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 1fcd_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGRKVVVVGG GTGGATAAKY IKLADPSIEV TLIEPNTDYY TCYLSNEVIG DATA SEQUENCE GDRKLESIKH GYDGLRAHGI QVVHDSATGI DPDKKLVKTA GGAEFGYDRC DATA SEQUENCE VVAPGIELIY DKIEGYSEEA AAKLPHAWKA GEQTAILRKQ LEDMADGGTV DATA SEQUENCE VIAPPAAPFR cPPGPYERAS QVAYYLKAHK PMSKVIILDS SQTFSKQSQF DATA SEQUENCE SKGWERLYGF GTENAMIEWH PGPDSAVVKV DGGEMMVETA FGDEFKADVI DATA SEQUENCE NLIPPQRAGK IAQIAGLTND AGWCPVDIKT FESSIHKGIH VIGDASIANP DATA SEQUENCE MPKSGYSANS QGKVAAAAVV VLLKGEEPGT PSYLNTcYSI LAPAYGISVA DATA SEQUENCE AIYRPNADGS AIESVPDSGG VTPVDAPDWV LEREVQYAYS WYNNIVHDTF DATA SEQUENCE G 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.597 177.584 0.022 0.000 1.274 1 A CA 0.000 52.048 52.037 0.019 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 G N 0.553 109.366 108.800 0.022 0.000 2.605 2 G HA2 0.498 4.495 3.960 0.061 0.000 0.301 2 G HA3 0.498 4.495 3.960 0.061 0.000 0.301 2 G C -0.141 174.778 174.900 0.032 0.000 0.881 2 G CA 0.087 45.203 45.100 0.026 0.000 1.553 2 G HN 0.601 nan 8.290 nan 0.000 0.483 3 R N 0.895 121.417 120.500 0.037 0.000 2.854 3 R HA 0.602 4.979 4.340 0.061 0.000 0.271 3 R C -0.280 176.053 176.300 0.056 0.000 0.996 3 R CA -0.688 55.441 56.100 0.048 0.000 0.961 3 R CB 1.704 32.034 30.300 0.051 0.000 1.182 3 R HN 0.396 nan 8.270 nan 0.000 0.479 4 K N 0.534 120.979 120.400 0.075 0.000 2.292 4 K HA 0.607 4.964 4.320 0.061 0.000 0.257 4 K C -1.177 175.490 176.600 0.111 0.000 0.940 4 K CA -0.720 55.618 56.287 0.086 0.000 0.811 4 K CB 2.328 34.895 32.500 0.110 0.000 1.120 4 K HN 0.125 nan 8.250 nan 0.000 0.428 5 V N 3.248 123.210 119.914 0.079 0.000 2.604 5 V HA 0.394 4.550 4.120 0.061 0.000 0.305 5 V C -0.733 175.382 176.094 0.036 0.000 1.043 5 V CA -0.905 61.445 62.300 0.083 0.000 0.888 5 V CB 2.079 33.931 31.823 0.048 0.000 0.995 5 V HN 0.457 nan 8.190 nan 0.000 0.429 6 V N 5.171 125.104 119.914 0.033 0.000 2.459 6 V HA 0.581 4.738 4.120 0.061 0.000 0.295 6 V C -0.409 175.644 176.094 -0.068 0.000 1.029 6 V CA -0.624 61.653 62.300 -0.038 0.000 0.874 6 V CB 1.939 33.767 31.823 0.009 0.000 0.985 6 V HN 0.573 nan 8.190 nan 0.000 0.438 7 V N 5.068 124.936 119.914 -0.076 0.000 2.444 7 V HA 0.405 4.562 4.120 0.061 0.000 0.294 7 V C -0.256 175.803 176.094 -0.059 0.000 1.022 7 V CA -0.634 61.631 62.300 -0.059 0.000 0.850 7 V CB 2.058 33.852 31.823 -0.049 0.000 0.992 7 V HN 0.616 nan 8.190 nan 0.000 0.426 8 V N 4.339 124.229 119.914 -0.040 0.000 2.334 8 V HA 0.846 5.003 4.120 0.061 0.000 0.267 8 V C 0.641 176.736 176.094 0.002 0.000 1.040 8 V CA 0.416 62.704 62.300 -0.020 0.000 0.866 8 V CB 0.517 32.334 31.823 -0.009 0.000 1.019 8 V HN 1.288 nan 8.190 nan 0.000 0.468 9 G N 3.421 112.226 108.800 0.009 0.000 3.226 9 G HA2 0.341 4.338 3.960 0.061 0.000 0.685 9 G HA3 0.341 4.338 3.960 0.061 0.000 0.685 9 G C -0.156 174.781 174.900 0.060 0.000 1.207 9 G CA -0.472 44.656 45.100 0.046 0.000 0.877 9 G HN 1.244 nan 8.290 nan 0.000 0.585 10 G N 0.453 109.327 108.800 0.123 0.000 4.740 10 G HA2 0.778 4.775 3.960 0.061 0.000 0.290 10 G HA3 0.778 4.775 3.960 0.061 0.000 0.290 10 G C 0.314 175.414 174.900 0.333 0.000 1.333 10 G CA 0.759 45.985 45.100 0.210 0.000 0.923 10 G HN 1.491 nan 8.290 nan 0.000 0.559 11 G N -0.535 108.361 108.800 0.161 0.000 2.481 11 G HA2 0.494 4.491 3.960 0.061 0.000 0.315 11 G HA3 0.494 4.491 3.960 0.061 0.000 0.315 11 G C 0.818 175.638 174.900 -0.134 0.000 1.231 11 G CA 0.322 45.444 45.100 0.037 0.000 0.968 11 G HN 0.204 nan 8.290 nan 0.000 0.482 12 T N 1.243 115.632 114.554 -0.276 0.000 2.242 12 T HA -0.391 3.996 4.350 0.061 0.000 0.183 12 T C 2.399 176.924 174.700 -0.291 0.000 1.620 12 T CA 3.242 65.186 62.100 -0.261 0.000 0.948 12 T CB -1.149 67.789 68.868 0.117 0.000 0.770 12 T HN 1.048 nan 8.240 nan 0.000 0.460 13 G N 0.650 109.371 108.800 -0.132 0.000 2.433 13 G HA2 0.026 4.023 3.960 0.061 0.000 0.216 13 G HA3 0.026 4.023 3.960 0.061 0.000 0.216 13 G C 1.688 176.491 174.900 -0.162 0.000 1.186 13 G CA 1.313 46.325 45.100 -0.147 0.000 0.779 13 G HN 0.780 nan 8.290 nan 0.000 0.543 14 G N 1.060 109.798 108.800 -0.103 0.000 2.421 14 G HA2 0.040 4.037 3.960 0.061 0.000 0.216 14 G HA3 0.040 4.037 3.960 0.061 0.000 0.216 14 G C 2.085 176.914 174.900 -0.119 0.000 1.171 14 G CA 1.650 46.705 45.100 -0.075 0.000 0.775 14 G HN 0.679 nan 8.290 nan 0.000 0.543 15 A N -0.053 122.652 122.820 -0.191 0.000 1.933 15 A HA -0.005 4.351 4.320 0.061 0.000 0.218 15 A C 2.500 179.885 177.584 -0.332 0.000 1.175 15 A CA 2.420 54.290 52.037 -0.278 0.000 0.628 15 A CB -0.910 17.683 19.000 -0.680 0.000 0.814 15 A HN 0.299 nan 8.150 nan 0.000 0.444 16 T N -0.129 114.191 114.554 -0.390 0.000 2.821 16 T HA 0.025 4.412 4.350 0.061 0.000 0.267 16 T C 2.116 176.670 174.700 -0.244 0.000 1.046 16 T CA 1.485 63.359 62.100 -0.376 0.000 1.139 16 T CB -0.299 68.308 68.868 -0.435 0.000 0.871 16 T HN 0.572 nan 8.240 nan 0.000 0.454 17 A N 0.758 123.466 122.820 -0.188 0.000 2.016 17 A HA 0.386 4.743 4.320 0.061 0.000 0.217 17 A C 2.473 180.020 177.584 -0.061 0.000 1.162 17 A CA 1.447 53.419 52.037 -0.109 0.000 0.662 17 A CB -0.699 18.239 19.000 -0.104 0.000 0.812 17 A HN 0.484 nan 8.150 nan 0.000 0.450 18 A N 1.357 124.127 122.820 -0.082 0.000 1.832 18 A HA -0.113 4.244 4.320 0.061 0.000 0.214 18 A C 2.114 179.645 177.584 -0.088 0.000 1.204 18 A CA 1.896 53.889 52.037 -0.073 0.000 0.606 18 A CB -0.566 18.390 19.000 -0.072 0.000 0.849 18 A HN 0.633 nan 8.150 nan 0.000 0.445 19 K N -2.162 118.161 120.400 -0.128 0.000 2.057 19 K HA -0.166 4.191 4.320 0.061 0.000 0.207 19 K C 1.784 178.341 176.600 -0.073 0.000 1.049 19 K CA 1.843 57.984 56.287 -0.244 0.000 0.931 19 K CB -0.606 31.721 32.500 -0.289 0.000 0.714 19 K HN 0.330 nan 8.250 nan 0.000 0.440 20 Y N 0.896 121.107 120.300 -0.149 0.000 2.421 20 Y HA -0.059 4.527 4.550 0.060 0.000 0.292 20 Y C 2.105 177.968 175.900 -0.061 0.000 1.136 20 Y CA 0.394 58.443 58.100 -0.084 0.000 1.255 20 Y CB 0.059 38.467 38.460 -0.087 0.000 0.991 20 Y HN 0.166 nan 8.280 nan 0.000 0.552 21 I N -0.343 120.258 120.570 0.053 0.000 2.296 21 I HA -0.199 4.008 4.170 0.061 0.000 0.242 21 I C 2.254 178.368 176.117 -0.005 0.000 1.087 21 I CA 1.153 62.461 61.300 0.014 0.000 1.393 21 I CB -0.350 37.648 38.000 -0.002 0.000 1.093 21 I HN 0.076 nan 8.210 nan 0.000 0.421 22 K N 1.283 121.670 120.400 -0.022 0.000 2.032 22 K HA -0.227 4.130 4.320 0.061 0.000 0.209 22 K C 2.076 178.686 176.600 0.017 0.000 1.048 22 K CA 1.658 57.940 56.287 -0.008 0.000 0.927 22 K CB -0.841 31.639 32.500 -0.033 0.000 0.712 22 K HN 0.173 nan 8.250 nan 0.000 0.441 23 L N 0.396 121.625 121.223 0.010 0.000 2.012 23 L HA -0.123 4.254 4.340 0.061 0.000 0.210 23 L C 2.150 178.990 176.870 -0.050 0.000 1.073 23 L CA 2.222 57.068 54.840 0.010 0.000 0.748 23 L CB -0.838 41.164 42.059 -0.094 0.000 0.891 23 L HN 0.301 nan 8.230 nan 0.000 0.431 24 A N -1.664 121.123 122.820 -0.055 0.000 2.125 24 A HA -0.137 4.220 4.320 0.061 0.000 0.219 24 A C 0.747 178.318 177.584 -0.021 0.000 1.156 24 A CA 1.532 53.543 52.037 -0.043 0.000 0.671 24 A CB -0.330 18.661 19.000 -0.015 0.000 0.794 24 A HN 0.592 nan 8.150 nan 0.000 0.459 25 D N -2.270 118.124 120.400 -0.010 0.000 2.926 25 D HA 0.064 4.741 4.640 0.061 0.000 0.234 25 D C -2.799 173.504 176.300 0.005 0.000 1.434 25 D CA -0.713 53.285 54.000 -0.003 0.000 0.951 25 D CB 0.195 40.996 40.800 0.002 0.000 1.500 25 D HN -0.017 nan 8.370 nan 0.000 0.558 26 P HA -0.062 nan 4.420 nan 0.000 0.238 26 P C 1.063 178.372 177.300 0.015 0.000 1.175 26 P CA 0.686 63.795 63.100 0.016 0.000 0.757 26 P CB -0.201 31.508 31.700 0.014 0.000 0.839 27 S N -1.963 113.745 115.700 0.013 0.000 2.528 27 S HA 0.096 4.603 4.470 0.061 0.000 0.219 27 S C 