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 2q3e_1_H DATA FIRST_RESID 2 DATA SEQUENCE FEIKKICCIG AGYVGGPTCS VIAHMCPEIR VTVVDVNESR INAWNSPTLP DATA SEQUENCE IYEPGLKEVV ESCRGKNLFF STNIDDAIKE ADLVFISVNT PTKTYGMGKG DATA SEQUENCE RAADLKYIEA CARRIVQNSN GYKIVTEKST VPVRAAESIR RIFDANTKPN DATA SEQUENCE LNLQVLSNPE FLAEGTAIKD LKNPDRVLIG GDETPEGQRA VQALCAVYEH DATA SEQUENCE WVPREKILTT NTWSSELSKL AANAFLAQRI SSINSISALC EATGADVEEV DATA SEQUENCE ATAIGMDQRI GNKFLKASVG FGGSCFQKDV LNLVYLCEAL NLPEVARYWQ DATA SEQUENCE QVIDMNDYQR RRFASRIIDS LFNTVTDKKI AILGFAFKKD TGDTRESSSI DATA SEQUENCE YISKYLMDEG AHLHIYDPKV PREQIVVDLS HXXXXXXDQV SRLVTISKDP DATA SEQUENCE YEACDGAHAV VICTEWDMFK ELDYERIHKK MLKPAFIFDG RRVLDGLHNE DATA SEQUENCE LQTIGFQIET IGKKV 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 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.802 175.800 0.003 0.000 0.967 2 F CA 0.000 57.973 58.000 -0.046 0.000 1.383 2 F CB 0.000 38.959 39.000 -0.069 0.000 1.145 3 E N 6.680 126.395 120.200 -0.808 0.000 2.191 3 E HA 0.477 4.826 4.350 -0.002 0.000 0.263 3 E C -1.124 175.025 176.600 -0.752 0.000 0.881 3 E CA -0.695 55.383 56.400 -0.537 0.000 0.757 3 E CB 1.326 30.852 29.700 -0.290 0.000 1.147 3 E HN 0.661 nan 8.360 nan 0.000 0.414 4 I N 4.125 124.472 120.570 -0.372 0.000 2.379 4 I HA 0.017 4.186 4.170 -0.002 0.000 0.290 4 I C 0.989 177.020 176.117 -0.144 0.000 1.063 4 I CA 0.079 61.263 61.300 -0.194 0.000 1.351 4 I CB 0.783 38.775 38.000 -0.013 0.000 1.410 4 I HN 0.369 nan 8.210 nan 0.000 0.505 5 K N 4.158 124.481 120.400 -0.128 0.000 2.399 5 K HA 0.251 4.570 4.320 -0.002 0.000 0.196 5 K C 0.258 176.831 176.600 -0.045 0.000 1.103 5 K CA 0.219 56.456 56.287 -0.084 0.000 0.986 5 K CB 0.486 32.934 32.500 -0.087 0.000 0.952 5 K HN 0.512 nan 8.250 nan 0.000 0.541 6 K N 0.575 120.960 120.400 -0.025 0.000 2.507 6 K HA 0.527 4.845 4.320 -0.002 0.000 0.252 6 K C -1.086 175.512 176.600 -0.005 0.000 0.943 6 K CA -0.331 55.950 56.287 -0.009 0.000 0.808 6 K CB 2.061 34.558 32.500 -0.005 0.000 1.142 6 K HN 0.025 nan 8.250 nan 0.000 0.426 7 I N 1.968 122.537 120.570 -0.002 0.000 2.474 7 I HA 0.315 4.484 4.170 -0.002 0.000 0.294 7 I C -0.503 175.626 176.117 0.020 0.000 1.005 7 I CA -1.060 60.244 61.300 0.007 0.000 1.113 7 I CB 1.811 39.844 38.000 0.056 0.000 1.289 7 I HN 0.616 nan 8.210 nan 0.000 0.436 8 C N 6.458 125.769 119.300 0.019 0.000 2.379 8 C HA 0.638 5.096 4.460 -0.002 0.000 0.323 8 C C -0.197 174.858 174.990 0.108 0.000 1.262 8 C CA -0.582 58.457 59.018 0.035 0.000 1.581 8 C CB 0.398 28.144 27.740 0.010 0.000 2.221 8 C HN 0.946 nan 8.230 nan 0.000 0.497 9 C N 8.192 127.557 119.300 0.109 0.000 2.319 9 C HA 0.628 5.087 4.460 -0.002 0.000 0.323 9 C C -0.208 174.832 174.990 0.082 0.000 1.277 9 C CA -0.681 58.430 59.018 0.155 0.000 1.517 9 C CB -0.771 27.032 27.740 0.106 0.000 2.206 9 C HN 0.834 nan 8.230 nan 0.000 0.486 10 I N 6.364 126.996 120.570 0.104 0.000 2.301 10 I HA 0.528 4.697 4.170 -0.002 0.000 0.292 10 I C 0.859 177.023 176.117 0.078 0.000 1.046 10 I CA 0.671 62.021 61.300 0.083 0.000 1.282 10 I CB 0.552 38.606 38.000 0.091 0.000 1.409 10 I HN 1.059 nan 8.210 nan 0.000 0.484 11 G N 4.711 113.550 108.800 0.064 0.000 3.199 11 G HA2 0.124 4.083 3.960 -0.002 0.000 0.680 11 G HA3 0.124 4.083 3.960 -0.002 0.000 0.680 11 G C -0.374 174.557 174.900 0.053 0.000 1.197 11 G CA -0.395 44.741 45.100 0.060 0.000 1.143 11 G HN 0.917 nan 8.290 nan 0.000 0.492 12 A N 1.639 124.510 122.820 0.085 0.000 3.293 12 A HA 0.804 5.123 4.320 -0.002 0.000 0.282 12 A C 1.257 178.993 177.584 0.254 0.000 1.394 12 A CA 0.981 53.067 52.037 0.081 0.000 1.118 12 A CB -0.126 18.927 19.000 0.087 0.000 1.133 12 A HN 1.915 nan 8.150 nan 0.000 0.627 13 G N -1.212 107.698 108.800 0.183 0.000 2.782 13 G HA2 0.389 4.348 3.960 -0.002 0.000 0.201 13 G HA3 0.389 4.348 3.960 -0.002 0.000 0.201 13 G C 0.442 175.471 174.900 0.215 0.000 1.374 13 G CA -0.330 44.899 45.100 0.215 0.000 1.039 13 G HN 0.321 nan 8.290 nan 0.000 0.576 14 Y N -1.116 119.286 120.300 0.171 0.000 2.403 14 Y HA -0.060 4.489 4.550 -0.002 0.000 0.291 14 Y C 2.707 178.667 175.900 0.100 0.000 1.143 14 Y CA 0.882 59.071 58.100 0.147 0.000 1.257 14 Y CB -0.049 38.470 38.460 0.098 0.000 0.984 14 Y HN 0.060 nan 8.280 nan 0.000 0.550 15 V N -1.664 118.364 119.914 0.191 0.000 2.490 15 V HA -0.017 4.102 4.120 -0.002 0.000 0.238 15 V C 2.438 178.535 176.094 0.006 0.000 1.056 15 V CA 1.467 63.813 62.300 0.077 0.000 1.075 15 V CB -1.050 30.792 31.823 0.032 0.000 0.746 15 V HN 0.390 nan 8.190 nan 0.000 0.479 16 G N 0.321 109.119 108.800 -0.003 0.000 2.421 16 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.216 16 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.216 16 G C 1.601 176.409 174.900 -0.154 0.000 1.171 16 G CA 1.130 46.185 45.100 -0.075 0.000 0.775 16 G HN 0.570 nan 8.290 nan 0.000 0.543 17 G N 1.700 110.384 108.800 -0.195 0.000 2.511 17 G HA2 -0.097 3.862 3.960 -0.002 0.000 0.216 17 G HA3 -0.097 3.862 3.960 -0.002 0.000 0.216 17 G C 0.104 174.868 174.900 -0.228 0.000 1.218 17 G CA 1.371 46.171 45.100 -0.499 0.000 0.788 17 G HN 0.406 nan 8.290 nan 0.000 0.560 18 P HA -0.119 nan 4.420 nan 0.000 0.215 18 P C 2.402 179.677 177.300 -0.041 0.000 1.157 18 P CA 2.665 65.770 63.100 0.009 0.000 0.868 18 P CB -0.479 31.266 31.700 0.074 0.000 0.788 19 T N -3.283 111.236 114.554 -0.058 0.000 2.684 19 T HA -0.208 4.140 4.350 -0.002 0.000 0.267 19 T C 1.995 176.627 174.700 -0.114 0.000 1.036 19 T CA 1.640 63.697 62.100 -0.071 0.000 1.148 19 T CB -1.703 67.080 68.868 -0.142 0.000 0.863 19 T HN 0.066 nan 8.240 nan 0.000 0.436 20 C N 1.503 120.704 119.300 -0.165 0.000 2.446 20 C HA 0.033 4.492 4.460 -0.002 0.000 0.277 20 C C 3.423 178.307 174.990 -0.176 0.000 1.275 20 C CA 0.922 59.837 59.018 -0.173 0.000 1.727 20 C CB -1.409 26.199 27.740 -0.220 0.000 2.010 20 C HN 0.638 nan 8.230 nan 0.000 0.486 21 S N 0.820 116.422 115.700 -0.162 0.000 2.370 21 S HA -0.160 4.309 4.470 -0.002 0.000 0.226 21 S C 1.877 176.399 174.600 -0.130 0.000 1.033 21 S CA 1.645 59.771 58.200 -0.123 0.000 1.011 21 S CB -0.366 62.803 63.200 -0.052 0.000 0.852 21 S HN 0.505 nan 8.310 nan 0.000 0.457 22 V N 1.899 121.724 119.914 -0.148 0.000 2.358 22 V HA -0.129 3.990 4.120 -0.002 0.000 0.246 22 V C 2.062 177.905 176.094 -0.418 0.000 1.047 22 V CA 1.373 63.531 62.300 -0.236 0.000 1.035 22 V CB -0.652 31.056 31.823 -0.191 0.000 0.658 22 V HN 0.432 nan 8.190 nan 0.000 0.452 23 I N 0.606 120.980 120.570 -0.326 0.000 2.151 23 I HA -0.313 3.855 4.170 -0.002 0.000 0.243 23 I C 2.682 178.628 176.117 -0.284 0.000 1.080 23 I CA 1.782 62.886 61.300 -0.326 0.000 1.339 23 I CB -0.599 37.347 38.000 -0.090 0.000 1.039 23 I HN 0.308 nan 8.210 nan 0.000 0.409 24 A N -0.141 122.560 122.820 -0.198 0.000 1.902 24 A HA -0.312 4.006 4.320 -0.002 0.000 0.217 24 A C 2.182 179.676 177.584 -0.149 0.000 1.181 24 A CA 2.189 54.128 52.037 -0.163 0.000 0.623 24 A CB -1.016 17.890 19.000 -0.156 0.000 0.818 24 A HN 0.552 nan 8.150 nan 0.000 0.443 25 H N -0.957 117.967 119.070 -0.243 0.000 2.353 25 H HA -0.026 4.529 4.556 -0.002 0.000 0.300 25 H C 1.754 176.942 175.328 -0.233 0.000 1.090 25 H CA 2.075 57.995 56.048 -0.214 0.000 1.327 25 H CB -0.058 29.579 29.762 -0.208 0.000 1.383 25 H HN 0.307 nan 8.280 nan 0.000 0.508 26 M N -0.610 118.769 119.600 -0.369 0.000 2.541 26 M HA 0.096 4.575 4.480 -0.002 0.000 0.252 26 M C 0.172 176.356 176.300 -0.192 0.000 1.125 26 M CA 0.293 55.368 55.300 -0.375 0.000 1.091 26 M CB -0.318 31.820 32.600 -0.769 0.000 1.420 26 M HN 0.281 nan 8.290 nan 0.000 0.486 27 C N 2.119 121.281 119.300 -0.230 0.000 3.002 27 C HA 0.295 4.753 4.460 -0.002 0.000 0.248 27 C C -1.112 173.787 174.990 -0.152 0.000 1.153 27 C CA -0.956 57.936 59.018 -0.210 0.000 1.502 27 C CB 0.483 28.009 27.740 -0.356 0.000 1.805 27 C HN 0.239 nan 8.230 nan 0.000 0.450 28 P HA -0.135 nan 4.420 nan 0.000 0.226 28 P C 1.342 178.608 177.300 -0.057 0.000 1.153 28 P CA 1.484 64.532 63.100 -0.088 0.000 0.777 28 P CB 0.273 31.927 31.700 -0.077 0.000 0.794 29 E N 0.432 120.604 120.200 -0.047 0.000 2.435 29 E HA -0.019 4.329 4.350 -0.002 0.000 0.195 29 E C 0.569 177.144 176.600 -0.043 0.000 1.029 29 E CA 0.149 56.531 56.400 -0.030 0.000 0.865 29 E CB -0.421 29.277 29.700 -0.004 0.000 0.833 29 E HN 0.299 nan 8.360 nan 0.000 0.510 30 I N 2.082 122.609 120.570 -0.071 0.000 2.353 30 I HA 0.257 4.425 4.170 -0.002 0.000 0.293 30 I C 0.580 176.675 176.117 -0.037 0.000 0.992 30 I CA -0.814 60.446 61.300 -0.067 0.000 1.268 30 I CB 1.385 39.322 38.000 -0.105 0.000 1.387 30 I HN -0.141 nan 8.210 nan 0.000 0.478 31 R N 5.910 126.407 120.500 -0.004 0.000 2.234 31 R HA 0.507 4.846 4.340 -0.002 0.000 0.324 31 R C -1.446 174.873 176.300 0.032 0.000 1.054 31 R CA -0.349 55.780 56.100 0.049 0.000 0.912 31 R CB 0.891 31.230 30.300 0.066 0.000 1.030 31 R HN 0.464 nan 8.270 nan 0.000 0.455 32 V N 4.178 124.108 119.914 0.026 0.000 2.409 32 V HA 0.322 4.441 4.120 -0.002 0.000 0.291 32 V C -0.340 175.737 176.094 -0.028 0.000 1.020 32 V CA -0.638 61.647 62.300 -0.025 0.000 0.848 32 V CB 1.922 33.690 31.823 -0.093 0.000 0.990 32 V HN 0.797 nan 8.190 nan 0.000 0.430 33 T N 4.394 118.930 114.554 -0.031 0.000 2.809 33 T HA 0.547 4.895 4.350 -0.002 0.000 0.284 33 T C -0.344 174.282 174.700 -0.123 0.000 0.992 33 T CA -0.406 61.660 62.100 -0.057 0.000 0.957 33 T CB 1.554 70.417 68.868 -0.008 0.000 0.942 33 T HN 0.360 nan 8.240 nan 0.000 0.439 34 V N 4.418 124.173 119.914 -0.265 0.000 2.394 34 V HA 0.705 4.824 4.120 -0.002 0.000 0.282 34 V C 0.315 176.375 176.094 -0.056 0.000 1.031 34 V CA -0.824 61.351 62.300 -0.208 0.000 0.881 34 V CB 1.058 32.645 31.823 -0.393 0.000 0.982 34 V HN 0.789 nan 8.190 nan 0.000 0.451 35 V N 0.640 120.559 119.914 0.009 0.000 3.001 35 V HA 0.870 4.989 4.120 -0.002 0.000 0.314 35 V C -1.005 175.136 176.094 0.079 0.000 1.099 35 V CA -0.506 61.829 62.300 0.058 0.000 0.989 35 V CB 2.295 34.145 31.823 0.046 0.000 1.040 35 V HN 0.857 nan 8.190 nan 0.000 0.434 36 D N 0.223 120.681 120.400 0.097 0.000 2.654 36 D HA 0.299 4.938 4.640 -0.002 0.000 0.231 36 D C 0.515 176.869 176.300 0.090 0.000 1.239 36 D CA 0.123 54.182 54.000 0.099 0.000 0.790 36 D CB 2.717 43.594 40.800 0.129 0.000 1.480 36 D HN 0.757 nan 8.370 nan 0.000 0.442 37 V N 0.664 120.628 119.914 0.083 0.000 2.809 37 V HA 0.061 4.180 4.120 -0.002 0.000 0.256 37 V C 0.885 177.023 176.094 0.073 0.000 1.080 37 V CA 0.696 63.042 62.300 0.076 0.000 1.102 37 V CB -0.477 31.394 31.823 0.081 0.000 0.705 37 V HN 0.392 nan 8.190 nan 0.000 0.475 38 N N 1.596 120.342 118.700 0.078 0.000 2.415 38 N HA 0.239 4.978 4.740 -0.002 0.000 0.250 38 N C 1.171 176.728 175.510 0.079 0.000 1.127 38 N CA 0.891 53.983 53.050 0.071 0.000 0.945 38 N CB 1.503 40.030 38.487 0.067 0.000 1.196 38 N HN 0.616 nan 8.380 nan 0.000 0.499 39 E N 2.044 122.282 120.200 0.064 0.000 2.072 39 E HA -0.178 4.171 4.350 -0.002 0.000 0.191 39 E C 1.842 178.475 176.600 0.055 0.000 0.985 39 E CA 1.713 58.152 56.400 0.064 0.000 0.801 39 E CB -0.808 28.921 29.700 0.049 0.000 0.750 39 E HN 0.773 nan 8.360 nan 0.000 0.452 40 S N 0.041 115.761 115.700 0.033 0.000 2.383 40 S HA -0.188 4.281 4.470 -0.002 0.000 0.227 40 S C 2.246 176.841 174.600 -0.009 0.000 1.026 40 S CA 1.324 59.529 58.200 0.008 0.000 0.981 40 S CB -0.204 62.993 63.200 -0.005 0.000 0.818 40 S HN 0.568 nan 8.310 nan 0.000 0.472 41 R N 0.767 121.275 120.500 0.013 0.000 2.073 41 R HA -0.018 4.321 4.340 -0.002 0.000 0.234 41 R C 2.116 178.478 176.300 0.104 0.000 1.134 41 R CA 1.714 57.816 56.100 0.003 0.000 0.952 41 R CB -0.412 29.932 30.300 0.072 0.000 0.850 41 R HN 0.375 nan 8.270 nan 0.000 0.433 42 I N 1.981 122.669 120.570 0.197 0.000 2.226 42 I HA -0.259 3.910 4.170 -0.002 0.000 0.245 42 I C 1.704 177.919 176.117 0.162 0.000 1.100 42 I CA 1.323 62.783 61.300 0.266 0.000 1.374 42 I CB -1.471 36.660 38.000 0.218 0.000 1.057 42 I HN 0.289 nan 8.210 nan 0.000 0.413 43 N N 1.314 120.063 118.700 0.082 0.000 2.104 43 N HA -0.133 4.605 4.740 -0.002 0.000 0.190 43 N C 1.944 177.444 175.510 -0.017 0.000 1.024 43 N CA 1.713 54.787 53.050 0.040 0.000 0.853 43 N CB -0.295 38.204 38.487 0.019 0.000 1.008 43 N HN 0.367 nan 8.380 nan 0.000 0.424 44 A N 0.280 123.047 122.820 -0.088 0.000 1.902 44 A HA -0.136 4.183 4.320 -0.002 0.000 0.217 44 A C 2.124 179.539 177.584 -0.280 0.000 1.181 44 A CA 1.186 53.100 52.037 -0.205 0.000 0.623 44 A CB -1.230 17.585 19.000 -0.307 0.000 0.818 44 A HN 0.442 nan 8.150 nan 0.000 0.443 45 W N 0.310 121.413 121.300 -0.329 0.000 2.350 45 W HA -0.125 4.534 4.660 -0.002 0.000 0.289 45 W C 1.717 177.923 176.519 -0.522 0.000 1.215 45 W CA 1.005 57.953 57.345 -0.662 0.000 1.236 45 W CB -0.107 28.576 29.460 -1.295 0.000 1.130 45 W HN 0.320 nan 8.180 nan 0.000 0.541 46 N N -0.032 118.652 118.700 -0.026 0.000 2.398 46 N HA -0.014 4.725 4.740 -0.002 0.000 0.188 46 N C 0.477 176.000 175.510 0.022 0.000 1.122 46 N CA 0.771 53.856 53.050 0.058 0.000 0.866 46 N CB -0.015 38.549 38.487 0.127 0.000 0.970 46 N HN 0.040 nan 8.380 nan 0.000 0.462 47 S N -0.066 115.615 115.700 -0.031 0.000 2.745 47 S HA 0.479 4.947 4.470 -0.002 0.000 0.292 47 S C -1.833 172.741 174.600 -0.042 0.000 1.133 47 S CA -1.099 57.079 58.200 -0.036 0.000 0.998 47 S CB 1.859 65.022 63.200 -0.062 0.000 1.087 47 S HN -0.230 nan 8.310 nan 0.000 0.551 48 P HA 0.070 nan 4.420 nan 0.000 0.222 48 P C -0.057 177.209 177.300 -0.058 0.000 1.147 48 P CA 0.996 64.075 63.100 -0.034 0.000 0.790 48 P CB -0.198 31.488 31.700 -0.024 0.000 0.780 49 T N 1.097 115.601 114.554 -0.084 0.000 2.947 49 T HA 0.349 4.698 4.350 -0.002 0.000 0.337 49 T C 0.229 174.815 174.700 -0.190 0.000 1.139 49 T CA -0.525 61.510 62.100 -0.109 0.000 0.992 49 T CB 0.001 68.813 68.868 -0.092 0.000 1.043 49 T HN -0.124 nan 8.240 nan 0.000 0.498 50 L N 4.750 125.833 121.223 -0.233 0.000 2.467 50 L HA 0.221 4.560 4.340 -0.002 0.000 0.270 50 L C -0.670 175.885 176.870 -0.524 0.000 1.205 50 L CA -1.689 52.881 54.840 -0.451 0.000 0.828 50 L CB 0.544 42.345 42.059 -0.431 0.000 1.101 50 L HN 0.333 nan 8.230 nan 0.000 0.479 51 P HA 0.016 nan 4.420 nan 0.000 0.237 51 P C -0.166 176.838 177.300 -0.494 0.000 1.178 51 P CA 0.894 63.624 63.100 -0.617 0.000 0.766 51 P CB 0.066 31.312 31.700 -0.757 0.000 0.876 52 I N -4.922 115.311 120.570 -0.561 0.000 2.828 52 I HA 0.530 4.699 4.170 -0.002 0.000 0.302 52 I C -1.284 174.762 176.117 -0.119 0.000 1.101 52 I CA -1.847 59.237 61.300 -0.360 0.000 1.031 52 I CB 2.193 39.756 38.000 -0.730 0.000 1.231 52 I HN -0.352 nan 8.210 nan 0.000 0.427 53 Y N 3.352 123.631 120.300 -0.035 0.000 2.341 53 Y HA 0.637 5.185 4.550 -0.002 0.000 0.340 53 Y C -0.724 175.229 175.900 0.089 0.000 0.997 53 Y CA -0.167 57.946 58.100 0.022 0.000 1.149 53 Y CB 1.022 39.521 38.460 0.065 0.000 1.171 53 Y HN 0.762 nan 8.280 nan 0.000 0.494 54 E N 8.162 127.994 120.200 -0.614 0.000 2.334 54 E HA 0.415 4.764 4.350 -0.002 0.000 0.280 54 E C -3.027 173.269 176.600 -0.507 0.000 0.899 54 E CA -2.496 53.631 56.400 -0.456 0.000 0.813 54 E CB 1.416 31.047 29.700 -0.115 0.000 1.318 54 E HN 0.331 nan 8.360 nan 0.000 0.399 55 P HA 0.100 nan 4.420 nan 0.000 0.261 55 P C 0.720 177.937 177.300 -0.138 0.000 1.173 55 P CA 1.675 64.616 63.100 -0.264 0.000 0.760 55 P CB 0.645 32.268 31.700 -0.128 0.000 0.783 56 G N 2.144 110.890 108.800 -0.089 0.000 2.212 56 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.266 56 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.266 56 G C 0.722 175.581 174.900 -0.070 0.000 0.978 56 G CA 0.383 45.444 45.100 -0.064 0.000 0.632 56 G HN 0.563 nan 8.290 nan 0.000 0.537 57 L N 1.202 122.383 121.223 -0.069 0.000 2.027 57 L HA 0.232 4.571 4.340 -0.002 0.000 0.206 57 L C 2.650 179.519 176.870 -0.001 0.000 1.074 57 L CA 3.174 58.000 54.840 -0.025 0.000 0.745 57 L CB -0.625 41.434 42.059 0.000 0.000 0.898 57 L HN 0.392 nan 8.230 nan 0.000 0.433 58 K N -0.464 119.931 120.400 -0.009 0.000 2.074 58 K HA -0.292 4.027 4.320 -0.002 0.000 0.209 58 K C 2.166 178.764 176.600 -0.003 0.000 1.048 58 K CA 2.094 58.384 56.287 0.005 0.000 0.926 58 K CB -0.287 32.215 32.500 0.003 0.000 0.713 58 K HN 0.562 