000 0.795 267 A CB -0.136 18.834 19.000 -0.050 0.000 1.061 267 A HN 0.670 nan 8.150 nan 0.000 0.502 268 P HA 0.378 nan 4.420 nan 0.000 0.274 268 P C -2.524 174.824 177.300 0.080 0.000 1.246 268 P CA -1.149 61.977 63.100 0.045 0.000 0.795 268 P CB -0.113 31.619 31.700 0.053 0.000 1.006 269 P HA 0.154 nan 4.420 nan 0.000 0.274 269 P C -0.423 176.953 177.300 0.126 0.000 1.246 269 P CA -0.211 62.949 63.100 0.100 0.000 0.795 269 P CB 0.337 32.078 31.700 0.068 0.000 1.006 270 L N 1.076 122.355 121.223 0.093 0.000 2.456 270 L HA 0.097 4.436 4.340 -0.002 0.000 0.272 270 L C 0.263 177.207 176.870 0.123 0.000 1.189 270 L CA 0.016 54.889 54.840 0.054 0.000 0.846 270 L CB -0.208 41.783 42.059 -0.113 0.000 1.111 270 L HN 0.373 nan 8.230 nan 0.000 0.475 271 Y N 1.389 121.704 120.300 0.024 0.000 2.330 271 Y HA 0.247 4.796 4.550 -0.002 0.000 0.336 271 Y C 0.879 176.786 175.900 0.013 0.000 1.036 271 Y CA -0.745 57.377 58.100 0.036 0.000 1.125 271 Y CB 1.458 40.007 38.460 0.148 0.000 1.194 271 Y HN 0.633 nan 8.280 nan 0.000 0.469 272 T N 0.994 115.200 114.554 -0.580 0.000 3.145 272 T HA 0.411 4.759 4.350 -0.002 0.000 0.281 272 T C 0.669 174.987 174.700 -0.637 0.000 1.003 272 T CA 0.094 61.911 62.100 -0.472 0.000 0.901 272 T CB -0.301 68.414 68.868 -0.255 0.000 1.112 272 T HN 0.725 nan 8.240 nan 0.000 0.535 273 G N 1.385 109.387 108.800 -1.330 0.000 2.510 273 G HA2 0.456 4.415 3.960 -0.002 0.000 0.280 273 G HA3 0.456 4.415 3.960 -0.002 0.000 0.280 273 G C 0.614 175.316 174.900 -0.330 0.000 1.386 273 G CA 0.106 44.740 45.100 -0.777 0.000 1.047 273 G HN 0.409 nan 8.290 nan 0.000 0.527 274 T N -2.740 111.822 114.554 0.013 0.000 3.231 274 T HA 0.363 4.712 4.350 -0.002 0.000 0.292 274 T C 0.482 175.300 174.700 0.197 0.000 1.001 274 T CA -0.307 61.865 62.100 0.120 0.000 0.920 274 T CB 0.085 68.993 68.868 0.066 0.000 1.140 274 T HN 0.324 nan 8.240 nan 0.000 0.525 275 K N 1.367 121.969 120.400 0.337 0.000 2.098 275 K HA 0.692 5.011 4.320 -0.002 0.000 0.244 275 K C -0.114 176.651 176.600 0.274 0.000 1.014 275 K CA -0.786 55.647 56.287 0.242 0.000 0.917 275 K CB 1.582 34.199 32.500 0.196 0.000 1.072 275 K HN 0.227 nan 8.250 nan 0.000 0.477 276 V N -3.649 116.327 119.914 0.102 0.000 3.130 276 V HA 0.759 4.878 4.120 -0.002 0.000 0.310 276 V C 0.399 176.385 176.094 -0.180 0.000 1.158 276 V CA -0.117 62.102 62.300 -0.135 0.000 1.029 276 V CB 1.165 32.894 31.823 -0.158 0.000 1.057 276 V HN 0.935 nan 8.190 nan 0.000 0.436 277 G N 1.204 109.682 108.800 -0.538 0.000 2.159 277 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.256 277 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.256 277 G C 0.121 174.879 174.900 -0.237 0.000 0.977 277 G CA 1.101 46.005 45.100 -0.328 0.000 0.652 277 G HN 2.136 nan 8.290 nan 0.000 0.531 278 F N 1.542 121.336 119.950 -0.261 0.000 2.714 278 F HA 0.537 5.063 4.527 -0.002 0.000 0.294 278 F C 1.195 176.867 175.800 -0.213 0.000 1.120 278 F CA 0.040 57.912 58.000 -0.214 0.000 1.398 278 F CB -0.427 38.427 39.000 -0.243 0.000 1.120 278 F HN 0.407 nan 8.300 nan 0.000 0.589 279 S N 0.158 115.443 115.700 -0.691 0.000 2.617 279 S HA 0.680 5.149 4.470 -0.002 0.000 0.283 279 S C -0.217 174.207 174.600 -0.294 0.000 1.189 279 S CA -0.313 57.643 58.200 -0.407 0.000 1.036 279 S CB 1.720 64.601 63.200 -0.532 0.000 1.014 279 S HN 0.361 nan 8.310 nan 0.000 0.522 280 S N 1.162 116.747 115.700 -0.192 0.000 2.548 280 S HA 0.409 4.878 4.470 -0.002 0.000 0.278 280 S C -0.869 173.629 174.600 -0.170 0.000 1.150 280 S CA -0.875 57.215 58.200 -0.184 0.000 0.907 280 S CB 0.426 63.536 63.200 -0.150 0.000 1.108 280 S HN 0.769 nan 8.310 nan 0.000 0.459 281 L N 2.321 123.412 121.223 -0.219 0.000 2.473 281 L HA 0.348 4.687 4.340 -0.002 0.000 0.268 281 L C 0.594 177.362 176.870 -0.170 0.000 1.215 281 L CA -0.578 54.136 54.840 -0.210 0.000 0.823 281 L CB 0.457 42.370 42.059 -0.243 0.000 1.099 281 L HN 0.758 nan 8.230 nan 0.000 0.483 282 c N 2.607 121.134 118.600 -0.122 0.000 2.289 282 c HA 0.183 4.752 4.570 -0.002 0.000 0.340 282 c C 1.747 175.838 174.090 0.003 0.000 1.152 282 c CA -0.649 55.648 56.329 -0.053 0.000 1.650 282 c CB -0.585 41.905 42.510 -0.032 0.000 2.203 282 c HN 0.643 nan 8.230 nan 0.000 0.511 283 V N 4.479 124.425 119.914 0.054 0.000 2.469 283 V HA -0.134 3.985 4.120 -0.002 0.000 0.251 283 V C 1.870 178.142 176.094 0.297 0.000 1.064 283 V CA 1.960 64.395 62.300 0.226 0.000 1.066 283 V CB -0.381 31.575 31.823 0.222 0.000 0.667 283 V HN 0.768 nan 8.190 nan 0.000 0.461 284 D N -0.213 120.294 120.400 0.177 0.000 2.349 284 D HA 0.064 4.703 4.640 -0.002 0.000 0.224 284 D C 0.708 177.106 176.300 0.163 0.000 1.029 284 D CA 0.431 54.528 54.000 0.161 0.000 0.879 284 D CB 0.093 40.951 40.800 0.098 0.000 0.906 284 D HN 0.476 nan 8.370 nan 0.000 0.528 285 K N 0.766 121.273 120.400 0.178 0.000 2.182 285 K HA 0.145 4.464 4.320 -0.002 0.000 0.262 285 K C 0.383 177.130 176.600 0.245 0.000 0.957 285 K CA -0.639 55.739 56.287 0.151 0.000 0.842 285 K CB 2.059 34.605 32.500 0.077 0.000 1.099 285 K HN -0.276 nan 8.250 nan 0.000 0.438 286 D N 1.381 121.911 120.400 0.215 0.000 2.144 286 D HA -0.151 4.488 4.640 -0.002 0.000 0.200 286 D C 1.655 178.110 176.300 0.258 0.000 0.978 286 D CA 0.955 55.117 54.000 0.270 0.000 0.833 286 D CB 0.189 41.085 40.800 0.160 0.000 0.961 286 D HN 0.250 nan 8.370 nan 0.000 0.470 287 V N 1.096 121.110 119.914 0.167 0.000 2.469 287 V HA -0.265 3.854 4.120 -0.002 0.000 0.251 287 V C 2.101 178.264 176.094 0.115 0.000 1.064 287 V CA 2.190 64.587 62.300 0.161 0.000 1.066 287 V CB -0.586 31.321 31.823 0.140 0.000 0.667 287 V HN 0.193 nan 8.190 nan 0.000 0.461 288 T N -0.172 114.383 114.554 0.003 0.000 2.699 288 T HA -0.228 4.121 4.350 -0.002 0.000 0.268 288 T C 1.539 176.119 174.700 -0.201 0.000 1.036 288 T CA 2.490 64.484 62.100 -0.176 0.000 1.147 288 T CB -0.425 68.219 68.868 -0.374 0.000 0.862 288 T HN 0.709 nan 8.240 nan 0.000 0.446 289 Y N 1.314 121.700 120.300 0.143 0.000 2.457 289 Y HA 0.041 4.590 4.550 -0.002 0.000 0.292 289 Y C 2.372 178.331 175.900 0.098 0.000 1.125 289 Y CA 0.156 58.311 58.100 0.091 0.000 1.254 289 Y CB -0.253 38.228 38.460 0.035 0.000 1.012 289 Y HN 0.188 nan 8.280 nan 0.000 0.555 290 D N -0.289 120.254 120.400 0.238 0.000 2.123 290 D HA -0.166 4.473 4.640 -0.002 0.000 0.200 290 D C 1.943 178.377 176.300 0.224 0.000 0.976 290 D CA 0.969 55.110 54.000 0.235 0.000 0.831 290 D CB -0.537 40.425 40.800 0.269 0.000 0.974 290 D HN 0.295 nan 8.370 nan 0.000 0.469 291 F N 2.025 121.963 119.950 -0.021 0.000 2.069 291 F HA -0.232 4.294 4.527 -0.002 0.000 0.298 291 F C 2.194 177.829 175.800 -0.276 0.000 1.113 291 F CA 1.178 58.937 58.000 -0.402 0.000 1.214 291 F CB -0.500 38.052 39.000 -0.747 0.000 0.978 291 F HN -0.238 nan 8.300 nan 0.000 0.474 292 V N 0.784 120.573 119.914 -0.209 0.000 2.343 292 V HA -0.316 3.803 4.120 -0.002 0.000 0.247 292 V C 2.400 178.412 176.094 -0.137 0.000 1.051 292 V CA 2.316 64.488 62.300 -0.212 0.000 1.036 292 V CB -0.805 31.017 31.823 -0.002 0.000 0.654 292 V HN 0.496 nan 8.190 nan 0.000 0.451 293 D N -0.234 120.162 120.400 -0.007 0.000 2.117 293 D HA -0.202 4.437 4.640 -0.002 0.000 0.197 293 D C 1.717 178.031 176.300 0.022 0.000 0.987 293 D CA 1.472 55.530 54.000 0.096 0.000 0.829 293 D CB 0.046 40.946 40.800 0.167 0.000 0.961 293 D HN 0.413 nan 8.370 nan 0.000 0.460 294 D N 0.197 120.589 120.400 -0.014 0.000 2.097 294 D HA -0.125 4.514 4.640 -0.002 0.000 0.195 294 D C 2.309 178.525 176.300 -0.140 0.000 0.989 294 D CA 0.560 54.556 54.000 -0.007 0.000 0.827 294 D CB -0.301 40.625 40.800 0.210 0.000 0.966 294 D HN 0.150 nan 8.370 nan 0.000 0.456 295 V N 1.334 121.067 119.914 -0.301 0.000 2.261 295 V HA -0.206 3.913 4.120 -0.002 0.000 0.246 295 V C 2.577 178.563 176.094 -0.180 0.000 1.047 295 V CA 1.134 63.277 62.300 -0.261 0.000 1.015 295 V CB -0.351 31.224 31.823 -0.414 0.000 0.642 295 V HN 0.182 nan 8.190 nan 0.000 0.446 296 I N 0.642 121.106 120.570 -0.177 0.000 2.286 296 I HA -0.174 3.995 4.170 -0.002 0.000 0.248 296 I C 2.559 178.460 176.117 -0.360 0.000 1.115 296 I CA 1.644 62.857 61.300 -0.145 0.000 1.392 296 I CB -0.914 37.078 38.000 -0.013 0.000 1.065 296 I HN 0.430 nan 8.210 nan 0.000 0.418 297 G N 0.298 108.703 108.800 -0.659 0.000 2.418 297 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.217 297 