0.832 175.443 174.600 0.019 0.000 0.985 27 S CA -0.183 58.026 58.200 0.015 0.000 0.914 27 S CB -0.511 62.697 63.200 0.013 0.000 0.776 27 S HN 0.086 nan 8.310 nan 0.000 0.526 28 I N 2.779 123.361 120.570 0.019 0.000 2.337 28 I HA 0.254 4.460 4.170 0.061 0.000 0.291 28 I C -0.106 176.024 176.117 0.022 0.000 1.046 28 I CA -0.391 60.923 61.300 0.023 0.000 1.324 28 I CB 0.790 38.804 38.000 0.022 0.000 1.409 28 I HN 0.022 nan 8.210 nan 0.000 0.494 29 E N 5.451 125.667 120.200 0.026 0.000 2.217 29 E HA 0.212 4.599 4.350 0.061 0.000 0.279 29 E C -0.981 175.627 176.600 0.014 0.000 1.068 29 E CA 0.083 56.497 56.400 0.023 0.000 0.882 29 E CB 0.837 30.556 29.700 0.033 0.000 1.039 29 E HN 0.236 nan 8.360 nan 0.000 0.418 30 V N 4.683 124.596 119.914 -0.003 0.000 2.378 30 V HA 0.320 4.477 4.120 0.061 0.000 0.288 30 V C -0.251 175.813 176.094 -0.050 0.000 1.016 30 V CA -0.765 61.521 62.300 -0.023 0.000 0.840 30 V CB 1.837 33.645 31.823 -0.025 0.000 0.994 30 V HN 0.662 nan 8.190 nan 0.000 0.431 31 T N 6.343 120.843 114.554 -0.091 0.000 2.829 31 T HA 0.590 4.977 4.350 0.061 0.000 0.282 31 T C -0.554 174.037 174.700 -0.181 0.000 0.990 31 T CA -0.453 61.541 62.100 -0.177 0.000 1.028 31 T CB 1.636 70.317 68.868 -0.312 0.000 0.951 31 T HN 0.390 nan 8.240 nan 0.000 0.460 32 L N 4.405 125.535 121.223 -0.156 0.000 2.404 32 L HA 0.539 4.916 4.340 0.061 0.000 0.272 32 L C -1.247 175.552 176.870 -0.118 0.000 0.980 32 L CA -0.781 53.997 54.840 -0.103 0.000 0.836 32 L CB 1.030 43.071 42.059 -0.032 0.000 1.238 32 L HN 0.731 nan 8.230 nan 0.000 0.408 33 I N 5.029 125.527 120.570 -0.121 0.000 2.301 33 I HA 0.346 4.553 4.170 0.061 0.000 0.292 33 I C 0.135 176.211 176.117 -0.069 0.000 1.046 33 I CA -0.039 61.208 61.300 -0.088 0.000 1.282 33 I CB 1.081 39.038 38.000 -0.072 0.000 1.409 33 I HN 0.498 nan 8.210 nan 0.000 0.484 34 E N 9.363 129.500 120.200 -0.105 0.000 2.317 34 E HA 0.230 4.616 4.350 0.061 0.000 0.270 34 E C -2.024 174.429 176.600 -0.244 0.000 0.899 34 E CA -1.660 54.636 56.400 -0.172 0.000 0.814 34 E CB 2.635 32.151 29.700 -0.307 0.000 1.296 34 E HN 0.226 nan 8.360 nan 0.000 0.404 35 P HA -0.260 nan 4.420 nan 0.000 0.225 35 P C 0.133 177.290 177.300 -0.238 0.000 1.154 35 P CA 1.602 64.630 63.100 -0.120 0.000 0.885 35 P CB 0.140 31.816 31.700 -0.040 0.000 0.785 36 N N -3.666 114.827 118.700 -0.345 0.000 2.455 36 N HA 0.134 4.911 4.740 0.061 0.000 0.278 36 N C 0.671 175.890 175.510 -0.485 0.000 1.291 36 N CA -0.630 52.205 53.050 -0.359 0.000 0.780 36 N CB 0.076 38.520 38.487 -0.071 0.000 1.520 36 N HN -0.275 nan 8.380 nan 0.000 0.486 37 T N -0.390 114.057 114.554 -0.180 0.000 2.592 37 T HA -0.148 4.239 4.350 0.061 0.000 0.267 37 T C -0.245 174.613 174.700 0.264 0.000 1.060 37 T CA 1.540 63.727 62.100 0.145 0.000 1.167 37 T CB -0.429 68.523 68.868 0.139 0.000 0.863 37 T HN 0.617 nan 8.240 nan 0.000 0.431 38 D N -0.522 119.971 120.400 0.156 0.000 2.619 38 D HA 0.314 4.991 4.640 0.061 0.000 0.241 38 D C -1.430 174.904 176.300 0.057 0.000 1.087 38 D CA -0.579 53.437 54.000 0.026 0.000 0.851 38 D CB 1.479 42.102 40.800 -0.296 0.000 1.474 38 D HN 0.213 nan 8.370 nan 0.000 0.478 39 Y N 1.907 122.077 120.300 -0.217 0.000 2.454 39 Y HA 0.247 4.829 4.550 0.053 0.000 0.345 39 Y C -1.065 174.639 175.900 -0.327 0.000 0.970 39 Y CA -0.536 57.452 58.100 -0.185 0.000 1.204 39 Y CB 0.109 38.344 38.460 -0.376 0.000 1.122 39 Y HN 0.234 nan 8.280 nan 0.000 0.514 40 Y N 4.287 124.299 120.300 -0.480 0.000 2.327 40 Y HA 0.132 4.704 4.550 0.037 0.000 0.336 40 Y C 1.705 177.197 175.900 -0.681 0.000 1.035 40 Y CA -0.024 57.813 58.100 -0.438 0.000 1.165 40 Y CB 1.645 39.926 38.460 -0.298 0.000 1.181 40 Y HN 0.635 nan 8.280 nan 0.000 0.494 41 T N 1.123 115.478 114.554 -0.332 0.000 2.746 41 T HA -0.236 4.150 4.350 0.061 0.000 0.267 41 T C 1.800 176.241 174.700 -0.433 0.000 1.039 41 T CA 1.794 63.633 62.100 -0.437 0.000 1.142 41 T CB -0.308 68.459 68.868 -0.168 0.000 0.866 41 T HN 1.053 nan 8.240 nan 0.000 0.444 42 C N -0.370 118.781 119.300 -0.248 0.000 5.884 42 C HA -0.314 4.183 4.460 0.061 0.000 0.328 42 C C 1.758 176.713 174.990 -0.059 0.000 2.432 42 C CA 1.522 60.436 59.018 -0.174 0.000 2.196 42 C CB -2.259 25.368 27.740 -0.188 0.000 3.234 42 C HN 0.840 nan 8.230 nan 0.000 0.261 43 Y N -0.327 120.061 120.300 0.146 0.000 2.569 43 Y HA 0.346 4.936 4.550 0.068 0.000 0.293 43 Y C 1.613 177.610 175.900 0.162 0.000 1.144 43 Y CA 1.208 59.450 58.100 0.237 0.000 1.321 43 Y CB -0.517 38.276 38.460 0.555 0.000 0.982 43 Y HN 0.452 nan 8.280 nan 0.000 0.558 44 L N -0.031 121.218 121.223 0.044 0.000 3.393 44 L HA 0.241 4.618 4.340 0.061 0.000 0.319 44 L C 1.415 178.238 176.870 -0.078 0.000 1.309 44 L CA 0.108 54.911 54.840 -0.062 0.000 0.962 44 L CB 0.003 41.832 42.059 -0.384 0.000 1.391 44 L HN 0.163 nan 8.230 nan 0.000 0.607 45 S N -2.362 113.305 115.700 -0.054 0.000 2.428 45 S HA -0.081 4.425 4.470 0.061 0.000 0.230 45 S C 1.427 176.016 174.600 -0.020 0.000 1.014 45 S CA 0.989 59.155 58.200 -0.056 0.000 0.957 45 S CB -0.496 62.660 63.200 -0.073 0.000 0.784 45 S HN 0.572 nan 8.310 nan 0.000 0.499 46 N N 1.411 120.120 118.700 0.016 0.000 2.443 46 N HA -0.070 4.706 4.740 0.061 0.000 0.184 46 N C 1.738 177.284 175.510 0.059 0.000 1.037 46 N CA 0.814 53.895 53.050 0.051 0.000 0.896 46 N CB -0.074 38.470 38.487 0.094 0.000 0.959 46 N HN 0.592 nan 8.380 nan 0.000 0.442 47 E N 0.450 120.678 120.200 0.046 0.000 2.230 47 E HA -0.056 4.331 4.350 0.061 0.000 0.192 47 E C 1.714 178.337 176.600 0.038 0.000 0.987 47 E CA 0.278 56.715 56.400 0.061 0.000 0.841 47 E CB 0.368 30.103 29.700 0.059 0.000 0.783 47 E HN 0.106 nan 8.360 nan 0.000 0.481 48 V N 1.155 121.067 119.914 -0.004 0.000 2.307 48 V HA -0.266 3.891 4.120 0.061 0.000 0.245 48 V C 2.272 178.336 176.094 -0.048 0.000 1.045 48 V CA 1.504 63.787 62.300 -0.028 0.000 1.024 48 V CB -0.358 31.436 31.823 -0.048 0.000 0.651 48 V HN 0.333 nan 8.190 nan 0.000 0.449 49 I N 0.980 121.522 120.570 -0.046 0.000 2.264 49 I HA -0.192 4.015 4.170 0.061 0.000 0.248 49 I C 2.473 178.532 176.117 -0.097 0.000 1.111 49 I CA 1.730 62.981 61.300 -0.081 0.000 1.382 49 I CB -0.730 37.251 38.000 -0.032 0.000 1.060 49 I HN 0.432 nan 8.210 nan 0.000 0.418 50 G N -0.560 108.263 108.800 0.039 0.000 2.484 50 G HA2 0.088 4.085 3.960 0.061 0.000 0.218 50 G HA3 0.088 4.085 3.960 0.061 0.000 0.218 50 G C 1.387 176.386 174.900 0.164 0.000 1.130 50 G CA 0.794 46.015 45.100 0.202 0.000 0.784 50 G HN 0.578 nan 8.290 nan 0.000 0.543 51 G N -0.237 108.596 108.800 0.055 0.000 2.201 51 G HA2 -0.215 3.781 3.960 0.061 0.000 0.212 51 G HA3 -0.215 3.781 3.960 0.061 0.000 0.212 51 G C 0.835 175.799 174.900 0.108 0.000 0.994 51 G CA 0.569 45.684 45.100 0.025 0.000 0.644 51 G HN 0.330 nan 8.290 nan 0.000 0.508 52 D N -0.098 120.404 120.400 0.171 0.000 2.323 52 D HA 0.117 4.794 4.640 0.061 0.000 0.209 52 D C 1.281 177.612 176.300 0.052 0.000 0.973 52 D CA 0.536 54.620 54.000 0.138 0.000 0.874 52 D CB 0.293 41.190 40.800 0.161 0.000 0.930 52 D HN 0.557 nan 8.370 nan 0.000 0.521 53 R N 0.773 121.287 120.500 0.024 0.000 2.494 53 R HA 0.268 4.644 4.340 0.061 0.000 0.305 53 R C -0.415 175.874 176.300 -0.019 0.000 0.959 53 R CA -0.731 55.359 56.100 -0.017 0.000 0.864 53 R CB 1.359 31.637 30.300 -0.037 0.000 1.159 53 R HN -0.335 nan 8.270 nan 0.000 0.446 54 K N 3.115 123.503 120.400 -0.021 0.000 2.202 54 K HA 0.040 4.397 4.320 0.061 0.000 0.264 54 K C 0.715 177.303 176.600 -0.021 0.000 1.010 54 K CA -0.348 55.928 56.287 -0.018 0.000 0.940 54 K CB 0.816 33.308 32.500 -0.012 0.000 0.983 54 K HN 0.534 nan 8.250 nan 0.000 0.475 55 L N 2.486 123.700 121.223 -0.015 0.000 2.131 55 L HA -0.049 4.327 4.340 0.061 0.000 0.210 55 L C 1.309 178.196 176.870 0.028 0.000 1.092 55 L CA 1.656 