nan 8.250 nan 0.000 0.444 59 E N 0.005 120.189 120.200 -0.026 0.000 2.077 59 E HA -0.156 4.193 4.350 -0.002 0.000 0.193 59 E C 1.862 178.418 176.600 -0.073 0.000 0.989 59 E CA 1.352 57.728 56.400 -0.040 0.000 0.800 59 E CB 0.161 29.831 29.700 -0.049 0.000 0.746 59 E HN 0.205 nan 8.360 nan 0.000 0.452 60 V N 0.533 120.377 119.914 -0.118 0.000 2.307 60 V HA -0.227 3.892 4.120 -0.002 0.000 0.245 60 V C 2.478 178.530 176.094 -0.071 0.000 1.045 60 V CA 1.337 63.519 62.300 -0.196 0.000 1.024 60 V CB -0.437 31.242 31.823 -0.240 0.000 0.651 60 V HN 0.174 nan 8.190 nan 0.000 0.449 61 V N 0.187 120.104 119.914 0.005 0.000 2.282 61 V HA -0.319 3.800 4.120 -0.002 0.000 0.249 61 V C 2.432 178.559 176.094 0.056 0.000 1.057 61 V CA 2.355 64.706 62.300 0.085 0.000 1.032 61 V CB -0.707 31.219 31.823 0.172 0.000 0.645 61 V HN 0.619 nan 8.190 nan 0.000 0.447 62 E N 0.359 120.577 120.200 0.031 0.000 2.274 62 E HA -0.132 4.216 4.350 -0.002 0.000 0.194 62 E C 2.249 178.854 176.600 0.008 0.000 0.996 62 E CA 1.227 57.639 56.400 0.020 0.000 0.840 62 E CB -0.146 29.562 29.700 0.014 0.000 0.772 62 E HN 0.787 nan 8.360 nan 0.000 0.491 63 S N -0.619 115.086 115.700 0.009 0.000 2.461 63 S HA -0.063 4.406 4.470 -0.002 0.000 0.228 63 S C 1.904 176.514 174.600 0.016 0.000 1.005 63 S CA 0.478 58.696 58.200 0.031 0.000 0.942 63 S CB 0.044 63.296 63.200 0.086 0.000 0.776 63 S HN 0.263 nan 8.310 nan 0.000 0.514 64 C N 0.328 119.621 119.300 -0.012 0.000 3.270 64 C HA 0.444 4.903 4.460 -0.002 0.000 0.369 64 C C 1.155 176.044 174.990 -0.168 0.000 1.326 64 C CA -0.946 58.026 59.018 -0.078 0.000 1.846 64 C CB -0.883 26.808 27.740 -0.082 0.000 2.534 64 C HN 0.551 nan 8.230 nan 0.000 0.649 65 R N 1.265 121.696 120.500 -0.115 0.000 2.484 65 R HA 0.373 4.712 4.340 -0.002 0.000 0.293 65 R C 1.327 177.488 176.300 -0.232 0.000 1.023 65 R CA 1.444 57.448 56.100 -0.160 0.000 1.037 65 R CB -0.086 30.238 30.300 0.040 0.000 0.951 65 R HN 0.613 nan 8.270 nan 0.000 0.418 66 G N 3.276 111.771 108.800 -0.509 0.000 2.205 66 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.261 66 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.261 66 G C 0.651 175.398 174.900 -0.254 0.000 0.980 66 G CA 0.715 45.614 45.100 -0.335 0.000 0.632 66 G HN 0.650 nan 8.290 nan 0.000 0.533 67 K N -0.125 120.077 120.400 -0.330 0.000 2.159 67 K HA 0.127 4.446 4.320 -0.002 0.000 0.210 67 K C 1.715 178.236 176.600 -0.131 0.000 1.026 67 K CA 0.918 57.123 56.287 -0.138 0.000 0.959 67 K CB -0.092 32.349 32.500 -0.098 0.000 0.890 67 K HN 0.382 nan 8.250 nan 0.000 0.459 68 N N 0.471 119.027 118.700 -0.240 0.000 2.184 68 N HA 0.057 4.796 4.740 -0.002 0.000 0.234 68 N C -0.787 174.568 175.510 -0.258 0.000 1.282 68 N CA -0.170 52.806 53.050 -0.123 0.000 0.877 68 N CB 0.477 38.931 38.487 -0.054 0.000 1.184 68 N HN 0.029 nan 8.380 nan 0.000 0.510 69 L N 0.641 121.498 121.223 -0.609 0.000 2.381 69 L HA 0.697 5.036 4.340 -0.002 0.000 0.274 69 L C -1.874 174.425 176.870 -0.951 0.000 0.988 69 L CA -0.571 53.923 54.840 -0.576 0.000 0.824 69 L CB 1.131 42.951 42.059 -0.399 0.000 1.263 69 L HN -0.065 nan 8.230 nan 0.000 0.410 70 F N 4.354 124.075 119.950 -0.381 0.000 2.576 70 F HA 0.617 5.143 4.527 -0.002 0.000 0.313 70 F C -0.881 174.589 175.800 -0.549 0.000 1.078 70 F CA -0.420 57.405 58.000 -0.292 0.000 0.921 70 F CB 1.964 40.880 39.000 -0.139 0.000 1.232 70 F HN 0.182 nan 8.300 nan 0.000 0.459 71 F N 1.301 121.330 119.950 0.132 0.000 2.467 71 F HA 0.658 5.184 4.527 -0.002 0.000 0.336 71 F C 0.102 175.960 175.800 0.096 0.000 1.123 71 F CA -0.600 57.432 58.000 0.055 0.000 0.964 71 F CB 2.081 41.108 39.000 0.045 0.000 1.136 71 F HN 0.383 nan 8.300 nan 0.000 0.447 72 S N 0.229 116.055 115.700 0.209 0.000 2.570 72 S HA 0.479 4.947 4.470 -0.002 0.000 0.270 72 S C 0.181 174.851 174.600 0.117 0.000 1.149 72 S CA -0.253 58.033 58.200 0.143 0.000 0.837 72 S CB 1.442 64.692 63.200 0.084 0.000 1.124 72 S HN 0.703 nan 8.310 nan 0.000 0.465 73 T N -0.001 114.610 114.554 0.095 0.000 3.069 73 T HA 0.238 4.587 4.350 -0.002 0.000 0.252 73 T C 0.461 175.194 174.700 0.055 0.000 1.053 73 T CA -0.141 62.006 62.100 0.078 0.000 0.964 73 T CB -0.453 68.460 68.868 0.075 0.000 1.005 73 T HN 0.407 nan 8.240 nan 0.000 0.532 74 N N 1.719 120.445 118.700 0.044 0.000 3.050 74 N HA 0.247 4.985 4.740 -0.002 0.000 0.289 74 N C 0.816 176.339 175.510 0.021 0.000 1.209 74 N CA -0.487 52.578 53.050 0.025 0.000 1.154 74 N CB -0.687 37.806 38.487 0.011 0.000 1.444 74 N HN 0.437 nan 8.380 nan 0.000 0.529 75 I N 0.390 120.979 120.570 0.030 0.000 2.179 75 I HA -0.287 3.882 4.170 -0.002 0.000 0.242 75 I C 1.445 177.573 176.117 0.018 0.000 1.088 75 I CA 0.935 62.254 61.300 0.031 0.000 1.357 75 I CB -0.020 38.006 38.000 0.043 0.000 1.051 75 I HN 0.271 nan 8.210 nan 0.000 0.409 76 D N 1.061 121.470 120.400 0.015 0.000 2.126 76 D HA -0.222 4.417 4.640 -0.002 0.000 0.190 76 D C 1.801 178.098 176.300 -0.005 0.000 1.001 76 D CA 1.640 55.644 54.000 0.006 0.000 0.841 76 D CB -0.485 40.319 40.800 0.006 0.000 0.949 76 D HN 0.302 nan 8.370 nan 0.000 0.446 77 D N -0.254 120.140 120.400 -0.010 0.000 2.183 77 D HA -0.001 4.637 4.640 -0.002 0.000 0.203 77 D C 1.959 178.242 176.300 -0.028 0.000 0.969 77 D CA 1.140 55.126 54.000 -0.022 0.000 0.842 77 D CB -0.319 40.464 40.800 -0.029 0.000 0.957 77 D HN 0.159 nan 8.370 nan 0.000 0.484 78 A N 0.429 123.236 122.820 -0.023 0.000 1.902 78 A HA -0.137 4.181 4.320 -0.002 0.000 0.217 78 A C 2.279 179.852 177.584 -0.018 0.000 1.181 78 A CA 0.901 52.923 52.037 -0.024 0.000 0.623 78 A CB -0.652 18.341 19.000 -0.013 0.000 0.818 78 A HN 0.199 nan 8.150 nan 0.000 0.443 79 I N -0.640 119.923 120.570 -0.011 0.000 2.163 79 I HA -0.267 3.902 4.170 -0.002 0.000 0.240 79 I C 2.480 178.579 176.117 -0.029 0.000 1.081 79 I CA 1.624 62.914 61.300 -0.017 0.000 1.353 79 I CB -0.317 37.677 38.000 -0.010 0.000 1.054 79 I HN 0.259 nan 8.210 nan 0.000 0.407 80 K N 0.458 120.842 120.400 -0.027 0.000 2.044 80 K HA -0.194 4.125 4.320 -0.002 0.000 0.210 80 K C 2.079 178.665 176.600 -0.024 0.000 1.049 80 K CA 1.853 58.122 56.287 -0.029 0.000 0.927 80 K CB -0.173 32.313 32.500 -0.025 0.000 0.713 80 K HN 0.144 nan 8.250 nan 0.000 0.443 81 E N -0.142 120.044 120.200 -0.024 0.000 2.435 81 E HA 0.106 4.455 4.350 -0.002 0.000 0.195 81 E C 0.241 176.836 176.600 -0.008 0.000 1.029 81 E CA 0.327 56.716 56.400 -0.019 0.000 0.865 81 E CB 0.352 30.031 29.700 -0.034 0.000 0.833 81 E HN 0.408 nan 8.360 nan 0.000 0.510 82 A N 1.116 123.929 122.820 -0.012 0.000 2.354 82 A HA 0.274 4.593 4.320 -0.002 0.000 0.269 82 A C 0.637 178.235 177.584 0.022 0.000 1.109 82 A CA -0.338 51.697 52.037 -0.004 0.000 0.800 82 A CB 0.357 19.343 19.000 -0.023 0.000 1.045 82 A HN 0.095 nan 8.150 nan 0.000 0.489 83 D N 0.200 120.640 120.400 0.066 0.000 2.216 83 D HA 0.071 4.710 4.640 -0.002 0.000 0.208 83 D C -0.014 176.333 176.300 0.080 0.000 0.960 83 D CA 1.043 55.154 54.000 0.185 0.000 0.861 83 D CB 0.138 41.126 40.800 0.313 0.000 0.985 83 D HN 0.349 nan 8.370 nan 0.000 0.493 84 L N 0.902 122.115 121.223 -0.015 0.000 2.385 84 L HA 0.369 4.707 4.340 -0.002 0.000 0.273 84 L C -1.291 175.460 176.870 -0.197 0.000 0.990 84 L CA -0.689 54.059 54.840 -0.152 0.000 0.821 84 L CB 2.313 44.231 42.059 -0.235 0.000 1.279 84 L HN -0.347 nan 8.230 nan 0.000 0.412 85 V N 5.419 125.205 119.914 -0.213 0.000 2.357 85 V HA 0.424 4.542 4.120 -0.002 0.000 0.284 85 V C -0.456 175.538 176.094 -0.166 0.000 1.018 85 V CA -0.407 61.816 62.300 -0.128 0.000 0.841 85 V CB 1.122 32.920 31.823 -0.042 0.000 0.991 85 V HN 0.497 nan 8.190 nan 0.000 0.437 86 F N 4.684 124.651 119.950 0.027 0.000 2.410 86 F HA 0.519 5.045 4.527 -0.002 0.000 0.348 86 F C 0.473 176.296 175.800 0.037 0.000 1.106 86 F CA -0.618 57.403 58.000 0.034 0.000 1.163 86 F CB 1.067 40.083 39.000 0.027 0.000 1.129 86 F HN 0.279 nan 8.300 nan 0.000 0.516 87 I N 2.977 123.699 120.570 0.253 0.000 2.307 87 I HA 0.198 4.367 4.170 -0.002 0.000 0.289 87 I C -0.019 176.186 176.117 0.146 0.000 1.021 87 I CA 0.091 61.491 61.300 0.166 0.000 1.224 87 I CB 0.717 38.792 38.000 0.125 0.000 1.376 87 I HN 0.504 nan 8.210 nan 0.000 0.470 88 S N 5.065 120.831 115.700 0.109 0.000 2.835 88 S HA 0.166 4.634 4.470 -0.002 0.000 0.248 88 S C 0.054 174.684 174.600 0.050 0.000 1.070 88 S CA -0.567 57.670 58.200 0.061 0.000 1.090 88 S CB 0.231 63.444 63.200 0.022 0.000 0.978 88 S HN 0.478 nan 8.310 nan 0.000 0.510 89 V N 0.582 120.530 119.914 0.057 0.000 3.083 89 V HA 0.542 4.660 4.120 -0.002 0.000 0.306 89 V C 0.158 176.255 176.094 0.004 0.000 1.077 89 V CA -1.236 61.080 62.300 0.026 0.000 1.073 89 V CB 0.490 32.351 31.823 0.064 0.000 1.081 89 V HN 0.527 nan 8.190 nan 0.000 0.474 90 N N 1.419 120.067 118.700 -0.087 0.000 2.479 90 N HA 0.162 4.901 4.740 -0.002 0.000 0.257 90 N C 0.038 175.564 175.510 0.027 0.000 1.232 90 N CA 0.312 53.319 53.050 -0.072 0.000 0.920 90 N CB 0.849 39.239 38.487 -0.161 0.000 1.105 90 N HN 1.043 nan 8.380 nan 0.000 0.444 91 T N -2.958 111.630 114.554 0.057 0.000 3.504 91 T HA 0.323 4.672 4.350 -0.002 0.000 0.286 91 T C -2.682 172.062 174.700 0.074 0.000 1.530 91 T CA -1.381 60.779 62.100 0.100 0.000 1.652 91 T CB 0.708 69.617 68.868 0.069 0.000 0.895 91 T HN 0.396 nan 8.240 nan 0.000 0.674 92 P HA 0.258 nan 4.420 nan 0.000 0.274 92 P C -0.002 177.321 177.300 0.039 0.000 1.246 92 P CA -0.103 63.038 63.100 0.067 0.000 0.795 92 P CB 0.555 32.316 31.700 0.101 0.000 1.006 93 T N 1.752 116.314 114.554 0.013 0.000 2.928 93 T HA 0.038 4.387 4.350 -0.002 0.000 0.305 93 T C 0.599 175.263 174.700 -0.059 0.000 1.035 93 T CA 0.021 62.100 62.100 -0.034 0.000 1.145 93 T CB -0.121 68.734 68.868 -0.022 0.000 0.963 93 T HN 0.242 nan 8.240 nan 0.000 0.545 94 K N 2.306 122.605 120.400 -0.168 0.000 2.451 94 K HA 0.060 4.378 4.320 -0.002 0.000 0.280 94 K C 1.332 177.801 176.600 -0.218 0.000 1.020 94 K CA 0.042 56.138 56.287 -0.319 0.000 1.008 94 K CB 0.337 32.499 32.500 -0.562 0.000 0.917 94 K HN 0.733 nan 8.250 nan 0.000 0.478 95 T N 0.010 114.514 114.554 -0.084 0.000 3.206 95 T HA 0.119 4.468 4.350 -0.002 0.000 0.253 95 T C -0.326 174.462 174.700 0.146 0.000 1.042 95 T CA -0.301 61.840 62.100 0.068 0.000 0.931 95 T CB -0.564 68.400 68.868 0.161 0.000 1.029 95 T HN 0.588 nan 8.240 nan 0.000 0.564 96 Y N -2.689 117.604 120.300 -0.012 0.000 2.656 96 Y HA 0.645 5.194 4.550 -0.002 0.000 0.334 96 Y C 0.551 176.440 175.900 -0.018 0.000 1.179 96 Y CA -1.278 56.816 58.100 -0.010 0.000 1.050 96 Y CB 0.722 39.177 38.460 -0.009 0.000 1.308 96 Y HN 0.349 nan 8.280 nan 0.000 0.456 97 G N 1.420 110.303 108.800 0.137 0.000 2.552 97 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.265 97 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.265 97 G C -0.264 174.622 174.900 -0.024 0.000 1.234 97 G CA -0.070 45.078 45.100 0.081 0.000 0.944 97 G HN 1.125 nan 8.290 nan 0.000 0.568 98 M N 1.925 121.510 119.600 -0.026 0.000 2.269 98 M HA 0.379 4.858 4.480 -0.002 0.000 0.350 98 M C 1.569 177.804 176.300 -0.108 0.000 1.429 98 M CA 1.908 57.197 55.300 -0.018 0.000 1.063 98 M CB -0.310 32.302 32.600 0.020 0.000 1.841 98 M HN 2.610 nan 8.290 nan 0.000 0.455 99 G N 3.752 112.517 108.800 -0.059 0.000 2.179 99 G HA2 -0.312 3.646 3.960 -0.002 0.000 0.257 99 G HA3 -0.312 3.646 3.960 -0.002 0.000 0.257 99 G C 0.127 174.876 174.900 -0.252 0.000 1.010 99 G CA 0.644 45.614 45.100 -0.216 0.000 0.736 99 G HN 0.820 nan 8.290 nan 0.000 0.513 100 K N 0.184 120.488 120.400 -0.159 0.000 2.504 100 K HA 0.300 4.619 4.320 -0.002 0.000 0.278 100 K C 1.672 178.219 176.600 -0.088 0.000 1.025 100 K CA 1.304 57.508 56.287 -0.137 0.000 1.093 100 K CB -0.490 31.976 32.500 -0.056 0.000 0.873 100 K HN 1.563 nan 8.250 nan 0.000 0.483 101 G N 3.676 112.423 108.800 -0.088 0.000 2.162 101 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.260 101 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.260 101 G C 0.617 175.494 174.900 -0.039 0.000 0.976 101 G CA 0.719 45.795 45.100 -0.039 0.000 0.655 101 G HN 0.773 nan 8.290 nan 0.000 0.533 102 R N -0.572 119.865 120.500 -0.106 0.000 3.372 102 R HA 0.568 4.907 4.340 -0.002 0.000 0.150 102 R C 1.423 177.585 176.300 -0.230 0.000 0.739 102 R CA 0.292 56.339 56.100 -0.088 0.000 1.041 102 R CB -0.158 30.155 30.300 0.021 0.000 1.530 102 R HN 0.636 nan 8.270 nan 0.000 0.534 103 A N 1.750 124.226 122.820 -0.574 0.000 2.366 103 A HA 0.616 4.935 4.320 -0.002 0.000 0.249 103 A C 0.038 177.431 177.584 -0.319 0.000 1.084 103 A CA -0.044 51.568 52.037 -0.708 0.000 0.794 103 A CB 0.236 18.550 19.000 -1.142 0.000 1.034 103 A HN 0.401 nan 8.150 nan 0.000 0.491 104 A N 1.043 123.748 122.820 -0.191 0.000 2.354 104 A HA 0.470 4.789 4.320 -0.002 0.000 0.269 104 A C -0.066 177.460 177.584 -0.096 0.000 1.109 104 A CA -0.301 51.683 52.037 -0.089 0.000 0.800 104 A CB 0.148 19.136 19.000 -0.022 0.000 1.045 104 A HN 0.788 nan 8.150 nan 0.000 0.489 105 D N 2.061 122.433 120.400 -0.046 0.000 2.313 105 D HA 0.357 4.996 4.640 -0.002 0.000 0.239 105 D C 0.245 176.569 176.300 0.040 0.000 1.142 105 D CA -0.011 53.974 54.000 -0.025 0.000 0.847 105 D CB 0.813 41.632 40.800 0.031 0.000 1.082 105 D HN 0.412 nan 8.370 nan 0.000 0.480 106 L N 4.089 125.317 121.223 0.008 0.000 2.728 106 L HA 0.100 4.439 4.340 -0.002 0.000 0.238 106 L C 2.257 179.124 176.870 -0.005 0.000 1.143 106 L CA -0.191 54.666 54.840 0.027 0.000 0.937 106 L CB 0.097 42.164 42.059 0.013 0.000 1.225 106 L HN 0.383 nan 8.230 nan 0.000 0.507 107 K N -0.148 120.198 120.400 -0.091 0.000 2.152 107 K HA -0.210 4.109 4.320 -0.002 0.000 0.206 107 K C 1.498 177.981 176.600 -0.194 0.000 1.048 107 K CA 1.699 57.872 56.287 -0.189 0.000 0.933 107 K CB -0.422 31.893 32.500 -0.309 0.000 0.721 107 K HN 0.183 nan 8.250 nan 0.000 0.447 108 Y N 1.428 121.757 120.300 0.048 0.000 2.263 108 Y HA -0.029 4.520 4.550 -0.002 0.000 0.292 108 Y C 2.365 178.291 175.900 0.043 0.000 1.130 108 Y CA 0.387 58.516 58.100 0.048 0.000 1.179 108 Y CB -0.159 38.332 38.460 0.052 0.000 0.998 108 Y HN -0.044 nan 8.280 nan 0.000 0.532 109 I N 0.400 121.077 120.570 0.177 0.000 2.179 109 I HA -0.278 3.891 4.170 -0.002 0.000 0.242 109 I C 2.388 178.542 176.117 0.062 0.000 1.088 109 I CA 1.778 63.141 61.300 0.105 0.000 1.357 109 I CB -1.093 36.950 38.000 0.072 0.000 1.051 109 I HN 0.288 nan 8.210 nan 0.000 0.409 110 E N 1.376 121.597 120.200 0.035 0.000 2.058 110 E HA -0.202 4.147 4.350 -0.002 0.000 0.194 110 E C 2.260 178.880 176.600 0.033 0.000 0.997 110 E CA 1.843 58.251 56.400 0.013 0.000 0.801 110 E CB -0.140 29.557 29.700 -0.005 0.000 0.746 110 E HN 0.387 nan 8.360 nan 0.000 0.450 111 A N 0.113 122.959 122.820 0.043 0.000 1.940 111 A HA -0.233 4.086 4.320 -0.002 0.000 0.219 111 A C 2.526 180.159 177.584 0.081 0.000 1.176 111 A CA 1.580 53.652 52.037 0.059 0.000 0.631 111 A CB -1.073 17.968 19.000 0.068 0.000 0.814 111 A HN 0.557 nan 8.150 nan 0.000 0.446 112 C N -1.288 118.070 119.300 0.097 0.000 2.436 112 C HA 0.055 4.513 4.460 -0.002 0.000 0.277 112 C C 3.354 178.414 174.990 0.116 0.000 1.241 112 C CA 0.868 59.949 59.018 0.105 0.000 1.721 112 C CB -1.316 26.490 27.740 0.111 0.000 2.043 112 C HN 0.721 nan 8.230 nan 0.000 0.472 113 A N 0.497 123.378 122.820 0.102 0.000 1.902 113 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 113 A C 2.251 179.964 177.584 0.215 0.000 1.181 113 A CA 1.397 53.519 52.037 0.143 0.000 0.623 113 A CB -0.433 18.542 19.000 -0.043 0.000 0.818 113 A HN 0.569 nan 8.150 nan 0.000 0.443 114 R N -0.653 119.921 120.500 0.123 0.000 2.073 114 R HA -0.109 4.230 4.340 -0.002 0.000 0.234 114 R C 2.316 178.677 176.300 0.101 0.000 1.134 114 R CA 1.702 57.867 56.100 0.109 0.000 0.952 114 R CB -0.684 29.655 30.300 0.066 0.000 0.850 114 R HN 0.620 nan 8.270 nan 0.000 0.433 115 R N 0.560 121.113 120.500 0.088 0.000 2.120 115 R HA -0.023 4.316 4.340 -0.002 0.000 0.234 115 R C 2.338 178.673 176.300 0.057 0.000 1.123 115 R CA 1.004 57.144 56.100 0.066 0.000 0.975 115 R CB -0.183 30.155 30.300 0.064 0.000 0.866 115 R HN 0.152 nan 8.270 nan 0.000 0.446 116 I N -0.770 119.853 120.570 0.088 0.000 2.163 116 I HA -0.258 3.911 4.170 -0.002 0.000 0.240 116 I C 2.288 