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.217 297 G C 1.549 176.110 174.900 -0.564 0.000 1.158 297 G CA 0.500 44.821 45.100 -1.299 0.000 0.771 297 G HN 0.402 nan 8.290 nan 0.000 0.545 298 E N -0.465 119.556 120.200 -0.297 0.000 2.107 298 E HA -0.035 4.314 4.350 -0.002 0.000 0.191 298 E C 2.380 178.910 176.600 -0.116 0.000 0.982 298 E CA 0.441 56.754 56.400 -0.146 0.000 0.809 298 E CB -0.097 29.565 29.700 -0.063 0.000 0.756 298 E HN 0.339 nan 8.360 nan 0.000 0.459 299 L N 0.948 122.090 121.223 -0.134 0.000 2.056 299 L HA -0.043 4.296 4.340 -0.002 0.000 0.207 299 L C 2.191 179.024 176.870 -0.061 0.000 1.078 299 L CA 1.783 56.553 54.840 -0.115 0.000 0.749 299 L CB -0.544 41.447 42.059 -0.113 0.000 0.901 299 L HN -0.007 nan 8.230 nan 0.000 0.433 300 A N -0.341 122.428 122.820 -0.085 0.000 1.933 300 A HA -0.119 4.200 4.320 -0.002 0.000 0.218 300 A C 2.442 180.030 177.584 0.007 0.000 1.175 300 A CA 1.717 53.743 52.037 -0.019 0.000 0.628 300 A CB -1.152 17.840 19.000 -0.014 0.000 0.814 300 A HN 0.560 nan 8.150 nan 0.000 0.444 301 A N -0.526 122.276 122.820 -0.029 0.000 2.019 301 A HA 0.024 4.342 4.320 -0.002 0.000 0.219 301 A C 1.918 179.533 177.584 0.051 0.000 1.164 301 A CA 1.420 53.463 52.037 0.011 0.000 0.644 301 A CB -0.464 18.531 19.000 -0.009 0.000 0.805 301 A HN 0.487 nan 8.150 nan 0.000 0.449 302 L N -0.579 120.688 121.223 0.073 0.000 2.592 302 L HA 0.086 4.425 4.340 -0.002 0.000 0.227 302 L C -0.041 176.969 176.870 0.234 0.000 1.127 302 L CA 0.110 55.050 54.840 0.167 0.000 0.884 302 L CB 0.078 42.264 42.059 0.212 0.000 1.065 302 L HN 0.089 nan 8.230 nan 0.000 0.457 303 T N 1.870 116.520 114.554 0.161 0.000 2.874 303 T HA 0.211 4.560 4.350 -0.002 0.000 0.321 303 T C -1.589 173.159 174.700 0.080 0.000 1.075 303 T CA -1.033 61.160 62.100 0.155 0.000 0.966 303 T CB 1.476 70.437 68.868 0.154 0.000 1.001 303 T HN -0.014 nan 8.240 nan 0.000 0.476 304 P HA 0.052 nan 4.420 nan 0.000 0.229 304 P C 0.987 178.291 177.300 0.006 0.000 1.160 304 P CA 0.131 63.242 63.100 0.018 0.000 0.777 304 P CB 0.131 31.829 31.700 -0.002 0.000 0.814 305 G N 0.572 109.386 108.800 0.022 0.000 2.667 305 G HA2 0.007 3.966 3.960 -0.002 0.000 0.250 305 G HA3 0.007 3.966 3.960 -0.002 0.000 0.250 305 G C 0.893 175.766 174.900 -0.045 0.000 1.212 305 G CA -0.434 44.676 45.100 0.017 0.000 0.874 305 G HN 0.070 nan 8.290 nan 0.000 0.561 306 R N -0.945 119.443 120.500 -0.185 0.000 2.200 306 R HA 0.092 4.431 4.340 -0.002 0.000 0.208 306 R C -0.275 175.697 176.300 -0.546 0.000 1.033 306 R CA 0.559 56.382 56.100 -0.461 0.000 1.000 306 R CB 0.083 29.909 30.300 -0.789 0.000 0.906 306 R HN 0.572 nan 8.270 nan 0.000 0.462 307 Y N -0.179 120.184 120.300 0.105 0.000 2.487 307 Y HA 0.472 5.021 4.550 -0.002 0.000 0.337 307 Y C -0.143 175.821 175.900 0.106 0.000 1.076 307 Y CA -1.334 56.841 58.100 0.125 0.000 1.115 307 Y CB 1.363 39.957 38.460 0.224 0.000 1.235 307 Y HN -0.219 nan 8.280 nan 0.000 0.468 308 L N 3.431 124.801 121.223 0.244 0.000 2.441 308 L HA 0.323 4.662 4.340 -0.002 0.000 0.270 308 L C -1.432 175.531 176.870 0.156 0.000 0.973 308 L CA -0.411 54.533 54.840 0.173 0.000 0.842 308 L CB 1.255 43.384 42.059 0.118 0.000 1.239 308 L HN 0.780 nan 8.230 nan 0.000 0.406 309 H N 6.530 125.625 119.070 0.042 0.000 2.604 309 H HA 0.318 4.873 4.556 -0.002 0.000 0.306 309 H C 0.769 176.110 175.328 0.021 0.000 1.075 309 H CA -0.107 55.922 56.048 -0.032 0.000 1.357 309 H CB 1.262 30.927 29.762 -0.162 0.000 1.426 309 H HN 0.725 nan 8.280 nan 0.000 0.470 310 I N 1.713 122.428 120.570 0.242 0.000 3.904 310 I HA 0.305 4.474 4.170 -0.002 0.000 0.333 310 I C 1.174 177.507 176.117 0.360 0.000 1.361 310 I CA 0.060 61.510 61.300 0.250 0.000 1.116 310 I CB 0.167 38.272 38.000 0.176 0.000 1.028 310 I HN 0.710 nan 8.210 nan 0.000 0.398 311 G N 2.637 111.770 108.800 0.556 0.000 2.602 311 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.310 311 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.310 311 G C 0.960 176.258 174.900 0.663 0.000 1.183 311 G CA 0.869 46.372 45.100 0.672 0.000 0.979 311 G HN 1.556 nan 8.290 nan 0.000 0.545 312 G N -1.422 107.732 108.800 0.590 0.000 2.179 312 G HA2 0.338 4.297 3.960 -0.002 0.000 0.220 312 G HA3 0.338 4.297 3.960 -0.002 0.000 0.220 312 G C 0.686 175.862 174.900 0.460 0.000 0.990 312 G CA 1.148 46.599 45.100 0.586 0.000 0.646 312 G HN 2.467 nan 8.290 nan 0.000 0.517 313 A N 0.238 123.250 122.820 0.319 0.000 2.293 313 A HA 0.726 5.045 4.320 -0.002 0.000 0.302 313 A C 0.969 178.473 177.584 -0.134 0.000 1.119 313 A CA 0.799 52.853 52.037 0.029 0.000 0.823 313 A CB 0.162 18.934 19.000 -0.380 0.000 1.097 313 A HN 1.183 nan 8.150 nan 0.000 0.491 314 E N -0.853 119.169 120.200 -0.298 0.000 2.360 314 E HA -0.249 4.100 4.350 -0.002 0.000 0.238 314 E C 0.317 176.404 176.600 -0.855 0.000 1.186 314 E CA 0.499 56.407 56.400 -0.818 0.000 0.719 314 E CB -1.880 27.564 29.700 -0.427 0.000 1.236 314 E HN 0.961 nan 8.360 nan 0.000 0.386 315 A N 0.926 123.388 122.820 -0.597 0.000 3.135 315 A HA 0.125 4.444 4.320 -0.002 0.000 0.253 315 A C 0.708 178.096 177.584 -0.327 0.000 1.638 315 A CA -0.375 51.441 52.037 -0.367 0.000 1.295 315 A CB -0.206 18.700 19.000 -0.157 0.000 1.106 315 A HN 0.317 nan 8.150 nan 0.000 0.648 316 H N -0.148 118.805 119.070 -0.195 0.000 2.561 316 H HA 0.016 4.570 4.556 -0.002 0.000 0.278 316 H C 0.946 176.202 175.328 -0.120 0.000 1.014 316 H CA 1.125 57.080 56.048 -0.156 0.000 1.211 316 H CB 0.168 29.839 29.762 -0.151 0.000 1.365 316 H HN 0.488 nan 8.280 nan 0.000 0.594 317 S N 0.147 115.821 115.700 -0.045 0.000 2.575 317 S HA 0.096 4.565 4.470 -0.002 0.000 0.237 317 S C 0.380 174.956 174.600 -0.040 0.000 0.975 317 S CA -0.132 58.044 58.200 -0.039 0.000 0.960 317 S CB 0.495 63.657 63.200 -0.063 0.000 0.822 317 S HN 0.185 nan 8.310 nan 0.000 0.472 318 T N 4.247 118.781 114.554 -0.034 0.000 2.864 318 T HA 0.368 4.717 4.350 -0.002 0.000 0.310 318 T C -2.777 171.950 174.700 0.044 0.000 1.040 318 T CA -1.441 60.662 62.100 0.005 0.000 0.977 318 T CB 1.414 70.296 68.868 0.023 0.000 0.976 318 T HN -0.067 nan 8.240 nan 0.000 0.459 319 P HA 0.051 nan 4.420 nan 0.000 0.265 319 P C 1.028 178.394 177.300 0.110 0.000 1.187 319 P CA -0.246 62.892 63.100 0.064 0.000 0.766 319 P CB 0.743 32.478 31.700 0.059 0.000 0.820 320 K N 4.413 124.868 120.400 0.092 0.000 2.052 320 K HA -0.265 4.054 4.320 -0.002 0.000 0.215 320 K C 1.788 178.504 176.600 0.193 0.000 1.053 320 K CA 2.524 58.892 56.287 0.134 0.000 0.934 320 K CB -1.289 31.264 32.500 0.088 0.000 0.717 320 K HN 0.432 nan 8.250 nan 0.000 0.450 321 A N 0.530 123.431 122.820 0.136 0.000 1.940 321 A HA -0.177 4.142 4.320 -0.002 0.000 0.219 321 A C 1.851 179.526 177.584 0.151 0.000 1.176 321 A CA 2.155 54.268 52.037 0.127 0.000 0.631 321 A CB -0.788 18.265 19.000 0.088 0.000 0.814 321 A HN 0.514 nan 8.150 nan 0.000 0.446 322 D N -1.358 119.139 120.400 0.162 0.000 2.144 322 D HA -0.085 4.554 4.640 -0.002 0.000 0.200 322 D C 1.543 177.994 176.300 0.253 0.000 0.978 322 D CA 1.018 55.127 54.000 0.181 0.000 0.833 322 D CB -0.384 40.503 40.800 0.146 0.000 0.961 322 D HN 0.465 nan 8.370 nan 0.000 0.470 323 F N 1.186 121.205 119.950 0.115 0.000 2.102 323 F HA -0.203 4.323 4.527 -0.002 0.000 0.298 323 F C 2.089 178.011 175.800 0.204 0.000 1.105 323 F CA 1.041 59.127 58.000 0.144 0.000 1.239 323 F CB -0.343 38.711 39.000 0.090 0.000 0.991 323 F HN -0.195 nan 8.300 nan 0.000 0.474 324 V N 0.647 120.673 119.914 0.187 0.000 2.295 324 V HA -0.310 3.809 4.120 -0.002 0.000 0.246 324 V C 2.771 178.879 176.094 0.023 0.000 1.049 324 V CA 1.849 64.186 62.300 0.063 0.000 1.024 324 V CB -1.675 30.227 31.823 0.130 0.000 0.648 324 V HN 0.490 nan 8.190 nan 0.000 0.447 325 A N -0.521 122.349 122.820 0.084 0.000 1.902 325 A HA -0.237 4.082 4.320 -0.002 0.000 0.217 325 A C 2.120 179.755 177.584 0.085 0.000 1.181 325 A CA 2.021 54.100 52.037 0.070 0.000 0.623 325 A CB -0.719 18.340 19.000 0.097 0.000 0.818 325 A HN 0.524 nan 8.150 nan 0.000 0.443 326 F N 0.074 120.035 119.950 0.017 0.000 2.102 326 F HA -0.199 4.327 4.527 -0.002 0.000 0.298 326 F C 2.254 178.047 175.800 -0.012 0.000 1.105 326 F CA 2.057 60.105 58.000 0.079 0.000 1.239 326 F CB -0.149 38.879 39.000 0.047 0.000 0.991 326 F HN 0.093 nan 8.300 nan 0.000 0.474 327 M N 0.183 119.732 119.600 -0.085 0.000 2.229 327 M HA -0.144 4.335 4.480 -0.002 0.000 0.264 327 M C 2.111 178.316 176.300 -0.158 0.000 1.063 327 M CA 1.385 56.571 55.300 -0.190 0.000 1.114 327 M CB -1.166 31.257 32.600 -0.295 0.000 1.387 327 M HN 0.114 nan 8.290 nan 0.000 0.420 328 K N 0.679 121.008 120.400 -0.117 0.000 2.097 328 K HA -0.096 4.223 4.320 -0.002 0.000 0.206 328 K C 1.944 178.470 176.600 -0.123 0.000 1.049 328 K CA 1.467 57.699 56.287 -0.092 0.000 0.933 328 K CB -0.025 32.439 32.500 -0.061 0.000 0.717 328 K HN 0.264 nan 8.250 nan 0.000 0.442 329 R N -0.306 120.091 120.500 -0.172 0.000 2.075 329 R HA -0.000 4.339 4.340 -0.002 0.000 0.226 329 R C 2.249 178.437 176.300 -0.187 0.000 1.114 329 R CA 1.290 57.263 56.100 -0.210 0.000 0.972 329 R CB -0.297 29.804 30.300 -0.333 0.000 0.869 329 R HN 0.245 nan 8.270 nan 0.000 0.437 330 V N -1.479 118.269 119.914 -0.276 0.000 2.649 330 V HA -0.075 4.043 4.120 -0.002 0.000 0.248 330 V C 1.866 177.893 176.094 -0.113 0.000 1.054 330 V CA 0.929 63.092 62.300 -0.229 0.000 1.073 330 V CB -0.483 31.072 31.823 -0.447 0.000 0.699 330 V HN 0.175 nan 8.190 nan 0.000 0.463 331 Q N 0.900 120.638 119.800 -0.103 0.000 2.077 331 Q HA -0.165 4.174 4.340 -0.002 0.000 0.206 331 Q C 0.272 176.253 176.000 -0.033 0.000 0.989 331 Q CA 2.670 58.445 55.803 -0.048 0.000 0.853 331 Q CB -1.536 27.176 28.738 -0.043 0.000 0.907 331 Q HN 0.555 nan 8.270 nan 0.000 0.418 332 P HA -0.155 nan 4.420 nan 0.000 0.219 332 P C 0.944 178.219 177.300 -0.041 0.000 1.146 332 P CA 1.118 64.190 63.100 -0.046 0.000 0.808 332 P CB -0.075 31.588 31.700 -0.061 0.000 0.779 333 I N -1.464 119.093 120.570 -0.021 0.000 2.361 333 I HA -0.204 3.965 4.170 -0.002 0.000 0.251 333 I C 2.049 178.219 176.117 0.087 0.000 1.133 333 I CA 1.208 62.522 61.300 0.023 0.000 1.413 333 I CB -0.642 37.404 38.000 0.077 0.000 1.073 333 I HN -0.136 nan 8.210 nan 0.000 0.424 334 V N 1.105 121.062 119.914 0.072 0.000 2.307 334 V HA -0.268 3.851 4.120 -0.002 0.000 0.245 334 V C 2.734 178.869 176.094 0.069 0.000 1.045 334 V CA 2.023 64.382 62.300 0.098 0.000 1.024 334 V CB -0.985 30.877 31.823 0.065 0.000 0.651 334 V HN 0.497 nan 8.190 nan 0.000 0.449 335 A N -0.219 122.609 122.820 0.014 0.000 1.969 335 A HA -0.232 4.087 4.320 -0.002 0.000 0.218 335 A C 2.328 179.879 177.584 -0.054 0.000 1.169 335 A CA 1.936 53.966 52.037 -0.012 0.000 0.635 335 A CB -0.494 18.491 19.000 -0.024 0.000 0.810 335 A HN 0.545 nan 8.150 nan 0.000 0.445 336 K N -1.488 118.841 120.400 -0.118 0.000 2.103 336 K HA -0.174 4.145 4.320 -0.002 0.000 0.207 336 K C 0.435 176.807 176.600 -0.381 0.000 1.048 336 K CA 1.517 57.632 56.287 -0.286 0.000 0.930 336 K CB -0.251 31.991 32.500 -0.429 0.000 0.716 336 K HN 0.519 nan 8.250 nan 0.000 0.444 337 Y N 0.174 120.472 120.300 -0.003 0.000 2.645 337 Y HA 0.260 4.809 4.550 -0.002 0.000 0.307 337 Y C 0.933 176.831 175.900 -0.002 0.000 1.151 337 Y CA 0.064 58.164 58.100 0.000 0.000 1.291 337 Y CB 0.589 39.052 38.460 0.005 0.000 1.135 337 Y HN 0.313 nan 8.280 nan 0.000 0.523 338 G N 0.438 109.278 108.800 0.066 0.000 2.198 338 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.260 338 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.260 338 G C 0.145 175.059 174.900 0.025 0.000 1.025 338 G CA 0.054 45.176 45.100 0.035 0.000 0.769 338 G HN 0.123 nan 8.290 nan 0.000 0.507 339 K N -0.511 119.912 120.400 0.037 0.000 2.352 339 K HA 0.707 5.026 4.320 -0.002 0.000 0.240 339 K C -0.112 176.491 176.600 0.006 0.000 1.017 339 K CA -0.597 55.697 56.287 0.011 0.000 0.851 339 K CB 1.219 33.749 32.500 0.050 0.000 1.261 339 K HN 0.042 nan 8.250 nan 0.000 0.451 340 T N 0.757 115.303 114.554 -0.014 0.000 2.767 340 T HA 0.193 4.542 4.350 -0.002 0.000 0.284 340 T C -0.227 174.546 174.700 0.120 0.000 0.973 340 T CA -0.508 61.618 62.100 0.044 0.000 0.996 340 T CB 1.280 70.172 68.868 0.039 0.000 0.927 340 T HN 0.294 nan 8.240 nan 0.000 0.456 341 V N 5.449 125.408 119.914 0.075 0.000 2.715 341 V HA 0.511 4.630 4.120 -0.002 0.000 0.299 341 V C -0.509 175.578 176.094 -0.011 0.000 1.054 341 V CA 0.179 62.504 62.300 0.041 0.000 1.077 341 V CB 0.748 32.580 31.823 0.016 0.000 0.972 341 V HN 0.674 nan 8.190 nan 0.000 0.484 342 V N 5.751 125.590 119.914 -0.124 0.000 2.789 342 V HA 0.956 5.075 4.120 -0.002 0.000 0.311 342 V C 0.376 176.110 176.094 -0.599 0.000 1.073 342 V CA 0.187 62.254 62.300 -0.389 0.000 0.921 342 V CB 1.620 33.128 31.823 -0.525 0.000 1.009 342 V HN 1.214 nan 8.190 nan 0.000 0.426 343 G N 1.239 109.703 108.800 -0.560 0.000 2.684 343 G HA2 0.582 4.541 3.960 -0.002 0.000 0.290 343 G HA3 0.582 4.541 3.960 -0.002 0.000 0.290 343 G C -1.802 173.006 174.900 -0.153 0.000 1.425 343 G CA -0.772 44.132 45.100 -0.327 0.000 0.822 343 G HN 0.541 nan 8.290 nan 0.000 0.482 344 W N 0.361 121.836 121.300 0.292 0.000 2.079 344 W HA 0.235 4.894 4.660 -0.002 0.000 0.354 344 W C 2.121 178.845 176.519 0.341 0.000 1.302 344 W CA 0.048 57.614 57.345 0.370 0.000 1.281 344 W CB 0.453 30.102 29.460 0.315 0.000 1.165 344 W HN 0.749 nan 8.180 nan 0.000 0.603 345 H N -0.289 119.188 119.070 0.678 0.000 2.541 345 H HA -0.157 4.398 4.556 -0.002 0.000 0.289 345 H C 1.170 176.725 175.328 0.379 0.000 1.054 345 H CA 1.483 57.800 56.048 0.448 0.000 1.250 345 H CB -0.112 29.920 29.762 0.450 0.000 1.369 345 H HN 0.464 nan 8.280 nan 0.000 0.578 346 Q N 0.756 120.655 119.800 0.166 0.000 2.291 346 Q HA -0.037 4.302 4.340 -0.002 0.000 0.206 346 Q C 2.357 178.598 176.000 0.401 0.000 0.976 346 Q CA 0.736 56.647 55.803 0.181 0.000 0.875 346 Q CB -0.313 28.477 28.738 0.086 0.000 0.927 346 Q HN 0.397 nan 8.270 nan 0.000 0.450 347 L N -0.118 121.356 121.223 0.418 0.000 2.265 347 L HA -0.036 4.303 4.340 -0.002 0.000 0.215 347 L C 1.762 178.787 176.870 0.258 0.000 1.117 347 L CA 1.634 56.681 54.840 0.345 0.000 0.782 347 L CB -0.729 41.470 42.059 0.233 0.000 0.914 347 L HN 0.169 nan 8.230 nan 0.000 0.441 348 A N -0.755 122.220 122.820 0.259 0.000 2.125 348 A HA -0.003 4.316 4.320 -0.002 0.000 0.219 348 A C 2.080 179.776 177.584 0.187 0.000 1.156 348 A CA 1.215 53.373 52.037 0.201 0.000 0.671 348 A CB -1.109 18.022 19.000 0.219 0.000 0.794 348 A HN 0.506 nan 8.150 nan 0.000 0.459 349 G N -2.031 106.911 108.800 0.237 0.000 3.189 349 G HA2 0.403 4.362 3.960 -0.002 0.000 0.225 349 G HA3 0.403 4.362 3.960 -0.002 0.000 0.225 349 G C 0.540 175.583 174.900 0.238 0.000 1.159 349 G CA 0.718 45.948 45.100 0.216 0.000 0.763 349 G HN 0.853 nan 8.290 nan 0.000 0.549 350 A N 0.374 123.326 122.820 0.220 0.000 2.795 350 A HA 0.589 4.908 4.320 -0.002 0.000 0.282 350 A C 0.359 177.982 177.584 0.064 0.000 0.964 350 A CA -0.030 52.088 52.037 0.135 0.000 1.045 350 A CB -0.294 18.730 19.000 0.040 0.000 1.174 350 A HN 0.402 nan 8.150 nan 0.000 0.493 351 E N 0.057 120.301 120.200 0.073 0.000 2.513 351 E HA -0.142 4.207 4.350 -0.002 0.000 0.156 351 E C -2.409 174.210 176.600 0.033 0.000 1.740 351 E CA -0.015 56.412 56.400 0.046 0.000 0.646 351 E CB -0.777 28.940 29.700 0.028 0.000 1.080 351 E HN 0.402 nan 8.360 nan 0.000 0.345 352 P HA -0.015 nan 4.420 nan 0.000 0.265 352 P C -0.018 177.293 177.300 0.017 0.000 1.193 352 P CA 0.030 63.149 63.100 0.032 0.000 0.765 352 P CB 0.766 32.492 31.700 0.042 0.000 0.823 353 V N 0.526 120.444 119.914 0.007 0.000 3.319 353 V HA 0.208 4.326 4.120 -0.002 0.000 0.303 353 V C 0.545 176.644 176.094 0.008 0.000 1.094 353 V CA -0.730 61.571 62.300 0.002 0.000 1.106 353 V CB 0.154 31.974 31.823 -0.005 0.000 1.099 353 V HN 0.537 nan 8.190 nan 0.000 0.476 354 E N 1.104 121.308 120.200 0.006 0.000 2.452 354 E HA 0.340 4.689 4.350 -0.002 0.000 0.261 354 E C 1.225 177.834 176.600 0.016 0.000 0.987 354 E CA 0.839 57.245 56.400 0.010 0.000 0.926 354 E CB 0.089 29.794 29.700 0.007 0.000 0.934 354 E HN 1.599 nan 8.360 nan 0.000 0.452 355 G N 2.376 111.189 108.800 0.023 0.000 2.205 355 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.261 355 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.261 355 G C 0.327 175.254 174.900 0.045 0.000 0.980 355 G CA 0.165 45.287 45.100 0.037 0.000 0.632 355 G HN 0.897 nan 8.290 nan 0.000 0.533 356 A N -0.461 122.374 122.820 0.024 0.000 2.366 356 A HA 0.746 5.065 4.320 -0.002 0.000 0.249 356 A C 0.001 177.572 177.584 -0.023 0.000 1.084 356 A CA 0.414 52.456 52.037 0.009 0.000 0.794 356 A CB 0.517 19.517 19.000 0.001 0.000 1.034 356 A HN 0.963 nan 8.150 