56.497 54.840 0.002 0.000 0.759 55 L CB -0.664 41.392 42.059 -0.004 0.000 0.903 55 L HN 0.834 nan 8.230 nan 0.000 0.435 56 E N -0.174 120.030 120.200 0.008 0.000 2.114 56 E HA -0.220 4.167 4.350 0.061 0.000 0.199 56 E C 2.234 178.797 176.600 -0.061 0.000 1.008 56 E CA 1.675 58.065 56.400 -0.016 0.000 0.810 56 E CB -0.438 29.254 29.700 -0.015 0.000 0.739 56 E HN 0.558 nan 8.360 nan 0.000 0.456 57 S N -0.140 115.536 115.700 -0.041 0.000 2.462 57 S HA -0.156 4.350 4.470 0.061 0.000 0.243 57 S C 1.655 176.220 174.600 -0.059 0.000 1.003 57 S CA 1.369 59.553 58.200 -0.026 0.000 0.970 57 S CB -0.484 62.711 63.200 -0.009 0.000 0.762 57 S HN 0.489 nan 8.310 nan 0.000 0.510 58 I N -1.916 118.569 120.570 -0.142 0.000 4.009 58 I HA 0.398 4.605 4.170 0.061 0.000 0.331 58 I C 0.129 175.940 176.117 -0.510 0.000 1.462 58 I CA -0.516 60.663 61.300 -0.202 0.000 1.117 58 I CB 0.178 38.142 38.000 -0.059 0.000 1.091 58 I HN -0.097 nan 8.210 nan 0.000 0.410 59 K N 2.221 122.241 120.400 -0.633 0.000 2.205 59 K HA 0.453 4.810 4.320 0.061 0.000 0.279 59 K C -1.330 174.785 176.600 -0.809 0.000 1.027 59 K CA -0.178 55.610 56.287 -0.831 0.000 0.932 59 K CB 0.675 32.805 32.500 -0.618 0.000 1.032 59 K HN 0.338 nan 8.250 nan 0.000 0.466 60 H N 0.600 119.405 119.070 -0.443 0.000 3.038 60 H HA 0.312 4.906 4.556 0.063 0.000 0.362 60 H C -0.211 174.770 175.328 -0.578 0.000 1.167 60 H CA -0.960 54.810 56.048 -0.464 0.000 1.197 60 H CB 1.959 31.369 29.762 -0.587 0.000 1.840 60 H HN 0.830 nan 8.280 nan 0.000 0.540 61 G N 0.055 108.660 108.800 -0.326 0.000 2.522 61 G HA2 0.197 4.194 3.960 0.061 0.000 0.304 61 G HA3 0.197 4.194 3.960 0.061 0.000 0.304 61 G C -0.620 173.976 174.900 -0.506 0.000 1.210 61 G CA -0.345 44.588 45.100 -0.277 0.000 0.960 61 G HN 0.672 nan 8.290 nan 0.000 0.497 62 Y N -1.154 119.127 120.300 -0.033 0.000 2.457 62 Y HA 0.131 4.702 4.550 0.036 0.000 0.263 62 Y C 2.190 178.103 175.900 0.022 0.000 1.164 62 Y CA -0.230 57.888 58.100 0.030 0.000 1.274 62 Y CB 0.510 39.032 38.460 0.103 0.000 1.097 62 Y HN 0.380 nan 8.280 nan 0.000 0.523 63 D N 0.308 120.763 120.400 0.091 0.000 2.158 63 D HA -0.181 4.496 4.640 0.061 0.000 0.197 63 D C 2.269 178.593 176.300 0.040 0.000 0.995 63 D CA 1.554 55.585 54.000 0.052 0.000 0.846 63 D CB -0.354 40.456 40.800 0.017 0.000 0.941 63 D HN 0.472 nan 8.370 nan 0.000 0.456 64 G N 1.219 110.026 108.800 0.012 0.000 2.639 64 G HA2 -0.231 3.766 3.960 0.061 0.000 0.216 64 G HA3 -0.231 3.766 3.960 0.061 0.000 0.216 64 G C 1.483 176.439 174.900 0.094 0.000 1.267 64 G CA 1.566 46.676 45.100 0.016 0.000 0.801 64 G HN 0.301 nan 8.290 nan 0.000 0.592 65 L N 0.085 121.356 121.223 0.080 0.000 2.291 65 L HA 0.300 4.677 4.340 0.061 0.000 0.214 65 L C 2.490 179.400 176.870 0.066 0.000 1.120 65 L CA 1.304 56.155 54.840 0.018 0.000 0.799 65 L CB -1.118 40.884 42.059 -0.096 0.000 0.925 65 L HN 0.207 nan 8.230 nan 0.000 0.446 66 R N 1.226 121.784 120.500 0.096 0.000 2.070 66 R HA -0.020 4.357 4.340 0.061 0.000 0.232 66 R C 1.935 178.282 176.300 0.079 0.000 1.138 66 R CA 1.460 57.606 56.100 0.078 0.000 0.936 66 R CB -0.430 29.914 30.300 0.075 0.000 0.839 66 R HN 0.406 nan 8.270 nan 0.000 0.429 67 A N 0.011 122.879 122.820 0.080 0.000 2.215 67 A HA -0.096 4.261 4.320 0.061 0.000 0.208 67 A C 0.915 178.557 177.584 0.097 0.000 1.296 67 A CA 0.666 52.741 52.037 0.063 0.000 0.918 67 A CB -0.486 18.535 19.000 0.035 0.000 0.806 67 A HN 0.544 nan 8.150 nan 0.000 0.490 68 H N -1.184 117.883 119.070 -0.006 0.000 3.233 68 H HA 0.287 4.879 4.556 0.060 0.000 0.263 68 H C 0.960 176.281 175.328 -0.011 0.000 1.168 68 H CA 0.505 56.545 56.048 -0.014 0.000 1.159 68 H CB 0.188 29.940 29.762 -0.017 0.000 1.593 68 H HN 0.631 nan 8.280 nan 0.000 0.580 69 G N 1.484 110.369 108.800 0.142 0.000 2.167 69 G HA2 -0.165 3.832 3.960 0.061 0.000 0.194 69 G HA3 -0.165 3.832 3.960 0.061 0.000 0.194 69 G C -0.296 174.626 174.900 0.037 0.000 1.027 69 G CA 0.128 45.275 45.100 0.079 0.000 0.717 69 G HN 0.297 nan 8.290 nan 0.000 0.501 70 I N 0.119 120.702 120.570 0.022 0.000 2.498 70 I HA 0.362 4.568 4.170 0.061 0.000 0.290 70 I C -0.078 176.040 176.117 0.001 0.000 1.032 70 I CA -0.939 60.357 61.300 -0.006 0.000 1.073 70 I CB 2.010 39.991 38.000 -0.032 0.000 1.251 70 I HN 0.071 nan 8.210 nan 0.000 0.426 71 Q N 5.158 124.947 119.800 -0.019 0.000 2.349 71 Q HA 0.354 4.730 4.340 0.061 0.000 0.254 71 Q C -0.752 175.219 176.000 -0.047 0.000 0.980 71 Q CA -0.312 55.476 55.803 -0.026 0.000 0.924 71 Q CB 1.805 30.527 28.738 -0.025 0.000 1.209 71 Q HN 0.383 nan 8.270 nan 0.000 0.445 72 V N 4.035 123.928 119.914 -0.035 0.000 2.258 72 V HA 0.123 4.280 4.120 0.061 0.000 0.258 72 V C -0.536 175.532 176.094 -0.043 0.000 1.121 72 V CA -0.514 61.767 62.300 -0.032 0.000 0.942 72 V CB 1.074 32.898 31.823 0.002 0.000 1.170 72 V HN 0.558 nan 8.190 nan 0.000 0.487 73 V N 6.268 126.170 119.914 -0.020 0.000 2.353 73 V HA 0.368 4.524 4.120 0.061 0.000 0.264 73 V C 0.121 176.296 176.094 0.135 0.000 1.049 73 V CA -0.415 61.907 62.300 0.036 0.000 0.896 73 V CB 0.541 32.386 31.823 0.038 0.000 1.025 73 V HN 0.799 nan 8.190 nan 0.000 0.475 74 H N 5.195 124.234 119.070 -0.051 0.000 3.089 74 H HA 0.579 5.155 4.556 0.033 0.000 0.262 74 H C -0.244 175.080 175.328 -0.008 0.000 1.160 74 H CA 0.103 56.115 56.048 -0.060 0.000 1.482 74 H CB 0.110 29.836 29.762 -0.060 0.000 1.511 74 H HN 0.830 nan 8.280 nan 0.000 0.483 75 D N 0.616 121.062 120.400 0.075 0.000 2.706 75 D HA 0.166 4.843 4.640 0.061 0.000 0.227 75 D C -0.743 175.584 176.300 0.045 0.000 1.233 75 D CA -0.509 53.535 54.000 0.072 0.000 0.768 75 D CB 1.424 42.295 40.800 0.119 0.000 1.490 75 D HN 0.202 nan 8.370 nan 0.000 0.458 76 S N 0.965 116.690 115.700 0.042 0.000 2.523 76 S HA 0.658 5.165 4.470 0.061 0.000 0.275 76 S C 0.124 174.758 174.600 0.057 0.000 1.281 76 S CA -0.487 57.736 58.200 0.039 0.000 1.050 76 S CB 1.073 64.294 63.200 0.034 0.000 0.937 76 S HN 0.561 nan 8.310 nan 0.000 0.492 77 A N 3.044 125.898 122.820 0.058 0.000 2.483 77 A HA 0.351 4.708 4.320 0.061 0.000 0.238 77 A C 1.132 178.750 177.584 0.058 0.000 1.070 77 A CA -0.023 52.056 52.037 0.070 0.000 0.770 77 A CB 0.115 19.152 19.000 0.062 0.000 1.008 77 A HN 0.790 nan 8.150 nan 0.000 0.497 78 T N 0.445 115.035 114.554 0.060 0.000 2.987 78 T HA 0.441 4.828 4.350 0.061 0.000 0.248 78 T C 0.752 175.478 174.700 0.042 0.000 0.997 78 T CA 0.895 63.023 62.100 0.046 0.000 1.013 78 T CB 0.156 69.050 68.868 0.043 0.000 1.077 78 T HN 1.205 nan 8.240 nan 0.000 0.483 79 G N -0.450 108.379 108.800 0.049 0.000 2.721 79 G HA2 0.669 4.665 3.960 0.061 0.000 0.296 79 G HA3 0.669 4.665 3.960 0.061 0.000 0.296 79 G C -0.552 174.382 174.900 0.056 0.000 1.383 79 G CA -0.367 44.759 45.100 0.044 0.000 0.788 79 G HN 0.157 nan 8.290 nan 0.000 0.500 80 I N -1.510 119.090 120.570 0.050 0.000 5.073 80 I HA 0.129 4.336 4.170 0.061 0.000 0.397 80 I C -0.463 175.695 176.117 0.068 0.000 1.013 80 I CA -0.243 61.100 61.300 0.071 0.000 1.553 80 I CB 0.448 38.473 38.000 0.042 0.000 2.453 80 I HN 0.383 nan 8.210 nan 0.000 0.775 81 D N 4.762 125.171 120.400 0.015 0.000 3.139 81 D HA -0.099 4.578 4.640 0.061 0.000 0.212 81 D C -1.682 174.614 176.300 -0.008 0.000 1.084 81 D CA 0.037 54.014 54.000 -0.038 0.000 0.777 81 D CB 0.749 41.529 40.800 -0.033 0.000 1.156 81 D HN 0.181 nan 8.370 nan 0.000 0.537 82 P HA -0.144 nan 4.420 nan 0.000 0.210 82 P C 0.845 178.134 177.300 -0.018 0.000 1.141 82 P CA 0.292 63.398 63.100 0.009 0.000 0.757 82 P CB 0.146 31.806 31.700 -0.065 0.000 0.567 83 D N -1.226 119.162 120.400 -0.019 0.000 4.333 83 D HA -0.252 4.425 4.640 0.061 0.000 0.358 83 D C 0.469 176.745 176.300 -0.040 0.000 0.472 83 D CA 2.134 56.126 54.000 -0.014 0.000 1.185 83 D CB -1.098 39.696 40.800 -0.010 