178.380 176.117 -0.042 0.000 1.081 116 I CA 1.036 62.361 61.300 0.041 0.000 1.353 116 I CB -0.317 37.748 38.000 0.110 0.000 1.054 116 I HN 0.064 nan 8.210 nan 0.000 0.407 117 V N 0.728 120.640 119.914 -0.002 0.000 2.407 117 V HA -0.349 3.770 4.120 -0.002 0.000 0.248 117 V C 2.800 178.867 176.094 -0.046 0.000 1.055 117 V CA 2.653 64.897 62.300 -0.093 0.000 1.049 117 V CB -0.595 31.260 31.823 0.053 0.000 0.662 117 V HN 0.608 nan 8.190 nan 0.000 0.455 118 Q N -0.572 119.229 119.800 0.002 0.000 2.084 118 Q HA -0.218 4.121 4.340 -0.002 0.000 0.202 118 Q C 1.855 177.845 176.000 -0.017 0.000 0.978 118 Q CA 2.015 57.818 55.803 -0.000 0.000 0.844 118 Q CB -0.864 27.884 28.738 0.017 0.000 0.898 118 Q HN 0.794 nan 8.270 nan 0.000 0.426 119 N N -0.041 118.646 118.700 -0.020 0.000 2.322 119 N HA 0.098 4.837 4.740 -0.002 0.000 0.194 119 N C -0.552 174.928 175.510 -0.049 0.000 1.126 119 N CA 0.180 53.214 53.050 -0.026 0.000 0.845 119 N CB 0.715 39.194 38.487 -0.013 0.000 0.976 119 N HN 0.309 nan 8.380 nan 0.000 0.475 120 S N 0.751 116.403 115.700 -0.079 0.000 2.454 120 S HA 0.401 4.869 4.470 -0.002 0.000 0.306 120 S C -0.336 174.202 174.600 -0.103 0.000 1.100 120 S CA -0.750 57.383 58.200 -0.111 0.000 1.087 120 S CB 1.691 64.778 63.200 -0.189 0.000 1.019 120 S HN 0.139 nan 8.310 nan 0.000 0.480 121 N N 1.033 119.686 118.700 -0.079 0.000 2.265 121 N HA 0.699 5.438 4.740 -0.002 0.000 0.300 121 N C 0.362 175.841 175.510 -0.051 0.000 1.148 121 N CA 0.193 53.206 53.050 -0.061 0.000 0.772 121 N CB 2.071 40.536 38.487 -0.037 0.000 1.434 121 N HN 0.866 nan 8.380 nan 0.000 0.481 122 G N 0.681 109.460 108.800 -0.036 0.000 2.542 122 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.235 122 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.235 122 G C -1.066 173.832 174.900 -0.002 0.000 1.286 122 G CA -0.308 44.793 45.100 0.002 0.000 0.904 122 G HN 0.563 nan 8.290 nan 0.000 0.577 123 Y N 2.401 122.638 120.300 -0.105 0.000 2.320 123 Y HA 0.694 5.243 4.550 -0.002 0.000 0.334 123 Y C 0.413 176.201 175.900 -0.188 0.000 1.055 123 Y CA -0.144 57.852 58.100 -0.174 0.000 1.143 123 Y CB 0.928 39.245 38.460 -0.237 0.000 1.193 123 Y HN 0.604 nan 8.280 nan 0.000 0.477 124 K N 6.804 126.733 120.400 -0.785 0.000 2.527 124 K HA 0.475 4.794 4.320 -0.002 0.000 0.260 124 K C -1.707 174.456 176.600 -0.729 0.000 0.937 124 K CA -0.828 55.109 56.287 -0.583 0.000 0.826 124 K CB 2.466 34.778 32.500 -0.313 0.000 1.359 124 K HN 0.604 nan 8.250 nan 0.000 0.434 125 I N 2.429 122.725 120.570 -0.456 0.000 2.312 125 I HA 0.229 4.398 4.170 -0.002 0.000 0.290 125 I C -0.529 175.472 176.117 -0.193 0.000 1.008 125 I CA -1.044 60.074 61.300 -0.303 0.000 1.226 125 I CB 1.530 39.428 38.000 -0.171 0.000 1.371 125 I HN 0.138 nan 8.210 nan 0.000 0.468 126 V N 5.469 125.319 119.914 -0.107 0.000 2.370 126 V HA 0.372 4.491 4.120 -0.002 0.000 0.283 126 V C 0.106 176.196 176.094 -0.007 0.000 1.023 126 V CA -0.273 62.016 62.300 -0.017 0.000 0.857 126 V CB 1.557 33.486 31.823 0.177 0.000 0.985 126 V HN 0.701 nan 8.190 nan 0.000 0.443 127 T N 4.299 118.828 114.554 -0.042 0.000 2.815 127 T HA 0.285 4.634 4.350 -0.002 0.000 0.289 127 T C -0.254 174.531 174.700 0.141 0.000 1.000 127 T CA -0.357 61.752 62.100 0.014 0.000 0.958 127 T CB 1.129 69.934 68.868 -0.105 0.000 0.944 127 T HN 0.777 nan 8.240 nan 0.000 0.442 128 E N 2.902 123.173 120.200 0.118 0.000 1.996 128 E HA 0.183 4.532 4.350 -0.002 0.000 0.280 128 E C 0.973 177.647 176.600 0.123 0.000 1.092 128 E CA -0.170 56.297 56.400 0.112 0.000 0.862 128 E CB 0.427 30.163 29.700 0.062 0.000 1.066 128 E HN 0.518 nan 8.360 nan 0.000 0.396 129 K N 2.135 122.628 120.400 0.156 0.000 2.242 129 K HA 0.093 4.412 4.320 -0.002 0.000 0.200 129 K C 0.199 176.804 176.600 0.009 0.000 1.050 129 K CA 0.104 56.437 56.287 0.076 0.000 0.981 129 K CB 0.373 32.901 32.500 0.047 0.000 0.795 129 K HN 0.318 nan 8.250 nan 0.000 0.477 130 S N 1.466 117.187 115.700 0.036 0.000 2.554 130 S HA -0.040 4.429 4.470 -0.002 0.000 0.290 130 S C -0.213 174.388 174.600 0.001 0.000 1.309 130 S CA 0.097 58.309 58.200 0.021 0.000 1.047 130 S CB 0.955 64.183 63.200 0.047 0.000 0.828 130 S HN 0.223 nan 8.310 nan 0.000 0.509 131 T N 3.503 118.052 114.554 -0.008 0.000 2.752 131 T HA 0.427 4.776 4.350 -0.002 0.000 0.295 131 T C 0.227 174.935 174.700 0.013 0.000 0.923 131 T CA -0.497 61.596 62.100 -0.012 0.000 1.112 131 T CB -0.263 68.595 68.868 -0.016 0.000 0.884 131 T HN 0.520 nan 8.240 nan 0.000 0.525 132 V N 2.392 122.316 119.914 0.017 0.000 3.074 132 V HA 0.780 4.898 4.120 -0.002 0.000 0.314 132 V C -2.838 173.276 176.094 0.034 0.000 1.117 132 V CA -3.243 59.075 62.300 0.029 0.000 1.014 132 V CB 1.418 33.261 31.823 0.033 0.000 1.057 132 V HN 0.420 nan 8.190 nan 0.000 0.438 133 P HA 0.210 nan 4.420 nan 0.000 0.270 133 P C -0.281 177.054 177.300 0.058 0.000 1.223 133 P CA -0.155 62.977 63.100 0.053 0.000 0.785 133 P CB 0.345 32.085 31.700 0.066 0.000 0.923 134 V N 4.670 124.622 119.914 0.065 0.000 2.599 134 V HA -0.011 4.108 4.120 -0.002 0.000 0.300 134 V C 1.310 177.448 176.094 0.074 0.000 1.034 134 V CA 0.495 62.848 62.300 0.089 0.000 1.115 134 V CB -0.602 31.274 31.823 0.090 0.000 0.934 134 V HN 0.645 nan 8.190 nan 0.000 0.485 135 R N 1.521 122.084 120.500 0.106 0.000 3.584 135 R HA -0.199 4.140 4.340 -0.002 0.000 0.488 135 R C 1.293 177.620 176.300 0.044 0.000 0.869 135 R CA 1.074 57.211 56.100 0.061 0.000 1.325 135 R CB -2.379 27.907 30.300 -0.023 0.000 2.015 135 R HN 0.935 nan 8.270 nan 0.000 0.489 136 A N 0.728 123.578 122.820 0.050 0.000 1.972 136 A HA 0.118 4.437 4.320 -0.002 0.000 0.219 136 A C 2.289 179.879 177.584 0.010 0.000 1.169 136 A CA 2.069 54.121 52.037 0.025 0.000 0.635 136 A CB -0.339 18.679 19.000 0.029 0.000 0.810 136 A HN 0.514 nan 8.150 nan 0.000 0.446 137 A N -0.450 122.393 122.820 0.038 0.000 1.969 137 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 137 A C 1.976 179.561 177.584 0.001 0.000 1.169 137 A CA 1.629 53.678 52.037 0.021 0.000 0.635 137 A CB -0.472 18.567 19.000 0.065 0.000 0.810 137 A HN 0.672 nan 8.150 nan 0.000 0.445 138 E N 0.064 120.285 120.200 0.034 0.000 2.118 138 E HA -0.162 4.186 4.350 -0.002 0.000 0.195 138 E C 2.062 178.635 176.600 -0.045 0.000 0.992 138 E CA 1.350 57.755 56.400 0.008 0.000 0.804 138 E CB -0.087 29.611 29.700 -0.003 0.000 0.741 138 E HN 0.563 nan 8.360 nan 0.000 0.458 139 S N 0.502 116.170 115.700 -0.054 0.000 2.368 139 S HA -0.145 4.324 4.470 -0.002 0.000 0.225 139 S C 1.939 176.448 174.600 -0.152 0.000 1.030 139 S CA 1.166 59.320 58.200 -0.078 0.000 0.999 139 S CB -0.209 62.956 63.200 -0.057 0.000 0.844 139 S HN 0.321 nan 8.310 nan 0.000 0.459 140 I N 1.077 121.518 120.570 -0.214 0.000 2.226 140 I HA -0.195 3.974 4.170 -0.002 0.000 0.245 140 I C 2.573 178.326 176.117 -0.607 0.000 1.100 140 I CA 1.192 62.211 61.300 -0.468 0.000 1.374 140 I CB -0.393 37.333 38.000 -0.456 0.000 1.057 140 I HN 0.183 nan 8.210 nan 0.000 0.413 141 R N 0.285 120.613 120.500 -0.286 0.000 2.096 141 R HA -0.124 4.214 4.340 -0.002 0.000 0.235 141 R C 2.692 178.956 176.300 -0.060 0.000 1.127 141 R CA 1.231 57.260 56.100 -0.119 0.000 0.968 141 R CB -0.353 29.940 30.300 -0.013 0.000 0.861 141 R HN 0.179 nan 8.270 nan 0.000 0.440 142 R N 0.402 120.856 120.500 -0.077 0.000 2.075 142 R HA 0.031 4.369 4.340 -0.002 0.000 0.232 142 R C 2.310 178.598 176.300 -0.020 0.000 1.126 142 R CA 1.390 57.469 56.100 -0.034 0.000 0.963 142 R CB -1.016 29.262 30.300 -0.037 0.000 0.858 142 R HN 0.334 nan 8.270 nan 0.000 0.435 143 I N -0.336 120.186 120.570 -0.080 0.000 2.208 143 I HA -0.229 3.940 4.170 -0.002 0.000 0.245 143 I C 2.204 178.408 176.117 0.145 0.000 1.097 143 I CA 1.827 63.116 61.300 -0.019 0.000 1.363 143 I CB -0.399 37.546 38.000 -0.091 0.000 1.051 143 I HN 0.225 nan 8.210 nan 0.000 0.413 144 F N 0.785 120.732 119.950 -0.006 0.000 2.113 144 F HA -0.221 4.305 4.527 -0.002 0.000 0.297 144 F C 2.378 178.171 175.800 -0.011 0.000 1.103 144 F CA 0.436 58.428 58.000 -0.013 0.000 1.248 144 F CB -0.321 38.665 39.000 -0.023 0.000 0.999 144 F HN 0.104 nan 8.300 nan 0.000 0.475 145 D N 0.667 121.180 120.400 0.188 0.000 2.149 145 D HA -0.150 4.488 4.640 -0.002 0.000 0.198 145 D C 2.106 178.448 176.300 0.071 0.000 0.990 145 D CA 1.251 55.311 54.000 0.100 0.000 0.839 145 D CB -0.401 40.440 40.800 0.067 0.000 0.948 145 D HN 0.207 nan 8.370 nan 0.000 0.460 146 A N 0.065 122.926 122.820 0.068 0.000 2.167 146 A HA -0.033 4.286 4.320 -0.002 0.000 0.214 146 A C 1.129 178.743 177.584 0.050 0.000 1.151 146 A CA 0.520 52.586 52.037 0.048 0.000 0.735 146 A CB 0.025 19.047 19.000 0.037 0.000 0.802 146 A HN 0.095 nan 8.150 nan 0.000 0.467 147 N N 0.322 119.064 118.700 0.071 0.000 2.598 147 N HA 0.056 4.795 4.740 -0.002 0.000 0.309 147 N C -0.323 175.206 175.510 0.031 0.000 1.645 147 N CA 0.048 53.131 53.050 0.055 0.000 0.936 147 N CB 0.680 39.213 38.487 0.077 0.000 1.323 147 N HN 0.257 nan 8.380 nan 0.000 0.497 148 T N 0.715 115.283 114.554 0.025 0.000 2.932 148 T HA 0.112 4.461 4.350 -0.002 0.000 0.312 148 T C 0.057 174.753 174.700 -0.008 0.000 1.071 148 T CA 0.576 62.679 62.100 0.005 0.000 1.128 148 T CB 0.617 69.491 68.868 0.010 0.000 0.984 148 T HN 0.170 nan 8.240 nan 0.000 0.549 149 K N 3.840 124.227 120.400 -0.022 0.000 2.395 149 K HA 0.479 4.797 4.320 -0.002 0.000 0.247 149 K C -2.773 173.816 176.600 -0.018 0.000 0.973 149 K CA -2.232 54.043 56.287 -0.021 0.000 0.828 149 K CB 1.516 33.997 32.500 -0.032 0.000 1.272 149 K HN 0.325 nan 8.250 nan 0.000 0.439 150 P HA 0.062 nan 4.420 nan 0.000 0.261 150 P C -0.760 176.533 177.300 -0.012 0.000 1.203 150 P CA 0.378 63.472 63.100 -0.010 0.000 0.767 150 P CB 0.177 31.873 31.700 -0.007 0.000 0.785 151 N N -0.593 118.101 118.700 -0.009 0.000 2.965 151 N HA -0.172 4.566 4.740 -0.002 0.000 0.232 151 N C -0.192 175.310 175.510 -0.013 0.000 0.913 151 N CA 0.500 53.547 53.050 -0.006 0.000 0.981 151 N CB -1.642 36.843 38.487 -0.003 0.000 1.077 151 N HN 0.316 nan 8.380 nan 0.000 0.589 152 L N 1.951 123.154 121.223 -0.033 0.000 2.360 152 L HA 0.473 4.811 4.340 -0.002 0.000 0.276 152 L C 0.181 177.008 176.870 -0.071 0.000 1.121 152 L CA 0.061 54.859 54.840 -0.069 0.000 0.845 152 L CB 0.555 42.557 42.059 -0.096 0.000 1.143 152 L HN 0.155 nan 8.230 nan 0.000 0.452 153 N N 5.452 124.097 118.700 -0.092 0.000 2.648 153 N HA 0.311 5.050 4.740 -0.002 0.000 0.261 153 N C -1.769 173.581 175.510 -0.266 0.000 1.138 153 N CA -0.332 52.665 53.050 -0.089 0.000 0.804 153 N CB 0.438 38.965 38.487 0.066 0.000 1.237 153 N HN 0.592 nan 8.380 nan 0.000 0.532 154 L N 2.183 123.239 121.223 -0.277 0.000 2.264 154 L HA 0.462 4.801 4.340 -0.002 0.000 0.289 154 L C 0.217 176.991 176.870 -0.159 0.000 1.044 154 L CA -0.693 53.932 54.840 -0.357 0.000 0.807 154 L CB 1.251 42.916 42.059 -0.656 0.000 1.192 154 L HN 0.228 nan 8.230 nan 0.000 0.425 155 Q N 3.072 122.737 119.800 -0.226 0.000 2.256 155 Q HA 0.495 4.834 4.340 -0.002 0.000 0.257 155 Q C -0.744 175.254 176.000 -0.003 0.000 0.936 155 Q CA -0.624 55.124 55.803 -0.092 0.000 0.903 155 Q CB 3.084 31.731 28.738 -0.152 0.000 1.263 155 Q HN 0.344 nan 8.270 nan 0.000 0.440 156 V N 4.123 124.071 119.914 0.056 0.000 2.398 156 V HA 0.497 4.616 4.120 -0.002 0.000 0.286 156 V C 0.024 176.137 176.094 0.031 0.000 1.026 156 V CA -0.533 61.804 62.300 0.063 0.000 0.868 156 V CB 1.288 33.144 31.823 0.055 0.000 0.982 156 V HN 0.561 nan 8.190 nan 0.000 0.443 157 L N 2.991 124.230 121.223 0.025 0.000 2.323 157 L HA 0.670 5.009 4.340 -0.002 0.000 0.265 157 L C 0.064 176.958 176.870 0.040 0.000 1.012 157 L CA -0.489 54.367 54.840 0.026 0.000 0.820 157 L CB 2.308 44.385 42.059 0.029 0.000 1.334 157 L HN 0.636 nan 8.230 nan 0.000 0.427 158 S N 1.448 117.167 115.700 0.032 0.000 2.451 158 S HA 0.372 4.841 4.470 -0.002 0.000 0.301 158 S C -0.582 174.047 174.600 0.049 0.000 1.116 158 S CA -0.563 57.658 58.200 0.036 0.000 1.093 158 S CB 0.602 63.809 63.200 0.012 0.000 1.017 158 S HN 0.742 nan 8.310 nan 0.000 0.482 159 N N 4.995 123.736 118.700 0.069 0.000 2.722 159 N HA 0.306 5.045 4.740 -0.002 0.000 0.242 159 N C -3.056 172.438 175.510 -0.028 0.000 1.398 159 N CA -1.400 51.693 53.050 0.073 0.000 0.755 159 N CB 1.069 39.703 38.487 0.245 0.000 1.268 159 N HN 0.346 nan 8.380 nan 0.000 0.522 160 P HA 0.064 nan 4.420 nan 0.000 0.270 160 P C -0.602 176.367 177.300 -0.551 0.000 1.223 160 P CA 0.170 63.063 63.100 -0.346 0.000 0.785 160 P CB 0.749 32.175 31.700 -0.457 0.000 0.923 161 E N 0.381 120.254 120.200 -0.545 0.000 2.191 161 E HA 0.424 4.773 4.350 -0.002 0.000 0.274 161 E C -1.116 175.150 176.600 -0.557 0.000 0.948 161 E CA -0.329 55.818 56.400 -0.423 0.000 0.802 161 E CB 0.373 29.965 29.700 -0.180 0.000 1.137 161 E HN 0.250 nan 8.360 nan 0.000 0.397 162 F N 2.676 122.623 119.950 -0.005 0.000 2.729 162 F HA 0.239 4.765 4.527 -0.002 0.000 0.315 162 F C -0.027 175.782 175.800 0.015 0.000 1.102 162 F CA -0.593 57.406 58.000 -0.002 0.000 1.204 162 F CB -0.087 38.897 39.000 -0.027 0.000 1.052 162 F HN 0.340 nan 8.300 nan 0.000 0.551 163 L N 0.515 121.828 121.223 0.151 0.000 2.483 163 L HA 0.627 4.966 4.340 -0.002 0.000 0.276 163 L C 0.085 177.021 176.870 0.110 0.000 1.213 163 L CA -0.669 54.245 54.840 0.123 0.000 0.843 163 L CB -0.082 42.036 42.059 0.099 0.000 1.107 163 L HN 0.024 nan 8.230 nan 0.000 0.487 164 A N 2.091 124.975 122.820 0.105 0.000 2.324 164 A HA 0.535 4.854 4.320 -0.002 0.000 0.330 164 A C -0.119 177.523 177.584 0.097 0.000 1.165 164 A CA -0.717 51.380 52.037 0.100 0.000 0.813 164 A CB 0.300 19.371 19.000 0.118 0.000 1.197 164 A HN 0.848 nan 8.150 nan 0.000 0.484 165 E N 0.207 120.479 120.200 0.121 0.000 2.392 165 E HA 0.371 4.719 4.350 -0.002 0.000 0.264 165 E C 1.170 177.793 176.600 0.038 0.000 1.024 165 E CA 1.092 57.570 56.400 0.130 0.000 0.903 165 E CB 0.555 30.381 29.700 0.210 0.000 0.963 165 E HN 1.269 nan 8.360 nan 0.000 0.432 166 G N 2.299 111.108 108.800 0.016 0.000 2.336 166 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.233 166 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.233 166 G C 0.828 175.711 174.900 -0.029 0.000 1.053 166 G CA 0.506 45.579 45.100 -0.045 0.000 0.625 166 G HN 0.650 nan 8.290 nan 0.000 0.511 167 T N -2.206 112.351 114.554 0.006 0.000 3.339 167 T HA 0.744 5.092 4.350 -0.002 0.000 0.292 167 T C 1.839 176.562 174.700 0.039 0.000 1.012 167 T CA 1.200 63.311 62.100 0.019 0.000 0.937 167 T CB 0.766 69.655 68.868 0.034 0.000 1.164 167 T HN 1.424 nan 8.240 nan 0.000 0.509 168 A N 2.528 125.373 122.820 0.042 0.000 1.851 168 A HA 0.025 4.344 4.320 -0.002 0.000 0.216 168 A C 2.186 179.801 177.584 0.052 0.000 1.195 168 A CA 1.411 53.486 52.037 0.063 0.000 0.622 168 A CB -0.658 18.389 19.000 0.078 0.000 0.831 168 A HN 0.510 nan 8.150 nan 0.000 0.444 169 I N 0.188 120.772 120.570 0.023 0.000 2.179 169 I HA -0.246 3.923 4.170 -0.002 0.000 0.242 169 I C 3.062 179.198 176.117 0.032 0.000 1.088 169 I CA 2.111 63.416 61.300 0.009 0.000 1.357 169 I CB -1.695 36.286 38.000 -0.031 0.000 1.051 169 I HN 0.515 nan 8.210 nan 0.000 0.409 170 K N 0.708 121.128 120.400 0.033 0.000 2.032 170 K HA -0.219 4.100 4.320 -0.002 0.000 0.209 170 K C 1.761 178.407 176.600 0.078 0.000 1.048 170 K CA 2.081 58.398 56.287 0.050 0.000 0.927 170 K CB -1.132 31.392 32.500 0.040 0.000 0.712 170 K HN 0.376 nan 8.250 nan 0.000 0.441 171 D N 0.319 120.766 120.400 0.080 0.000 2.144 171 D HA -0.043 4.595 4.640 -0.002 0.000 0.200 171 D C 1.966 178.348 176.300 0.137 0.000 0.978 171 D CA 1.023 55.082 54.000 0.097 0.000 0.833 171 D CB -0.053 40.804 40.800 0.096 0.000 0.961 171 D HN 0.420 nan 8.370 nan 0.000 0.470 172 L N 0.403 121.713 121.223 0.146 0.000 2.072 172 L HA -0.088 4.251 4.340 -0.002 0.000 0.205 172 L C 2.306 179.386 176.870 0.349 0.000 1.079 172 L CA 1.036 56.007 54.840 0.217 0.000 0.752 172 L CB -0.117 42.031 42.059 0.149 0.000 0.906 172 L HN -0.078 nan 8.230 nan 0.000 0.436 173 K N -0.516 120.027 120.400 0.238 0.000 2.228 173 K HA -0.068 4.251 4.320 -0.002 0.000 0.202 173 K C 0.502 177.319 176.600 0.361 0.000 1.051 173 K CA 0.637 57.096 56.287 0.286 0.000 0.960 173 K CB 0.040 32.611 32.500 0.120 0.000 