nan 0.000 0.491 357 L N 0.591 121.763 121.223 -0.084 0.000 2.354 357 L HA 0.637 4.975 4.340 -0.002 0.000 0.269 357 L C -0.209 176.543 176.870 -0.196 0.000 1.005 357 L CA -0.515 54.217 54.840 -0.181 0.000 0.819 357 L CB 2.089 43.926 42.059 -0.370 0.000 1.311 357 L HN 0.635 nan 8.230 nan 0.000 0.423 358 V N -0.475 119.356 119.914 -0.138 0.000 2.680 358 V HA 0.628 4.747 4.120 -0.002 0.000 0.309 358 V C -0.678 175.414 176.094 -0.004 0.000 1.052 358 V CA -0.744 61.536 62.300 -0.034 0.000 0.908 358 V CB 1.604 33.504 31.823 0.128 0.000 1.001 358 V HN 0.818 nan 8.190 nan 0.000 0.431 359 Q N 2.652 122.496 119.800 0.073 0.000 2.368 359 Q HA 0.381 4.720 4.340 -0.002 0.000 0.256 359 Q C -1.616 174.789 176.000 0.675 0.000 0.980 359 Q CA -0.710 55.222 55.803 0.216 0.000 0.887 359 Q CB 1.109 29.845 28.738 -0.003 0.000 1.221 359 Q HN 0.889 nan 8.270 nan 0.000 0.458 360 Y N 5.864 126.426 120.300 0.437 0.000 2.436 360 Y HA 0.100 4.650 4.550 -0.001 0.000 0.343 360 Y C -0.268 175.965 175.900 0.555 0.000 1.008 360 Y CA -0.323 58.026 58.100 0.416 0.000 1.241 360 Y CB 0.472 38.981 38.460 0.082 0.000 1.153 360 Y HN 0.691 nan 8.280 nan 0.000 0.521 361 W N 5.887 127.207 121.300 0.034 0.000 2.693 361 W HA 0.552 5.211 4.660 -0.002 0.000 0.415 361 W C -0.050 176.236 176.519 -0.389 0.000 0.932 361 W CA -0.745 56.589 57.345 -0.019 0.000 2.200 361 W CB -0.790 28.865 29.460 0.325 0.000 1.188 361 W HN 0.726 nan 8.180 nan 0.000 0.665 362 G N 1.820 109.777 108.800 -1.404 0.000 2.611 362 G HA2 0.452 4.411 3.960 -0.002 0.000 0.273 362 G HA3 0.452 4.411 3.960 -0.002 0.000 0.273 362 G C -1.139 173.525 174.900 -0.394 0.000 1.305 362 G CA -0.146 44.332 45.100 -1.037 0.000 1.010 362 G HN 0.054 nan 8.290 nan 0.000 0.509 363 L N -1.822 119.285 121.223 -0.192 0.000 2.277 363 L HA 0.452 4.791 4.340 -0.002 0.000 0.254 363 L C 0.974 177.817 176.870 -0.045 0.000 1.044 363 L CA -0.616 54.161 54.840 -0.105 0.000 0.842 363 L CB 1.344 43.310 42.059 -0.154 0.000 1.422 363 L HN 0.395 nan 8.230 nan 0.000 0.422 364 D N 0.124 120.486 120.400 -0.062 0.000 2.123 364 D HA -0.157 4.482 4.640 -0.002 0.000 0.196 364 D C 1.825 178.076 176.300 -0.082 0.000 0.992 364 D CA 1.469 55.419 54.000 -0.082 0.000 0.833 364 D CB 0.051 40.806 40.800 -0.074 0.000 0.954 364 D HN 0.524 nan 8.370 nan 0.000 0.455 365 R N 0.294 120.749 120.500 -0.075 0.000 2.307 365 R HA 0.046 4.385 4.340 -0.002 0.000 0.199 365 R C 0.282 176.545 176.300 -0.061 0.000 1.000 365 R CA 0.316 56.377 56.100 -0.064 0.000 1.023 365 R CB -0.594 29.671 30.300 -0.059 0.000 0.908 365 R HN -0.134 nan 8.270 nan 0.000 0.473 366 T N 1.646 116.160 114.554 -0.066 0.000 2.946 366 T HA 0.148 4.497 4.350 -0.002 0.000 0.311 366 T C 0.642 175.312 174.700 -0.049 0.000 1.063 366 T CA 0.630 62.693 62.100 -0.062 0.000 1.139 366 T CB 1.076 69.911 68.868 -0.054 0.000 0.994 366 T HN 0.460 nan 8.240 nan 0.000 0.547 367 G N 1.877 110.652 108.800 -0.043 0.000 2.491 367 G HA2 0.066 4.025 3.960 -0.002 0.000 0.238 367 G HA3 0.066 4.025 3.960 -0.002 0.000 0.238 367 G C 0.733 175.612 174.900 -0.034 0.000 1.277 367 G CA -0.657 44.422 45.100 -0.036 0.000 0.851 367 G HN 0.698 nan 8.290 nan 0.000 0.573 368 D N 1.516 121.894 120.400 -0.038 0.000 2.182 368 D HA -0.154 4.485 4.640 -0.002 0.000 0.201 368 D C 2.643 178.926 176.300 -0.028 0.000 0.986 368 D CA 1.516 55.491 54.000 -0.042 0.000 0.847 368 D CB -0.187 40.588 40.800 -0.041 0.000 0.942 368 D HN 0.437 nan 8.370 nan 0.000 0.467 369 A N 0.772 123.582 122.820 -0.016 0.000 1.902 369 A HA -0.226 4.093 4.320 -0.002 0.000 0.217 369 A C 2.142 179.734 177.584 0.013 0.000 1.181 369 A CA 1.770 53.805 52.037 -0.002 0.000 0.623 369 A CB -0.534 18.467 19.000 0.001 0.000 0.818 369 A HN 0.261 nan 8.150 nan 0.000 0.443 370 E N -0.148 120.063 120.200 0.019 0.000 2.072 370 E HA -0.177 4.172 4.350 -0.002 0.000 0.191 370 E C 1.959 178.592 176.600 0.055 0.000 0.985 370 E CA 1.252 57.686 56.400 0.057 0.000 0.801 370 E CB -0.073 29.661 29.700 0.057 0.000 0.750 370 E HN 0.621 nan 8.360 nan 0.000 0.452 371 K N 0.155 120.556 120.400 0.002 0.000 2.057 371 K HA -0.113 4.206 4.320 -0.002 0.000 0.207 371 K C 2.169 178.721 176.600 -0.080 0.000 1.049 371 K CA 1.016 57.259 56.287 -0.074 0.000 0.931 371 K CB -0.130 32.297 32.500 -0.122 0.000 0.714 371 K HN 0.100 nan 8.250 nan 0.000 0.440 372 A N 1.649 124.443 122.820 -0.043 0.000 1.902 372 A HA -0.246 4.073 4.320 -0.002 0.000 0.217 372 A C 2.082 179.662 177.584 -0.007 0.000 1.181 372 A CA 1.712 53.729 52.037 -0.032 0.000 0.623 372 A CB -0.474 18.514 19.000 -0.019 0.000 0.818 372 A HN 0.401 nan 8.150 nan 0.000 0.443 373 E N -0.308 119.907 120.200 0.025 0.000 2.118 373 E HA -0.145 4.204 4.350 -0.002 0.000 0.195 373 E C 1.814 178.452 176.600 0.063 0.000 0.992 373 E CA 1.513 57.948 56.400 0.058 0.000 0.804 373 E CB -0.096 29.662 29.700 0.096 0.000 0.741 373 E HN 0.372 nan 8.360 nan 0.000 0.458 374 V N 0.812 120.756 119.914 0.050 0.000 2.379 374 V HA -0.167 3.952 4.120 -0.002 0.000 0.245 374 V C 2.385 178.463 176.094 -0.026 0.000 1.044 374 V CA 1.548 63.869 62.300 0.036 0.000 1.036 374 V CB -0.606 31.204 31.823 -0.022 0.000 0.664 374 V HN 0.400 nan 8.190 nan 0.000 0.453 375 A N -0.041 122.739 122.820 -0.066 0.000 1.933 375 A HA -0.244 4.075 4.320 -0.002 0.000 0.218 375 A C 2.172 179.741 177.584 -0.026 0.000 1.175 375 A CA 2.034 54.032 52.037 -0.065 0.000 0.628 375 A CB -0.450 18.502 19.000 -0.080 0.000 0.814 375 A HN 0.521 nan 8.150 nan 0.000 0.444 376 E N 0.097 120.292 120.200 -0.009 0.000 2.072 376 E HA -0.020 4.329 4.350 -0.002 0.000 0.191 376 E C 2.072 178.681 176.600 0.015 0.000 0.985 376 E CA 1.359 57.762 56.400 0.005 0.000 0.801 376 E CB -0.432 29.277 29.700 0.015 0.000 0.750 376 E HN 0.484 nan 8.360 nan 0.000 0.452 377 A N 0.645 123.481 122.820 0.027 0.000 1.933 377 A HA -0.085 4.234 4.320 -0.002 0.000 0.218 377 A C 2.400 179.996 177.584 0.019 0.000 1.175 377 A CA 1.979 54.036 52.037 0.035 0.000 0.628 377 A CB -0.926 18.110 19.000 0.060 0.000 0.814 377 A HN 0.352 nan 8.150 nan 0.000 0.444 378 A N -0.352 122.472 122.820 0.007 0.000 1.902 378 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 378 A C 2.244 179.830 177.584 0.003 0.000 1.181 378 A CA 1.538 53.574 52.037 -0.000 0.000 0.623 378 A CB -0.463 18.528 19.000 -0.015 0.000 0.818 378 A HN 0.529 nan 8.150 nan 0.000 0.443 379 R N -0.365 120.135 120.500 0.001 0.000 2.120 379 R HA -0.061 4.278 4.340 -0.002 0.000 0.234 379 R C 0.753 177.057 176.300 0.007 0.000 1.123 379 R CA 1.208 57.310 56.100 0.003 0.000 0.975 379 R CB -0.203 30.097 30.300 -0.000 0.000 0.866 379 R HN 0.461 nan 8.270 nan 0.000 0.446 380 N N -0.501 118.205 118.700 0.011 0.000 2.449 380 N HA 0.016 4.755 4.740 -0.002 0.000 0.191 380 N C 0.783 176.301 175.510 0.014 0.000 1.161 380 N CA 0.998 54.056 53.050 0.013 0.000 0.863 380 N CB 1.120 39.618 38.487 0.017 0.000 0.980 380 N HN 0.432 nan 8.380 nan 0.000 0.458 381 G N -0.472 108.335 108.800 0.013 0.000 2.176 381 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.232 381 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.232 381 G C 0.153 175.061 174.900 0.014 0.000 0.986 381 G CA 0.059 45.168 45.100 0.015 0.000 0.643 381 G HN 0.311 nan 8.290 nan 0.000 0.522 382 T N 1.669 116.231 114.554 0.012 0.000 2.851 382 T HA 0.520 4.869 4.350 -0.002 0.000 0.298 382 T C 1.030 175.725 174.700 -0.008 0.000 0.977 382 T CA 0.488 62.592 62.100 0.006 0.000 1.126 382 T CB 1.506 70.384 68.868 0.017 0.000 0.916 382 T HN 1.022 nan 8.240 nan 0.000 0.529 383 G N 2.399 111.182 108.800 -0.028 0.000 2.432 383 G HA2 0.479 4.438 3.960 -0.002 0.000 0.257 383 G HA3 0.479 4.438 3.960 -0.002 0.000 0.257 383 G C -0.805 174.035 174.900 -0.100 0.000 1.238 383 G CA -0.534 44.533 45.100 -0.056 0.000 0.838 383 G HN 0.502 nan 8.290 nan 0.000 0.547 384 L N 1.786 122.953 121.223 -0.093 0.000 2.307 384 L HA 0.492 4.831 4.340 -0.002 0.000 0.284 384 L C 0.144 176.914 176.870 -0.167 0.000 1.023 384 L CA -0.436 54.349 54.840 -0.091 0.000 0.810 384 L CB 1.784 43.821 42.059 -0.037 0.000 1.231 384 L HN 0.372 nan 8.230 nan 0.000 0.423 385 I N 4.504 124.962 120.570 -0.186 0.000 2.355 385 I HA 0.348 4.517 4.170 -0.002 0.000 0.288 385 I C -0.656 175.487 176.117 0.043 0.000 0.999 385 I CA -0.453 60.702 61.300 -0.242 0.000 1.163 385 I CB 1.186 38.871 38.000 -0.526 0.000 1.316 385 I HN 0.311 nan 8.210 nan 0.000 0.454 