0.000 0.581 83 D HN 0.061 nan 8.370 nan 0.000 0.288 84 K N 1.193 121.565 120.400 -0.047 0.000 2.150 84 K HA 0.026 4.383 4.320 0.061 0.000 0.261 84 K C -0.535 175.991 176.600 -0.122 0.000 1.127 84 K CA -0.186 56.056 56.287 -0.074 0.000 0.989 84 K CB 0.164 32.635 32.500 -0.049 0.000 1.475 84 K HN 0.259 nan 8.250 nan 0.000 0.391 85 K N 3.927 124.185 120.400 -0.237 0.000 1.885 85 K HA -0.140 4.217 4.320 0.061 0.000 0.209 85 K C 0.375 176.698 176.600 -0.462 0.000 1.093 85 K CA 0.550 56.483 56.287 -0.591 0.000 1.427 85 K CB -0.474 31.436 32.500 -0.983 0.000 0.899 85 K HN 0.356 nan 8.250 nan 0.000 0.297 86 L N 1.039 122.208 121.223 -0.090 0.000 2.286 86 L HA 0.555 4.932 4.340 0.061 0.000 0.265 86 L C 0.065 177.082 176.870 0.246 0.000 1.012 86 L CA -1.147 53.731 54.840 0.063 0.000 0.818 86 L CB 2.141 44.218 42.059 0.030 0.000 1.337 86 L HN -0.019 nan 8.230 nan 0.000 0.438 87 V N 1.309 121.372 119.914 0.248 0.000 2.733 87 V HA 0.448 4.604 4.120 0.061 0.000 0.306 87 V C -0.735 175.472 176.094 0.189 0.000 1.084 87 V CA -0.860 61.584 62.300 0.241 0.000 0.905 87 V CB 2.457 34.456 31.823 0.293 0.000 1.010 87 V HN 0.674 nan 8.190 nan 0.000 0.424 88 K N 1.878 122.356 120.400 0.130 0.000 2.281 88 K HA 0.898 5.255 4.320 0.061 0.000 0.242 88 K C -0.313 176.349 176.600 0.103 0.000 0.971 88 K CA -0.607 55.732 56.287 0.085 0.000 0.834 88 K CB 2.163 34.690 32.500 0.045 0.000 1.181 88 K HN 0.904 nan 8.250 nan 0.000 0.435 89 T N -2.742 111.865 114.554 0.089 0.000 2.903 89 T HA 0.534 4.921 4.350 0.061 0.000 0.299 89 T C 0.647 175.386 174.700 0.064 0.000 1.093 89 T CA -0.745 61.416 62.100 0.102 0.000 1.002 89 T CB 1.708 70.680 68.868 0.173 0.000 1.127 89 T HN 0.437 nan 8.240 nan 0.000 0.488 90 A N 0.523 123.376 122.820 0.055 0.000 2.322 90 A HA 0.185 4.542 4.320 0.061 0.000 0.218 90 A C 1.680 179.284 177.584 0.033 0.000 1.201 90 A CA 1.453 53.513 52.037 0.039 0.000 0.685 90 A CB -1.218 17.805 19.000 0.037 0.000 0.785 90 A HN 1.423 nan 8.150 nan 0.000 0.500 91 G N -3.650 105.170 108.800 0.034 0.000 4.008 91 G HA2 0.460 4.457 3.960 0.061 0.000 0.278 91 G HA3 0.460 4.457 3.960 0.061 0.000 0.278 91 G C 0.854 175.757 174.900 0.005 0.000 1.021 91 G CA 0.727 45.841 45.100 0.023 0.000 0.833 91 G HN 1.551 nan 8.290 nan 0.000 0.454 92 G N -1.095 107.701 108.800 -0.007 0.000 2.192 92 G HA2 0.237 4.234 3.960 0.061 0.000 0.193 92 G HA3 0.237 4.234 3.960 0.061 0.000 0.193 92 G C 0.435 175.286 174.900 -0.082 0.000 0.999 92 G CA 0.096 45.176 45.100 -0.034 0.000 0.659 92 G HN 1.401 nan 8.290 nan 0.000 0.503 93 A N 0.151 122.907 122.820 -0.105 0.000 2.306 93 A HA 0.793 5.150 4.320 0.061 0.000 0.314 93 A C -0.070 177.348 177.584 -0.276 0.000 1.164 93 A CA -0.153 51.716 52.037 -0.280 0.000 0.822 93 A CB 0.744 19.545 19.000 -0.331 0.000 1.130 93 A HN 0.359 nan 8.150 nan 0.000 0.496 94 E N 0.812 120.778 120.200 -0.390 0.000 2.224 94 E HA 0.526 4.913 4.350 0.061 0.000 0.265 94 E C -1.771 174.616 176.600 -0.354 0.000 0.878 94 E CA -0.090 56.178 56.400 -0.220 0.000 0.759 94 E CB 1.862 31.500 29.700 -0.104 0.000 1.164 94 E HN 0.542 nan 8.360 nan 0.000 0.414 95 F N 0.752 120.738 119.950 0.059 0.000 2.495 95 F HA 0.512 5.075 4.527 0.060 0.000 0.327 95 F C 0.949 176.801 175.800 0.087 0.000 1.103 95 F CA -0.802 57.238 58.000 0.066 0.000 0.949 95 F CB 1.857 40.904 39.000 0.079 0.000 1.142 95 F HN 0.446 nan 8.300 nan 0.000 0.457 96 G N 1.548 110.483 108.800 0.225 0.000 2.420 96 G HA2 0.464 4.460 3.960 0.061 0.000 0.284 96 G HA3 0.464 4.460 3.960 0.061 0.000 0.284 96 G C -1.795 173.203 174.900 0.163 0.000 1.177 96 G CA -0.307 44.849 45.100 0.094 0.000 0.841 96 G HN 0.640 nan 8.290 nan 0.000 0.527 97 Y N -1.110 119.241 120.300 0.084 0.000 2.553 97 Y HA 0.623 5.210 4.550 0.061 0.000 0.347 97 Y C -0.072 175.864 175.900 0.061 0.000 1.019 97 Y CA -1.584 56.559 58.100 0.073 0.000 1.032 97 Y CB 1.549 40.051 38.460 0.071 0.000 1.284 97 Y HN 0.414 nan 8.280 nan 0.000 0.466 98 D N 0.562 121.119 120.400 0.262 0.000 2.262 98 D HA 0.232 4.909 4.640 0.061 0.000 0.212 98 D C -0.072 176.457 176.300 0.382 0.000 0.964 98 D CA 0.891 55.001 54.000 0.183 0.000 0.875 98 D CB 0.370 41.246 40.800 0.126 0.000 0.996 98 D HN 0.474 nan 8.370 nan 0.000 0.497 99 R N -0.911 119.870 120.500 0.468 0.000 2.707 99 R HA 0.587 4.963 4.340 0.061 0.000 0.272 99 R C -1.778 174.574 176.300 0.087 0.000 1.011 99 R CA -0.699 55.610 56.100 0.348 0.000 0.893 99 R CB 2.555 33.012 30.300 0.262 0.000 1.233 99 R HN 0.060 nan 8.270 nan 0.000 0.464 100 C N 1.843 121.016 119.300 -0.212 0.000 2.626 100 C HA 0.726 5.223 4.460 0.061 0.000 0.310 100 C C -0.944 173.994 174.990 -0.087 0.000 1.191 100 C CA -0.377 58.437 59.018 -0.339 0.000 1.517 100 C CB 1.539 28.753 27.740 -0.877 0.000 2.102 100 C HN 0.559 nan 8.230 nan 0.000 0.479 101 V N 6.000 125.885 119.914 -0.047 0.000 2.407 101 V HA 0.424 4.581 4.120 0.061 0.000 0.291 101 V C -0.302 175.782 176.094 -0.016 0.000 1.018 101 V CA -0.316 61.995 62.300 0.018 0.000 0.842 101 V CB 1.738 33.566 31.823 0.009 0.000 0.996 101 V HN 0.757 nan 8.190 nan 0.000 0.426 102 V N 4.897 124.812 119.914 0.002 0.000 2.383 102 V HA 0.716 4.873 4.120 0.061 0.000 0.275 102 V C 0.488 176.597 176.094 0.025 0.000 1.036 102 V CA -0.091 62.214 62.300 0.007 0.000 0.889 102 V CB 1.457 33.288 31.823 0.013 0.000 0.985 102 V HN 0.950 nan 8.190 nan 0.000 0.459 103 A N 6.738 129.574 122.820 0.028 0.000 3.082 103 A HA 0.689 5.046 4.320 0.061 0.000 0.328 103 A C -2.173 175.453 177.584 0.071 0.000 1.089 103 A CA -0.880 51.180 52.037 0.038 0.000 0.802 103 A CB 0.833 19.839 19.000 0.009 0.000 1.138 103 A HN 0.665 nan 8.150 nan 0.000 0.474 104 P HA 0.278 nan 4.420 nan 0.000 0.234 104 P C 1.069 178.447 177.300 0.131 0.000 1.175 104 P CA 1.325 64.485 63.100 0.101 0.000 0.801 104 P CB 0.594 32.346 31.700 0.086 0.000 0.891 105 G N 0.846 109.738 108.800 0.154 0.000 2.466 105 G HA2 -0.158 3.838 3.960 0.061 0.000 0.218 105 G HA3 -0.158 3.838 3.960 0.061 0.000 0.218 105 G C -0.803 174.227 174.900 0.217 0.000 1.237 105 G CA -0.239 44.974 45.100 0.189 0.000 0.954 105 G HN 0.337 nan 8.290 nan 0.000 0.580 106 I N -1.263 119.436 120.570 0.214 0.000 2.354 106 I HA 0.741 4.948 4.170 0.061 0.000 0.292 106 I C 0.115 176.285 176.117 0.089 0.000 0.989 106 I CA -0.792 60.623 61.300 0.192 0.000 1.188 106 I CB 1.902 40.066 38.000 0.273 0.000 1.342 106 I HN 0.731 nan 8.210 nan 0.000 0.457 107 E N 6.395 126.593 120.200 -0.004 0.000 2.259 107 E HA 0.351 4.738 4.350 0.061 0.000 0.281 107 E C -1.247 175.285 176.600 -0.114 0.000 1.037 107 E CA -0.655 55.719 56.400 -0.042 0.000 0.854 107 E CB 1.030 30.690 29.700 -0.067 0.000 1.051 107 E HN 0.646 nan 8.360 nan 0.000 0.409 108 L N 5.159 126.256 121.223 -0.211 0.000 2.350 108 L HA 0.321 4.697 4.340 0.061 0.000 0.275 108 L C -0.048 176.497 176.870 -0.542 0.000 1.099 108 L CA -0.277 54.316 54.840 -0.413 0.000 0.808 108 L CB 1.046 42.666 42.059 -0.731 0.000 1.149 108 L HN 0.575 nan 8.230 nan 0.000 0.442 109 I N 2.824 123.151 120.570 -0.405 0.000 2.361 109 I HA 0.123 4.330 4.170 0.061 0.000 0.282 109 I C 0.047 176.057 176.117 -0.178 0.000 1.075 109 I CA -0.269 60.888 61.300 -0.238 0.000 1.205 109 I CB 0.393 38.310 38.000 -0.139 0.000 1.406 109 I HN 0.572 nan 8.210 nan 0.000 0.481 110 Y N 2.463 122.772 120.300 0.014 0.000 2.181 110 Y HA -0.247 4.338 4.550 0.059 0.000 0.288 110 Y C 2.083 178.038 175.900 0.091 0.000 1.146 110 Y CA 1.207 59.377 58.100 0.117 0.000 1.164 110 Y CB -0.404 38.082 38.460 0.044 0.000 0.982 110 Y HN 0.518 nan 8.280 nan 0.000 0.515 111 D N 0.548 121.067 120.400 0.198 0.000 2.154 111 D HA -0.245 4.432 4.640 0.061 0.000 0.190 111 D C 1.898 178.240 176.300 0.070 0.000 1.003 111 D CA 1.707 55.772 54.000 0.109 0.000 0.849 111 D CB -0.450 40.386 40.800 0.061 0.000 0.942 111 D HN 