0.743 173 K HN 0.072 nan 8.250 nan 0.000 0.458 174 N N 0.697 119.534 118.700 0.228 0.000 2.733 174 N HA 0.131 4.870 4.740 -0.002 0.000 0.271 174 N C -2.908 172.663 175.510 0.103 0.000 1.720 174 N CA -1.889 51.255 53.050 0.157 0.000 0.803 174 N CB 0.783 39.337 38.487 0.111 0.000 1.208 174 N HN -0.116 nan 8.380 nan 0.000 0.498 175 P HA 0.234 nan 4.420 nan 0.000 0.275 175 P C 0.038 177.332 177.300 -0.009 0.000 1.227 175 P CA -0.080 63.050 63.100 0.051 0.000 0.781 175 P CB 1.478 33.207 31.700 0.048 0.000 0.906 176 D N 1.307 121.684 120.400 -0.039 0.000 2.144 176 D HA -0.100 4.539 4.640 -0.002 0.000 0.199 176 D C 1.078 177.309 176.300 -0.116 0.000 0.984 176 D CA 1.716 55.666 54.000 -0.083 0.000 0.834 176 D CB 0.158 40.886 40.800 -0.120 0.000 0.955 176 D HN 0.470 nan 8.370 nan 0.000 0.465 177 R N -0.881 119.537 120.500 -0.136 0.000 2.716 177 R HA 0.467 4.806 4.340 -0.002 0.000 0.271 177 R C -1.789 174.459 176.300 -0.087 0.000 1.028 177 R CA -0.792 55.225 56.100 -0.138 0.000 0.883 177 R CB 0.666 30.858 30.300 -0.179 0.000 1.250 177 R HN -0.175 nan 8.270 nan 0.000 0.465 178 V N 1.831 121.669 119.914 -0.127 0.000 2.555 178 V HA 0.537 4.656 4.120 -0.002 0.000 0.302 178 V C -0.764 175.279 176.094 -0.085 0.000 1.038 178 V CA -0.941 61.255 62.300 -0.172 0.000 0.887 178 V CB 1.605 33.137 31.823 -0.485 0.000 0.991 178 V HN 0.644 nan 8.190 nan 0.000 0.434 179 L N 6.619 127.850 121.223 0.013 0.000 2.349 179 L HA 0.711 5.050 4.340 -0.002 0.000 0.278 179 L C -0.837 176.031 176.870 -0.004 0.000 0.996 179 L CA 0.110 54.978 54.840 0.047 0.000 0.825 179 L CB 1.293 43.481 42.059 0.215 0.000 1.243 179 L HN 0.557 nan 8.230 nan 0.000 0.412 180 I N 4.285 124.847 120.570 -0.012 0.000 2.498 180 I HA 0.666 4.834 4.170 -0.002 0.000 0.290 180 I C 0.228 176.330 176.117 -0.024 0.000 1.032 180 I CA -0.599 60.705 61.300 0.006 0.000 1.073 180 I CB 2.160 40.181 38.000 0.035 0.000 1.251 180 I HN 0.738 nan 8.210 nan 0.000 0.426 181 G N 3.218 112.000 108.800 -0.031 0.000 2.461 181 G HA2 0.791 4.750 3.960 -0.002 0.000 0.323 181 G HA3 0.791 4.750 3.960 -0.002 0.000 0.323 181 G C -0.742 174.112 174.900 -0.077 0.000 1.229 181 G CA -0.727 44.320 45.100 -0.088 0.000 0.941 181 G HN 0.884 nan 8.290 nan 0.000 0.477 182 G N 0.664 109.394 108.800 -0.116 0.000 2.623 182 G HA2 0.506 4.465 3.960 -0.002 0.000 0.290 182 G HA3 0.506 4.465 3.960 -0.002 0.000 0.290 182 G C -1.446 173.390 174.900 -0.107 0.000 1.437 182 G CA -0.809 44.245 45.100 -0.077 0.000 0.798 182 G HN 0.458 nan 8.290 nan 0.000 0.488 183 D N 0.245 120.620 120.400 -0.042 0.000 2.399 183 D HA 0.400 5.039 4.640 -0.002 0.000 0.241 183 D C 1.534 177.823 176.300 -0.019 0.000 1.133 183 D CA 0.654 54.645 54.000 -0.015 0.000 0.890 183 D CB 1.202 42.030 40.800 0.046 0.000 1.201 183 D HN 0.699 nan 8.370 nan 0.000 0.432 184 E N 0.733 120.928 120.200 -0.008 0.000 2.516 184 E HA -0.030 4.318 4.350 -0.002 0.000 0.199 184 E C 1.033 177.642 176.600 0.015 0.000 1.069 184 E CA 0.540 56.938 56.400 -0.002 0.000 0.876 184 E CB -0.819 28.887 29.700 0.010 0.000 0.843 184 E HN 0.556 nan 8.360 nan 0.000 0.530 185 T N -2.543 112.026 114.554 0.026 0.000 2.856 185 T HA 0.249 4.598 4.350 -0.002 0.000 0.306 185 T C -1.582 173.132 174.700 0.023 0.000 1.062 185 T CA -0.754 61.362 62.100 0.028 0.000 1.083 185 T CB 1.398 70.288 68.868 0.037 0.000 0.984 185 T HN -0.078 nan 8.240 nan 0.000 0.542 186 P HA -0.069 nan 4.420 nan 0.000 0.216 186 P C 1.630 178.945 177.300 0.026 0.000 1.150 186 P CA 0.857 63.969 63.100 0.019 0.000 0.837 186 P CB 0.095 31.804 31.700 0.014 0.000 0.786 187 E N -0.568 119.652 120.200 0.033 0.000 2.072 187 E HA -0.088 4.261 4.350 -0.002 0.000 0.191 187 E C 2.292 178.927 176.600 0.058 0.000 0.985 187 E CA 1.549 57.980 56.400 0.052 0.000 0.801 187 E CB -1.080 28.657 29.700 0.061 0.000 0.750 187 E HN 0.237 nan 8.360 nan 0.000 0.452 188 G N 1.278 110.104 108.800 0.042 0.000 2.418 188 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.217 188 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.217 188 G C 1.540 176.458 174.900 0.030 0.000 1.158 188 G CA 0.454 45.574 45.100 0.033 0.000 0.771 188 G HN 0.151 nan 8.290 nan 0.000 0.545 189 Q N 0.015 119.831 119.800 0.026 0.000 2.172 189 Q HA -0.020 4.319 4.340 -0.002 0.000 0.200 189 Q C 2.992 179.016 176.000 0.041 0.000 0.964 189 Q CA 1.587 57.405 55.803 0.024 0.000 0.855 189 Q CB -0.540 28.207 28.738 0.015 0.000 0.918 189 Q HN 0.577 nan 8.270 nan 0.000 0.444 190 R N 0.769 121.299 120.500 0.049 0.000 2.092 190 R HA 0.126 4.465 4.340 -0.002 0.000 0.231 190 R C 2.203 178.567 176.300 0.107 0.000 1.119 190 R CA 1.545 57.685 56.100 0.067 0.000 0.970 190 R CB -1.271 29.055 30.300 0.043 0.000 0.864 190 R HN 0.367 nan 8.270 nan 0.000 0.440 191 A N 0.392 123.275 122.820 0.105 0.000 1.873 191 A HA 0.030 4.349 4.320 -0.002 0.000 0.215 191 A C 2.569 180.207 177.584 0.090 0.000 1.186 191 A CA 1.591 53.692 52.037 0.107 0.000 0.616 191 A CB -0.549 18.484 19.000 0.055 0.000 0.823 191 A HN 0.312 nan 8.150 nan 0.000 0.442 192 V N -0.324 119.629 119.914 0.064 0.000 2.287 192 V HA -0.304 3.815 4.120 -0.002 0.000 0.248 192 V C 2.943 179.084 176.094 0.079 0.000 1.053 192 V CA 2.318 64.653 62.300 0.059 0.000 1.027 192 V CB -1.143 30.697 31.823 0.029 0.000 0.646 192 V HN 0.669 nan 8.190 nan 0.000 0.447 193 Q N -1.127 118.718 119.800 0.075 0.000 2.124 193 Q HA -0.116 4.223 4.340 -0.002 0.000 0.202 193 Q C 2.499 178.562 176.000 0.104 0.000 0.977 193 Q CA 1.357 57.206 55.803 0.077 0.000 0.850 193 Q CB -0.913 27.861 28.738 0.061 0.000 0.901 193 Q HN 0.865 nan 8.270 nan 0.000 0.429 194 A N 0.430 123.336 122.820 0.143 0.000 1.908 194 A HA -0.137 4.182 4.320 -0.002 0.000 0.218 194 A C 2.124 179.794 177.584 0.143 0.000 1.181 194 A CA 1.806 53.953 52.037 0.184 0.000 0.627 194 A CB -0.602 18.606 19.000 0.347 0.000 0.818 194 A HN 0.455 nan 8.150 nan 0.000 0.445 195 L N -0.266 121.037 121.223 0.135 0.000 2.056 195 L HA -0.127 4.212 4.340 -0.002 0.000 0.207 195 L C 2.476 179.456 176.870 0.183 0.000 1.078 195 L CA 1.973 56.893 54.840 0.133 0.000 0.749 195 L CB -0.993 41.164 42.059 0.164 0.000 0.901 195 L HN 0.472 nan 8.230 nan 0.000 0.433 196 C N -0.154 119.253 119.300 0.179 0.000 2.385 196 C HA -0.240 4.219 4.460 -0.002 0.000 0.275 196 C C 2.999 178.069 174.990 0.132 0.000 1.207 196 C CA 0.908 60.026 59.018 0.166 0.000 1.760 196 C CB -1.735 26.060 27.740 0.090 0.000 2.051 196 C HN 0.724 nan 8.230 nan 0.000 0.467 197 A N -0.084 122.801 122.820 0.108 0.000 1.972 197 A HA -0.076 4.243 4.320 -0.002 0.000 0.219 197 A C 2.247 179.960 177.584 0.216 0.000 1.169 197 A CA 2.046 54.150 52.037 0.110 0.000 0.635 197 A CB -0.591 18.464 19.000 0.091 0.000 0.810 197 A HN 0.406 nan 8.150 nan 0.000 0.446 198 V N -1.509 118.488 119.914 0.139 0.000 2.261 198 V HA -0.301 3.817 4.120 -0.002 0.000 0.246 198 V C 2.316 178.461 176.094 0.085 0.000 1.047 198 V CA 2.079 64.425 62.300 0.077 0.000 1.015 198 V CB -1.123 30.618 31.823 -0.137 0.000 0.642 198 V HN 0.699 nan 8.190 nan 0.000 0.446 199 Y N 0.333 120.616 120.300 -0.028 0.000 2.352 199 Y HA -0.155 4.394 4.550 -0.002 0.000 0.292 199 Y C 2.524 178.144 175.900 -0.467 0.000 1.136 199 Y CA 1.277 59.056 58.100 -0.535 0.000 1.227 199 Y CB -0.179 38.031 38.460 -0.416 0.000 0.991 199 Y HN 0.326 nan 8.280 nan 0.000 0.545 200 E N -0.856 119.349 120.200 0.009 0.000 2.409 200 E HA -0.180 4.169 4.350 -0.002 0.000 0.198 200 E C 1.246 177.870 176.600 0.040 0.000 1.024 200 E CA 0.531 56.924 56.400 -0.012 0.000 0.861 200 E CB -0.130 29.563 29.700 -0.012 0.000 0.788 200 E HN 0.646 nan 8.360 nan 0.000 0.521 201 H N -1.188 117.950 119.070 0.113 0.000 2.457 201 H HA -0.156 4.399 4.556 -0.002 0.000 0.297 201 H C 1.220 176.775 175.328 0.378 0.000 1.092 201 H CA 1.806 58.007 56.048 0.256 0.000 1.309 201 H CB -0.048 29.933 29.762 0.366 0.000 1.382 201 H HN 0.505 nan 8.280 nan 0.000 0.535 202 W N -2.536 118.868 121.300 0.173 0.000 1.526 202 W HA 0.450 5.109 4.660 -0.002 0.000 0.218 202 W C -1.515 175.071 176.519 0.111 0.000 0.797 202 W CA -0.181 57.238 57.345 0.124 0.000 0.997 202 W CB 0.389 29.924 29.460 0.125 0.000 0.926 202 W HN -0.302 nan 8.180 nan 0.000 0.483 203 V N 3.599 123.315 119.914 -0.329 0.000 2.495 203 V HA 0.467 4.586 4.120 -0.002 0.000 0.298 203 V C -1.989 174.023 176.094 -0.137 0.000 1.031 203 V CA -2.142 59.979 62.300 -0.299 0.000 0.871 203 V CB 1.562 33.099 31.823 -0.478 0.000 0.988 203 V HN -0.258 nan 8.190 nan 0.000 0.432 204 P HA 0.143 nan 4.420 nan 0.000 0.265 204 P C 0.513 177.774 177.300 -0.064 0.000 1.193 204 P CA -0.261 62.807 63.100 -0.052 0.000 0.765 204 P CB 0.657 32.336 31.700 -0.036 0.000 0.823 205 R N 3.987 124.458 120.500 -0.049 0.000 2.127 205 R HA -0.185 4.153 4.340 -0.002 0.000 0.238 205 R C 2.164 178.436 176.300 -0.048 0.000 1.134 205 R CA 2.427 58.500 56.100 -0.045 0.000 0.975 205 R CB -1.462 28.819 30.300 -0.031 0.000 0.865 205 R HN 0.564 nan 8.270 nan 0.000 0.447 206 E N 0.859 121.033 120.200 -0.045 0.000 2.268 206 E HA -0.123 4.226 4.350 -0.002 0.000 0.195 206 E C 1.537 178.102 176.600 -0.059 0.000 0.995 206 E CA 1.530 57.903 56.400 -0.046 0.000 0.836 206 E CB -0.507 29.170 29.700 -0.038 0.000 0.763 206 E HN 0.572 nan 8.360 nan 0.000 0.491 207 K N -0.839 119.519 120.400 -0.070 0.000 2.404 207 K HA 0.308 4.627 4.320 -0.002 0.000 0.194 207 K C -0.051 176.485 176.600 -0.106 0.000 1.023 207 K CA -0.160 56.075 56.287 -0.087 0.000 1.094 207 K CB 0.379 32.827 32.500 -0.088 0.000 0.841 207 K HN 0.349 nan 8.250 nan 0.000 0.523 208 I N 2.455 122.968 120.570 -0.096 0.000 2.312 208 I HA 0.182 4.351 4.170 -0.002 0.000 0.290 208 I C -0.427 175.646 176.117 -0.073 0.000 1.008 208 I CA -0.593 60.647 61.300 -0.100 0.000 1.226 208 I CB 0.983 38.932 38.000 -0.084 0.000 1.371 208 I HN -0.136 nan 8.210 nan 0.000 0.468 209 L N 6.517 127.696 121.223 -0.073 0.000 2.295 209 L HA 0.503 4.842 4.340 -0.002 0.000 0.285 209 L C 0.296 177.137 176.870 -0.048 0.000 1.035 209 L CA -0.487 54.317 54.840 -0.060 0.000 0.806 209 L CB 1.581 43.602 42.059 -0.064 0.000 1.214 209 L HN 0.595 nan 8.230 nan 0.000 0.426 210 T N -1.065 113.462 114.554 -0.046 0.000 2.856 210 T HA 0.733 5.081 4.350 -0.002 0.000 0.283 210 T C -0.294 174.365 174.700 -0.068 0.000 1.008 210 T CA -0.600 61.473 62.100 -0.046 0.000 0.997 210 T CB 2.595 71.443 68.868 -0.032 0.000 0.992 210 T HN 0.654 nan 8.240 nan 0.000 0.454 211 T N 0.941 115.439 114.554 -0.093 0.000 2.647 211 T HA 0.453 4.801 4.350 -0.002 0.000 0.302 211 T C -1.337 173.230 174.700 -0.220 0.000 1.389 211 T CA -0.624 61.390 62.100 -0.144 0.000 1.037 211 T CB 0.618 69.400 68.868 -0.143 0.000 1.755 211 T HN 0.995 nan 8.240 nan 0.000 0.467 212 N N -0.053 118.423 118.700 -0.374 0.000 2.434 212 N HA 0.305 5.044 4.740 -0.002 0.000 0.266 212 N C 1.260 176.420 175.510 -0.584 0.000 1.223 212 N CA 0.289 52.962 53.050 -0.628 0.000 0.972 212 N CB 0.324 38.105 38.487 -1.176 0.000 1.207 212 N HN 0.716 nan 8.380 nan 0.000 0.525 213 T N -3.528 110.709 114.554 -0.528 0.000 2.915 213 T HA -0.130 4.218 4.350 -0.002 0.000 0.269 213 T C 1.233 175.901 174.700 -0.053 0.000 1.071 213 T CA 1.134 63.132 62.100 -0.170 0.000 1.132 213 T CB -0.672 68.207 68.868 0.017 0.000 0.878 213 T HN 0.806 nan 8.240 nan 0.000 0.479 214 W N 1.682 122.984 121.300 0.004 0.000 2.523 214 W HA 0.364 5.022 4.660 -0.003 0.000 0.278 214 W C 2.143 178.664 176.519 0.003 0.000 1.236 214 W CA 0.355 57.701 57.345 0.002 0.000 1.306 214 W CB -0.592 28.868 29.460 -0.000 0.000 1.101 214 W HN 0.055 nan 8.180 nan 0.000 0.577 215 S N 0.773 116.383 115.700 -0.150 0.000 2.383 215 S HA -0.254 4.215 4.470 -0.002 0.000 0.227 215 S C 2.003 176.579 174.600 -0.040 0.000 1.026 215 S CA 1.641 59.800 58.200 -0.069 0.000 0.981 215 S CB -0.832 62.276 63.200 -0.154 0.000 0.818 215 S HN 0.416 nan 8.310 nan 0.000 0.472 216 S N 1.370 117.027 115.700 -0.072 0.000 2.348 216 S HA -0.167 4.302 4.470 -0.002 0.000 0.221 216 S C 1.830 176.439 174.600 0.014 0.000 1.033 216 S CA 1.362 59.548 58.200 -0.024 0.000 1.010 216 S CB -0.360 62.813 63.200 -0.044 0.000 0.891 216 S HN 0.547 nan 8.310 nan 0.000 0.442 217 E N 0.242 120.458 120.200 0.027 0.000 2.070 217 E HA -0.184 4.165 4.350 -0.002 0.000 0.197 217 E C 2.052 178.678 176.600 0.043 0.000 1.004 217 E CA 1.519 57.945 56.400 0.043 0.000 0.805 217 E CB -0.288 29.459 29.700 0.079 0.000 0.744 217 E HN 0.389 nan 8.360 nan 0.000 0.451 218 L N 0.674 121.931 121.223 0.056 0.000 2.056 218 L HA -0.101 4.237 4.340 -0.002 0.000 0.207 218 L C 2.089 178.972 176.870 0.023 0.000 1.078 218 L CA 1.690 56.555 54.840 0.042 0.000 0.749 218 L CB -0.487 41.609 42.059 0.062 0.000 0.901 218 L HN -0.072 nan 8.230 nan 0.000 0.433 219 S N -0.203 115.516 115.700 0.030 0.000 2.370 219 S HA -0.243 4.226 4.470 -0.002 0.000 0.226 219 S C 1.936 176.588 174.600 0.087 0.000 1.033 219 S CA 1.665 59.884 58.200 0.032 0.000 1.011 219 S CB -0.345 62.879 63.200 0.040 0.000 0.852 219 S HN 0.426 nan 8.310 nan 0.000 0.457 220 K N 1.750 122.221 120.400 0.119 0.000 2.057 220 K HA 0.084 4.403 4.320 -0.002 0.000 0.206 220 K C 1.813 178.462 176.600 0.082 0.000 1.050 220 K CA 1.220 57.601 56.287 0.157 0.000 0.935 220 K CB -0.662 31.835 32.500 -0.005 0.000 0.715 220 K HN 0.327 nan 8.250 nan 0.000 0.439 221 L N 0.091 121.325 121.223 0.018 0.000 2.017 221 L HA -0.102 4.236 4.340 -0.002 0.000 0.208 221 L C 2.513 179.324 176.870 -0.099 0.000 1.073 221 L CA 1.326 56.145 54.840 -0.035 0.000 0.745 221 L CB -0.712 41.318 42.059 -0.049 0.000 0.894 221 L HN 0.293 nan 8.230 nan 0.000 0.432 222 A N 0.040 122.808 122.820 -0.086 0.000 1.902 222 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 222 A C 2.534 180.123 177.584 0.008 0.000 1.181 222 A CA 1.753 53.742 52.037 -0.081 0.000 0.623 222 A CB -0.703 18.286 19.000 -0.019 0.000 0.818 222 A HN 0.410 nan 8.150 nan 0.000 0.443 223 A N 0.207 123.013 122.820 -0.023 0.000 1.877 223 A HA -0.215 4.103 4.320 -0.002 0.000 0.216 223 A C 1.948 179.528 177.584 -0.007 0.000 1.186 223 A CA 1.988 54.000 52.037 -0.041 0.000 0.620 223 A CB -0.657 18.332 19.000 -0.018 0.000 0.822 223 A HN 0.526 nan 8.150 nan 0.000 0.443 224 N N 0.259 118.962 118.700 0.004 0.000 2.188 224 N HA -0.058 4.681 4.740 -0.002 0.000 0.184 224 N C 1.853 177.152 175.510 -0.352 0.000 1.018 224 N CA 1.496 54.497 53.050 -0.082 0.000 0.858 224 N CB -0.566 37.985 38.487 0.106 0.000 0.989 224 N HN 0.457 nan 8.380 nan 0.000 0.426 225 A N 0.191 122.853 122.820 -0.263 0.000 1.883 225 A HA -0.123 4.195 4.320 -0.002 0.000 0.217 225 A C 2.029 179.551 177.584 -0.102 0.000 1.186 225 A CA 1.126 52.952 52.037 -0.352 0.000 0.624 225 A CB -0.993 17.456 19.000 -0.918 0.000 0.822 225 A HN 0.209 nan 8.150 nan 0.000 0.444 226 F N -0.134 119.731 119.950 -0.141 0.000 2.134 226 F HA -0.122 4.403 4.527 -0.003 0.000 0.299 226 F C 2.161 177.907 175.800 -0.089 0.000 1.097 226 F CA 1.461 59.478 58.000 0.028 0.000 1.264 226 F CB -0.474 38.528 39.000 0.004 0.000 1.001 226 F HN 0.102 nan 8.300 nan 0.000 0.479 227 L N -0.671 120.509 121.223 -0.073 0.000 1.976 227 L HA -0.228 4.111 4.340 -0.002 0.000 0.209 227 L C 2.740 179.454 176.870 -0.260 0.000 1.071 227 L CA 1.364 56.081 54.840 -0.204 0.000 0.746 227 L CB -1.118 40.763 42.059 -0.296 0.000 0.890 227 L HN 0.113 nan 8.230 nan 0.000 0.432 228 A N -0.762 121.533 122.820 -0.875 0.000 1.978 228 A HA -0.309 4.009 4.320 -0.002 0.000 0.220 228 A C 2.251 179.697 177.584 -0.230 0.000 1.170 228 A CA 2.035 53.521 52.037 -0.918 0.000 0.636 228 A CB -0.652 17.547 19.000 -1.335 0.000 0.810 228 A HN 0.550 nan 8.150 nan 0.000 0.448 229 Q N -0.570 119.175 119.800 -0.091 0.000 2.124 229 Q HA -0.180 4.159 4.340 -0.002 0.000 0.202 229 Q C 2.263 178.291 176.000 0.046 0.000 0.977 229 Q CA 1.445 57.261 55.803 0.021 0.000 0.850 229 Q CB -0.096 28.664 28.738 0.037 0.000 0.901 229 Q HN 0.691 nan 8.270 nan 0.000 0.429 230 R N -0.127 120.424 120.500 0.085 0.000 2.096 230 R HA -0.110 4.229 4.340 -0.002 0.000 0.235 230 R C 2.261 178.649 176.300 0.146 0.000 1.127 230 R CA 1.501 57.681 56.100 0.133 0.000 0.968 230 R CB -0.223 30.203 30.300 0.210 0.000 0.861 230 R HN 0.362 nan 8.270 nan 0.000 0.440 231 I N -0.159 120.518 120.570 0.178 0.000 2.233 231 I HA -0.217 3.952 4.170 -0.002 0.000 0.243 231 I C 2.188 178.415 176.117 0.182 0.000 1.093 231 I CA 1.092 62.502 61.300 0.183 0.000 1.380 231 I CB -0.216 37.945 38.000 0.269 0.000 1.067 231 I HN 0.040 nan 8.210 nan 0.000 0.413 232 S N 0.262 116.092 115.700 0.218 0.000 2.382 232 S HA -0.150 4.319 4.470 -0.002 0.000 0.228 232 S C 2.244 176.893 174.600 0.081 0.000 1.027 232 S CA 1.538 59.836 58.200 0.164 0.000 0.991 232 S CB -0.141 63.170 63.200 0.185 0.000 0.823 232 S HN 0.360 nan 8.310 nan 0.000 0.469 233 S N 1.276 117.010 115.700 0.057 0.000 2.356 233 S HA -0.042 4.427 4.470 -0.002 0.000 0.223 233 S C 1.808 176.432 174.600 0.040 0.000 1.032 233 S CA 0.975 59.191 58.200 0.027 0.000 1.005 233 S CB -0.325 62.882 63.200 0.012 0.000 0.867 233 S HN 0.391 nan 8.310 nan 0.000 0.449 234 I N 2.578 123.180 120.570 0.054 0.000 2.394 234 I HA -0.087 4.081 4.170 -0.002 0.000 0.251 234 I C 1.601 177.742 176.117 0.040 0.000 1.136 234 I CA 1.042 62.370 61.300 0.045 0.000 1.425 234 I CB -0.371 37.657 38.000 0.047 0.000 1.079 234 I HN 0.113 nan 8.210 nan 0.000 0.425 235 N N 0.081 118.810 118.700 0.047 0.000 2.188 235 N HA -0.152 4.587 4.740 -0.002 0.000 0.184 235 N C 2.142 177.685 175.510 0.056 0.000 1.018 235 N CA 1.544 54.615 53.050 0.036 0.000 0.858 235 N CB -0.510 37.994 38.487 0.027 0.000 0.989 235 N HN 0.531 nan 8.380 nan 0.000 0.426 236 S N 0.905 116.645 115.700 0.068 0.000 2.370 236 S HA -0.074 4.395 4.470 -0.002 0.000 0.226 236 S C 1.908 176.544 174.600 0.061 0.000 1.033 236 S CA 0.696 58.944 58.200 0.079 0.000 1.011 236 S CB -0.344 62.880 63.200 0.042 0.000 0.852 236 S HN 0.095 nan 8.310 nan 0.000 0.457 237 I N 3.331 123.926 120.570 0.041 0.000 2.394 237 I HA -0.100 4.069 4.170 -0.002 0.000 0.251 237 I C 3.000 179.139 176.117 0.036 0.000 1.136 237 I CA 1.476 62.796 61.300 0.033 0.000 1.425 237 I CB -1.996 36.020 38.000 0.026 0.000 1.079 237 I HN 0.636 nan 8.210 nan 0.000 0.425 238 S N 1.779 117.501 115.700 0.037 0.000 2.370 238 S HA -0.171 4.298 4.470 -0.002 0.000 0.226 238 S C 2.283 176.910 174.600 0.044 0.000 1.033 238 S CA 1.220 59.441 58.200 0.034 0.000 1.011 238 S CB -0.597 62.616 63.200 0.022 0.000 0.852 238 S HN 0.395 nan 8.310 nan 0.000 0.457 239 A N 1.835 124.693 122.820 0.063 0.000 1.902 239 A HA 0.139 4.458 4.320 -0.002 0.000 0.217 239 A C 2.358 179.985 177.584 0.071 0.000 1.181 239 A CA 1.461 53.549 52.037 0.085 0.000 0.623 239 A CB -0.904 18.200 19.000 0.172 0.000 0.818 239 A HN 0.545 nan 8.150 nan 0.000 0.443 240 L N -0.869 120.389 121.223 0.059 0.000 2.083 240 L HA -0.244 4.095 4.340 -0.002 0.000 0.209 240 L C 2.710 179.600 176.870 0.033 0.000 1.083 240 L CA 1.246 56.110 54.840 0.041 0.000 0.752 240 L CB -0.502 41.575 42.059 0.030 0.000 0.899 240 L HN 0.512 nan 8.230 nan 0.000 0.433 241 C N -0.143 119.176 119.300 0.032 0.000 2.432 241 C HA -0.159 4.299 4.460 -0.002 0.000 0.277 241 C C 2.606 177.613 174.990 0.030 0.000 1.249 241 C CA 0.756 59.789 59.018 0.026 0.000 1.725 241 C CB -0.779 26.974 27.740 0.023 0.000 2.028 241 C HN 0.529 nan 8.230 nan 0.000 0.477 242 E N 0.972 121.195 120.200 0.038 0.000 2.130 242 E HA -0.201 4.148 4.350 -0.002 0.000 0.196 242 E C 2.208 178.831 176.600 0.039 0.000 0.998 242 E CA 1.528 57.954 56.400 0.043 0.000 0.806 242 E CB -0.243 29.488 29.700 0.052 0.000 0.738 242 E HN 0.702 nan 8.360 nan 0.000 0.459 243 A N 0.651 123.494 122.820 0.038 0.000 2.067 243 A HA -0.072 4.247 4.320 -0.002 0.000 0.217 243 A C 2.183 179.783 177.584 0.026 0.000 1.156 243 A CA 1.524 53.581 52.037 0.034 0.000 0.683 243 A CB -0.240 18.781 19.000 0.035 0.000 0.808 243 A HN 0.349 nan 8.150 nan 0.000 0.455 244 T N -6.121 108.447 114.554 0.024 0.000 3.003 244 T HA 0.430 4.779 4.350 -0.002 0.000 0.261 244 T C 1.275 175.984 174.700 0.016 0.000 1.003 244 T CA 1.071 63.182 62.100 0.018 0.000 0.917 244 T CB 0.365 69.243 68.868 0.016 0.000 1.084 244 T HN 1.604 nan 8.240 nan 0.000 0.522 245 G N 1.371 110.182 108.800 0.017 0.000 2.136 245 G HA2 0.031 3.990 3.960 -0.002 0.000 0.242 245 G HA3 0.031 3.990 3.960 -0.002 0.000 0.242 245 G C 0.273 175.178 174.900 0.009 0.000 0.989 245 G CA -0.042 45.066 45.100 0.014 0.000 0.682 245 G HN 1.157 nan 8.290 nan 0.000 0.522 246 A N -0.676 122.150 122.820 0.010 0.000 2.252 246 A HA 0.715 5.034 4.320 -0.002 0.000 0.305 246 A C -0.050 177.536 177.584 0.004 0.000 1.097 246 A CA 0.310 52.351 52.037 0.006 0.000 0.849 246 A CB 0.950 19.955 19.000 0.009 0.000 1.142 246 A HN 0.495 nan 8.150 nan 0.000 0.499 247 D N -0.206 120.193 120.400 -0.001 0.000 2.391 247 D HA 0.325 4.963 4.640 -0.002 0.000 0.245 247 D C 0.455 176.754 176.300 -0.001 0.000 1.069 247 D CA -0.280 53.715 54.000 -0.007 0.000 0.831 247 D CB 1.817 42.604 40.800 -0.021 0.000 1.204 247 D HN 0.132 nan 8.370 nan 0.000 0.503 248 V N 4.183 124.098 119.914 0.003 0.000 2.809 248 V HA -0.091 4.028 4.120 -0.002 0.000 0.256 248 V C 1.570 177.668 176.094 0.006 0.000 1.080 248 V CA 1.553 63.858 62.300 0.008 0.000 1.102 248 V CB -0.200 31.631 31.823 0.013 0.000 0.705 248 V HN 0.529 nan 8.190 nan 0.000 0.475 249 E N -0.014 120.185 120.200 -0.002 0.000 2.107 249 E HA -0.176 4.172 4.350 -0.002 0.000 0.191 249 E C 2.100 178.700 176.600 0.000 0.000 0.982 249 E CA 1.287 57.686 56.400 -0.002 0.000 0.809 249 E CB -0.067 29.627 29.700 -0.010 0.000 0.756 249 E HN 0.749 nan 8.360 nan 0.000 0.459 250 E N 0.482 120.680 120.200 -0.003 0.000 2.107 250 E HA -0.078 4.271 4.350 -0.002 0.000 0.191 250 E C 2.262 178.865 176.600 0.005 0.000 0.982 250 E CA 0.736 57.135 56.400 -0.000 0.000 0.809 250 E CB 0.108 29.806 29.700 -0.004 0.000 0.756 250 E HN 0.006 nan 8.360 nan 0.000 0.459 251 V N 1.701 121.619 119.914 0.007 0.000 2.295 251 V HA -0.267 3.852 4.120 -0.002 0.000 0.246 251 V C 2.416 178.519 176.094 0.015 0.000 1.049 251 V CA 1.831 64.138 62.300 0.011 0.000 1.024 251 V CB -0.773 31.057 31.823 0.012 0.000 0.648 251 V HN 0.299 nan 8.190 nan 0.000 0.447 252 A N -0.121 122.709 122.820 0.017 0.000 1.917 252 A HA -0.271 4.048 4.320 -0.002 0.000 0.219 252 A C 2.398 179.996 177.584 0.023 0.000 1.182 252 A CA 2.734 54.784 52.037 0.023 0.000 0.633 252 A CB -1.029 17.984 19.000 0.022 0.000 0.819 252 A HN 0.521 nan 8.150 nan 0.000 0.448 253 T N 0.101 114.665 114.554 0.017 0.000 2.737 253 T HA 0.023 4.372 4.350 -0.002 0.000 0.265 253 T C 2.266 176.976 174.700 0.017 0.000 1.038 253 T CA 1.598 63.709 62.100 0.017 0.000 1.144 253 T CB -0.489 68.386 68.868 0.012 0.000 0.866 253 T HN 0.616 nan 8.240 nan 0.000 0.434 254 A N 1.140 123.969 122.820 0.015 0.000 1.902 254 A HA -0.035 4.284 4.320 -0.002 0.000 0.217 254 A C 2.298 179.892 177.584 0.017 0.000 1.181 254 A CA 1.276 53.321 52.037 0.014 0.000 0.623 254 A CB -0.838 18.168 19.000 0.011 0.000 0.818 254 A HN 0.513 nan 8.150 nan 0.000 0.443 255 I N -0.337 120.245 120.570 0.020 0.000 2.179 255 I HA -0.221 3.948 4.170 -0.002 0.000 0.242 255 I C 2.661 178.795 176.117 0.028 0.000 1.088 255 I CA 1.278 62.592 61.300 0.024 0.000 1.357 255 I CB -0.590 37.426 38.000 0.028 0.000 1.051 255 I HN 0.405 nan 8.210 nan 0.000 0.409 256 G N 0.171 108.990 108.800 0.030 0.000 2.471 256 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.219 256 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.219 256 G C 1.678 176.596 174.900 0.028 0.000 1.125 256 G CA 0.271 45.392 45.100 0.035 0.000 0.775 256 G HN 0.264 nan 8.290 nan 0.000 0.548 257 M N 0.465 120.079 119.600 0.023 0.000 2.492 257 M HA 0.058 4.536 4.480 -0.002 0.000 0.262 257 M C 0.537 176.847 176.300 0.017 0.000 1.090 257 M CA 0.200 55.511 55.300 0.019 0.000 1.110 257 M CB 0.139 32.748 32.600 0.015 0.000 1.407 257 M HN -0.002 nan 8.290 nan 0.000 0.470 258 D N 1.393 121.804 120.400 0.019 0.000 2.363 258 D HA -0.017 4.622 4.640 -0.002 0.000 0.263 258 D C 0.658 176.969 176.300 0.019 0.000 1.258 258 D CA 0.475 54.486 54.000 0.018 0.000 0.907 258 D CB 0.821 41.633 40.800 0.019 0.000 1.107 258 D HN 0.309 nan 8.370 nan 0.000 0.495 259 Q N 2.788 122.597 119.800 0.015 0.000 2.364 259 Q HA -0.097 4.241 4.340 -0.002 0.000 0.207 259 Q C 1.569 177.577 176.000 0.013 0.000 0.970 259 Q CA 0.750 56.561 55.803 0.013 0.000 0.888 259 Q CB 0.342 29.085 28.738 0.008 0.000 0.951 259 Q HN 0.451 nan 8.270 nan 0.000 0.469 260 R N -0.117 120.392 120.500 0.016 0.000 2.119 260 R HA -0.001 4.337 4.340 -0.002 0.000 0.222 260 R C 1.924 178.242 176.300 0.029 0.000 1.088 260 R CA 0.871 56.982 56.100 0.019 0.000 0.984 260 R CB 0.043 30.355 30.300 0.019 0.000 0.884 260 R HN 0.246 nan 8.270 nan 0.000 0.447 261 I N -0.219 120.371 120.570 0.032 0.000 2.339 261 I HA 0.080 4.249 4.170 -0.002 0.000 0.245 261 I C 1.042 177.186 176.117 0.044 0.000 1.096 261 I CA 0.679 62.005 61.300 0.043 0.000 1.408 261 I CB -0.318 37.706 38.000 0.041 0.000 1.092 261 I HN 0.297 nan 8.210 nan 0.000 0.423 262 G N 2.118 110.939 108.800 0.036 0.000 2.758 262 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.686 262 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.686 262 G C -0.109 174.821 174.900 0.050 0.000 1.389 262 G CA 0.028 45.150 45.100 0.036 0.000 0.845 262 G HN 0.484 nan 8.290 nan 0.000 0.572 263 N N -0.918 117.813 118.700 0.052 0.000 2.187 263 N HA 0.161 4.900 4.740 -0.002 0.000 0.212 263 N C 0.298 175.860 175.510 0.087 0.000 1.152 263 N CA 0.063 53.149 53.050 0.060 0.000 0.872 263 N CB 0.550 39.064 38.487 0.045 0.000 1.025 263 N HN 0.529 nan 8.380 nan 0.000 0.514 264 K N 0.309 120.777 120.400 0.113 0.000 2.095 264 K HA 0.269 4.588 4.320 -0.002 0.000 0.252 264 K C -0.273 176.517 176.600 0.316 0.000 0.977 264 K CA -0.801 55.601 56.287 0.192 0.000 0.900 264 K CB 0.351 32.950 32.500 0.165 0.000 1.060 264 K HN 0.019 nan 8.250 nan 0.000 0.449 265 F N 0.284 120.264 119.950 0.049 0.000 3.091 265 F HA -0.216 4.310 4.527 -0.002 0.000 0.288 265 F C 0.237 176.072 175.800 0.058 0.000 0.907 265 F CA 0.366 58.405 58.000 0.064 0.000 1.028 265 F CB -1.463 37.584 39.000 0.077 0.000 1.022 265 F HN 0.421 nan 8.300 nan 0.000 0.665 266 L N -0.720 120.573 121.223 0.116 0.000 3.218 266 L HA 0.134 4.473 4.340 -0.002 0.000 0.279 266 L C 0.375 177.258 176.870 0.021 0.000 1.287 266 L CA -0.112 54.770 54.840 0.070 0.000 1.024 266 L CB 0.394 42.496 42.059 0.072 0.000 1.409 266 L HN -0.164 nan 8.230 nan 0.000 0.580 267 K N 1.081 121.467 120.400 -0.024 0.000 2.292 267 K HA 0.646 4.965 4.320 -0.002 0.000 0.270 267 K C 0.435 177.008 176.600 -0.045 0.000 1.062 267 K CA -0.385 55.877 56.287 -0.043 0.000 0.916 267 K CB 1.472 33.925 32.500 -0.077 0.000 1.166 267 K HN 0.309 nan 8.250 nan 0.000 0.458 268 A N 2.273 125.079 122.820 -0.023 0.000 2.466 268 A HA 0.542 4.861 4.320 -0.002 0.000 0.238 268 A C 0.523 178.076 177.584 -0.052 0.000 1.074 268 A CA 0.180 52.203 52.037 -0.024 0.000 0.774 268 A CB 0.082 19.076 19.000 -0.011 0.000 1.015 268 A HN 1.009 nan 8.150 nan 0.000 0.498 269 S N -0.143 115.512 115.700 -0.074 0.000 2.643 269 S HA 0.367 4.836 4.470 -0.002 0.000 0.270 269 S C 0.479 174.952 174.600 -0.212 0.000 1.166 269 S CA 0.083 58.204 58.200 -0.131 0.000 0.815 269 S CB 0.821 63.959 63.200 -0.104 0.000 1.139 269 S HN 1.771 nan 8.310 nan 0.000 0.472 270 V N 0.699 120.398 119.914 -0.358 0.000 2.546 270 V HA 0.339 4.458 4.120 -0.002 0.000 0.254 270 V C 0.965 176.891 176.094 -0.279 0.000 1.076 270 V CA 2.568 64.566 62.300 -0.503 0.000 1.087 270 V CB -0.505 30.870 31.823 -0.746 0.000 0.674 270 V HN 1.885 nan 8.190 nan 0.000 0.470 271 G N -1.075 107.608 108.800 -0.196 0.000 2.352 271 G HA2 0.268 4.227 3.960 -0.002 0.000 0.305 271 G HA3 0.268 4.227 3.960 -0.002 0.000 0.305 271 G C -0.827 174.018 174.900 -0.092 0.000 1.537 271 G CA -0.458 44.526 45.100 -0.193 0.000 0.959 271 G HN 0.816 nan 8.290 nan 0.000 0.668 272 F N 0.826 120.791 119.950 0.025 0.000 2.484 272 F HA 0.760 5.285 4.527 -0.002 0.000 0.360 272 F C 0.718 176.568 175.800 0.083 0.000 1.101 272 F CA -0.374 57.683 58.000 0.095 0.000 1.251 272 F CB 0.857 40.004 39.000 0.245 0.000 1.132 272 F HN 0.730 nan 8.300 nan 0.000 0.570 273 G N 0.452 109.461 108.800 0.349 0.000 3.122 273 G HA2 0.701 4.660 3.960 -0.002 0.000 0.180 273 G HA3 0.701 4.660 3.960 -0.002 0.000 0.180 273 G C -0.282 174.629 174.900 0.018 0.000 1.279 273 G CA -0.742 44.489 45.100 0.219 0.000 0.987 273 G HN 1.660 nan 8.290 nan 0.000 0.589 274 G N -1.856 106.644 108.800 -0.499 0.000 2.663 274 G HA2 0.246 4.204 3.960 -0.002 0.000 0.686 274 G HA3 0.246 4.204 3.960 -0.002 0.000 0.686 274 G C 0.913 175.441 174.900 -0.621 0.000 1.246 274 G CA 0.625 44.907 45.100 -1.363 0.000 0.795 274 G HN 1.834 nan 8.290 nan 0.000 0.627 275 S N -1.515 113.821 115.700 -0.606 0.000 2.474 275 S HA -0.042 4.427 4.470 -0.002 0.000 0.235 275 S C 2.015 176.518 174.600 -0.162 0.000 0.997 275 S CA 2.230 60.254 58.200 -0.293 0.000 0.949 275 S CB -0.149 62.897 63.200 -0.257 0.000 0.766 275 S HN 1.149 nan 8.310 nan 0.000 0.517 276 C N -0.160 119.031 119.300 -0.181 0.000 2.464 276 C HA 0.439 4.897 4.460 -0.002 0.000 0.348 276 C C 2.201 177.266 174.990 0.124 0.000 1.367 276 C CA -0.475 58.520 59.018 -0.038 0.000 2.012 276 C CB -1.267 26.444 27.740 -0.047 0.000 2.434 276 C HN 0.457 nan 8.230 nan 0.000 0.536 277 F N 2.043 121.963 119.950 -0.051 0.000 2.043 277 F HA -0.219 4.307 4.527 -0.001 0.000 0.297 277 F C 2.660 178.473 175.800 0.020 0.000 1.121 277 F CA 1.909 59.853 58.000 -0.095 0.000 1.199 277 F CB -1.483 37.309 39.000 -0.348 0.000 0.968 277 F HN 0.353 nan 8.300 nan 0.000 0.478 278 Q N 0.756 120.779 119.800 0.372 0.000 2.030 278 Q HA -0.263 4.076 4.340 -0.002 0.000 0.204 278 Q C 2.250 178.346 176.000 0.159 0.000 0.986 278 Q CA 2.532 58.512 55.803 0.296 0.000 0.843 278 Q CB -0.184 28.701 28.738 0.245 0.000 0.904 278 Q HN 0.569 nan 8.270 nan 0.000 0.420 279 K N -0.579 119.889 120.400 0.114 0.000 2.097 279 K HA -0.166 4.153 4.320 -0.002 0.000 0.206 279 K C 1.308 177.943 176.600 0.059 0.000 1.049 279 K CA 1.689 58.017 56.287 0.067 0.000 0.933 279 K CB -0.140 32.385 32.500 0.041 0.000 0.717 279 K HN 0.127 nan 8.250 nan 0.000 0.442 280 D N 1.289 121.731 120.400 0.070 0.000 2.117 280 D HA -0.107 4.532 4.640 -0.002 0.000 0.198 280 D C 2.147 178.456 176.300 0.015 0.000 0.982 280 D CA 1.124 55.151 54.000 0.044 0.000 0.828 280 D CB -0.262 40.574 40.800 0.060 0.000 0.967 280 D HN 0.078 nan 8.370 nan 0.000 0.464 281 V N 0.956 120.885 119.914 0.025 0.000 2.407 281 V HA -0.193 3.925 4.120 -0.002 0.000 0.248 281 V C 2.575 178.708 176.094 0.065 0.000 1.055 281 V CA 1.105 63.413 62.300 0.014 0.000 1.049 281 V CB -0.417 31.449 31.823 0.072 0.000 0.662 281 V HN 0.195 nan 8.190 nan 0.000 0.455 282 L N 0.273 121.547 121.223 0.085 0.000 2.093 282 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 282 L C 2.564 179.495 176.870 0.102 0.000 1.085 282 L CA 1.519 56.416 54.840 0.096 0.000 0.755 282 L CB -0.728 41.376 42.059 0.074 0.000 0.904 282 L HN 0.414 nan 8.230 nan 0.000 0.435 283 N N 1.033 119.775 118.700 0.070 0.000 2.036 283 N HA -0.251 4.488 4.740 -0.002 0.000 0.195 283 N C 1.877 177.449 175.510 0.104 0.000 1.037 283 N CA 1.743 54.842 53.050 0.081 0.000 0.855 283 N CB -0.323 38.189 38.487 0.043 0.000 1.033 283 N HN 0.151 nan 8.380 nan 0.000 0.423 284 L N 0.598 121.844 121.223 0.039 0.000 2.012 284 L HA -0.110 4.228 4.340 -0.002 0.000 0.210 284 L C 2.394 179.301 176.870 0.061 0.000 1.073 284 L CA 1.317 56.155 54.840 -0.003 0.000 0.748 284 L CB -0.729 41.240 42.059 -0.148 0.000 0.891 284 L HN 0.047 nan 8.230 nan 0.000 0.431 285 V N -1.305 118.676 119.914 0.112 0.000 2.343 285 V HA -0.336 3.783 4.120 -0.002 0.000 0.247 285 V C 2.239 178.418 176.094 0.143 0.000 1.051 285 V CA 2.052 64.444 62.300 0.154 0.000 1.036 285 V CB -0.894 31.032 31.823 0.172 0.000 0.654 285 V HN 0.605 nan 8.190 nan 0.000 0.451 286 Y N 0.433 120.756 120.300 0.038 0.000 2.181 286 Y HA -0.237 4.312 4.550 -0.002 0.000 0.288 286 Y C 2.227 178.139 175.900 0.020 0.000 1.146 286 Y CA 1.849 59.964 58.100 0.024 0.000 1.164 286 Y CB -0.226 38.240 38.460 0.011 0.000 0.982 286 Y HN 0.235 nan 8.280 nan 0.000 0.515 287 L N -0.272 120.988 121.223 0.061 0.000 2.042 287 L HA -0.240 4.098 4.340 -0.002 0.000 0.210 287 L C 2.335 179.170 176.870 -0.058 0.000 1.076 287 L CA 2.080 56.910 54.840 -0.016 0.000 0.749 287 L CB -1.255 40.830 42.059 0.043 0.000 0.893 287 