386 L N 6.390 127.671 121.223 0.096 0.000 2.264 386 L HA 0.417 4.756 4.340 -0.002 0.000 0.289 386 L C 0.112 177.171 176.870 0.315 0.000 1.044 386 L CA -0.178 54.801 54.840 0.232 0.000 0.807 386 L CB 1.176 43.357 42.059 0.205 0.000 1.192 386 L HN 0.682 nan 8.230 nan 0.000 0.425 387 S N 2.009 117.928 115.700 0.365 0.000 2.486 387 S HA 0.367 4.836 4.470 -0.002 0.000 0.144 387 S C -2.697 172.106 174.600 0.339 0.000 1.542 387 S CA -1.294 57.161 58.200 0.424 0.000 1.262 387 S CB 0.698 64.248 63.200 0.583 0.000 1.462 387 S HN 0.249 nan 8.310 nan 0.000 0.381 388 P HA 0.195 nan 4.420 nan 0.000 0.264 388 P C 1.064 178.233 177.300 -0.219 0.000 1.193 388 P CA 0.087 63.094 63.100 -0.156 0.000 0.763 388 P CB 0.579 32.026 31.700 -0.423 0.000 0.810 389 A N 4.060 126.612 122.820 -0.446 0.000 2.019 389 A HA -0.178 4.141 4.320 -0.002 0.000 0.219 389 A C 1.330 178.598 177.584 -0.528 0.000 1.164 389 A CA 1.850 53.361 52.037 -0.877 0.000 0.644 389 A CB -0.867 17.694 19.000 -0.731 0.000 0.805 389 A HN 0.617 nan 8.150 nan 0.000 0.449 390 D N -2.420 117.755 120.400 -0.374 0.000 2.427 390 D HA 0.108 4.746 4.640 -0.002 0.000 0.224 390 D C 1.219 177.400 176.300 -0.199 0.000 1.157 390 D CA -0.092 53.734 54.000 -0.290 0.000 0.828 390 D CB 0.099 40.744 40.800 -0.258 0.000 0.974 390 D HN 0.320 nan 8.370 nan 0.000 0.498 391 R N -0.545 119.851 120.500 -0.172 0.000 3.372 391 R HA 0.097 4.436 4.340 -0.002 0.000 0.150 391 R C 1.485 177.852 176.300 0.111 0.000 0.739 391 R CA 1.435 57.469 56.100 -0.109 0.000 1.041 391 R CB -0.644 29.378 30.300 -0.463 0.000 1.530 391 R HN 0.289 nan 8.270 nan 0.000 0.534 392 T N -1.864 112.797 114.554 0.179 0.000 3.129 392 T HA 0.266 4.615 4.350 -0.002 0.000 0.267 392 T C -0.126 174.800 174.700 0.377 0.000 1.018 392 T CA -0.256 62.029 62.100 0.309 0.000 0.903 392 T CB -0.146 68.951 68.868 0.382 0.000 1.067 392 T HN -0.118 nan 8.240 nan 0.000 0.549 393 Y N 2.353 122.722 120.300 0.114 0.000 2.584 393 Y HA 0.408 4.957 4.550 -0.002 0.000 0.351 393 Y C 1.314 177.251 175.900 0.062 0.000 1.030 393 Y CA -2.016 56.173 58.100 0.148 0.000 1.332 393 Y CB 0.224 38.793 38.460 0.181 0.000 1.148 393 Y HN 0.195 nan 8.280 nan 0.000 0.528 394 L N 2.228 123.515 121.223 0.107 0.000 2.549 394 L HA -0.137 4.202 4.340 -0.002 0.000 0.229 394 L C 1.620 178.483 176.870 -0.012 0.000 1.158 394 L CA 0.896 55.749 54.840 0.021 0.000 0.842 394 L CB -0.116 41.938 42.059 -0.007 0.000 0.952 394 L HN 0.578 nan 8.230 nan 0.000 0.452 395 D N -1.051 119.388 120.400 0.066 0.000 2.349 395 D HA -0.065 4.574 4.640 -0.002 0.000 0.215 395 D C 0.902 177.226 176.300 0.040 0.000 1.016 395 D CA -0.038 54.012 54.000 0.084 0.000 0.870 395 D CB 0.147 41.073 40.800 0.210 0.000 0.917 395 D HN 0.144 nan 8.370 nan 0.000 0.524 396 M N 1.550 121.149 119.600 -0.002 0.000 2.217 396 M HA 0.151 4.630 4.480 -0.002 0.000 0.354 396 M C 0.019 176.204 176.300 -0.191 0.000 1.225 396 M CA -0.247 54.998 55.300 -0.092 0.000 1.137 396 M CB 0.938 33.457 32.600 -0.137 0.000 1.576 396 M HN -0.254 nan 8.290 nan 0.000 0.461 397 K N 3.297 123.644 120.400 -0.088 0.000 2.414 397 K HA -0.051 4.268 4.320 -0.002 0.000 0.272 397 K C 0.071 176.629 176.600 -0.070 0.000 0.993 397 K CA 0.294 56.549 56.287 -0.054 0.000 0.964 397 K CB 0.357 32.985 32.500 0.213 0.000 0.925 397 K HN 0.608 nan 8.250 nan 0.000 0.487 398 Y N 0.318 120.573 120.300 -0.075 0.000 2.286 398 Y HA -0.119 4.430 4.550 -0.002 0.000 0.293 398 Y C 1.540 177.402 175.900 -0.062 0.000 1.124 398 Y CA 0.764 58.783 58.100 -0.135 0.000 1.178 398 Y CB 0.194 38.300 38.460 -0.590 0.000 1.010 398 Y HN 0.700 nan 8.280 nan 0.000 0.536 399 T N -3.235 111.297 114.554 -0.037 0.000 2.754 399 T HA 0.235 4.584 4.350 -0.002 0.000 0.296 399 T C 0.479 174.698 174.700 -0.801 0.000 1.205 399 T CA -0.778 61.067 62.100 -0.425 0.000 1.009 399 T CB 1.835 70.603 68.868 -0.167 0.000 1.368 399 T HN 0.154 nan 8.240 nan 0.000 0.509 400 K N -0.147 119.579 120.400 -1.124 0.000 2.360 400 K HA -0.051 4.268 4.320 -0.002 0.000 0.201 400 K C 0.429 176.928 176.600 -0.168 0.000 1.046 400 K CA 1.418 57.327 56.287 -0.630 0.000 0.945 400 K CB -0.225 32.075 32.500 -0.334 0.000 0.750 400 K HN 0.462 nan 8.250 nan 0.000 0.464 401 D N 1.210 121.533 120.400 -0.129 0.000 2.349 401 D HA 0.013 4.652 4.640 -0.002 0.000 0.214 401 D C -0.275 176.052 176.300 0.044 0.000 1.063 401 D CA 0.269 54.262 54.000 -0.012 0.000 0.847 401 D CB 0.401 41.208 40.800 0.010 0.000 0.933 401 D HN 0.120 nan 8.370 nan 0.000 0.513 402 T N 3.378 117.963 114.554 0.051 0.000 2.867 402 T HA 0.034 4.383 4.350 -0.002 0.000 0.297 402 T C -1.151 173.625 174.700 0.125 0.000 0.989 402 T CA -0.770 61.412 62.100 0.137 0.000 1.159 402 T CB 1.597 70.551 68.868 0.143 0.000 0.928 402 T HN 0.089 nan 8.240 nan 0.000 0.538 403 P HA 0.066 nan 4.420 nan 0.000 0.226 403 P C 0.031 177.372 177.300 0.067 0.000 1.153 403 P CA 0.683 63.817 63.100 0.056 0.000 0.777 403 P CB 0.421 32.109 31.700 -0.019 0.000 0.794 404 L N -2.356 118.941 121.223 0.123 0.000 2.250 404 L HA 0.701 5.040 4.340 -0.002 0.000 0.252 404 L C 0.665 177.609 176.870 0.123 0.000 1.054 404 L CA -0.483 54.429 54.840 0.120 0.000 0.856 404 L CB 1.282 43.429 42.059 0.147 0.000 1.443 404 L HN 0.038 nan 8.230 nan 0.000 0.427 405 G N 0.007 108.874 108.800 0.113 0.000 2.760 405 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.246 405 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.246 405 G C -1.268 173.698 174.900 0.110 0.000 1.359 405 G CA -0.636 44.522 45.100 0.097 0.000 0.861 405 G HN 0.488 nan 8.290 nan 0.000 0.541 406 L N -0.558 120.729 121.223 0.106 0.000 2.271 406 L HA 0.786 5.125 4.340 -0.002 0.000 0.265 406 L C 1.348 178.235 176.870 0.028 0.000 1.013 406 L CA -0.207 54.710 54.840 0.128 0.000 0.820 406 L CB 2.206 44.418 42.059 0.256 0.000 1.352 406 L HN 1.172 nan 8.230 nan 0.000 0.443 407 S N -2.584 113.121 115.700 0.008 0.000 2.893 407 S HA -0.015 4.454 4.470 -0.002 0.000 0.258 407 S C 1.030 175.488 174.600 -0.237 0.000 1.034 407 S CA -0.829 57.254 58.200 -0.195 0.000 1.167 407 S CB -0.152 62.961 63.200 -0.145 0.000 1.137 407 S HN 0.859 nan 8.310 nan 0.000 0.650 408 W N 1.824 123.064 121.300 -0.101 0.000 2.392 408 W HA 0.188 4.847 4.660 -0.002 0.000 0.279 408 W C 1.018 177.465 176.519 -0.120 0.000 1.225 408 W CA 0.765 58.053 57.345 -0.095 0.000 1.233 408 W CB -0.862 28.567 29.460 -0.051 0.000 1.122 408 W HN 0.463 nan 8.180 nan 0.000 0.561 409 A N 1.255 123.503 122.820 -0.952 0.000 2.379 409 A HA 0.525 4.844 4.320 -0.002 0.000 0.236 409 A C 1.129 178.402 177.584 -0.519 0.000 1.272 409 A CA 0.915 52.421 52.037 -0.885 0.000 0.886 409 A CB -0.960 17.217 19.000 -1.371 0.000 0.962 409 A HN 0.680 nan 8.150 nan 0.000 0.504 410 G N -1.246 107.263 108.800 -0.486 0.000 2.660 410 G HA2 -0.130 3.828 3.960 -0.002 0.000 0.215 410 G HA3 -0.130 3.828 3.960 -0.002 0.000 0.215 410 G C -0.629 173.908 174.900 -0.605 0.000 1.345 410 G CA -0.393 44.403 45.100 -0.507 0.000 0.877 410 G HN 0.409 nan 8.290 nan 0.000 0.549 411 Y N -1.238 119.009 120.300 -0.089 0.000 2.387 411 Y HA 0.588 5.137 4.550 -0.002 0.000 0.330 411 Y C 0.753 176.616 175.900 -0.060 0.000 1.133 411 Y CA -0.792 57.267 58.100 -0.068 0.000 1.152 411 Y CB 2.174 40.626 38.460 -0.014 0.000 1.215 411 Y HN 0.462 nan 8.280 nan 0.000 0.466 412 V N 3.251 123.232 119.914 0.110 0.000 2.380 412 V HA 0.228 4.347 4.120 -0.002 0.000 0.272 412 V C -0.061 176.134 176.094 0.169 0.000 1.011 412 V CA -0.946 61.398 62.300 0.073 0.000 0.826 412 V CB 0.711 32.530 31.823 -0.006 0.000 1.040 412 V HN 0.704 nan 8.190 nan 0.000 0.441 413 E N 1.773 122.098 120.200 0.207 0.000 2.376 413 E HA 0.243 4.591 4.350 -0.002 0.000 0.254 413 E C 1.210 177.979 176.600 0.281 0.000 1.213 413 E CA -0.078 56.503 56.400 0.302 0.000 0.945 413 E CB 1.806 31.634 29.700 0.213 0.000 1.057 413 E HN 0.278 nan 8.360 nan 0.000 0.479 414 V N 1.174 121.292 119.914 0.339 0.000 2.287 414 V HA -0.313 3.806 4.120 -0.002 0.000 0.248 414 V C 2.539 178.689 176.094 0.094 0.000 1.053 414 V CA 2.477 64.978 62.300 0.334 0.000 1.027 414 V CB -0.573 31.530 31.823 0.466 0.000 0.646 414 V HN 0.669 nan 8.190 nan 0.000 0.447 415 Q N 0.314 119.898 119.800 -0.361 0.000 2.050 415 Q HA -0.263 4.076 4.340 -0.002 0.000 0.202 415 Q C 2.483 178.367 176.000 -0.194 0.000 0.980 415 Q CA 2.082 57.367 55.803 -0.862 0.000 0.840 415 Q CB -0.230 27.708 28.738 -1.334 0.000 0.898 415 Q HN 0.574 nan 8.270 nan 0.000 0.424 416 R N -0.247 120.216 120.500 -0.062 0.000 2.091 416 R HA -0.146 4.193 4.340 -0.002 0.000 0.238 416 R C 2.424 178.832 176.300 0.180 0.000 1.136 416 R CA 1.660 57.791 56.100 0.051 0.000 0.959 416 R CB -0.476 29.844 30.300 0.033 0.000 0.856 416 R HN 0.250 nan 8.270 nan 0.000 0.437 417 S N -0.810 115.026 115.700 0.226 0.000 2.399 417 S HA -0.190 4.279 4.470 -0.002 0.000 0.231 417 S C 1.564 176.478 174.600 0.524 0.000 1.022 417 S CA 1.202 59.606 58.200 0.341 0.000 0.983 417 S CB -0.241 63.147 63.200 0.314 0.000 0.803 417 S HN 0.614 nan 8.310 nan 0.000 0.480 418 Y N 1.106 121.581 120.300 0.292 0.000 2.441 418 Y HA 0.321 4.870 4.550 -0.002 0.000 0.288 418 Y C 0.707 176.788 175.900 0.301 0.000 1.118 418 Y CA 0.457 58.678 58.100 0.201 0.000 1.215 418 Y CB -0.028 38.508 38.460 0.127 0.000 1.118 418 Y HN 0.099 nan 8.280 nan 0.000 0.547 419 D N 2.908 123.529 120.400 0.369 0.000 2.745 419 D HA 0.042 4.681 4.640 -0.002 0.000 0.229 419 D C -0.851 175.667 176.300 0.364 0.000 1.088 419 D CA 0.319 54.527 54.000 0.346 0.000 1.054 419 D CB -0.854 40.100 40.800 0.256 0.000 1.132 419 D HN 0.404 nan 8.370 nan 0.000 0.464 420 W N 0.231 121.469 121.300 -0.104 0.000 3.005 420 W HA 0.421 5.080 4.660 -0.001 0.000 0.343 420 W C -1.651 174.667 176.519 -0.336 0.000 1.243 420 W CA -1.015 56.241 57.345 -0.148 0.000 1.186 420 W CB 0.444 29.893 29.460 -0.018 0.000 1.453 420 W HN -0.159 nan 8.180 nan 0.000 0.575 421 D N 1.497 121.885 120.400 -0.021 0.000 2.471 421 D HA 0.433 5.072 4.640 -0.002 0.000 0.245 421 D C -1.801 174.542 176.300 0.071 0.000 1.116 421 D CA -2.434 51.456 54.000 -0.182 0.000 0.853 421 D CB 2.609 43.330 40.800 -0.132 0.000 1.123 421 D HN -0.176 nan 8.370 nan 0.000 0.540 422 P HA -0.147 nan 4.420 nan 0.000 0.217 422 P C 1.013 178.420 177.300 0.178 0.000 1.151 422 P CA 1.524 64.665 63.100 0.067 0.000 0.849 422 P CB 0.289 31.861 31.700 -0.214 0.000 0.787 423 A N -0.727 122.196 122.820 0.172 0.000 1.972 423 A HA 0.036 4.355 4.320 -0.002 0.000 0.219 423 A C 1.997 179.649 177.584 0.112 0.000 1.169 423 A CA 1.779 53.909 52.037 0.155 0.000 0.635 423 A CB -1.254 17.815 19.000 0.114 0.000 0.810 423 A HN 0.323 nan 8.150 nan 0.000 0.446 424 G N -2.931 105.942 108.800 0.121 0.000 4.144 424 G HA2 0.325 4.284 3.960 -0.002 0.000 0.297 424 G HA3 0.325 4.284 3.960 -0.002 0.000 0.297 424 G C 0.564 175.533 174.900 0.115 0.000 1.090 424 G CA 0.364 45.514 45.100 0.084 0.000 0.870 424 G HN 0.360 nan 8.290 nan 0.000 0.532 425 Y N 0.710 121.051 120.300 0.069 0.000 2.177 425 Y HA 0.350 4.899 4.550 -0.002 0.000 0.291 425 Y C 0.868 176.740 175.900 -0.047 0.000 1.117 425 Y CA 0.306 58.448 58.100 0.069 0.000 1.114 425 Y CB 0.149 38.729 38.460 0.199 0.000 1.017 425 Y HN 0.101 nan 8.280 nan 0.000 0.505 426 L N 3.539 124.654 121.223 -0.180 0.000 2.283 426 L HA 0.407 4.746 4.340 -0.002 0.000 0.287 426 L C -2.593 174.139 176.870 -0.229 0.000 1.073 426 L CA -2.193 52.435 54.840 -0.354 0.000 0.822 426 L CB 0.344 42.215 42.059 -0.314 0.000 1.186 426 L HN -0.011 nan 8.230 nan 0.000 0.436 427 P HA 0.178 nan 4.420 nan 0.000 0.261 427 P C 0.729 177.959 177.300 -0.117 0.000 1.183 427 P CA 0.967 63.975 63.100 -0.153 0.000 0.761 427 P CB 0.567 32.175 31.700 -0.152 0.000 0.785 428 G N 2.154 110.906 108.800 -0.079 0.000 2.212 428 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.266 428 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.266 428 G C 0.433 175.301 174.900 -0.052 0.000 0.978 428 G CA 0.053 45.117 45.100 -0.059 0.000 0.632 428 G HN 0.877 nan 8.290 nan 0.000 0.537 429 A N 0.960 123.743 122.820 -0.063 0.000 2.366 429 A HA 0.686 5.005 4.320 -0.002 0.000 0.272 429 A C -1.593 175.980 177.584 -0.020 0.000 1.135 429 A CA -0.929 51.079 52.037 -0.048 0.000 0.804 429 A CB 0.339 19.297 19.000 -0.071 0.000 1.064 429 A HN 0.176 nan 8.150 nan 0.000 0.499 430 P HA 0.199 nan 4.420 nan 0.000 0.267 430 P C 0.868 178.181 177.300 0.022 0.000 1.205 430 P CA 0.453 63.556 63.100 0.005 0.000 0.765 430 P CB 1.048 32.751 31.700 0.006 0.000 0.828 431 A N 4.167 127.006 122.820 0.032 0.000 1.978 431 A HA -0.208 4.111 4.320 -0.002 0.000 0.220 431 A C 1.706 179.339 177.584 0.080 0.000 1.170 431 A CA 1.887 53.961 52.037 0.061 0.000 0.636 431 A CB -0.949 18.082 19.000 0.052 0.000 0.810 431 A HN 0.666 nan 8.150 nan 0.000 0.448 432 D N -0.094 120.338 120.400 0.053 0.000 2.371 432 D HA 0.105 4.744 4.640 -0.002 0.000 0.221 432 D C 1.443 177.780 176.300 0.061 0.000 0.986 432 D CA 0.999 55.032 54.000 0.056 0.000 0.899 432 D CB -0.197 40.622 40.800 0.032 0.000 0.902 432 D HN 0.398 nan 8.370 nan 0.000 0.530 433 A N 0.546 123.395 122.820 0.048 0.000 2.132 433 A HA 0.186 4.505 4.320 -0.002 0.000 0.213 433 A C 1.155 178.757 177.584 0.030 0.000 1.154 433 A CA -0.155 51.901 52.037 0.032 0.000 0.753 433 A CB 0.058 19.065 19.000 0.013 0.000 0.826 433 A HN 0.132 nan 8.150 nan 0.000 0.469 434 V N 2.262 122.211 119.914 0.058 0.000 2.415 434 V HA 0.072 4.191 4.120 -0.002 0.000 0.267 434 V C 1.180 177.306 176.094 0.053 0.000 1.042 434 V CA -0.234 62.078 62.300 0.019 0.000 1.000 434 V CB 0.391 32.229 31.823 0.025 0.000 1.015 434 V HN 0.429 nan 8.190 nan 0.000 0.478 435 R N 3.318 123.804 120.500 -0.024 0.000 2.161 435 R HA 0.300 4.639 4.340 -0.002 0.000 0.213 435 R C 0.974 177.325 176.300 0.084 0.000 1.055 435 R CA 0.865 57.005 56.100 0.067 0.000 0.996 435 R CB 0.134 30.421 30.300 -0.022 0.000 0.901 435 R HN 0.891 nan 8.270 nan 0.000 0.456 436 G N -0.650 108.030 108.800 -0.201 0.000 2.398 436 G HA2 0.212 4.171 3.960 -0.002 0.000 0.251 436 G HA3 0.212 4.171 3.960 -0.002 0.000 0.251 436 G C -1.376 173.424 174.900 -0.166 0.000 1.277 436 G CA -0.215 44.717 45.100 -0.280 0.000 0.927 436 G HN 0.137 nan 8.290 nan 0.000 0.477 437 V N -2.676 117.284 119.914 0.077 0.000 3.141 437 V HA 0.974 5.093 4.120 -0.002 0.000 0.312 437 V C -0.705 175.617 176.094 0.379 0.000 1.157 437 V CA -0.463 61.946 62.300 0.182 0.000 1.041 437 V CB 1.876 33.762 31.823 0.105 0.000 1.071 437 V HN 1.275 nan 8.190 nan 0.000 0.441 438 E N 0.729 121.161 120.200 0.386 0.000 2.366 438 E HA 0.760 5.109 4.350 -0.002 0.000 0.278 438 E C -1.264 175.557 176.600 0.367 0.000 0.923 438 E CA -0.737 55.914 56.400 0.418 0.000 0.761 438 E CB 2.307 32.274 29.700 0.445 0.000 1.231 438 E HN 1.394 nan 8.360 nan 0.000 0.443 439 A N 4.767 127.758 122.820 0.286 0.000 2.399 439 A HA 0.551 4.870 4.320 -0.002 0.000 0.327 439 A C -2.641 174.961 177.584 0.031 0.000 1.367 439 A CA -1.552 50.605 52.037 0.201 0.000 0.842 439 A CB 0.698 19.813 19.000 0.193 0.000 1.142 439 A HN 0.320 nan 8.150 nan 0.000 0.495 440 P HA 0.404 nan 4.420 nan 0.000 0.285 440 P C -0.791 176.184 177.300 -0.542 0.000 1.259 440 P CA -0.405 62.440 63.100 -0.426 0.000 0.794 440 P CB 1.236 32.565 31.700 -0.620 0.000 0.940 441 L N 4.788 125.629 121.223 -0.637 0.000 2.324 441 L HA 0.480 4.819 4.340 -0.002 0.000 0.274 441 L C -1.447 175.085 176.870 -0.563 0.000 1.012 441 L CA -0.794 53.767 54.840 -0.466 0.000 0.859 441 L CB -0.064 41.779 42.059 -0.359 0.000 1.224 441 L HN 0.305 nan 8.230 nan 0.000 0.429 442 W N 2.770 123.929 121.300 -0.235 0.000 2.251 442 W HA 0.465 5.123 4.660 -0.002 0.000 0.329 442 W C 1.089 177.567 176.519 -0.069 0.000 1.234 442 W CA -0.149 57.078 57.345 -0.198 0.000 1.228 442 W CB 1.239 30.573 29.460 -0.209 0.000 1.135 442 W HN 0.625 nan 8.180 nan 0.000 0.576 443 T N -2.217 112.493 114.554 0.260 0.000 3.266 443 T HA 0.167 4.516 4.350 -0.002 0.000 0.278 443 T C 0.702 175.633 174.700 0.386 0.000 1.010 443 T CA -0.348 61.927 62.100 0.292 0.000 0.909 443 T CB -0.052 69.041 68.868 0.375 0.000 1.122 443 T HN 0.300 nan 8.240 nan 0.000 0.536 444 E N 2.076 122.445 120.200 0.281 0.000 2.160 444 E HA -0.103 4.246 4.350 -0.002 0.000 0.195 444 E C 2.148 178.932 176.600 0.307 0.000 0.991 444 E CA 1.936 58.479 56.400 0.238 0.000 0.810 444 E CB -0.137 29.656 29.700 0.155 0.000 0.742 444 E HN 0.786 nan 8.360 nan 0.000 0.466 445 T N -2.565 112.134 114.554 0.240 0.000 3.054 445 T HA 0.256 4.605 4.350 -0.002 0.000 0.255 445 T C 0.294 175.040 174.700 0.077 0.000 1.035 445 T CA -0.304 61.895 62.100 0.165 0.000 0.941 445 T CB 0.031 68.978 68.868 0.130 0.000 1.026 445 T HN -0.100 nan 8.240 nan 0.000 0.533 446 L N 2.263 123.532 121.223 0.076 0.000 2.325 446 L HA 0.565 4.904 4.340 -0.002 0.000 