0.188 nan 8.370 nan 0.000 0.446 112 K N -0.268 120.154 120.400 0.036 0.000 2.366 112 K HA -0.074 4.283 4.320 0.061 0.000 0.202 112 K C 0.609 177.208 176.600 -0.003 0.000 1.045 112 K CA 0.376 56.664 56.287 0.001 0.000 0.934 112 K CB 0.160 32.641 32.500 -0.032 0.000 0.746 112 K HN 0.153 nan 8.250 nan 0.000 0.470 113 I N 1.803 122.387 120.570 0.023 0.000 2.595 113 I HA 0.100 4.307 4.170 0.061 0.000 0.275 113 I C -1.178 174.975 176.117 0.061 0.000 1.092 113 I CA -0.471 60.830 61.300 0.001 0.000 1.145 113 I CB 0.422 38.368 38.000 -0.090 0.000 1.276 113 I HN 0.093 nan 8.210 nan 0.000 0.497 114 E N 5.248 125.476 120.200 0.047 0.000 2.868 114 E HA 0.186 4.572 4.350 0.061 0.000 0.246 114 E C 1.062 177.700 176.600 0.063 0.000 0.962 114 E CA 1.210 57.642 56.400 0.053 0.000 0.955 114 E CB 0.299 30.017 29.700 0.029 0.000 0.903 114 E HN 0.904 nan 8.360 nan 0.000 0.524 115 G N 3.017 111.869 108.800 0.086 0.000 2.909 115 G HA2 -0.257 3.739 3.960 0.061 0.000 0.198 115 G HA3 -0.257 3.739 3.960 0.061 0.000 0.198 115 G C -0.530 174.468 174.900 0.164 0.000 1.124 115 G CA -0.565 44.593 45.100 0.096 0.000 0.796 115 G HN 0.472 nan 8.290 nan 0.000 0.489 116 Y N 3.173 123.491 120.300 0.030 0.000 2.346 116 Y HA 0.558 5.145 4.550 0.062 0.000 0.330 116 Y C 0.842 176.761 175.900 0.032 0.000 1.178 116 Y CA -0.142 57.990 58.100 0.054 0.000 1.331 116 Y CB 1.365 39.894 38.460 0.114 0.000 1.253 116 Y HN 0.698 nan 8.280 nan 0.000 0.529 117 S N 1.596 117.148 115.700 -0.246 0.000 2.671 117 S HA 0.381 4.887 4.470 0.061 0.000 0.277 117 S C 0.312 174.355 174.600 -0.928 0.000 1.165 117 S CA -0.868 57.089 58.200 -0.405 0.000 0.822 117 S CB 1.566 64.609 63.200 -0.260 0.000 1.150 117 S HN 0.474 nan 8.310 nan 0.000 0.479 118 E N 0.874 120.474 120.200 -0.999 0.000 2.118 118 E HA -0.091 4.296 4.350 0.061 0.000 0.195 118 E C 1.207 177.481 176.600 -0.542 0.000 0.992 118 E CA 1.754 57.541 56.400 -1.021 0.000 0.804 118 E CB -0.221 29.125 29.700 -0.588 0.000 0.741 118 E HN 0.735 nan 8.360 nan 0.000 0.458 119 E N -0.574 119.397 120.200 -0.381 0.000 2.478 119 E HA 0.141 4.528 4.350 0.061 0.000 0.194 119 E C 1.446 177.912 176.600 -0.225 0.000 1.045 119 E CA 0.638 56.896 56.400 -0.237 0.000 0.868 119 E CB 0.219 29.822 29.700 -0.162 0.000 0.885 119 E HN 0.271 nan 8.360 nan 0.000 0.505 120 A N 0.853 123.475 122.820 -0.330 0.000 2.021 120 A HA 0.185 4.542 4.320 0.061 0.000 0.216 120 A C 2.289 179.710 177.584 -0.272 0.000 1.163 120 A CA 0.953 52.833 52.037 -0.263 0.000 0.676 120 A CB -0.428 18.411 19.000 -0.269 0.000 0.818 120 A HN 0.266 nan 8.150 nan 0.000 0.453 121 A N 0.413 122.986 122.820 -0.411 0.000 1.971 121 A HA -0.041 4.316 4.320 0.061 0.000 0.222 121 A C 2.376 179.943 177.584 -0.028 0.000 1.182 121 A CA 2.279 54.234 52.037 -0.136 0.000 0.649 121 A CB -0.962 18.035 19.000 -0.005 0.000 0.818 121 A HN 1.164 nan 8.150 nan 0.000 0.458 122 A N -1.067 121.714 122.820 -0.064 0.000 2.172 122 A HA -0.009 4.347 4.320 0.061 0.000 0.216 122 A C 1.967 179.539 177.584 -0.019 0.000 1.154 122 A CA 1.948 53.961 52.037 -0.040 0.000 0.701 122 A CB -0.255 18.714 19.000 -0.052 0.000 0.789 122 A HN 0.680 nan 8.150 nan 0.000 0.465 123 K N -1.351 119.047 120.400 -0.003 0.000 2.424 123 K HA 0.327 4.684 4.320 0.061 0.000 0.198 123 K C -0.333 176.301 176.600 0.057 0.000 1.190 123 K CA 0.052 56.349 56.287 0.018 0.000 0.935 123 K CB 0.286 32.793 32.500 0.011 0.000 1.087 123 K HN 0.283 nan 8.250 nan 0.000 0.524 124 L N 4.118 125.410 121.223 0.114 0.000 2.366 124 L HA 0.529 4.906 4.340 0.061 0.000 0.266 124 L C -2.620 174.417 176.870 0.279 0.000 1.010 124 L CA -2.054 52.904 54.840 0.196 0.000 0.879 124 L CB 1.666 43.905 42.059 0.300 0.000 1.228 124 L HN 0.035 nan 8.230 nan 0.000 0.439 125 P HA 0.235 nan 4.420 nan 0.000 0.294 125 P C -1.199 176.155 177.300 0.089 0.000 1.294 125 P CA -0.514 62.651 63.100 0.108 0.000 0.827 125 P CB 0.908 32.602 31.700 -0.011 0.000 0.992 126 H N 0.863 120.090 119.070 0.262 0.000 2.872 126 H HA 0.581 5.173 4.556 0.061 0.000 0.273 126 H C 0.056 175.534 175.328 0.250 0.000 1.205 126 H CA -0.986 55.184 56.048 0.203 0.000 1.342 126 H CB -0.038 29.850 29.762 0.210 0.000 1.469 126 H HN 0.361 nan 8.280 nan 0.000 0.487 127 A N 4.439 127.265 122.820 0.010 0.000 3.056 127 A HA 0.038 4.395 4.320 0.061 0.000 0.274 127 A C 0.159 177.923 177.584 0.300 0.000 1.661 127 A CA -0.687 51.362 52.037 0.020 0.000 1.363 127 A CB -0.965 18.045 19.000 0.017 0.000 1.139 127 A HN 1.044 nan 8.150 nan 0.000 0.598 128 W N 0.778 122.095 121.300 0.028 0.000 2.870 128 W HA 0.230 4.928 4.660 0.063 0.000 0.358 128 W C -0.019 176.595 176.519 0.157 0.000 1.043 128 W CA -0.150 57.285 57.345 0.151 0.000 1.692 128 W CB 0.471 30.078 29.460 0.245 0.000 1.100 128 W HN 0.371 nan 8.180 nan 0.000 0.557 129 K N 0.105 120.626 120.400 0.201 0.000 2.435 129 K HA 0.628 4.985 4.320 0.061 0.000 0.251 129 K C -0.519 176.067 176.600 -0.023 0.000 0.954 129 K CA -0.427 55.910 56.287 0.084 0.000 0.820 129 K CB 2.550 35.145 32.500 0.157 0.000 1.292 129 K HN -0.204 nan 8.250 nan 0.000 0.436 130 A N 0.592 123.352 122.820 -0.101 0.000 2.347 130 A HA 0.962 5.319 4.320 0.061 0.000 0.301 130 A C 0.231 177.640 177.584 -0.292 0.000 1.163 130 A CA 0.147 52.085 52.037 -0.165 0.000 0.860 130 A CB 1.292 20.198 19.000 -0.156 0.000 1.367 130 A HN 0.832 nan 8.150 nan 0.000 0.461 131 G N -0.605 107.897 108.800 -0.497 0.000 2.055 131 G HA2 0.005 4.002 3.960 0.061 0.000 0.160 131 G HA3 0.005 4.002 3.960 0.061 0.000 0.160 131 G C 0.775 175.306 174.900 -0.615 0.000 1.087 131 G CA 0.885 45.334 45.100 -1.085 0.000 1.269 131 G HN 1.121 nan 8.290 nan 0.000 0.461 132 E N 0.887 120.807 120.200 -0.466 0.000 2.058 132 E HA -0.188 4.199 4.350 0.061 0.000 0.194 132 E C 2.158 178.648 176.600 -0.185 0.000 0.997 132 E CA 2.259 58.505 56.400 -0.258 0.000 0.801 132 E CB -0.821 28.770 29.700 -0.182 0.000 0.746 132 E HN 0.527 nan 8.360 nan 0.000 0.450 133 Q N 0.776 120.469 119.800 -0.179 0.000 2.096 133 Q HA -0.085 4.292 4.340 0.061 0.000 0.204 133 Q C 2.103 178.022 176.000 -0.136 0.000 0.982 133 Q CA 2.655 58.369 55.803 -0.149 0.000 0.850 133 Q CB -0.515 28.123 28.738 -0.167 0.000 0.901 133 Q HN 0.449 nan 8.270 nan 0.000 0.422 134 T N -0.227 114.235 114.554 -0.153 0.000 2.867 134 T HA -0.046 4.341 4.350 0.061 0.000 0.268 134 T C 1.691 176.324 174.700 -0.111 0.000 1.057 134 T CA 0.984 63.012 62.100 -0.119 0.000 1.136 134 T CB -0.370 68.419 68.868 -0.131 0.000 0.874 134 T HN 0.420 nan 8.240 nan 0.000 0.466 135 A N 1.310 124.051 122.820 -0.131 0.000 1.898 135 A HA 0.055 4.411 4.320 0.061 0.000 0.216 135 A C 2.248 179.781 177.584 -0.084 0.000 1.181 135 A CA 0.884 52.857 52.037 -0.107 0.000 0.620 135 A CB -0.730 18.202 19.000 -0.115 0.000 0.819 135 A HN 0.468 nan 8.150 nan 0.000 0.442 136 I N -0.552 119.970 120.570 -0.081 0.000 2.069 136 I HA -0.323 3.884 4.170 0.061 0.000 0.237 136 I C 2.512 178.600 176.117 -0.048 0.000 1.053 136 I CA 1.729 62.994 61.300 -0.057 0.000 1.311 136 I CB -0.420 37.548 38.000 -0.054 0.000 1.030 136 I HN 0.337 nan 8.210 nan 0.000 0.398 137 L N 0.342 121.534 121.223 -0.051 0.000 2.081 137 L HA -0.284 4.093 4.340 0.061 0.000 0.212 137 L C 2.755 179.589 176.870 -0.060 0.000 1.080 137 L CA 1.382 56.198 54.840 -0.041 0.000 0.754 137 L CB -0.280 41.758 42.059 -0.035 0.000 0.893 137 L HN 0.221 nan 8.230 nan 0.000 0.433 138 R N 0.013 120.462 120.500 -0.085 0.000 2.075 138 R HA -0.146 4.231 4.340 0.061 0.000 0.232 138 R C 2.234 178.470 176.300 -0.106 0.000 1.126 138 R CA 1.398 57.421 56.100 -0.128 0.000 0.963 138 R CB -0.326 29.896 30.300 -0.130 0.000 0.858 138 R HN 0.049 nan 8.270 nan 0.000 0.435 139 K N 0.670 121.031 120.400 -0.065 0.000 2.026 139 K HA -0.147 4.210 4.320 0.061 0.000 0.208 139 K C 2.044 178.638 176.600 -0.010 0.000 