L HN 0.399 nan 8.230 nan 0.000 0.432 288 C N -0.003 119.292 119.300 -0.007 0.000 2.413 288 C HA -0.157 4.302 4.460 -0.002 0.000 0.276 288 C C 2.563 177.529 174.990 -0.040 0.000 1.236 288 C CA 1.162 60.185 59.018 0.008 0.000 1.735 288 C CB -1.100 26.686 27.740 0.077 0.000 2.031 288 C HN 0.619 nan 8.230 nan 0.000 0.474 289 E N 0.954 121.105 120.200 -0.082 0.000 2.110 289 E HA -0.139 4.210 4.350 -0.002 0.000 0.193 289 E C 2.325 178.817 176.600 -0.179 0.000 0.988 289 E CA 1.291 57.620 56.400 -0.118 0.000 0.804 289 E CB -0.258 29.363 29.700 -0.131 0.000 0.745 289 E HN 0.677 nan 8.360 nan 0.000 0.458 290 A N 0.878 123.531 122.820 -0.278 0.000 1.972 290 A HA -0.105 4.214 4.320 -0.002 0.000 0.219 290 A C 1.944 179.453 177.584 -0.125 0.000 1.169 290 A CA 0.955 52.849 52.037 -0.238 0.000 0.635 290 A CB -0.319 18.507 19.000 -0.291 0.000 0.810 290 A HN 0.152 nan 8.150 nan 0.000 0.446 291 L N -0.761 120.406 121.223 -0.092 0.000 2.629 291 L HA 0.121 4.459 4.340 -0.002 0.000 0.230 291 L C 0.563 177.409 176.870 -0.040 0.000 1.151 291 L CA 0.006 54.813 54.840 -0.055 0.000 0.924 291 L CB -0.409 41.629 42.059 -0.036 0.000 1.137 291 L HN 0.470 nan 8.230 nan 0.000 0.457 292 N N 1.363 120.036 118.700 -0.045 0.000 2.756 292 N HA -0.208 4.531 4.740 -0.002 0.000 0.248 292 N C -0.670 174.831 175.510 -0.015 0.000 1.062 292 N CA 0.612 53.644 53.050 -0.030 0.000 0.696 292 N CB -1.197 37.275 38.487 -0.026 0.000 0.946 292 N HN 0.344 nan 8.380 nan 0.000 0.548 293 L N 0.400 121.619 121.223 -0.007 0.000 2.732 293 L HA 0.335 4.674 4.340 -0.002 0.000 0.246 293 L C -1.302 175.584 176.870 0.027 0.000 1.407 293 L CA -1.333 53.514 54.840 0.013 0.000 0.861 293 L CB 1.174 43.250 42.059 0.028 0.000 1.161 293 L HN 0.003 nan 8.230 nan 0.000 0.510 294 P HA -0.117 nan 4.420 nan 0.000 0.221 294 P C 0.891 178.215 177.300 0.040 0.000 1.150 294 P CA 1.129 64.244 63.100 0.025 0.000 0.800 294 P CB 0.599 32.306 31.700 0.012 0.000 0.787 295 E N -0.072 120.147 120.200 0.032 0.000 2.072 295 E HA -0.094 4.254 4.350 -0.002 0.000 0.191 295 E C 2.135 178.772 176.600 0.063 0.000 0.985 295 E CA 0.923 57.342 56.400 0.033 0.000 0.801 295 E CB -1.119 28.585 29.700 0.007 0.000 0.750 295 E HN 0.039 nan 8.360 nan 0.000 0.452 296 V N 1.015 120.975 119.914 0.077 0.000 2.358 296 V HA -0.233 3.886 4.120 -0.002 0.000 0.246 296 V C 2.228 178.478 176.094 0.261 0.000 1.047 296 V CA 1.629 64.022 62.300 0.154 0.000 1.035 296 V CB -0.873 31.050 31.823 0.166 0.000 0.658 296 V HN 0.341 nan 8.190 nan 0.000 0.452 297 A N 1.727 124.657 122.820 0.183 0.000 1.873 297 A HA -0.286 4.032 4.320 -0.002 0.000 0.218 297 A C 2.375 180.055 177.584 0.160 0.000 1.193 297 A CA 2.443 54.587 52.037 0.178 0.000 0.629 297 A CB -0.579 18.483 19.000 0.102 0.000 0.826 297 A HN 0.708 nan 8.150 nan 0.000 0.447 298 R N -2.405 118.158 120.500 0.105 0.000 2.148 298 R HA -0.108 4.231 4.340 -0.002 0.000 0.223 298 R C 2.072 178.386 176.300 0.023 0.000 1.088 298 R CA 1.498 57.633 56.100 0.059 0.000 0.985 298 R CB -0.772 29.547 30.300 0.032 0.000 0.880 298 R HN 0.509 nan 8.270 nan 0.000 0.451 299 Y N 0.931 121.168 120.300 -0.104 0.000 2.070 299 Y HA -0.239 4.310 4.550 -0.002 0.000 0.280 299 Y C 1.514 177.201 175.900 -0.356 0.000 1.148 299 Y CA 1.877 59.806 58.100 -0.286 0.000 1.125 299 Y CB -0.334 37.877 38.460 -0.416 0.000 0.975 299 Y HN 0.047 nan 8.280 nan 0.000 0.492 300 W N -0.088 121.265 121.300 0.088 0.000 2.467 300 W HA -0.078 4.582 4.660 -0.001 0.000 0.275 300 W C 2.514 179.016 176.519 -0.029 0.000 1.239 300 W CA 0.936 58.283 57.345 0.003 0.000 1.266 300 W CB -0.493 29.014 29.460 0.078 0.000 1.112 300 W HN 0.120 nan 8.180 nan 0.000 0.576 301 Q N 0.566 120.464 119.800 0.162 0.000 2.181 301 Q HA -0.238 4.101 4.340 -0.002 0.000 0.205 301 Q C 2.096 178.114 176.000 0.030 0.000 0.980 301 Q CA 1.604 57.466 55.803 0.098 0.000 0.862 301 Q CB -0.455 28.327 28.738 0.073 0.000 0.905 301 Q HN 0.141 nan 8.270 nan 0.000 0.429 302 Q N -0.661 119.101 119.800 -0.063 0.000 2.181 302 Q HA -0.106 4.233 4.340 -0.002 0.000 0.205 302 Q C 2.081 178.047 176.000 -0.056 0.000 0.980 302 Q CA 1.342 57.081 55.803 -0.107 0.000 0.862 302 Q CB -0.284 28.314 28.738 -0.233 0.000 0.905 302 Q HN 0.361 nan 8.270 nan 0.000 0.429 303 V N 0.960 120.866 119.914 -0.012 0.000 2.343 303 V HA -0.248 3.871 4.120 -0.002 0.000 0.247 303 V C 2.233 178.439 176.094 0.187 0.000 1.051 303 V CA 1.263 63.625 62.300 0.103 0.000 1.036 303 V CB -0.462 31.471 31.823 0.183 0.000 0.654 303 V HN 0.251 nan 8.190 nan 0.000 0.451 304 I N 0.143 120.808 120.570 0.160 0.000 2.233 304 I HA -0.131 4.038 4.170 -0.002 0.000 0.243 304 I C 2.297 178.425 176.117 0.019 0.000 1.093 304 I CA 1.392 62.761 61.300 0.115 0.000 1.380 304 I CB -1.461 36.606 38.000 0.111 0.000 1.067 304 I HN 0.306 nan 8.210 nan 0.000 0.413 305 D N 0.502 120.914 120.400 0.021 0.000 2.133 305 D HA -0.241 4.398 4.640 -0.002 0.000 0.195 305 D C 2.101 178.414 176.300 0.022 0.000 0.997 305 D CA 1.262 55.266 54.000 0.006 0.000 0.840 305 D CB -0.276 40.516 40.800 -0.013 0.000 0.947 305 D HN 0.185 nan 8.370 nan 0.000 0.452 306 M N 0.765 120.379 119.600 0.023 0.000 2.117 306 M HA -0.119 4.360 4.480 -0.002 0.000 0.262 306 M C 1.551 177.879 176.300 0.047 0.000 1.065 306 M CA 1.419 56.762 55.300 0.072 0.000 1.114 306 M CB -0.586 32.045 32.600 0.051 0.000 1.361 306 M HN -0.140 nan 8.290 nan 0.000 0.408 307 N N 0.340 118.999 118.700 -0.069 0.000 2.120 307 N HA -0.171 4.568 4.740 -0.002 0.000 0.188 307 N C 1.165 176.536 175.510 -0.230 0.000 1.024 307 N CA 1.875 54.757 53.050 -0.280 0.000 0.852 307 N CB -0.235 37.821 38.487 -0.718 0.000 1.003 307 N HN 0.409 nan 8.380 nan 0.000 0.424 308 D N -0.919 119.392 120.400 -0.149 0.000 2.117 308 D HA -0.181 4.458 4.640 -0.002 0.000 0.197 308 D C 1.624 177.926 176.300 0.004 0.000 0.987 308 D CA 0.810 54.755 54.000 -0.092 0.000 0.829 308 D CB -0.599 40.174 40.800 -0.045 0.000 0.961 308 D HN 0.401 nan 8.370 nan 0.000 0.460 309 Y N 1.602 121.856 120.300 -0.077 0.000 2.165 309 Y HA -0.269 4.280 4.550 -0.002 0.000 0.286 309 Y C 2.419 178.286 175.900 -0.054 0.000 1.155 309 Y CA 1.889 59.953 58.100 -0.059 0.000 1.164 309 Y CB -0.430 37.999 38.460 -0.052 0.000 0.978 309 Y HN -0.120 nan 8.280 nan 0.000 0.513 310 Q N 0.495 120.159 119.800 -0.228 0.000 2.084 310 Q HA -0.167 4.172 4.340 -0.002 0.000 0.202 310 Q C 2.311 178.179 176.000 -0.221 0.000 0.978 310 Q CA 2.078 57.696 55.803 -0.308 0.000 0.844 310 Q CB -0.191 28.446 28.738 -0.169 0.000 0.898 310 Q HN 0.496 nan 8.270 nan 0.000 0.426 311 R N -0.604 119.810 120.500 -0.144 0.000 2.070 311 R HA -0.079 4.259 4.340 -0.002 0.000 0.233 311 R C 2.515 178.818 176.300 0.005 0.000 1.137 311 R CA 1.601 57.689 56.100 -0.020 0.000 0.945 311 R CB -0.344 29.968 30.300 0.019 0.000 0.845 311 R HN 0.184 nan 8.270 nan 0.000 0.430 312 R N 1.272 121.712 120.500 -0.099 0.000 2.091 312 R HA -0.165 4.174 4.340 -0.002 0.000 0.238 312 R C 2.416 178.524 176.300 -0.320 0.000 1.136 312 R CA 1.940 57.840 56.100 -0.334 0.000 0.959 312 R CB -0.091 30.085 30.300 -0.207 0.000 0.856 312 R HN 0.242 nan 8.270 nan 0.000 0.437 313 R N -0.961 119.358 120.500 -0.302 0.000 2.115 313 R HA -0.128 4.211 4.340 -0.002 0.000 0.226 313 R C 2.011 178.210 176.300 -0.168 0.000 1.100 313 R CA 1.324 57.251 56.100 -0.288 0.000 0.980 313 R CB -0.770 29.227 30.300 -0.504 0.000 0.875 313 R HN 0.194 nan 8.270 nan 0.000 0.445 314 F N 2.358 122.148 119.950 -0.266 0.000 2.075 314 F HA -0.033 4.493 4.527 -0.002 0.000 0.297 314 F C 2.566 178.219 175.800 -0.246 0.000 1.113 314 F CA 1.522 59.401 58.000 -0.201 0.000 1.218 314 F CB -0.648 38.268 39.000 -0.140 0.000 0.984 314 F HN 0.134 nan 8.300 nan 0.000 0.472 315 A N -0.533 122.182 122.820 -0.175 0.000 1.892 315 A HA -0.236 4.083 4.320 -0.002 0.000 0.218 315 A C 2.370 179.721 177.584 -0.388 0.000 1.188 315 A CA 2.378 54.234 52.037 -0.301 0.000 0.631 315 A CB -1.381 17.466 19.000 -0.255 0.000 0.822 315 A HN 0.449 nan 8.150 nan 0.000 0.447 316 S N -1.145 114.348 115.700 -0.345 0.000 2.402 316 S HA -0.131 4.337 4.470 -0.002 0.000 0.229 316 S C 2.048 176.473 174.600 -0.292 0.000 1.021 316 S CA 1.071 59.100 58.200 -0.285 0.000 0.974 316 S CB -0.332 62.736 63.200 -0.220 0.000 0.800 316 S HN 0.639 nan 8.310 nan 0.000 0.484 317 R N 1.029 121.330 120.500 -0.332 0.000 2.081 317 R HA -0.047 4.292 4.340 -0.002 0.000 0.235 317 R C 2.064 178.071 176.300 -0.488 0.000 1.131 317 R CA 1.342 57.254 56.100 -0.314 0.000 0.960 317 R CB -0.415 29.723 30.300 -0.269 0.000 0.856 317 R HN 0.389 nan 8.270 nan 0.000 0.436 318 I N 0.574 120.638 120.570 -0.844 0.000 2.179 318 I HA -0.291 3.878 4.170 -0.002 0.000 0.242 318 I C 2.256 177.977 176.117 -0.660 0.000 1.088 318 I CA 1.259 61.844 61.300 -1.191 0.000 1.357 318 I CB -0.168 37.098 38.000 -1.223 0.000 1.051 318 I HN 0.169 nan 8.210 nan 0.000 0.409 319 I N 0.474 120.766 120.570 -0.462 0.000 2.202 319 I HA -0.279 3.889 4.170 -0.002 0.000 0.242 319 I C 2.043 177.996 176.117 -0.273 0.000 1.091 319 I CA 1.330 62.438 61.300 -0.320 0.000 1.368 319 I CB -0.492 37.368 38.000 -0.233 0.000 1.058 319 I HN 0.200 nan 8.210 nan 0.000 0.410 320 D N 0.495 120.752 120.400 -0.239 0.000 2.117 320 D HA -0.132 4.506 4.640 -0.002 0.000 0.197 320 D C 2.407 178.594 176.300 -0.187 0.000 0.987 320 D CA 1.348 55.252 54.000 -0.160 0.000 0.829 320 D CB -0.197 40.535 40.800 -0.113 0.000 0.961 320 D HN 0.176 nan 8.370 nan 0.000 0.460 321 S N 0.150 115.695 115.700 -0.260 0.000 2.383 321 S HA -0.063 4.406 4.470 -0.002 0.000 0.227 321 S C 1.253 175.383 174.600 -0.783 0.000 1.026 321 S CA 0.304 58.311 58.200 -0.322 0.000 0.981 321 S CB 0.029 63.145 63.200 -0.140 0.000 0.818 321 S HN 0.112 nan 8.310 nan 0.000 0.472 322 L N 1.973 122.707 121.223 -0.816 0.000 2.919 322 L HA 0.353 4.691 4.340 -0.002 0.000 0.242 322 L C -0.418 176.121 176.870 -0.552 0.000 1.366 322 L CA 0.256 54.539 54.840 -0.930 0.000 1.212 322 L CB -1.751 39.936 42.059 -0.619 0.000 1.604 322 L HN 0.226 nan 8.230 nan 0.000 0.433 323 F N -1.087 118.806 119.950 -0.095 0.000 3.057 323 F HA -0.409 4.116 4.527 -0.002 0.000 0.287 323 F C 1.031 176.794 175.800 -0.062 0.000 0.834 323 F CA 0.406 58.381 58.000 -0.041 0.000 1.147 323 F CB -2.495 36.503 39.000 -0.004 0.000 1.245 323 F HN 0.543 nan 8.300 nan 0.000 0.509 324 N N -1.582 117.118 118.700 0.000 0.000 2.753 324 N HA -0.204 4.535 4.740 -0.002 0.000 0.251 324 N C -0.138 175.349 175.510 -0.038 0.000 1.097 324 N CA 1.222 54.254 53.050 -0.030 0.000 0.786 324 N CB -0.860 37.630 38.487 0.005 0.000 1.137 324 N HN 0.638 nan 8.380 nan 0.000 0.566 325 T N -1.349 113.176 114.554 -0.049 0.000 3.172 325 T HA 0.498 4.847 4.350 -0.002 0.000 0.320 325 T C 0.169 174.799 174.700 -0.115 0.000 1.085 325 T CA -0.227 61.836 62.100 -0.062 0.000 1.052 325 T CB 1.297 70.152 68.868 -0.022 0.000 1.107 325 T HN 0.361 nan 8.240 nan 0.000 0.458 326 V N 1.589 121.422 119.914 -0.136 0.000 3.477 326 V HA 0.416 4.534 4.120 -0.002 0.000 0.297 326 V C 0.802 176.796 176.094 -0.167 0.000 1.433 326 V CA -0.173 62.021 62.300 -0.177 0.000 1.052 326 V CB -0.379 31.336 31.823 -0.180 0.000 0.895 326 V HN 0.828 nan 8.190 nan 0.000 0.438 327 T N 2.991 117.465 114.554 -0.133 0.000 2.905 327 T HA 0.110 4.459 4.350 -0.002 0.000 0.299 327 T C 0.576 175.165 174.700 -0.185 0.000 1.024 327 T CA 1.314 63.330 62.100 -0.141 0.000 1.151 327 T CB -0.030 68.788 68.868 -0.084 0.000 0.987 327 T HN 0.699 nan 8.240 nan 0.000 0.535 328 D N 0.350 120.552 120.400 -0.331 0.000 3.059 328 D HA -0.145 4.494 4.640 -0.002 0.000 0.213 328 D C 0.092 176.251 176.300 -0.235 0.000 1.144 328 D CA 1.167 54.917 54.000 -0.418 0.000 0.975 328 D CB -0.597 40.148 40.800 -0.091 0.000 1.125 328 D HN 0.599 nan 8.370 nan 0.000 0.412 329 K N 0.915 121.186 120.400 -0.215 0.000 2.205 329 K HA 0.301 4.619 4.320 -0.002 0.000 0.279 329 K C 0.548 177.196 176.600 0.081 0.000 1.027 329 K CA -0.440 55.788 56.287 -0.100 0.000 0.932 329 K CB 1.804 34.078 32.500 -0.377 0.000 1.032 329 K HN -0.027 nan 8.250 nan 0.000 0.466 330 K N 3.952 124.528 120.400 0.293 0.000 2.276 330 K HA 0.253 4.572 4.320 -0.002 0.000 0.283 330 K C -0.844 175.888 176.600 0.220 0.000 1.044 330 K CA -0.149 56.293 56.287 0.257 0.000 0.944 330 K CB 0.428 33.015 32.500 0.145 0.000 1.012 330 K HN 0.488 nan 8.250 nan 0.000 0.472 331 I N 3.342 124.030 120.570 0.196 0.000 2.569 331 I HA 0.293 4.462 4.170 -0.002 0.000 0.290 331 I C -0.572 175.648 176.117 0.171 0.000 1.088 331 I CA -1.097 60.302 61.300 0.165 0.000 1.047 331 I CB 2.100 40.167 38.000 0.111 0.000 1.237 331 I HN 0.671 nan 8.210 nan 0.000 0.421 332 A N 7.503 130.410 122.820 0.145 0.000 2.320 332 A HA 0.658 4.976 4.320 -0.002 0.000 0.287 332 A C -0.381 177.280 177.584 0.129 0.000 1.181 332 A CA -0.285 51.830 52.037 0.130 0.000 0.831 332 A CB 0.197 19.243 19.000 0.077 0.000 1.102 332 A HN 0.529 nan 8.150 nan 0.000 0.513 333 I N 4.289 124.948 120.570 0.148 0.000 2.330 333 I HA 0.215 4.384 4.170 -0.002 0.000 0.286 333 I C -0.449 175.741 176.117 0.122 0.000 1.025 333 I CA -0.046 61.347 61.300 0.155 0.000 1.197 333 I CB 0.717 38.852 38.000 0.225 0.000 1.358 333 I HN 0.500 nan 8.210 nan 0.000 0.467 334 L N 5.945 127.159 121.223 -0.015 0.000 2.262 334 L HA 0.668 5.007 4.340 -0.002 0.000 0.288 334 L C 0.535 177.379 176.870 -0.044 0.000 1.035 334 L CA -0.405 54.281 54.840 -0.256 0.000 0.820 334 L CB 1.110 42.606 42.059 -0.938 0.000 1.204 334 L HN 0.866 nan 8.230 nan 0.000 0.424 335 G N 2.221 111.241 108.800 0.367 0.000 3.355 335 G HA2 -0.203 3.755 3.960 -0.002 0.000 0.686 335 G HA3 -0.203 3.755 3.960 -0.002 0.000 0.686 335 G C -0.805 174.364 174.900 0.448 0.000 1.097 335 G CA -0.633 44.830 45.100 0.605 0.000 0.881 335 G HN 0.532 nan 8.290 nan 0.000 0.550 336 F N 2.108 122.223 119.950 0.275 0.000 2.784 336 F HA 0.627 5.153 4.527 -0.002 0.000 0.316 336 F C 1.855 177.773 175.800 0.197 0.000 1.026 336 F CA 1.171 59.279 58.000 0.180 0.000 1.188 336 F CB 0.338 39.402 39.000 0.107 0.000 0.999 336 F HN 1.025 nan 8.300 nan 0.000 0.605 337 A N 0.794 123.851 122.820 0.395 0.000 2.507 337 A HA 0.113 4.432 4.320 -0.002 0.000 0.235 337 A C 0.868 178.500 177.584 0.080 0.000 1.070 337 A CA 0.224 52.419 52.037 0.262 0.000 0.768 337 A CB -0.551 18.638 19.000 0.315 0.000 1.011 337 A HN 0.558 nan 8.150 nan 0.000 0.502 338 F N 0.281 120.218 119.950 -0.021 0.000 2.502 338 F HA 0.219 4.744 4.527 -0.002 0.000 0.298 338 F C 0.667 176.402 175.800 -0.109 0.000 1.111 338 F CA 0.690 58.648 58.000 -0.070 0.000 1.445 338 F CB -0.192 38.767 39.000 -0.068 0.000 1.081 338 F HN 0.630 nan 8.300 nan 0.000 0.558 339 K N 0.484 120.367 120.400 -0.862 0.000 2.556 339 K HA 0.342 4.661 4.320 -0.002 0.000 0.289 339 K C -1.372 174.727 176.600 -0.836 0.000 1.040 339 K CA -1.207 54.629 56.287 -0.751 0.000 0.894 339 K CB 1.272 33.284 32.500 -0.813 0.000 1.547 339 K HN 0.145 nan 8.250 nan 0.000 0.417 340 K N 0.077 119.967 120.400 -0.851 0.000 2.102 340 K HA 0.222 4.540 4.320 -0.002 0.000 0.244 340 K C -0.799 175.345 176.600 -0.760 0.000 1.021 340 K CA 0.081 55.606 56.287 -1.271 0.000 0.913 340 K CB 0.348 32.232 32.500 -1.028 0.000 1.062 340 K HN 0.645 nan 8.250 nan 0.000 0.485 341 D N -0.711 119.312 120.400 -0.628 0.000 2.945 341 D HA -0.152 4.486 4.640 -0.002 0.000 0.225 341 D C -0.852 175.571 176.300 0.206 0.000 1.158 341 D CA 1.659 55.716 54.000 0.095 0.000 0.805 341 D CB -1.336 39.472 40.800 0.014 0.000 1.098 341 D HN 0.728 nan 8.370 nan 0.000 0.426 342 T N -2.368 112.315 114.554 0.216 0.000 2.883 342 T HA 0.601 4.950 4.350 -0.002 0.000 0.301 342 T C 0.902 175.879 174.700 0.461 0.000 1.158 342 T CA 0.057 62.352 62.100 0.325 0.000 1.007 342 T CB 1.786 70.696 68.868 0.069 0.000 1.186 342 T HN -0.050 nan 8.240 nan 0.000 0.499 343 G N 1.219 110.286 108.800 0.446 0.000 3.233 343 G HA2 0.195 4.154 3.960 -0.002 0.000 0.234 343 G HA3 0.195 4.154 3.960 -0.002 0.000 0.234 343 G C 0.105 175.195 174.900 0.317 0.000 1.137 343 G CA -0.152 45.150 45.100 0.336 0.000 0.763 343 G HN 0.645 nan 8.290 nan 0.000 0.549 344 D N 0.712 121.313 120.400 0.336 0.000 2.308 344 D HA 0.279 4.917 4.640 -0.002 0.000 0.251 344 D C 1.527 178.035 176.300 0.348 0.000 1.127 344 D CA 0.113 54.283 54.000 0.283 0.000 0.876 344 D