0.281 446 L C 0.805 177.578 176.870 -0.161 0.000 1.004 446 L CA -0.756 54.095 54.840 0.018 0.000 0.823 446 L CB 1.977 44.103 42.059 0.111 0.000 1.236 446 L HN 0.192 nan 8.230 nan 0.000 0.415 447 S N -0.791 114.750 115.700 -0.265 0.000 2.578 447 S HA 0.194 4.663 4.470 -0.002 0.000 0.228 447 S C -0.093 174.449 174.600 -0.097 0.000 1.022 447 S CA -0.347 57.603 58.200 -0.417 0.000 0.967 447 S CB -0.110 62.773 63.200 -0.529 0.000 0.914 447 S HN 0.763 nan 8.310 nan 0.000 0.515 448 D N -0.560 119.923 120.400 0.138 0.000 2.596 448 D HA 0.519 5.158 4.640 -0.002 0.000 0.234 448 D C -2.698 173.777 176.300 0.291 0.000 1.181 448 D CA -1.912 52.219 54.000 0.218 0.000 0.856 448 D CB 0.961 41.806 40.800 0.075 0.000 1.498 448 D HN -0.256 nan 8.370 nan 0.000 0.446 449 P HA -0.149 nan 4.420 nan 0.000 0.217 449 P C 0.444 177.806 177.300 0.104 0.000 1.151 449 P CA 1.182 64.363 63.100 0.135 0.000 0.849 449 P CB 0.137 31.912 31.700 0.125 0.000 0.787 450 D N -1.009 119.450 120.400 0.099 0.000 2.144 450 D HA -0.138 4.501 4.640 -0.002 0.000 0.200 450 D C 2.037 178.412 176.300 0.125 0.000 0.978 450 D CA 1.033 55.089 54.000 0.093 0.000 0.833 450 D CB -0.469 40.367 40.800 0.060 0.000 0.961 450 D HN 0.348 nan 8.370 nan 0.000 0.470 451 Q N 0.064 119.931 119.800 0.112 0.000 2.119 451 Q HA -0.013 4.326 4.340 -0.002 0.000 0.201 451 Q C 2.506 178.605 176.000 0.165 0.000 0.972 451 Q CA 0.502 56.386 55.803 0.135 0.000 0.847 451 Q CB 0.028 28.819 28.738 0.087 0.000 0.903 451 Q HN 0.315 nan 8.270 nan 0.000 0.433 452 L N 0.875 122.154 121.223 0.093 0.000 2.046 452 L HA -0.229 4.110 4.340 -0.002 0.000 0.208 452 L C 1.868 178.854 176.870 0.193 0.000 1.077 452 L CA 1.024 55.882 54.840 0.030 0.000 0.747 452 L CB -0.517 41.437 42.059 -0.175 0.000 0.896 452 L HN 0.209 nan 8.230 nan 0.000 0.432 453 D N -0.654 119.892 120.400 0.244 0.000 2.104 453 D HA -0.251 4.388 4.640 -0.002 0.000 0.194 453 D C 1.944 178.470 176.300 0.378 0.000 0.994 453 D CA 1.386 55.590 54.000 0.341 0.000 0.830 453 D CB -0.288 40.608 40.800 0.160 0.000 0.959 453 D HN 0.309 nan 8.370 nan 0.000 0.452 454 Y N 0.637 121.057 120.300 0.200 0.000 2.256 454 Y HA -0.199 4.351 4.550 -0.002 0.000 0.288 454 Y C 2.047 178.141 175.900 0.323 0.000 1.155 454 Y CA 1.381 59.617 58.100 0.227 0.000 1.203 454 Y CB 0.026 38.580 38.460 0.156 0.000 0.980 454 Y HN -0.127 nan 8.280 nan 0.000 0.530 455 M N -1.074 118.673 119.600 0.246 0.000 2.486 455 M HA 0.153 4.632 4.480 -0.002 0.000 0.264 455 M C 2.299 178.661 176.300 0.103 0.000 1.125 455 M CA 1.065 56.434 55.300 0.115 0.000 1.144 455 M CB -1.328 31.327 32.600 0.091 0.000 1.353 455 M HN 0.379 nan 8.290 nan 0.000 0.466 456 A N -0.264 122.644 122.820 0.148 0.000 1.930 456 A HA 0.085 4.404 4.320 -0.002 0.000 0.215 456 A C 0.592 178.086 177.584 -0.150 0.000 1.176 456 A CA 0.669 52.721 52.037 0.025 0.000 0.632 456 A CB -0.214 18.843 19.000 0.095 0.000 0.819 456 A HN 0.287 nan 8.150 nan 0.000 0.445 457 F N -0.772 119.183 119.950 0.008 0.000 2.422 457 F HA 0.428 4.954 4.527 -0.002 0.000 0.333 457 F C -1.633 174.230 175.800 0.105 0.000 1.095 457 F CA -2.179 55.751 58.000 -0.116 0.000 1.038 457 F CB 1.571 40.258 39.000 -0.522 0.000 1.156 457 F HN -0.043 nan 8.300 nan 0.000 0.483 458 P HA 0.132 nan 4.420 nan 0.000 0.261 458 P C 0.612 178.104 177.300 0.320 0.000 1.352 458 P CA 0.357 63.684 63.100 0.379 0.000 0.891 458 P CB 0.209 32.387 31.700 0.797 0.000 1.383 459 R N -0.625 120.035 120.500 0.268 0.000 2.193 459 R HA 0.025 4.364 4.340 -0.002 0.000 0.213 459 R C 2.114 178.484 176.300 0.118 0.000 1.055 459 R CA 0.321 56.575 56.100 0.256 0.000 0.995 459 R CB -0.752 29.716 30.300 0.281 0.000 0.893 459 R HN 0.134 nan 8.270 nan 0.000 0.459 460 L N 1.916 123.079 121.223 -0.100 0.000 2.013 460 L HA -0.116 4.223 4.340 -0.002 0.000 0.212 460 L C -1.010 175.807 176.870 -0.088 0.000 1.073 460 L CA 2.079 56.826 54.840 -0.155 0.000 0.753 460 L CB -0.831 40.889 42.059 -0.565 0.000 0.890 460 L HN 0.014 nan 8.230 nan 0.000 0.432 461 P HA -0.092 nan 4.420 nan 0.000 0.218 461 P C 1.593 178.896 177.300 0.006 0.000 1.149 461 P CA 1.688 64.522 63.100 -0.444 0.000 0.817 461 P CB -0.373 31.039 31.700 -0.479 0.000 0.785 462 G N -0.227 108.678 108.800 0.176 0.000 2.418 462 G HA2 -0.223 3.735 3.960 -0.002 0.000 0.217 462 G HA3 -0.223 3.735 3.960 -0.002 0.000 0.217 462 G C 1.565 176.565 174.900 0.167 0.000 1.158 462 G CA 0.753 45.991 45.100 0.231 0.000 0.771 462 G HN 0.160 nan 8.290 nan 0.000 0.545 463 V N 1.444 121.462 119.914 0.174 0.000 2.515 463 V HA -0.062 4.057 4.120 -0.002 0.000 0.250 463 V C 3.256 179.367 176.094 0.029 0.000 1.058 463 V CA 1.745 64.138 62.300 0.155 0.000 1.064 463 V CB -0.701 31.301 31.823 0.298 0.000 0.675 463 V HN 0.470 nan 8.190 nan 0.000 0.461 464 A N 0.100 122.863 122.820 -0.095 0.000 1.933 464 A HA -0.263 4.056 4.320 -0.002 0.000 0.218 464 A C 2.273 179.810 177.584 -0.078 0.000 1.175 464 A CA 1.949 53.748 52.037 -0.397 0.000 0.628 464 A CB -0.445 18.261 19.000 -0.489 0.000 0.814 464 A HN 0.627 nan 8.150 nan 0.000 0.444 465 E N 0.037 120.252 120.200 0.025 0.000 2.077 465 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 465 E C 1.865 178.516 176.600 0.084 0.000 0.989 465 E CA 1.108 57.576 56.400 0.114 0.000 0.800 465 E CB -0.270 29.524 29.700 0.158 0.000 0.746 465 E HN 0.610 nan 8.360 nan 0.000 0.452 466 L N -0.033 121.172 121.223 -0.030 0.000 2.079 466 L HA -0.117 4.222 4.340 -0.002 0.000 0.210 466 L C 2.544 179.424 176.870 0.017 0.000 1.081 466 L CA 1.226 55.977 54.840 -0.147 0.000 0.752 466 L CB -0.534 41.268 42.059 -0.428 0.000 0.896 466 L HN 0.338 nan 8.230 nan 0.000 0.433 467 G N -1.464 107.379 108.800 0.071 0.000 2.464 467 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.217 467 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.217 467 G C 1.341 176.397 174.900 0.260 0.000 1.138 467 G CA -0.040 45.184 45.100 0.208 0.000 0.793 467 G HN 0.422 nan 8.290 nan 0.000 0.539 468 W N 1.428 122.735 121.300 0.011 0.000 2.678 468 W HA 0.319 4.978 4.660 -0.001 0.000 0.282 468 W C 0.164 176.669 176.519 -0.023 0.000 1.137 468 W CA 0.400 57.735 57.345 -0.016 0.000 1.515 468 W CB -0.207 29.221 29.460 -0.053 0.000 1.101 468 W HN 0.006 nan 8.180 nan 0.000 0.564 469 S N 2.104 117.994 115.700 0.316 0.000 2.579 469 S HA 0.170 4.639 4.470 -0.002 0.000 0.275 469 S C -2.343 172.277 174.600 0.033 0.000 1.345 469 S CA -0.824 57.505 58.200 0.216 0.000 1.031 469 S CB 0.647 63.989 63.200 0.236 0.000 0.892 469 S HN -0.090 nan 8.310 nan 0.000 0.529 470 P HA 0.202 nan 4.420 nan 0.000 0.271 470 P C 0.153 177.453 177.300 -0.001 0.000 1.218 470 P CA -0.209 62.867 63.100 -0.039 0.000 0.780 470 P CB 0.448 32.134 31.700 -0.023 0.000 0.901 471 A N 2.726 125.525 122.820 -0.035 0.000 1.978 471 A HA -0.203 4.116 4.320 -0.002 0.000 0.220 471 A C 2.089 179.697 177.584 0.040 0.000 1.170 471 A CA 2.288 54.317 52.037 -0.014 0.000 0.636 471 A CB -1.704 17.267 19.000 -0.048 0.000 0.810 471 A HN 0.616 nan 8.150 nan 0.000 0.448 472 S N -0.296 115.421 115.700 0.028 0.000 2.442 472 S HA -0.151 4.318 4.470 -0.002 0.000 0.236 472 S C 1.705 176.350 174.600 0.074 0.000 1.007 472 S CA 1.820 60.046 58.200 0.044 0.000 0.965 472 S CB -1.168 62.046 63.200 0.023 0.000 0.773 472 S HN 0.838 nan 8.310 nan 0.000 0.504 473 T N -2.101 112.507 114.554 0.090 0.000 3.081 473 T HA 0.087 4.435 4.350 -0.002 0.000 0.250 473 T C 0.669 175.461 174.700 0.153 0.000 1.100 473 T CA -0.234 61.931 62.100 0.108 0.000 1.038 473 T CB -0.673 68.260 68.868 0.108 0.000 0.962 473 T HN 0.570 nan 8.240 nan 0.000 0.516 474 H N 1.816 120.929 119.070 0.071 0.000 2.899 474 H HA 0.409 4.964 4.556 -0.002 0.000 0.303 474 H C -1.142 174.277 175.328 0.152 0.000 1.042 474 H CA 0.669 56.770 56.048 0.087 0.000 1.479 474 H CB 0.294 30.016 29.762 -0.067 0.000 1.493 474 H HN 0.426 nan 8.280 nan 0.000 0.534 475 D N 5.342 125.733 120.400 -0.015 0.000 2.614 475 D HA -0.032 4.607 4.640 -0.002 0.000 0.203 475 D C 0.605 177.030 176.300 0.209 0.000 1.312 475 D CA -0.620 53.462 54.000 0.136 0.000 0.889 475 D CB 0.000 40.870 40.800 0.117 0.000 1.615 475 D HN 0.613 nan 8.370 nan 0.000 0.567 476 W N 4.181 125.576 121.300 0.158 0.000 2.335 476 W HA -0.177 4.482 4.660 -0.002 0.000 0.311 476 W C 0.575 177.132 176.519 0.063 0.000 1.213 476 W CA 1.489 58.932 57.345 0.164 0.000 1.274 476 W CB 0.127 29.709 29.460 0.203 