1.048 139 K CA 1.878 58.144 56.287 -0.035 0.000 0.929 139 K CB -0.138 32.345 32.500 -0.028 0.000 0.713 139 K HN 0.412 nan 8.250 nan 0.000 0.439 140 Q N 0.018 119.812 119.800 -0.009 0.000 2.084 140 Q HA -0.142 4.234 4.340 0.061 0.000 0.202 140 Q C 2.064 178.092 176.000 0.047 0.000 0.978 140 Q CA 1.188 57.001 55.803 0.017 0.000 0.844 140 Q CB -0.085 28.659 28.738 0.011 0.000 0.898 140 Q HN 0.080 nan 8.270 nan 0.000 0.426 141 L N 0.783 122.022 121.223 0.027 0.000 2.201 141 L HA -0.142 4.235 4.340 0.061 0.000 0.212 141 L C 1.839 178.836 176.870 0.213 0.000 1.105 141 L CA 1.624 56.524 54.840 0.101 0.000 0.775 141 L CB -0.287 41.746 42.059 -0.044 0.000 0.913 141 L HN 0.187 nan 8.230 nan 0.000 0.440 142 E N -0.912 119.337 120.200 0.082 0.000 2.216 142 E HA -0.151 4.236 4.350 0.061 0.000 0.192 142 E C 1.209 177.928 176.600 0.198 0.000 0.988 142 E CA 0.767 57.264 56.400 0.162 0.000 0.834 142 E CB 0.081 29.803 29.700 0.038 0.000 0.772 142 E HN 0.441 nan 8.360 nan 0.000 0.479 143 D N 0.192 120.668 120.400 0.127 0.000 2.323 143 D HA -0.002 4.675 4.640 0.061 0.000 0.209 143 D C 0.750 177.101 176.300 0.084 0.000 0.973 143 D CA 0.234 54.288 54.000 0.090 0.000 0.874 143 D CB 0.113 40.943 40.800 0.049 0.000 0.930 143 D HN 0.129 nan 8.370 nan 0.000 0.521 144 M N 1.009 120.685 119.600 0.127 0.000 2.252 144 M HA 0.157 4.673 4.480 0.061 0.000 0.333 144 M C -0.105 176.146 176.300 -0.082 0.000 1.111 144 M CA -0.131 55.206 55.300 0.063 0.000 1.140 144 M CB 0.791 33.465 32.600 0.124 0.000 1.538 144 M HN -0.078 nan 8.290 nan 0.000 0.448 145 A N 3.578 126.326 122.820 -0.120 0.000 2.401 145 A HA 0.119 4.476 4.320 0.061 0.000 0.259 145 A C -0.331 177.063 177.584 -0.317 0.000 1.103 145 A CA -0.554 51.365 52.037 -0.197 0.000 0.789 145 A CB 0.131 19.069 19.000 -0.102 0.000 1.035 145 A HN 0.824 nan 8.150 nan 0.000 0.491 146 D N 1.425 121.557 120.400 -0.446 0.000 2.389 146 D HA 0.335 5.011 4.640 0.061 0.000 0.263 146 D C 1.211 177.417 176.300 -0.155 0.000 1.255 146 D CA 1.966 55.738 54.000 -0.380 0.000 0.914 146 D CB 0.292 40.922 40.800 -0.283 0.000 1.116 146 D HN 1.016 nan 8.370 nan 0.000 0.502 147 G N 2.639 111.386 108.800 -0.089 0.000 2.296 147 G HA2 -0.201 3.796 3.960 0.061 0.000 0.188 147 G HA3 -0.201 3.796 3.960 0.061 0.000 0.188 147 G C 1.110 175.994 174.900 -0.027 0.000 1.000 147 G CA 0.224 45.297 45.100 -0.044 0.000 0.672 147 G HN 0.682 nan 8.290 nan 0.000 0.483 148 G N 0.262 109.041 108.800 -0.035 0.000 2.708 148 G HA2 0.337 4.333 3.960 0.061 0.000 0.210 148 G HA3 0.337 4.333 3.960 0.061 0.000 0.210 148 G C 0.868 175.776 174.900 0.013 0.000 1.141 148 G CA 1.514 46.607 45.100 -0.012 0.000 0.788 148 G HN 1.488 nan 8.290 nan 0.000 0.531 149 T N -1.002 113.563 114.554 0.018 0.000 0.554 149 T HA -0.172 4.215 4.350 0.061 0.000 0.772 149 T C -0.193 174.519 174.700 0.021 0.000 0.992 149 T CA 0.587 62.701 62.100 0.023 0.000 4.069 149 T CB -0.457 68.434 68.868 0.038 0.000 2.298 149 T HN 0.358 nan 8.240 nan 0.000 0.397 150 V N 4.499 124.416 119.914 0.005 0.000 2.540 150 V HA 0.807 4.964 4.120 0.061 0.000 0.302 150 V C 0.472 176.547 176.094 -0.032 0.000 1.035 150 V CA -0.738 61.560 62.300 -0.004 0.000 0.873 150 V CB 1.943 33.764 31.823 -0.003 0.000 0.992 150 V HN 0.979 nan 8.190 nan 0.000 0.428 151 V N 2.943 122.832 119.914 -0.042 0.000 2.815 151 V HA 0.765 4.922 4.120 0.061 0.000 0.314 151 V C -0.676 175.357 176.094 -0.102 0.000 1.064 151 V CA -0.692 61.558 62.300 -0.083 0.000 0.952 151 V CB 2.003 33.767 31.823 -0.098 0.000 1.020 151 V HN 0.716 nan 8.190 nan 0.000 0.439 152 I N 3.077 123.564 120.570 -0.139 0.000 2.466 152 I HA 0.735 4.942 4.170 0.061 0.000 0.289 152 I C -0.003 175.985 176.117 -0.215 0.000 1.026 152 I CA -0.791 60.410 61.300 -0.166 0.000 1.078 152 I CB 2.035 39.937 38.000 -0.164 0.000 1.249 152 I HN 0.932 nan 8.210 nan 0.000 0.429 153 A N 8.053 130.720 122.820 -0.255 0.000 2.536 153 A HA 0.670 5.027 4.320 0.061 0.000 0.329 153 A C -2.639 174.719 177.584 -0.377 0.000 1.321 153 A CA -1.571 50.298 52.037 -0.280 0.000 0.804 153 A CB 0.067 18.916 19.000 -0.252 0.000 1.126 153 A HN 0.317 nan 8.150 nan 0.000 0.480 154 P HA 0.048 nan 4.420 nan 0.000 0.264 154 P C -1.993 174.976 177.300 -0.551 0.000 1.183 154 P CA -0.353 62.390 63.100 -0.594 0.000 0.763 154 P CB 0.526 31.956 31.700 -0.451 0.000 0.807 155 P HA 0.211 nan 4.420 nan 0.000 0.317 155 P C -0.703 176.348 177.300 -0.415 0.000 1.316 155 P CA 0.268 63.083 63.100 -0.475 0.000 0.744 155 P CB 0.608 32.043 31.700 -0.441 0.000 1.521 156 A N -2.415 120.302 122.820 -0.171 0.000 2.733 156 A HA 0.741 5.098 4.320 0.061 0.000 0.299 156 A C -0.203 177.489 177.584 0.181 0.000 1.252 156 A CA 0.042 52.103 52.037 0.041 0.000 0.677 156 A CB 0.455 19.493 19.000 0.064 0.000 1.361 156 A HN 0.813 nan 8.150 nan 0.000 0.528 157 A N -1.554 121.395 122.820 0.216 0.000 5.805 157 A HA 0.049 4.406 4.320 0.061 0.000 0.256 157 A C -2.483 175.276 177.584 0.292 0.000 2.214 157 A CA 0.501 52.667 52.037 0.215 0.000 0.709 157 A CB -2.893 16.214 19.000 0.179 0.000 1.038 157 A HN 1.177 nan 8.150 nan 0.000 0.350 158 P HA 0.617 nan 4.420 nan 0.000 0.280 158 P C -0.494 177.091 177.300 0.475 0.000 1.300 158 P CA 0.369 63.649 63.100 0.301 0.000 0.785 158 P CB -0.091 31.722 31.700 0.187 0.000 0.874 159 F N 0.683 120.764 119.950 0.218 0.000 2.740 159 F HA 0.699 5.262 4.527 0.060 0.000 0.357 159 F C -0.144 175.845 175.800 0.315 0.000 1.141 159 F CA -1.916 56.257 58.000 0.287 0.000 1.044 159 F CB 1.218 40.337 39.000 0.197 0.000 1.430 159 F HN 0.049 nan 8.300 nan 0.000 0.518 160 R N 1.123 121.933 120.500 0.516 0.000 2.254 160 R HA 0.435 4.811 4.340 0.061 0.000 0.318 160 R C -0.739 175.692 176.300 0.219 0.000 1.031 160 R CA -0.224 56.062 56.100 0.310 0.000 0.905 160 R CB 0.766 31.279 30.300 0.355 0.000 1.050 160 R HN 1.143 nan 8.270 nan 0.000 0.456 161 c N 7.393 126.004 118.600 0.019 0.000 2.103 161 c HA -0.077 4.529 4.570 0.061 0.000 0.199 161 c C -1.214 172.844 174.090 -0.055 0.000 1.155 161 c CA -0.639 55.682 56.329 -0.013 0.000 2.939 161 c CB -0.774 41.759 42.510 0.039 0.000 1.739 161 c HN 0.857 nan 8.230 nan 0.000 0.268 162 P HA -0.159 nan 4.420 nan 0.000 0.219 162 P C -1.279 176.132 177.300 0.184 0.000 1.158 162 P CA 2.641 65.545 63.100 -0.326 0.000 0.895 162 P CB -0.460 31.128 31.700 -0.186 0.000 0.792 163 P HA -0.042 nan 4.420 nan 0.000 0.234 163 P C 1.494 179.027 177.300 0.388 0.000 1.167 163 P CA 1.473 64.882 63.100 0.514 0.000 0.763 163 P CB -0.800 31.223 31.700 0.540 0.000 0.835 164 G N 1.657 110.659 108.800 0.338 0.000 2.599 164 G HA2 -0.240 3.757 3.960 0.061 0.000 0.219 164 G HA3 -0.240 3.757 3.960 0.061 0.000 0.219 164 G C -0.749 174.366 174.900 0.357 0.000 1.193 164 G CA 1.135 46.479 45.100 0.407 0.000 0.778 164 G HN 0.272 nan 8.290 nan 0.000 0.589 165 P HA -0.089 nan 4.420 nan 0.000 0.216 165 P C 1.022 178.015 177.300 -0.512 0.000 1.150 165 P CA 1.087 63.962 63.100 -0.376 0.000 0.837 165 P CB -0.105 31.095 31.700 -0.832 0.000 0.786 166 Y N -1.019 119.189 120.300 -0.153 0.000 2.448 166 Y HA 0.056 4.643 4.550 0.063 0.000 0.289 166 Y C 2.460 178.249 175.900 -0.185 0.000 1.114 166 Y CA 0.413 58.272 58.100 -0.403 0.000 1.235 166 Y CB -0.888 36.857 38.460 -1.191 0.000 1.045 166 Y HN 0.041 nan 8.280 nan 0.000 0.554 167 E N 1.138 121.420 120.200 0.136 0.000 2.107 167 E HA -0.195 4.192 4.350 0.061 0.000 0.191 167 E C 2.292 179.023 176.600 0.219 0.000 0.982 167 E CA 0.531 57.128 56.400 0.328 0.000 0.809 167 E CB 0.019 29.932 29.700 0.355 0.000 0.756 167 E HN 0.388 nan 8.360 nan 0.000 0.459 168 R N 0.256 120.845 120.500 0.148 0.000 2.083 168 R HA -0.155 4.222 4.340 0.061 0.000 0.237 168 R C 2.268 178.601 176.300 0.055 0.000 1.137 168 R CA 1.542 57.706 56.100 0.107 0.000 0.951 168 R CB -0.315 30.050 30.300 0.110 