CB 1.562 42.418 40.800 0.093 0.000 1.176 344 D HN 0.062 nan 8.370 nan 0.000 0.446 345 T N 0.254 114.956 114.554 0.247 0.000 3.044 345 T HA 0.210 4.559 4.350 -0.002 0.000 0.260 345 T C 0.876 175.635 174.700 0.099 0.000 1.019 345 T CA -0.424 61.814 62.100 0.230 0.000 0.921 345 T CB 0.027 69.068 68.868 0.289 0.000 1.053 345 T HN 0.235 nan 8.240 nan 0.000 0.533 346 R N 2.628 123.122 120.500 -0.010 0.000 2.502 346 R HA 0.068 4.407 4.340 -0.002 0.000 0.292 346 R C 0.143 176.364 176.300 -0.131 0.000 0.998 346 R CA 0.172 56.213 56.100 -0.099 0.000 1.056 346 R CB -0.027 30.164 30.300 -0.183 0.000 0.939 346 R HN 0.280 nan 8.270 nan 0.000 0.411 347 E N -0.367 119.821 120.200 -0.020 0.000 2.805 347 E HA -0.236 4.113 4.350 -0.002 0.000 0.266 347 E C -0.309 176.368 176.600 0.127 0.000 1.092 347 E CA 1.086 57.545 56.400 0.098 0.000 0.781 347 E CB -1.400 28.340 29.700 0.067 0.000 1.379 347 E HN 0.618 nan 8.360 nan 0.000 0.433 348 S N -0.265 115.469 115.700 0.058 0.000 2.546 348 S HA 0.115 4.584 4.470 -0.002 0.000 0.290 348 S C 1.515 176.146 174.600 0.052 0.000 1.290 348 S CA 0.515 58.743 58.200 0.046 0.000 1.069 348 S CB 0.875 64.024 63.200 -0.086 0.000 0.846 348 S HN 0.231 nan 8.310 nan 0.000 0.495 349 S N 3.895 119.631 115.700 0.061 0.000 2.419 349 S HA -0.099 4.370 4.470 -0.002 0.000 0.235 349 S C 2.131 176.736 174.600 0.009 0.000 1.019 349 S CA 1.465 59.709 58.200 0.073 0.000 0.982 349 S CB -0.330 62.854 63.200 -0.027 0.000 0.789 349 S HN 0.802 nan 8.310 nan 0.000 0.490 350 S N 1.742 117.350 115.700 -0.153 0.000 2.387 350 S HA -0.085 4.383 4.470 -0.002 0.000 0.230 350 S C 1.724 176.073 174.600 -0.418 0.000 1.035 350 S CA 1.153 59.171 58.200 -0.304 0.000 1.014 350 S CB -0.435 62.428 63.200 -0.562 0.000 0.836 350 S HN 0.478 nan 8.310 nan 0.000 0.466 351 I N -0.073 120.170 120.570 -0.545 0.000 2.179 351 I HA -0.221 3.948 4.170 -0.002 0.000 0.242 351 I C 2.050 177.981 176.117 -0.310 0.000 1.088 351 I CA 1.506 62.573 61.300 -0.387 0.000 1.357 351 I CB -0.403 37.338 38.000 -0.432 0.000 1.051 351 I HN 0.273 nan 8.210 nan 0.000 0.409 352 Y N 0.040 120.253 120.300 -0.145 0.000 2.263 352 Y HA -0.143 4.406 4.550 -0.002 0.000 0.292 352 Y C 2.431 178.260 175.900 -0.118 0.000 1.130 352 Y CA 0.785 58.769 58.100 -0.193 0.000 1.179 352 Y CB -0.171 38.203 38.460 -0.144 0.000 0.998 352 Y HN 0.041 nan 8.280 nan 0.000 0.532 353 I N -0.859 119.825 120.570 0.191 0.000 2.252 353 I HA -0.248 3.921 4.170 -0.002 0.000 0.245 353 I C 2.287 178.503 176.117 0.165 0.000 1.102 353 I CA 1.199 62.658 61.300 0.264 0.000 1.385 353 I CB -1.460 36.699 38.000 0.265 0.000 1.064 353 I HN 0.106 nan 8.210 nan 0.000 0.414 354 S N 0.889 116.651 115.700 0.103 0.000 2.359 354 S HA -0.194 4.274 4.470 -0.002 0.000 0.224 354 S C 1.974 176.607 174.600 0.054 0.000 1.035 354 S CA 1.385 59.652 58.200 0.111 0.000 1.018 354 S CB -0.170 63.146 63.200 0.194 0.000 0.876 354 S HN 0.429 nan 8.310 nan 0.000 0.448 355 K N -0.051 120.329 120.400 -0.034 0.000 2.057 355 K HA -0.079 4.240 4.320 -0.002 0.000 0.207 355 K C 1.935 178.503 176.600 -0.054 0.000 1.049 355 K CA 1.361 57.593 56.287 -0.092 0.000 0.931 355 K CB -0.347 32.022 32.500 -0.217 0.000 0.714 355 K HN 0.446 nan 8.250 nan 0.000 0.440 356 Y N 1.216 121.532 120.300 0.026 0.000 2.114 356 Y HA -0.261 4.287 4.550 -0.002 0.000 0.282 356 Y C 2.202 178.089 175.900 -0.021 0.000 1.165 356 Y CA 0.874 58.978 58.100 0.006 0.000 1.148 356 Y CB -0.184 38.278 38.460 0.004 0.000 0.972 356 Y HN -0.009 nan 8.280 nan 0.000 0.504 357 L N -0.994 120.310 121.223 0.135 0.000 2.109 357 L HA -0.226 4.113 4.340 -0.002 0.000 0.207 357 L C 2.280 179.168 176.870 0.029 0.000 1.086 357 L CA 1.085 55.952 54.840 0.045 0.000 0.760 357 L CB -0.443 41.630 42.059 0.024 0.000 0.910 357 L HN 0.348 nan 8.230 nan 0.000 0.437 358 M N -0.436 119.188 119.600 0.040 0.000 2.229 358 M HA -0.191 4.288 4.480 -0.002 0.000 0.264 358 M C 1.589 177.902 176.300 0.021 0.000 1.063 358 M CA 1.394 56.712 55.300 0.029 0.000 1.114 358 M CB -0.356 32.260 32.600 0.027 0.000 1.387 358 M HN 0.143 nan 8.290 nan 0.000 0.420 359 D N 0.343 120.762 120.400 0.032 0.000 2.218 359 D HA -0.135 4.504 4.640 -0.002 0.000 0.204 359 D C 1.786 178.098 176.300 0.020 0.000 0.976 359 D CA 1.029 55.050 54.000 0.034 0.000 0.853 359 D CB -0.212 40.629 40.800 0.069 0.000 0.939 359 D HN 0.362 nan 8.370 nan 0.000 0.481 360 E N -0.331 119.874 120.200 0.008 0.000 2.435 360 E HA 0.085 4.434 4.350 -0.002 0.000 0.195 360 E C 1.402 177.977 176.600 -0.043 0.000 1.029 360 E CA 0.604 56.990 56.400 -0.023 0.000 0.865 360 E CB 0.222 29.894 29.700 -0.046 0.000 0.833 360 E HN 0.303 nan 8.360 nan 0.000 0.510 361 G N 1.414 110.193 108.800 -0.035 0.000 2.137 361 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.237 361 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.237 361 G C 0.467 175.276 174.900 -0.152 0.000 1.002 361 G CA 0.231 45.296 45.100 -0.058 0.000 0.702 361 G HN 0.513 nan 8.290 nan 0.000 0.515 362 A N -0.270 122.480 122.820 -0.116 0.000 2.425 362 A HA 0.608 4.926 4.320 -0.002 0.000 0.242 362 A C 0.247 177.791 177.584 -0.066 0.000 1.077 362 A CA 0.062 52.013 52.037 -0.144 0.000 0.781 362 A CB 0.217 19.180 19.000 -0.060 0.000 1.020 362 A HN 0.662 nan 8.150 nan 0.000 0.494 363 H N 1.087 120.206 119.070 0.081 0.000 2.690 363 H HA 0.397 4.952 4.556 -0.002 0.000 0.289 363 H C -0.704 174.738 175.328 0.191 0.000 1.089 363 H CA -0.471 55.649 56.048 0.119 0.000 1.299 363 H CB 0.535 30.395 29.762 0.164 0.000 1.405 363 H HN 0.460 nan 8.280 nan 0.000 0.463 364 L N 4.554 125.919 121.223 0.236 0.000 2.292 364 L HA 0.273 4.612 4.340 -0.002 0.000 0.284 364 L C 0.199 177.157 176.870 0.147 0.000 1.065 364 L CA -0.399 54.563 54.840 0.204 0.000 0.806 364 L CB 0.731 42.866 42.059 0.128 0.000 1.175 364 L HN 0.657 nan 8.230 nan 0.000 0.431 365 H N 5.108 124.231 119.070 0.089 0.000 2.595 365 H HA 0.467 5.021 4.556 -0.002 0.000 0.313 365 H C -0.614 174.763 175.328 0.081 0.000 1.023 365 H CA -0.539 55.551 56.048 0.070 0.000 1.218 365 H CB 1.950 31.752 29.762 0.067 0.000 1.403 365 H HN 0.434 nan 8.280 nan 0.000 0.477 366 I N 3.807 124.452 120.570 0.125 0.000 2.404 366 I HA 0.163 4.332 4.170 -0.002 0.000 0.293 366 I C -0.853 175.347 176.117 0.139 0.000 0.992 366 I CA -0.824 60.546 61.300 0.118 0.000 1.149 366 I CB 1.366 39.367 38.000 0.001 0.000 1.315 366 I HN 0.472 nan 8.210 nan 0.000 0.446 367 Y N 5.929 126.264 120.300 0.057 0.000 2.425 367 Y HA 0.519 5.067 4.550 -0.002 0.000 0.344 367 Y C -1.319 174.653 175.900 0.120 0.000 0.969 367 Y CA -0.665 57.465 58.100 0.049 0.000 1.052 367 Y CB 1.590 40.072 38.460 0.037 0.000 1.215 367 Y HN 0.538 nan 8.280 nan 0.000 0.451 368 D N 7.181 127.067 120.400 -0.856 0.000 2.947 368 D HA 0.263 4.901 4.640 -0.002 0.000 0.224 368 D C -2.376 173.230 176.300 -1.157 0.000 1.230 368 D CA -1.848 51.719 54.000 -0.722 0.000 0.871 368 D CB 3.273 43.988 40.800 -0.142 0.000 1.671 368 D HN 0.373 nan 8.370 nan 0.000 0.507 369 P HA 0.021 nan 4.420 nan 0.000 0.233 369 P C 0.662 177.545 177.300 -0.697 0.000 1.167 369 P CA 0.669 63.239 63.100 -0.883 0.000 0.770 369 P CB 0.817 31.951 31.700 -0.943 0.000 0.837 370 K N -1.382 118.636 120.400 -0.637 0.000 2.511 370 K HA 0.172 4.491 4.320 -0.002 0.000 0.206 370 K C 0.178 176.685 176.600 -0.154 0.000 1.333 370 K CA 0.235 56.293 56.287 -0.382 0.000 0.957 370 K CB 0.430 32.748 32.500 -0.303 0.000 1.172 370 K HN -0.175 nan 8.250 nan 0.000 0.547 371 V N 4.490 124.353 119.914 -0.086 0.000 2.508 371 V HA 0.201 4.319 4.120 -0.002 0.000 0.281 371 V C -2.260 173.792 176.094 -0.070 0.000 1.041 371 V CA -1.572 60.734 62.300 0.009 0.000 1.016 371 V CB 0.643 32.533 31.823 0.111 0.000 0.984 371 V HN 0.137 nan 8.190 nan 0.000 0.478 372 P HA 0.150 nan 4.420 nan 0.000 0.268 372 P C 0.743 177.991 177.300 -0.087 0.000 1.204 372 P CA -0.408 62.650 63.100 -0.069 0.000 0.768 372 P CB 0.412 32.086 31.700 -0.044 0.000 0.842 373 R N 2.138 122.577 120.500 -0.102 0.000 2.139 373 R HA -0.220 4.119 4.340 -0.002 0.000 0.243 373 R C 0.903 177.137 176.300 -0.110 0.000 1.145 373 R CA 1.669 57.696 56.100 -0.121 0.000 0.976 373 R CB -0.762 29.480 30.300 -0.097 0.000 0.866 373 R HN 0.302 nan 8.270 nan 0.000 0.449 374 E N 0.701 120.855 120.200 -0.076 0.000 2.152 374 E HA -0.179 4.170 4.350 -0.002 0.000 0.192 374 E C 1.910 178.479 176.600 -0.052 0.000 0.983 374 E CA 1.188 57.553 56.400 -0.059 0.000 0.818 374 E CB -0.078 29.597 29.700 -0.042 0.000 0.758 374 E HN 0.368 nan 8.360 nan 0.000 0.467 375 Q N 0.407 120.181 119.800 -0.043 0.000 2.172 375 Q HA 0.015 4.354 4.340 -0.002 0.000 0.200 375 Q C 1.811 177.791 176.000 -0.033 0.000 0.964 375 Q CA 1.057 56.855 55.803 -0.008 0.000 0.855 375 Q CB -0.040 28.721 28.738 0.037 0.000 0.918 375 Q HN 0.332 nan 8.270 nan 0.000 0.444 376 I N -0.664 119.814 120.570 -0.153 0.000 2.226 376 I HA -0.245 3.924 4.170 -0.002 0.000 0.245 376 I C 1.941 177.921 176.117 -0.229 0.000 1.100 376 I CA 0.870 61.942 61.300 -0.381 0.000 1.374 376 I CB -0.371 37.255 38.000 -0.624 0.000 1.057 376 I HN 0.064 nan 8.210 nan 0.000 0.413 377 V N 0.587 120.410 119.914 -0.151 0.000 2.295 377 V HA -0.224 3.895 4.120 -0.002 0.000 0.246 377 V C 2.490 178.554 176.094 -0.050 0.000 1.049 377 V CA 1.471 63.714 62.300 -0.095 0.000 1.024 377 V CB -0.368 31.408 31.823 -0.077 0.000 0.648 377 V HN 0.222 nan 8.190 nan 0.000 0.447 378 V N 0.177 120.071 119.914 -0.033 0.000 2.343 378 V HA -0.254 3.865 4.120 -0.002 0.000 0.247 378 V C 2.259 178.359 176.094 0.009 0.000 1.051 378 V CA 2.161 64.456 62.300 -0.007 0.000 1.036 378 V CB -0.678 31.147 31.823 0.004 0.000 0.654 378 V HN 0.567 nan 8.190 nan 0.000 0.451 379 D N -0.057 120.364 120.400 0.035 0.000 2.178 379 D HA -0.066 4.573 4.640 -0.002 0.000 0.202 379 D C 1.889 178.218 176.300 0.049 0.000 0.974 379 D CA 1.140 55.186 54.000 0.076 0.000 0.841 379 D CB -0.022 40.919 40.800 0.234 0.000 0.953 379 D HN 0.359 nan 8.370 nan 0.000 0.478 380 L N 0.099 121.345 121.223 0.037 0.000 2.592 380 L HA 0.106 4.445 4.340 -0.002 0.000 0.227 380 L C 0.830 177.693 176.870 -0.010 0.000 1.127 380 L CA 0.014 54.865 54.840 0.019 0.000 0.884 380 L CB 0.235 42.308 42.059 0.024 0.000 1.065 380 L HN -0.207 nan 8.230 nan 0.000 0.457 381 S N -1.458 114.234 115.700 -0.013 0.000 2.669 381 S HA 0.420 4.888 4.470 -0.002 0.000 0.270 381 S C 0.473 175.064 174.600 -0.014 0.000 1.225 381 S CA -0.317 57.875 58.200 -0.014 0.000 0.991 381 S CB 0.597 63.788 63.200 -0.014 0.000 0.987 381 S HN 0.440 nan 8.310 nan 0.000 0.552 390 Q N 0.296 120.098 119.800 0.004 0.000 2.050 390 Q HA -0.094 4.245 4.340 -0.002 0.000 0.202 390 Q C 1.964 177.969 176.000 0.008 0.000 0.980 390 Q CA 1.482 57.292 55.803 0.011 0.000 0.840 390 Q CB 0.262 29.005 28.738 0.009 0.000 0.898 390 Q HN 0.333 nan 8.270 nan 0.000 0.424 391 V N 0.516 120.427 119.914 -0.005 0.000 2.287 391 V HA -0.302 3.816 4.120 -0.002 0.000 0.248 391 V C 2.256 178.335 176.094 -0.026 0.000 1.053 391 V CA 2.101 64.390 62.300 -0.017 0.000 1.027 391 V CB -0.671 31.136 31.823 -0.027 0.000 0.646 391 V HN 0.309 nan 8.190 nan 0.000 0.447 392 S N -0.532 115.154 115.700 -0.024 0.000 2.370 392 S HA -0.204 4.265 4.470 -0.002 0.000 0.226 392 S C 2.069 176.648 174.600 -0.035 0.000 1.033 392 S CA 1.611 59.791 58.200 -0.032 0.000 1.011 392 S CB -0.321 62.864 63.200 -0.024 0.000 0.852 392 S HN 0.557 nan 8.310 nan 0.000 0.457 393 R N 0.345 120.837 120.500 -0.012 0.000 2.090 393 R HA 0.160 4.499 4.340 -0.002 0.000 0.228 393 R C 1.842 178.150 176.300 0.013 0.000 1.110 393 R CA 0.890 56.989 56.100 -0.001 0.000 0.973 393 R CB -0.183 30.139 30.300 0.035 0.000 0.869 393 R HN 0.361 nan 8.270 nan 0.000 0.440 394 L N -0.196 121.055 121.223 0.046 0.000 2.537 394 L HA 0.211 4.550 4.340 -0.002 0.000 0.224 394 L C 0.160 177.056 176.870 0.045 0.000 1.065 394 L CA 0.017 54.935 54.840 0.130 0.000 0.860 394 L CB 0.700 42.834 42.059 0.124 0.000 1.086 394 L HN -0.127 nan 8.230 nan 0.000 0.482 395 V N 0.447 120.341 119.914 -0.033 0.000 2.398 395 V HA 0.350 4.469 4.120 -0.002 0.000 0.286 395 V C -0.157 175.830 176.094 -0.179 0.000 1.026 395 V CA -0.236 62.012 62.300 -0.086 0.000 0.868 395 V CB 1.563 33.347 31.823 -0.065 0.000 0.982 395 V HN 0.102 nan 8.190 nan 0.000 0.443 396 T N 5.929 120.301 114.554 -0.302 0.000 2.829 396 T HA 0.647 4.996 4.350 -0.002 0.000 0.280 396 T C -0.365 174.215 174.700 -0.200 0.000 0.999 396 T CA -0.241 61.657 62.100 -0.337 0.000 0.983 396 T CB 1.472 69.924 68.868 -0.694 0.000 0.968 396 T HN 0.366 nan 8.240 nan 0.000 0.446 397 I N 2.712 123.208 120.570 -0.123 0.000 2.312 397 I HA 0.281 4.450 4.170 -0.002 0.000 0.290 397 I C 0.374 176.489 176.117 -0.003 0.000 1.008 397 I CA -0.220 61.036 61.300 -0.074 0.000 1.226 397 I CB 1.148 39.084 38.000 -0.107 0.000 1.371 397 I HN 0.540 nan 8.210 nan 0.000 0.468 398 S N 4.408 120.153 115.700 0.075 0.000 2.585 398 S HA 0.345 4.814 4.470 -0.002 0.000 0.277 398 S C 1.224 175.934 174.600 0.183 0.000 1.241 398 S CA -0.621 57.659 58.200 0.133 0.000 1.041 398 S CB 1.736 65.041 63.200 0.176 0.000 0.987 398 S HN 0.719 nan 8.310 nan 0.000 0.512 399 K N 1.067 121.546 120.400 0.131 0.000 2.228 399 K HA 0.051 4.370 4.320 -0.002 0.000 0.202 399 K C 0.289 176.998 176.600 0.181 0.000 1.051 399 K CA 1.753 58.120 56.287 0.133 0.000 0.960 399 K CB -0.745 31.795 32.500 0.066 0.000 0.743 399 K HN 0.922 nan 8.250 nan 0.000 0.458 400 D N -3.990 116.431 120.400 0.034 0.000 2.583 400 D HA 0.289 4.927 4.640 -0.002 0.000 0.248 400 D C -2.526 173.470 176.300 -0.506 0.000 1.209 400 D CA -1.483 52.339 54.000 -0.295 0.000 0.848 400 D CB 1.937 42.682 40.800 -0.090 0.000 1.431 400 D HN -0.134 nan 8.370 nan 0.000 0.436 401 P HA -0.107 nan 4.420 nan 0.000 0.221 401 P C 0.802 177.840 177.300 -0.437 0.000 1.150 401 P CA 1.041 63.733 63.100 -0.681 0.000 0.800 401 P CB -0.068 31.185 31.700 -0.745 0.000 0.787 402 Y N 0.705 120.892 120.300 -0.188 0.000 2.314 402 Y HA -0.069 4.480 4.550 -0.002 0.000 0.293 402 Y C 2.640 178.495 175.900 -0.075 0.000 1.129 402 Y CA 0.979 59.012 58.100 -0.111 0.000 1.201 402 Y CB -0.956 37.443 38.460 -0.101 0.000 0.999 402 Y HN 0.025 nan 8.280 nan 0.000 0.541 403 E N 0.037 120.274 120.200 0.062 0.000 2.051 403 E HA -0.230 4.119 4.350 -0.002 0.000 0.192 403 E C 2.446 179.063 176.600 0.029 0.000 0.991 403 E CA 1.002 57.430 56.400 0.047 0.000 0.799 403 E CB -0.241 29.496 29.700 0.062 0.000 0.748 403 E HN 0.451 nan 8.360 nan 0.000 0.449 404 A N 0.434 123.270 122.820 0.027 0.000 1.940 404 A HA -0.203 4.116 4.320 -0.002 0.000 0.219 404 A C 2.290 179.861 177.584 -0.022 0.000 1.176 404 A CA 1.363 53.436 52.037 0.060 0.000 0.631 404 A CB -0.600 18.451 19.000 0.085 0.000 0.814 404 A HN 0.393 nan 8.150 nan 0.000 0.446 405 C N -0.042 119.240 119.300 -0.030 0.000 2.618 405 C HA 0.112 4.571 4.460 -0.002 0.000 0.264 405 C C 0.849 175.832 174.990 -0.012 0.000 1.334 405 C CA -0.425 58.590 59.018 -0.006 0.000 1.731 405 C CB -1.259 26.485 27.740 0.007 0.000 1.852 405 C HN 0.558 nan 8.230 nan 0.000 0.566 406 D N 0.414 120.793 120.400 -0.036 0.000 2.338 406 D HA 0.359 4.998 4.640 -0.002 0.000 0.255 406 D C 1.205 177.455 176.300 -0.083 0.000 1.237 406 D CA 1.343 55.322 54.000 -0.036 0.000 0.883 406 D CB 0.110 40.899 40.800 -0.019 0.000 1.087 406 D HN 0.483 nan 8.370 nan 0.000 0.485 407 G N 2.759 111.513 108.800 -0.075 0.000 2.148 407 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.254 407 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.254 407 G C 0.512 175.348 174.900 -0.107 0.000 0.981 407 G CA 0.302 45.344 45.100 -0.097 0.000 0.670 407 G HN 0.884 nan 8.290 nan 0.000 0.528 408 A N -0.554 122.224 122.820 -0.071 0.000 2.332 408 A HA 0.683 5.002 4.320 -0.002 0.000 0.258 408 A C 1.058 178.648 177.584 0.009 0.000 1.087 408 A CA 0.416 52.456 52.037 0.006 0.000 0.802 408 A CB 0.287 19.315 19.000 0.046 0.000 1.042 408 A HN 0.435 nan 8.150 nan 0.000 0.489 409 H N 0.196 119.328 119.070 0.103 0.000 2.497 409 H HA 0.332 4.886 4.556 -0.002 0.000 0.282 409 H C 0.661 176.152 175.328 0.272 0.000 1.003 409 H CA 1.269 57.418 56.048 0.169 0.000 1.307 409 H CB 0.509 30.361 29.762 0.150 0.000 1.437 409 H HN 0.755 nan 8.280 nan 0.000 0.544 410 A N 0.853 123.886 122.820 0.354 