0.000 1.148 476 W HN 0.483 nan 8.180 nan 0.000 0.498 477 D N 0.035 120.359 120.400 -0.126 0.000 2.149 477 D HA -0.195 4.444 4.640 -0.002 0.000 0.198 477 D C 2.193 178.300 176.300 -0.321 0.000 0.990 477 D CA 2.879 56.717 54.000 -0.270 0.000 0.839 477 D CB -0.604 40.169 40.800 -0.045 0.000 0.948 477 D HN 0.319 nan 8.370 nan 0.000 0.460 478 T N -2.301 112.132 114.554 -0.203 0.000 3.009 478 T HA -0.102 4.247 4.350 -0.002 0.000 0.258 478 T C 2.026 176.564 174.700 -0.269 0.000 1.063 478 T CA 0.226 62.211 62.100 -0.191 0.000 1.139 478 T CB -0.593 68.227 68.868 -0.081 0.000 0.890 478 T HN 0.102 nan 8.240 nan 0.000 0.471 479 Y N 3.823 123.876 120.300 -0.412 0.000 2.181 479 Y HA -0.074 4.475 4.550 -0.002 0.000 0.288 479 Y C 2.387 177.880 175.900 -0.678 0.000 1.146 479 Y CA 1.786 59.574 58.100 -0.521 0.000 1.164 479 Y CB -0.337 37.678 38.460 -0.741 0.000 0.982 479 Y HN 0.298 nan 8.280 nan 0.000 0.515 480 K N -0.792 118.946 120.400 -1.103 0.000 2.281 480 K HA -0.119 4.200 4.320 -0.002 0.000 0.203 480 K C 1.663 177.762 176.600 -0.836 0.000 1.046 480 K CA 1.740 57.295 56.287 -1.221 0.000 0.938 480 K CB -0.783 30.811 32.500 -1.510 0.000 0.737 480 K HN 0.295 nan 8.250 nan 0.000 0.458 481 V N 1.614 121.146 119.914 -0.636 0.000 2.379 481 V HA -0.114 4.005 4.120 -0.002 0.000 0.245 481 V C 2.421 178.253 176.094 -0.438 0.000 1.044 481 V CA 1.532 63.563 62.300 -0.448 0.000 1.036 481 V CB -0.488 31.147 31.823 -0.314 0.000 0.664 481 V HN 0.351 nan 8.190 nan 0.000 0.453 482 R N -0.527 119.675 120.500 -0.496 0.000 2.115 482 R HA -0.082 4.256 4.340 -0.002 0.000 0.230 482 R C 2.181 178.162 176.300 -0.532 0.000 1.111 482 R CA 1.119 56.955 56.100 -0.440 0.000 0.976 482 R CB -0.368 29.706 30.300 -0.377 0.000 0.870 482 R HN 0.351 nan 8.270 nan 0.000 0.445 483 L N 0.562 121.323 121.223 -0.770 0.000 2.072 483 L HA 0.027 4.366 4.340 -0.002 0.000 0.205 483 L C 2.209 178.804 176.870 -0.459 0.000 1.079 483 L CA 1.610 56.071 54.840 -0.632 0.000 0.752 483 L CB -0.511 41.093 42.059 -0.758 0.000 0.906 483 L HN 0.076 nan 8.230 nan 0.000 0.436 484 A N -0.415 122.071 122.820 -0.557 0.000 1.978 484 A HA -0.118 4.201 4.320 -0.002 0.000 0.220 484 A C 2.396 179.905 177.584 -0.124 0.000 1.170 484 A CA 1.565 53.357 52.037 -0.408 0.000 0.636 484 A CB -1.046 17.685 19.000 -0.448 0.000 0.810 484 A HN 0.535 nan 8.150 nan 0.000 0.448 485 A N -1.016 121.670 122.820 -0.224 0.000 2.070 485 A HA -0.124 4.195 4.320 -0.002 0.000 0.220 485 A C 1.945 179.424 177.584 -0.175 0.000 1.159 485 A CA 1.416 53.363 52.037 -0.151 0.000 0.656 485 A CB -0.314 18.582 19.000 -0.173 0.000 0.800 485 A HN 0.511 nan 8.150 nan 0.000 0.453 486 Q N -0.388 119.150 119.800 -0.437 0.000 2.369 486 Q HA 0.028 4.367 4.340 -0.002 0.000 0.206 486 Q C 2.258 177.734 176.000 -0.874 0.000 0.963 486 Q CA 1.030 56.305 55.803 -0.880 0.000 0.894 486 Q CB -0.810 26.926 28.738 -1.670 0.000 0.965 486 Q HN 0.657 nan 8.270 nan 0.000 0.475 487 A N 2.792 125.354 122.820 -0.430 0.000 1.869 487 A HA -0.192 4.127 4.320 -0.002 0.000 0.218 487 A C -0.221 177.322 177.584 -0.070 0.000 1.203 487 A CA 2.012 53.922 52.037 -0.212 0.000 0.638 487 A CB -1.741 17.371 19.000 0.186 0.000 0.831 487 A HN 0.322 nan 8.150 nan 0.000 0.450 488 P HA -0.154 nan 4.420 nan 0.000 0.220 488 P C 0.918 178.140 177.300 -0.130 0.000 1.148 488 P CA 1.298 64.353 63.100 -0.076 0.000 0.803 488 P CB -0.248 31.366 31.700 -0.145 0.000 0.782 489 Y N -1.336 118.846 120.300 -0.197 0.000 2.184 489 Y HA -0.106 4.443 4.550 -0.002 0.000 0.290 489 Y C 2.705 178.592 175.900 -0.021 0.000 1.129 489 Y CA 1.100 59.109 58.100 -0.151 0.000 1.144 489 Y CB -1.325 36.980 38.460 -0.259 0.000 0.995 489 Y HN -0.071 nan 8.280 nan 0.000 0.513 490 W N 0.769 122.085 121.300 0.026 0.000 2.363 490 W HA -0.111 4.548 4.660 -0.002 0.000 0.296 490 W C 2.143 178.661 176.519 -0.002 0.000 1.212 490 W CA 1.067 58.356 57.345 -0.093 0.000 1.260 490 W CB -1.147 28.102 29.460 -0.352 0.000 1.131 490 W HN 0.265 nan 8.180 nan 0.000 0.530 491 E N 0.164 120.518 120.200 0.258 0.000 2.051 491 E HA -0.155 4.194 4.350 -0.002 0.000 0.192 491 E C 2.371 179.029 176.600 0.096 0.000 0.991 491 E CA 1.676 58.185 56.400 0.182 0.000 0.799 491 E CB -0.455 29.327 29.700 0.136 0.000 0.748 491 E HN 0.102 nan 8.360 nan 0.000 0.449 492 A N 1.064 123.917 122.820 0.055 0.000 1.969 492 A HA -0.026 4.293 4.320 -0.002 0.000 0.218 492 A C 2.246 179.856 177.584 0.042 0.000 1.169 492 A CA 1.484 53.533 52.037 0.020 0.000 0.635 492 A CB -0.343 18.638 19.000 -0.032 0.000 0.810 492 A HN 0.275 nan 8.150 nan 0.000 0.445 493 A N -1.759 121.108 122.820 0.079 0.000 2.208 493 A HA 0.413 4.732 4.320 -0.002 0.000 0.209 493 A C 1.722 179.337 177.584 0.052 0.000 1.161 493 A CA 1.155 53.235 52.037 0.072 0.000 0.782 493 A CB -0.845 18.222 19.000 0.111 0.000 0.816 493 A HN 1.876 nan 8.150 nan 0.000 0.477 494 G N -0.584 108.253 108.800 0.063 0.000 2.182 494 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.248 494 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.248 494 G C -0.049 174.867 174.900 0.027 0.000 1.042 494 G CA 0.271 45.399 45.100 0.046 0.000 0.775 494 G HN 0.487 nan 8.290 nan 0.000 0.501 495 I N 1.095 121.677 120.570 0.020 0.000 2.307 495 I HA 0.236 4.405 4.170 -0.002 0.000 0.289 495 I C 0.265 176.387 176.117 0.008 0.000 1.021 495 I CA -0.763 60.463 61.300 -0.124 0.000 1.224 495 I CB 1.021 38.742 38.000 -0.464 0.000 1.376 495 I HN 0.078 nan 8.210 nan 0.000 0.470 496 D N 7.120 127.546 120.400 0.042 0.000 2.372 496 D HA 0.394 5.033 4.640 -0.002 0.000 0.243 496 D C -0.839 175.591 176.300 0.217 0.000 1.121 496 D CA 0.469 54.551 54.000 0.138 0.000 0.898 496 D CB 0.634 41.512 40.800 0.130 0.000 1.202 496 D HN 0.263 nan 8.370 nan 0.000 0.428 497 F N 1.106 121.065 119.950 0.016 0.000 2.668 497 F HA 0.364 4.890 4.527 -0.001 0.000 0.309 497 F C -1.750 174.032 175.800 -0.029 0.000 1.117 497 F CA -1.582 56.392 58.000 -0.044 0.000 0.951 497 F CB 0.495 39.379 39.000 -0.194 0.000 1.323 497 F HN 0.214 nan 8.300 nan 0.000 0.451 498 Y N 2.817 122.926 120.300 -0.320 0.000 2.436 498 Y HA 0.469 5.018 4.550 -0.002 0.000 0.343 498 Y C 0.289 176.012 175.900 -0.296 0.000 1.008 498 Y CA -0.787 57.007 58.100 -0.511 0.000 1.241 498 Y CB 0.776 38.581 38.460 -1.093 0.000 1.153 498 Y HN 0.662 nan 8.280 nan 0.000 0.521 499 R N 4.850 124.873 120.500 -0.795 0.000 3.710 499 R HA 0.081 4.420 4.340 -0.002 0.000 0.201 499 R C 0.374 176.401 176.300 -0.456 0.000 1.641 499 R CA -0.123 55.543 56.100 -0.722 0.000 1.390 499 R CB -0.140 29.735 30.300 -0.708 0.000 1.341 499 R HN 0.653 nan 8.270 nan 0.000 0.728 500 S N 2.569 118.021 115.700 -0.413 0.000 2.552 500 S HA 0.042 4.511 4.470 -0.002 0.000 0.289 500 S C -0.925 173.745 174.600 0.117 0.000 1.304 500 S CA -1.272 56.706 58.200 -0.370 0.000 1.063 500 S CB 0.670 63.922 63.200 0.087 0.000 0.848 500 S HN 0.385 nan 8.310 nan 0.000 0.499 501 P HA -0.067 nan 4.420 nan 0.000 0.233 501 P C 0.545 177.902 177.300 0.094 0.000 1.167 501 P CA 0.842 64.001 63.100 0.099 0.000 0.770 501 P CB 0.075 31.830 31.700 0.090 0.000 0.837 502 Q N -0.486 119.394 119.800 0.134 0.000 2.432 502 Q HA 0.083 4.422 4.340 -0.002 0.000 0.205 502 Q C 0.371 176.459 176.000 0.147 0.000 0.945 502 Q CA 0.445 56.372 55.803 0.205 0.000 0.924 502 Q CB 0.251 29.168 28.738 0.297 0.000 1.016 502 Q HN 0.148 nan 8.270 nan 0.000 0.503 503 V N 3.146 122.985 119.914 -0.126 0.000 2.417 503 V HA 0.199 4.318 4.120 -0.002 0.000 0.291 503 V C -2.137 173.497 176.094 -0.767 0.000 1.024 503 V CA -1.767 60.169 62.300 -0.606 0.000 0.861 503 V CB 1.600 32.699 31.823 -1.207 0.000 0.985 503 V HN 0.034 nan 8.190 nan 0.000 0.436 504 P HA 0.062 nan 4.420 nan 0.000 0.226 504 P C -0.275 176.864 177.300 -0.269 0.000 1.783 504 P CA -0.497 62.412 63.100 -0.319 0.000 0.980 504 P CB -0.314 31.246 31.700 -0.233 0.000 1.967 505 W N 1.046 122.332 121.300 -0.023 0.000 2.560 505 W HA -0.078 4.581 4.660 -0.001 0.000 0.335 505 W C 1.087 177.592 176.519 -0.023 0.000 1.147 505 W CA 0.097 57.439 57.345 -0.005 0.000 1.277 505 W CB -0.498 29.006 29.460 0.074 0.000 1.152 505 W HN 0.110 nan 8.180 nan 0.000 0.561 506 T N 0.000 114.682 114.554 0.213 0.000 3.816 506 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 506 T CA 0.000 62.157 62.100 0.095 0.000 1.349 506 T CB 0.000 68.885 68.868 0.029 0.000 0.612 506 T HN 0.000 nan 8.240 nan 0.000 0.658