0.000 0.851 168 R HN 0.193 nan 8.270 nan 0.000 0.434 169 A N -0.036 122.792 122.820 0.013 0.000 1.933 169 A HA -0.142 4.215 4.320 0.061 0.000 0.218 169 A C 2.161 179.705 177.584 -0.066 0.000 1.175 169 A CA 1.935 53.932 52.037 -0.068 0.000 0.628 169 A CB -0.491 18.436 19.000 -0.122 0.000 0.814 169 A HN 0.461 nan 8.150 nan 0.000 0.444 170 S N -0.348 115.444 115.700 0.154 0.000 2.356 170 S HA -0.176 4.331 4.470 0.061 0.000 0.223 170 S C 2.111 176.780 174.600 0.115 0.000 1.032 170 S CA 1.342 59.678 58.200 0.226 0.000 1.005 170 S CB -0.330 63.214 63.200 0.573 0.000 0.867 170 S HN 0.548 nan 8.310 nan 0.000 0.449 171 Q N 0.966 120.868 119.800 0.169 0.000 2.084 171 Q HA -0.009 4.368 4.340 0.061 0.000 0.202 171 Q C 2.463 178.585 176.000 0.202 0.000 0.978 171 Q CA 1.034 56.963 55.803 0.210 0.000 0.844 171 Q CB -0.931 27.908 28.738 0.169 0.000 0.898 171 Q HN 0.434 nan 8.270 nan 0.000 0.426 172 V N 0.925 120.887 119.914 0.079 0.000 2.295 172 V HA -0.264 3.893 4.120 0.061 0.000 0.246 172 V C 2.332 178.419 176.094 -0.012 0.000 1.049 172 V CA 1.816 64.148 62.300 0.053 0.000 1.024 172 V CB -1.131 30.692 31.823 -0.001 0.000 0.648 172 V HN 0.348 nan 8.190 nan 0.000 0.447 173 A N -0.774 121.922 122.820 -0.206 0.000 1.972 173 A HA -0.279 4.078 4.320 0.061 0.000 0.219 173 A C 2.165 179.477 177.584 -0.452 0.000 1.169 173 A CA 2.082 53.836 52.037 -0.472 0.000 0.635 173 A CB -0.783 17.647 19.000 -0.950 0.000 0.810 173 A HN 0.705 nan 8.150 nan 0.000 0.446 174 Y N -1.052 119.027 120.300 -0.368 0.000 2.224 174 Y HA -0.240 4.346 4.550 0.060 0.000 0.289 174 Y C 2.084 178.040 175.900 0.094 0.000 1.146 174 Y CA 1.824 59.947 58.100 0.039 0.000 1.182 174 Y CB -0.642 37.928 38.460 0.183 0.000 0.983 174 Y HN 0.432 nan 8.280 nan 0.000 0.524 175 Y N -0.239 119.877 120.300 -0.307 0.000 2.153 175 Y HA -0.078 4.511 4.550 0.065 0.000 0.289 175 Y C 2.124 177.844 175.900 -0.300 0.000 1.119 175 Y CA 1.339 59.205 58.100 -0.390 0.000 1.116 175 Y CB -0.954 37.390 38.460 -0.193 0.000 1.004 175 Y HN 0.093 nan 8.280 nan 0.000 0.501 176 L N 1.561 122.586 121.223 -0.330 0.000 2.230 176 L HA -0.320 4.057 4.340 0.061 0.000 0.217 176 L C 2.095 178.763 176.870 -0.336 0.000 1.090 176 L CA 1.686 56.322 54.840 -0.340 0.000 0.771 176 L CB -0.969 41.025 42.059 -0.108 0.000 0.892 176 L HN 0.272 nan 8.230 nan 0.000 0.438 177 K N -1.025 119.207 120.400 -0.280 0.000 2.442 177 K HA -0.047 4.310 4.320 0.061 0.000 0.198 177 K C 1.875 178.328 176.600 -0.244 0.000 1.044 177 K CA 1.027 57.212 56.287 -0.170 0.000 0.948 177 K CB -0.240 32.215 32.500 -0.074 0.000 0.762 177 K HN 0.393 nan 8.250 nan 0.000 0.472 178 A N 0.134 122.666 122.820 -0.479 0.000 2.119 178 A HA -0.105 4.252 4.320 0.061 0.000 0.217 178 A C 0.968 178.336 177.584 -0.361 0.000 1.153 178 A CA 0.922 52.652 52.037 -0.512 0.000 0.692 178 A CB -0.327 18.129 19.000 -0.907 0.000 0.799 178 A HN 0.391 nan 8.150 nan 0.000 0.458 179 H N -1.178 117.717 119.070 -0.292 0.000 2.475 179 H HA 0.268 4.861 4.556 0.061 0.000 0.276 179 H C -1.039 174.220 175.328 -0.115 0.000 1.126 179 H CA -0.709 55.229 56.048 -0.184 0.000 1.023 179 H CB 0.319 29.972 29.762 -0.182 0.000 1.669 179 H HN 0.127 nan 8.280 nan 0.000 0.573 180 K N -0.330 120.073 120.400 0.005 0.000 5.099 180 K HA -0.082 4.275 4.320 0.061 0.000 0.704 180 K C -2.833 173.768 176.600 0.001 0.000 2.391 180 K CA -0.354 55.932 56.287 -0.002 0.000 1.857 180 K CB -0.879 31.625 32.500 0.007 0.000 3.037 180 K HN 0.080 nan 8.250 nan 0.000 0.160 181 P HA -0.110 nan 4.420 nan 0.000 0.272 181 P C -0.283 177.028 177.300 0.017 0.000 1.424 181 P CA 0.561 63.675 63.100 0.023 0.000 0.786 181 P CB -0.073 31.647 31.700 0.034 0.000 1.661 182 M N 0.222 119.828 119.600 0.010 0.000 2.065 182 M HA 0.408 4.925 4.480 0.061 0.000 0.308 182 M C -0.730 175.573 176.300 0.006 0.000 0.939 182 M CA -0.396 54.907 55.300 0.006 0.000 0.890 182 M CB 0.083 32.682 32.600 -0.001 0.000 1.383 182 M HN -0.278 nan 8.290 nan 0.000 0.381 183 S N 1.838 117.542 115.700 0.006 0.000 2.636 183 S HA 0.639 5.146 4.470 0.061 0.000 0.266 183 S C -1.735 172.865 174.600 0.001 0.000 1.116 183 S CA -1.142 57.062 58.200 0.007 0.000 0.893 183 S CB 1.368 64.581 63.200 0.021 0.000 1.171 183 S HN 0.489 nan 8.310 nan 0.000 0.482 184 K N 0.834 121.231 120.400 -0.004 0.000 2.600 184 K HA 0.460 4.817 4.320 0.061 0.000 0.262 184 K C -2.013 174.566 176.600 -0.034 0.000 0.935 184 K CA -0.447 55.830 56.287 -0.017 0.000 0.866 184 K CB 1.960 34.464 32.500 0.006 0.000 1.354 184 K HN 0.355 nan 8.250 nan 0.000 0.419 185 V N 4.079 123.947 119.914 -0.076 0.000 2.427 185 V HA 0.509 4.666 4.120 0.061 0.000 0.286 185 V C -0.533 175.498 176.094 -0.105 0.000 1.034 185 V CA -0.724 61.512 62.300 -0.106 0.000 0.893 185 V CB 1.177 32.892 31.823 -0.181 0.000 0.982 185 V HN 0.512 nan 8.190 nan 0.000 0.452 186 I N 5.762 126.274 120.570 -0.096 0.000 2.466 186 I HA 0.513 4.720 4.170 0.061 0.000 0.289 186 I C -0.377 175.653 176.117 -0.144 0.000 1.026 186 I CA -0.148 61.087 61.300 -0.110 0.000 1.078 186 I CB 1.863 39.830 38.000 -0.055 0.000 1.249 186 I HN 0.419 nan 8.210 nan 0.000 0.429 187 I N 6.831 127.308 120.570 -0.155 0.000 2.406 187 I HA 0.424 4.631 4.170 0.061 0.000 0.290 187 I C -0.866 175.135 176.117 -0.194 0.000 0.999 187 I CA -0.591 60.645 61.300 -0.107 0.000 1.124 187 I CB 1.181 39.255 38.000 0.124 0.000 1.289 187 I HN 0.228 nan 8.210 nan 0.000 0.441 188 L N 5.661 126.754 121.223 -0.216 0.000 2.295 188 L HA 0.495 4.872 4.340 0.061 0.000 0.281 188 L C -0.565 176.190 176.870 -0.191 0.000 1.018 188 L CA -0.402 54.285 54.840 -0.255 0.000 0.841 188 L CB 1.037 42.894 42.059 -0.336 0.000 1.218 188 L HN 0.535 nan 8.230 nan 0.000 0.424 189 D N 0.742 121.036 120.400 -0.176 0.000 2.326 189 D HA 0.340 5.017 4.640 0.061 0.000 0.248 189 D C 0.260 176.531 176.300 -0.050 0.000 1.001 189 D CA -0.451 53.515 54.000 -0.058 0.000 0.961 189 D CB 2.239 43.121 40.800 0.136 0.000 1.183 189 D HN 0.305 nan 8.370 nan 0.000 0.502 190 S N -0.078 115.622 115.700 -0.000 0.000 2.568 190 S HA 0.261 4.767 4.470 0.061 0.000 0.232 190 S C -0.261 174.387 174.600 0.080 0.000 0.975 190 S CA -0.395 57.809 58.200 0.007 0.000 0.949 190 S CB 0.246 63.422 63.200 -0.039 0.000 0.829 190 S HN 0.297 nan 8.310 nan 0.000 0.479 191 S N 0.590 116.385 115.700 0.160 0.000 2.564 191 S HA 0.343 4.850 4.470 0.061 0.000 0.274 191 S C 0.342 175.124 174.600 0.303 0.000 1.124 191 S CA -0.737 57.602 58.200 0.231 0.000 0.869 191 S CB 1.846 65.230 63.200 0.306 0.000 1.105 191 S HN 0.054 nan 8.310 nan 0.000 0.472 192 Q N 0.959 120.912 119.800 0.255 0.000 2.049 192 Q HA -0.004 4.373 4.340 0.061 0.000 0.198 192 Q C 0.949 177.218 176.000 0.449 0.000 0.971 192 Q CA 1.322 57.294 55.803 0.281 0.000 0.833 192 Q CB -0.059 28.781 28.738 0.170 0.000 0.896 192 Q HN 0.907 nan 8.270 nan 0.000 0.434 193 T N -1.647 113.092 114.554 0.308 0.000 2.905 193 T HA 0.628 5.014 4.350 0.061 0.000 0.283 193 T C -0.300 174.527 174.700 0.212 0.000 1.031 193 T CA -0.882 61.305 62.100 0.146 0.000 1.002 193 T CB 1.539 70.417 68.868 0.016 0.000 1.200 193 T HN 0.148 nan 8.240 nan 0.000 0.560 194 F N -2.280 117.595 119.950 -0.125 0.000 2.741 194 F HA 0.746 5.310 4.527 0.062 0.000 0.313 194 F C -0.866 174.836 175.800 -0.164 0.000 1.153 194 F CA -1.450 56.459 58.000 -0.152 0.000 0.931 194 F CB 0.788 39.529 39.000 -0.431 0.000 1.335 194 F HN 0.530 nan 8.300 nan 0.000 0.460 195 S N 1.157 117.022 115.700 0.275 0.000 2.516 195 S HA 0.255 4.762 4.470 0.061 0.000 0.282 195 S C -0.159 174.601 174.600 0.266 0.000 1.286 195 S CA -0.025 58.291 58.200 0.195 0.000 1.066 195 S CB -0.022 63.310 63.200 0.219 0.000 0.884 195 S HN 0.718 nan 8.310 nan 0.000 0.491 196 K N 1.286 121.695 120.400 0.015 0.000 3.071 196 K HA -0.280 4.077 4.320 0.061 0.000 0.265 196 K C 1.095 