0.000 2.572 410 A HA 0.525 4.844 4.320 -0.002 0.000 0.295 410 A C -1.142 176.607 177.584 0.275 0.000 1.072 410 A CA -0.527 51.735 52.037 0.375 0.000 0.691 410 A CB 1.829 21.096 19.000 0.445 0.000 1.291 410 A HN -0.031 nan 8.150 nan 0.000 0.404 411 V N 1.283 121.355 119.914 0.263 0.000 2.448 411 V HA 0.570 4.688 4.120 -0.002 0.000 0.295 411 V C -0.591 175.634 176.094 0.220 0.000 1.025 411 V CA -0.561 61.847 62.300 0.180 0.000 0.859 411 V CB 1.517 33.413 31.823 0.122 0.000 0.988 411 V HN 0.679 nan 8.190 nan 0.000 0.431 412 V N 6.136 126.162 119.914 0.186 0.000 2.376 412 V HA 0.462 4.581 4.120 -0.002 0.000 0.287 412 V C -0.111 176.077 176.094 0.156 0.000 1.015 412 V CA -0.374 62.070 62.300 0.241 0.000 0.834 412 V CB 1.585 33.537 31.823 0.215 0.000 1.001 412 V HN 0.703 nan 8.190 nan 0.000 0.428 413 I N 4.127 124.793 120.570 0.159 0.000 2.322 413 I HA 0.186 4.355 4.170 -0.002 0.000 0.292 413 I C 0.675 176.870 176.117 0.131 0.000 1.060 413 I CA 0.078 61.420 61.300 0.070 0.000 1.309 413 I CB 0.904 38.955 38.000 0.084 0.000 1.415 413 I HN 0.686 nan 8.210 nan 0.000 0.492 414 C N 3.225 122.598 119.300 0.122 0.000 3.188 414 C HA 0.186 4.644 4.460 -0.002 0.000 0.315 414 C C 0.952 175.986 174.990 0.074 0.000 1.285 414 C CA 0.188 59.251 59.018 0.075 0.000 1.729 414 C CB -0.092 27.698 27.740 0.084 0.000 2.257 414 C HN 0.731 nan 8.230 nan 0.000 0.645 415 T N 1.551 116.226 114.554 0.202 0.000 2.886 415 T HA 0.213 4.562 4.350 -0.002 0.000 0.292 415 T C 0.192 175.006 174.700 0.190 0.000 1.012 415 T CA -0.203 61.975 62.100 0.130 0.000 0.982 415 T CB 1.422 70.392 68.868 0.170 0.000 1.018 415 T HN 0.332 nan 8.240 nan 0.000 0.451 416 E N 1.738 121.895 120.200 -0.073 0.000 2.330 416 E HA -0.022 4.327 4.350 -0.002 0.000 0.210 416 E C -0.842 175.687 176.600 -0.117 0.000 1.256 416 E CA -0.541 55.837 56.400 -0.036 0.000 1.346 416 E CB -0.298 29.343 29.700 -0.097 0.000 1.308 416 E HN 0.628 nan 8.360 nan 0.000 0.441 417 W N 1.459 122.692 121.300 -0.111 0.000 2.257 417 W HA 0.009 4.668 4.660 -0.001 0.000 0.337 417 W C 1.123 177.439 176.519 -0.339 0.000 1.321 417 W CA -0.391 56.750 57.345 -0.340 0.000 1.267 417 W CB 0.555 29.602 29.460 -0.689 0.000 1.187 417 W HN 0.091 nan 8.180 nan 0.000 0.565 418 D N 2.435 122.866 120.400 0.051 0.000 2.158 418 D HA -0.249 4.390 4.640 -0.002 0.000 0.197 418 D C 2.235 178.529 176.300 -0.009 0.000 0.995 418 D CA 2.051 56.066 54.000 0.025 0.000 0.846 418 D CB -0.284 40.544 40.800 0.047 0.000 0.941 418 D HN 0.548 nan 8.370 nan 0.000 0.456 419 M N -1.390 118.147 119.600 -0.106 0.000 2.279 419 M HA -0.086 4.393 4.480 -0.002 0.000 0.264 419 M C 1.516 177.828 176.300 0.020 0.000 1.062 419 M CA 1.214 56.459 55.300 -0.090 0.000 1.099 419 M CB -0.521 31.989 32.600 -0.151 0.000 1.394 419 M HN -0.199 nan 8.290 nan 0.000 0.426 420 F N 1.428 121.461 119.950 0.140 0.000 2.234 420 F HA -0.055 4.470 4.527 -0.002 0.000 0.299 420 F C 2.917 178.821 175.800 0.173 0.000 1.087 420 F CA 1.270 59.345 58.000 0.126 0.000 1.340 420 F CB -1.435 37.672 39.000 0.179 0.000 1.031 420 F HN 0.193 nan 8.300 nan 0.000 0.500 421 K N 0.269 120.856 120.400 0.312 0.000 2.211 421 K HA -0.090 4.229 4.320 -0.002 0.000 0.203 421 K C 1.519 178.262 176.600 0.239 0.000 1.050 421 K CA 1.190 57.633 56.287 0.259 0.000 0.945 421 K CB -0.414 32.184 32.500 0.163 0.000 0.732 421 K HN 0.254 nan 8.250 nan 0.000 0.451 422 E N 0.240 120.538 120.200 0.165 0.000 2.479 422 E HA 0.188 4.537 4.350 -0.002 0.000 0.193 422 E C 0.518 177.160 176.600 0.071 0.000 1.049 422 E CA -0.065 56.403 56.400 0.112 0.000 0.870 422 E CB -0.215 29.529 29.700 0.074 0.000 0.944 422 E HN 0.448 nan 8.360 nan 0.000 0.492 423 L N 1.522 122.738 121.223 -0.012 0.000 2.473 423 L HA 0.022 4.360 4.340 -0.002 0.000 0.268 423 L C 0.849 177.596 176.870 -0.206 0.000 1.215 423 L CA -0.103 54.602 54.840 -0.226 0.000 0.823 423 L CB 0.271 41.940 42.059 -0.651 0.000 1.099 423 L HN -0.158 nan 8.230 nan 0.000 0.483 424 D N 0.572 120.963 120.400 -0.015 0.000 2.483 424 D HA 0.040 4.679 4.640 -0.002 0.000 0.220 424 D C 0.594 176.921 176.300 0.046 0.000 1.173 424 D CA 0.114 54.156 54.000 0.069 0.000 0.964 424 D CB 0.160 41.024 40.800 0.107 0.000 1.046 424 D HN 0.277 nan 8.370 nan 0.000 0.517 425 Y N 1.288 121.688 120.300 0.168 0.000 2.509 425 Y HA -0.061 4.488 4.550 -0.002 0.000 0.293 425 Y C 2.072 178.184 175.900 0.354 0.000 1.133 425 Y CA 0.627 58.855 58.100 0.214 0.000 1.283 425 Y CB 0.260 38.743 38.460 0.038 0.000 1.001 425 Y HN 0.401 nan 8.280 nan 0.000 0.555 426 E N 0.141 120.542 120.200 0.335 0.000 2.072 426 E HA -0.219 4.130 4.350 -0.002 0.000 0.191 426 E C 2.187 178.907 176.600 0.199 0.000 0.985 426 E CA 0.811 57.350 56.400 0.232 0.000 0.801 426 E CB -0.174 29.605 29.700 0.132 0.000 0.750 426 E HN 0.386 nan 8.360 nan 0.000 0.452 427 R N 1.087 121.683 120.500 0.160 0.000 2.081 427 R HA -0.136 4.203 4.340 -0.002 0.000 0.235 427 R C 2.248 178.647 176.300 0.164 0.000 1.131 427 R CA 1.132 57.297 56.100 0.109 0.000 0.960 427 R CB -0.178 30.140 30.300 0.031 0.000 0.856 427 R HN 0.142 nan 8.270 nan 0.000 0.436 428 I N -0.114 120.613 120.570 0.260 0.000 2.252 428 I HA -0.282 3.886 4.170 -0.002 0.000 0.245 428 I C 2.659 178.935 176.117 0.265 0.000 1.102 428 I CA 1.231 62.700 61.300 0.281 0.000 1.385 428 I CB -0.526 37.654 38.000 0.300 0.000 1.064 428 I HN 0.362 nan 8.210 nan 0.000 0.414 429 H N 1.810 121.003 119.070 0.205 0.000 2.353 429 H HA -0.210 4.345 4.556 -0.002 0.000 0.300 429 H C 2.345 177.602 175.328 -0.117 0.000 1.090 429 H CA 2.253 58.217 56.048 -0.141 0.000 1.327 429 H CB 0.262 29.783 29.762 -0.402 0.000 1.383 429 H HN 0.263 nan 8.280 nan 0.000 0.508 430 K N 1.047 121.470 120.400 0.038 0.000 2.063 430 K HA -0.103 4.216 4.320 -0.002 0.000 0.208 430 K C 2.269 178.824 176.600 -0.076 0.000 1.048 430 K CA 1.745 58.021 56.287 -0.019 0.000 0.928 430 K CB -0.513 32.000 32.500 0.022 0.000 0.713 430 K HN 0.223 nan 8.250 nan 0.000 0.442 431 K N -0.539 119.832 120.400 -0.047 0.000 2.374 431 K HA 0.384 4.703 4.320 -0.002 0.000 0.196 431 K C 0.603 177.154 176.600 -0.081 0.000 1.023 431 K CA -0.044 56.212 56.287 -0.051 0.000 1.103 431 K CB -0.121 32.372 32.500 -0.012 0.000 0.848 431 K HN 0.606 nan 8.250 nan 0.000 0.528 432 M N 0.629 120.152 119.600 -0.130 0.000 2.288 432 M HA 0.376 4.854 4.480 -0.002 0.000 0.334 432 M C 0.174 176.341 176.300 -0.221 0.000 1.150 432 M CA -0.388 54.821 55.300 -0.152 0.000 1.118 432 M CB 0.722 33.241 32.600 -0.135 0.000 1.501 432 M HN 0.059 nan 8.290 nan 0.000 0.462 433 L N 2.296 123.376 121.223 -0.239 0.000 2.464 433 L HA 0.195 4.534 4.340 -0.002 0.000 0.264 433 L C 0.109 176.849 176.870 -0.217 0.000 1.199 433 L CA -0.143 54.531 54.840 -0.277 0.000 0.818 433 L CB 0.211 41.958 42.059 -0.520 0.000 1.102 433 L HN 0.483 nan 8.230 nan 0.000 0.473 434 K N 2.158 122.475 120.400 -0.139 0.000 2.324 434 K HA 0.496 4.814 4.320 -0.002 0.000 0.253 434 K C -2.253 174.380 176.600 0.056 0.000 0.932 434 K CA -1.700 54.527 56.287 -0.100 0.000 0.799 434 K CB 1.305 33.727 32.500 -0.130 0.000 1.154 434 K HN 0.364 nan 8.250 nan 0.000 0.425 435 P HA 0.293 nan 4.420 nan 0.000 0.275 435 P C -0.995 176.181 177.300 -0.207 0.000 1.227 435 P CA -0.517 62.520 63.100 -0.106 0.000 0.781 435 P CB 0.839 32.456 31.700 -0.138 0.000 0.906 436 A N 2.815 125.438 122.820 -0.329 0.000 2.301 436 A HA 0.652 4.971 4.320 -0.002 0.000 0.312 436 A C -0.776 176.673 177.584 -0.225 0.000 1.182 436 A CA -0.509 51.423 52.037 -0.175 0.000 0.826 436 A CB 0.086 18.906 19.000 -0.300 0.000 1.134 436 A HN 0.433 nan 8.150 nan 0.000 0.501 437 F N 1.020 121.029 119.950 0.099 0.000 2.522 437 F HA 0.652 5.178 4.527 -0.002 0.000 0.324 437 F C 0.084 175.814 175.800 -0.117 0.000 1.077 437 F CA -0.553 57.391 58.000 -0.093 0.000 0.944 437 F CB 1.957 40.810 39.000 -0.246 0.000 1.175 437 F HN 0.327 nan 8.300 nan 0.000 0.468 438 I N 2.616 123.065 120.570 -0.202 0.000 2.465 438 I HA 0.352 4.521 4.170 -0.002 0.000 0.291 438 I C -1.355 174.466 176.117 -0.493 0.000 1.014 438 I CA -0.563 60.576 61.300 -0.268 0.000 1.093 438 I CB 1.638 39.406 38.000 -0.387 0.000 1.267 438 I HN 0.359 nan 8.210 nan 0.000 0.431 439 F N 3.776 123.745 119.950 0.030 0.000 2.347 439 F HA 0.271 4.796 4.527 -0.002 0.000 0.366 439 F C 0.135 176.050 175.800 0.191 0.000 1.107 439 F CA -0.775 57.258 58.000 0.054 0.000 1.058 439 F CB 0.867 39.795 39.000 -0.120 0.000 1.236 439 F HN 0.335 nan 8.300 nan 0.000 0.456 440 D N 2.561 123.134 120.400 0.288 0.000 2.411 440 D HA 0.229 4.868 4.640 -0.002 0.000 0.225 440 D C 1.067 177.520 176.300 0.255 0.000 1.156 440 D CA -0.128 54.003 54.000 0.218 0.000 0.874 440 D CB 1.394 42.255 40.800 0.100 0.000 1.034 440 D HN 0.696 nan 8.370 nan 0.000 0.502 441 G N 3.296 112.198 108.800 0.169 0.000 2.985 441 G HA2 -0.071 3.887 3.960 -0.002 0.000 0.209 441 G HA3 -0.071 3.887 3.960 -0.002 0.000 0.209 441 G C 1.169 175.969 174.900 -0.166 0.000 1.165 441 G CA -0.090 44.854 45.100 -0.260 0.000 0.776 441 G HN 0.310 nan 8.290 nan 0.000 0.541 442 R N -0.459 120.027 120.500 -0.024 0.000 2.531 442 R HA 0.190 4.528 4.340 -0.002 0.000 0.316 442 R C 0.625 176.935 176.300 0.017 0.000 0.955 442 R CA -0.466 55.626 56.100 -0.014 0.000 1.120 442 R CB 0.254 30.567 30.300 0.021 0.000 1.361 442 R HN 0.107 nan 8.270 nan 0.000 0.534 443 R N -0.042 120.486 120.500 0.045 0.000 3.875 443 R HA -0.112 4.226 4.340 -0.002 0.000 0.321 443 R C 1.185 177.526 176.300 0.068 0.000 1.196 443 R CA 1.077 57.212 56.100 0.060 0.000 0.868 443 R CB -2.973 27.344 30.300 0.029 0.000 1.333 443 R HN 0.289 nan 8.270 nan 0.000 0.522 444 V N -2.909 117.057 119.914 0.085 0.000 2.970 444 V HA 0.020 4.138 4.120 -0.002 0.000 0.260 444 V C 1.820 177.974 176.094 0.100 0.000 1.100 444 V CA 1.408 63.767 62.300 0.098 0.000 1.122 444 V CB -0.258 31.652 31.823 0.146 0.000 0.721 444 V HN 0.274 nan 8.190 nan 0.000 0.483 445 L N 0.603 121.881 121.223 0.091 0.000 2.685 445 L HA 0.341 4.680 4.340 -0.002 0.000 0.233 445 L C -0.017 176.944 176.870 0.151 0.000 1.173 445 L CA -0.322 54.554 54.840 0.060 0.000 0.961 445 L CB -0.509 41.497 42.059 -0.089 0.000 1.217 445 L HN 0.260 nan 8.230 nan 0.000 0.478 446 D N 1.076 121.555 120.400 0.132 0.000 2.472 446 D HA 0.248 4.887 4.640 -0.002 0.000 0.237 446 D C 1.352 177.690 176.300 0.063 0.000 1.141 446 D CA 1.361 55.403 54.000 0.069 0.000 0.875 446 D CB 1.073 41.874 40.800 0.001 0.000 1.192 446 D HN 0.283 nan 8.370 nan 0.000 0.450 447 G N 1.110 109.929 108.800 0.033 0.000 2.225 447 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.254 447 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.254 447 G C 0.804 175.744 174.900 0.067 0.000 0.988 447 G CA 0.146 45.267 45.100 0.035 0.000 0.625 447 G HN 0.413 nan 8.290 nan 0.000 0.527 448 L N 0.751 122.039 121.223 0.109 0.000 2.640 448 L HA 0.370 4.708 4.340 -0.002 0.000 0.230 448 L C 2.051 178.944 176.870 0.039 0.000 1.123 448 L CA 0.625 55.492 54.840 0.045 0.000 0.900 448 L CB -0.484 41.553 42.059 -0.035 0.000 1.146 448 L HN 0.420 nan 8.230 nan 0.000 0.484 449 H N 0.064 119.092 119.070 -0.070 0.000 2.352 449 H HA -0.129 4.426 4.556 -0.002 0.000 0.299 449 H C 1.518 176.817 175.328 -0.048 0.000 1.097 449 H CA 1.863 57.869 56.048 -0.071 0.000 1.311 449 H CB 0.126 29.858 29.762 -0.050 0.000 1.377 449 H HN 0.502 nan 8.280 nan 0.000 0.504 450 N N 0.470 119.228 118.700 0.096 0.000 2.120 450 N HA -0.152 4.587 4.740 -0.002 0.000 0.188 450 N C 1.777 177.299 175.510 0.020 0.000 1.024 450 N CA 1.194 54.270 53.050 0.044 0.000 0.852 450 N CB 0.016 38.523 38.487 0.033 0.000 1.003 450 N HN 0.388 nan 8.380 nan 0.000 0.424 451 E N 0.827 121.037 120.200 0.017 0.000 2.072 451 E HA -0.056 4.293 4.350 -0.002 0.000 0.191 451 E C 1.924 178.529 176.600 0.007 0.000 0.985 451 E CA 0.667 57.075 56.400 0.012 0.000 0.801 451 E CB -0.133 29.580 29.700 0.022 0.000 0.750 451 E HN 0.294 nan 8.360 nan 0.000 0.452 452 L N 0.624 121.827 121.223 -0.033 0.000 2.046 452 L HA -0.224 4.115 4.340 -0.002 0.000 0.208 452 L C 2.504 179.413 176.870 0.064 0.000 1.077 452 L CA 1.280 56.105 54.840 -0.026 0.000 0.747 452 L CB -0.346 41.535 42.059 -0.297 0.000 0.896 452 L HN 0.180 nan 8.230 nan 0.000 0.432 453 Q N -0.690 119.107 119.800 -0.005 0.000 2.050 453 Q HA -0.180 4.158 4.340 -0.002 0.000 0.202 453 Q C 2.210 178.187 176.000 -0.037 0.000 0.980 453 Q CA 2.083 57.880 55.803 -0.012 0.000 0.840 453 Q CB -0.215 28.518 28.738 -0.008 0.000 0.898 453 Q HN 0.473 nan 8.270 nan 0.000 0.424 454 T N 1.401 115.937 114.554 -0.030 0.000 2.684 454 T HA -0.162 4.186 4.350 -0.002 0.000 0.267 454 T C 1.839 176.479 174.700 -0.100 0.000 1.036 454 T CA 1.186 63.258 62.100 -0.047 0.000 1.148 454 T CB -0.266 68.588 68.868 -0.024 0.000 0.863 454 T HN 0.219 nan 8.240 nan 0.000 0.436 455 I N 0.419 120.924 120.570 -0.108 0.000 2.264 455 I HA -0.103 4.066 4.170 -0.002 0.000 0.248 455 I C 2.217 177.948 176.117 -0.643 0.000 1.111 455 I CA 1.526 62.670 61.300 -0.259 0.000 1.382 455 I CB -0.288 37.654 38.000 -0.096 0.000 1.060 455 I HN 0.553 nan 8.210 nan 0.000 0.418 456 G N -0.805 107.705 108.800 -0.484 0.000 2.425 456 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.177 456 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.177 456 G C 0.161 174.924 174.900 -0.228 0.000 0.999 456 G CA -0.724 44.124 45.100 -0.419 0.000 0.723 456 G HN 0.116 nan 8.290 nan 0.000 0.491 457 F N 1.826 121.678 119.950 -0.163 0.000 2.506 457 F HA 0.454 4.980 4.527 -0.002 0.000 0.351 457 F C 1.094 176.767 175.800 -0.212 0.000 1.136 457 F CA 0.273 58.199 58.000 -0.124 0.000 1.298 457 F CB 0.836 39.752 39.000 -0.141 0.000 1.145 457 F HN 0.105 nan 8.300 nan 0.000 0.593 458 Q N 3.578 123.301 119.800 -0.129 0.000 2.314 458 Q HA 0.402 4.741 4.340 -0.002 0.000 0.257 458 Q C -1.198 174.707 176.000 -0.158 0.000 0.975 458 Q CA -0.766 54.931 55.803 -0.177 0.000 0.933 458 Q CB 0.859 29.403 28.738 -0.323 0.000 1.195 458 Q HN 0.624 nan 8.270 nan 0.000 0.426 459 I N 3.683 124.156 120.570 -0.161 0.000 2.354 459 I HA 0.329 4.498 4.170 -0.002 0.000 0.292 459 I C -1.226 174.780 176.117 -0.184 0.000 0.989 459 I CA -0.005 61.130 61.300 -0.276 0.000 1.188 459 I CB 1.397 39.123 38.000 -0.457 0.000 1.342 459 I HN 0.657 nan 8.210 nan 0.000 0.457 460 E N 4.672 124.755 120.200 -0.195 0.000 2.266 460 E HA 0.516 4.865 4.350 -0.002 0.000 0.268 460 E C -1.100 175.563 176.600 0.104 0.000 0.879 460 E CA -0.896 55.500 56.400 -0.007 0.000 0.762 460 E CB 2.289 32.011 29.700 0.036 0.000 1.199 460 E HN 0.575 nan 8.360 nan 0.000 0.422 461 T N 1.439 116.104 114.554 0.185 0.000 2.883 461 T HA 0.461 4.810 4.350 -0.002 0.000 0.296 461 T C -0.624 174.192 174.700 0.193 0.000 1.117 461 T CA -0.595 61.636 62.100 0.217 0.000 1.006 461 T CB 0.961 69.961 68.868 0.220 0.000 1.191 461 T HN 0.343 nan 8.240 nan 0.000 0.508 462 I N 2.432 123.105 120.570 0.171 0.000 2.618 462 I HA 0.343 4.511 4.170 -0.002 0.000 0.284 462 I C 1.505 177.662 176.117 0.067 0.000 1.146 462 I CA 1.241 62.605 61.300 0.107 0.000 1.425 462 I CB 0.753 38.769 38.000 0.028 0.000 1.383 462 I HN 1.041 nan 8.210 nan 0.000 0.562 463 G N 4.540 113.374 108.800 0.057 0.000 2.143 463 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.248 463 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.248 463 G C 0.108 175.028 174.900 0.033 0.000 0.991 463 G CA -0.006 45.117 45.100 0.038 0.000 0.689 463 G HN 0.631 nan 8.290 nan 0.000 0.522 464 K N 0.238 120.666 120.400 0.047 0.000 2.507 464 K HA 0.447 4.766 4.320 -0.002 0.000 0.251 464 K C -0.083 176.549 176.600 0.053 0.000 0.943 464 K CA -0.856 55.452 56.287 0.035 0.000 0.794 464 K CB 1.220 33.734 32.500 0.024 0.000 1.188 464 K HN 0.138 nan 8.250 nan 0.000 0.428 465 K N 3.070 123.494 120.400 0.040 0.000 2.401 465 K HA 0.094 4.413 4.320 -0.002 0.000 0.278 465 K C -0.151 176.482 176.600 0.055 0.000 1.018 465 K CA -0.366 55.949 56.287 0.045 0.000 0.981 465 K CB 0.763 33.282 32.500 0.033 0.000 0.933 465 K HN 0.329 nan 8.250 nan 0.000 0.477 466 V N 0.000 119.951 119.914 0.061 0.000 2.409 466 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 466 V CA 0.000 62.339 62.300 0.066 0.000 1.235 466 V CB 0.000 31.867 31.823 0.074 0.000 1.184 466 V HN 0.000 nan 8.190 nan 0.000 0.556