177.594 176.600 -0.168 0.000 1.060 196 K CA 0.829 57.032 56.287 -0.141 0.000 0.767 196 K CB -1.387 30.938 32.500 -0.292 0.000 1.241 196 K HN 0.720 nan 8.250 nan 0.000 0.486 197 Q N 0.505 120.067 119.800 -0.397 0.000 2.014 197 Q HA -0.237 4.140 4.340 0.061 0.000 0.207 197 Q C 1.404 177.033 176.000 -0.617 0.000 0.993 197 Q CA 2.499 57.732 55.803 -0.949 0.000 0.850 197 Q CB -0.049 27.909 28.738 -1.300 0.000 0.916 197 Q HN 0.529 nan 8.270 nan 0.000 0.417 198 S N 0.271 115.708 115.700 -0.438 0.000 2.419 198 S HA -0.187 4.320 4.470 0.061 0.000 0.233 198 S C 1.779 176.204 174.600 -0.292 0.000 1.016 198 S CA 1.418 59.428 58.200 -0.316 0.000 0.974 198 S CB -0.185 62.873 63.200 -0.237 0.000 0.786 198 S HN 0.376 nan 8.310 nan 0.000 0.492 199 Q N 0.170 119.771 119.800 -0.331 0.000 2.137 199 Q HA 0.191 4.567 4.340 0.061 0.000 0.198 199 Q C 1.635 177.392 176.000 -0.405 0.000 0.960 199 Q CA 0.909 56.515 55.803 -0.328 0.000 0.847 199 Q CB -0.426 28.077 28.738 -0.391 0.000 0.915 199 Q HN 0.439 nan 8.270 nan 0.000 0.448 200 F N 0.539 120.187 119.950 -0.505 0.000 2.075 200 F HA -0.189 4.374 4.527 0.061 0.000 0.297 200 F C 2.370 177.422 175.800 -1.247 0.000 1.113 200 F CA 1.401 58.861 58.000 -0.901 0.000 1.218 200 F CB -0.793 37.686 39.000 -0.867 0.000 0.984 200 F HN -0.055 nan 8.300 nan 0.000 0.472 201 S N -0.353 114.910 115.700 -0.729 0.000 2.370 201 S HA -0.263 4.244 4.470 0.061 0.000 0.226 201 S C 1.974 176.416 174.600 -0.263 0.000 1.033 201 S CA 1.631 59.516 58.200 -0.525 0.000 1.011 201 S CB -0.388 62.651 63.200 -0.268 0.000 0.852 201 S HN 0.159 nan 8.310 nan 0.000 0.457 202 K N 1.600 121.879 120.400 -0.203 0.000 2.147 202 K HA -0.019 4.337 4.320 0.061 0.000 0.205 202 K C 1.973 178.519 176.600 -0.090 0.000 1.049 202 K CA 1.417 57.655 56.287 -0.082 0.000 0.936 202 K CB -0.986 31.480 32.500 -0.057 0.000 0.722 202 K HN 0.316 nan 8.250 nan 0.000 0.446 203 G N -0.336 108.323 108.800 -0.236 0.000 2.404 203 G HA2 -0.202 3.795 3.960 0.061 0.000 0.215 203 G HA3 -0.202 3.795 3.960 0.061 0.000 0.215 203 G C 1.033 175.766 174.900 -0.278 0.000 1.174 203 G CA 0.681 45.464 45.100 -0.528 0.000 0.780 203 G HN 0.272 nan 8.290 nan 0.000 0.537 204 W N 1.084 122.249 121.300 -0.226 0.000 2.381 204 W HA 0.100 4.796 4.660 0.060 0.000 0.301 204 W C 2.477 178.973 176.519 -0.039 0.000 1.205 204 W CA 0.722 57.990 57.345 -0.128 0.000 1.285 204 W CB -0.951 28.286 29.460 -0.372 0.000 1.133 204 W HN 0.370 nan 8.180 nan 0.000 0.521 205 E N -0.084 120.248 120.200 0.219 0.000 2.038 205 E HA -0.257 4.130 4.350 0.061 0.000 0.195 205 E C 2.264 178.929 176.600 0.110 0.000 1.000 205 E CA 1.722 58.261 56.400 0.232 0.000 0.803 205 E CB -0.335 29.477 29.700 0.187 0.000 0.750 205 E HN 0.135 nan 8.360 nan 0.000 0.448 206 R N 0.040 120.550 120.500 0.017 0.000 2.073 206 R HA -0.173 4.204 4.340 0.061 0.000 0.234 206 R C 1.944 178.182 176.300 -0.103 0.000 1.134 206 R CA 1.251 57.333 56.100 -0.031 0.000 0.952 206 R CB 0.062 30.339 30.300 -0.037 0.000 0.850 206 R HN 0.094 nan 8.270 nan 0.000 0.433 207 L N -1.326 119.745 121.223 -0.253 0.000 2.189 207 L HA 0.029 4.406 4.340 0.061 0.000 0.199 207 L C 1.318 177.917 176.870 -0.452 0.000 1.074 207 L CA 1.509 56.047 54.840 -0.504 0.000 0.783 207 L CB -0.859 40.546 42.059 -1.089 0.000 0.955 207 L HN 0.167 nan 8.230 nan 0.000 0.460 208 Y N -0.015 120.338 120.300 0.089 0.000 2.555 208 Y HA 0.587 5.174 4.550 0.062 0.000 0.259 208 Y C 1.252 177.212 175.900 0.099 0.000 1.179 208 Y CA -0.498 57.645 58.100 0.071 0.000 1.230 208 Y CB -0.382 38.090 38.460 0.021 0.000 1.146 208 Y HN 0.195 nan 8.280 nan 0.000 0.526 209 G N 0.184 109.116 108.800 0.219 0.000 2.757 209 G HA2 -0.182 3.815 3.960 0.061 0.000 0.686 209 G HA3 -0.182 3.815 3.960 0.061 0.000 0.686 209 G C -0.471 174.653 174.900 0.374 0.000 1.452 209 G CA 0.147 45.379 45.100 0.221 0.000 0.922 209 G HN 0.272 nan 8.290 nan 0.000 0.588 210 F N 0.522 120.545 119.950 0.122 0.000 1.721 210 F HA 0.323 4.887 4.527 0.062 0.000 0.252 210 F C 2.292 178.168 175.800 0.125 0.000 1.228 210 F CA 1.677 59.767 58.000 0.150 0.000 1.311 210 F CB -0.513 38.634 39.000 0.245 0.000 1.923 210 F HN 1.026 nan 8.300 nan 0.000 0.231 211 G N 0.216 109.090 108.800 0.124 0.000 2.448 211 G HA2 -0.182 3.815 3.960 0.061 0.000 0.219 211 G HA3 -0.182 3.815 3.960 0.061 0.000 0.219 211 G C 1.374 176.263 174.900 -0.018 0.000 1.127 211 G CA 1.804 46.897 45.100 -0.011 0.000 0.766 211 G HN 0.511 nan 8.290 nan 0.000 0.552 212 T N -0.873 113.702 114.554 0.034 0.000 2.946 212 T HA -0.074 4.312 4.350 0.061 0.000 0.271 212 T C 1.222 175.930 174.700 0.013 0.000 1.104 212 T CA 1.114 63.234 62.100 0.034 0.000 1.114 212 T CB -0.279 68.626 68.868 0.061 0.000 0.867 212 T HN 0.281 nan 8.240 nan 0.000 0.513 213 E N 1.677 121.870 120.200 -0.013 0.000 1.975 213 E HA -0.214 4.173 4.350 0.061 0.000 0.192 213 E C 0.077 176.685 176.600 0.013 0.000 1.338 213 E CA 0.747 57.141 56.400 -0.010 0.000 0.680 213 E CB -1.859 27.826 29.700 -0.025 0.000 1.049 213 E HN 0.910 nan 8.360 nan 0.000 0.315 214 N N -1.103 117.613 118.700 0.027 0.000 2.651 214 N HA 0.430 5.207 4.740 0.061 0.000 0.277 214 N C -1.381 174.161 175.510 0.053 0.000 1.787 214 N CA 0.290 53.361 53.050 0.034 0.000 0.818 214 N CB 0.473 38.979 38.487 0.032 0.000 1.316 214 N HN 0.169 nan 8.380 nan 0.000 0.503 215 A N 0.727 123.581 122.820 0.057 0.000 2.498 215 A HA 0.518 4.875 4.320 0.061 0.000 0.298 215 A C 0.161 177.791 177.584 0.077 0.000 1.075 215 A CA -0.684 51.408 52.037 0.093 0.000 0.714 215 A CB 1.485 20.541 19.000 0.094 0.000 1.299 215 A HN 0.482 nan 8.150 nan 0.000 0.407 216 M N 1.150 120.809 119.600 0.097 0.000 2.428 216 M HA 0.458 4.975 4.480 0.061 0.000 0.239 216 M C -0.954 175.321 176.300 -0.041 0.000 1.121 216 M CA 0.853 56.172 55.300 0.030 0.000 1.019 216 M CB -0.092 32.536 32.600 0.047 0.000 1.485 216 M HN 0.587 nan 8.290 nan 0.000 0.484 217 I N 0.612 121.176 120.570 -0.011 0.000 2.647 217 I HA 0.387 4.593 4.170 0.061 0.000 0.295 217 I C -0.927 175.228 176.117 0.063 0.000 1.078 217 I CA -0.711 60.510 61.300 -0.132 0.000 1.048 217 I CB 2.364 40.030 38.000 -0.558 0.000 1.239 217 I HN 0.054 nan 8.210 nan 0.000 0.421 218 E N 4.121 124.314 120.200 -0.013 0.000 2.272 218 E HA 0.267 4.654 4.350 0.061 0.000 0.269 218 E C -1.953 174.600 176.600 -0.079 0.000 0.877 218 E CA -0.699 55.675 56.400 -0.042 0.000 0.755 218 E CB 2.951 32.555 29.700 -0.160 0.000 1.192 218 E HN 0.402 nan 8.360 nan 0.000 0.422 219 W N 4.087 125.289 121.300 -0.162 0.000 2.532 219 W HA 0.322 5.018 4.660 0.061 0.000 0.321 219 W C -1.160 175.189 176.519 -0.283 0.000 1.037 219 W CA -0.408 56.892 57.345 -0.075 0.000 1.220 219 W CB 0.878 30.566 29.460 0.380 0.000 1.361 219 W HN 0.479 nan 8.180 nan 0.000 0.468 220 H N 6.799 125.450 119.070 -0.699 0.000 2.708 220 H HA 0.332 4.925 4.556 0.061 0.000 0.320 220 H C -1.964 172.770 175.328 -0.990 0.000 0.991 220 H CA -2.083 53.567 56.048 -0.663 0.000 1.243 220 H CB 1.366 30.887 29.762 -0.401 0.000 1.446 220 H HN 0.098 nan 8.280 nan 0.000 0.502 221 P HA -0.010 nan 4.420 nan 0.000 0.279 221 P C 0.461 177.570 177.300 -0.318 0.000 1.452 221 P CA 0.474 63.112 63.100 -0.771 0.000 1.090 221 P CB 0.621 32.067 31.700 -0.423 0.000 1.134 222 G N -3.160 105.567 108.800 -0.121 0.000 2.608 222 G HA2 0.402 4.399 3.960 0.061 0.000 0.291 222 G HA3 0.402 4.399 3.960 0.061 0.000 0.291 222 G C -2.579 172.322 174.900 0.000 0.000 1.425 222 G CA -0.714 44.359 45.100 -0.046 0.000 0.787 222 G HN 0.096 nan 8.290 nan 0.000 0.484 223 P HA 0.012 nan 4.420 nan 0.000 0.219 223 P C 0.969 178.273 177.300 0.005 0.000 1.146 223 P CA 1.136 64.245 63.100 0.015 0.000 0.808 223 P CB 0.253 31.972 31.700 0.032 0.000 0.779 224 D N -0.950 119.445 120.400 -0.009 0.000 2.204 224 D HA -0.194 4.483 4.640 0.061 0.000 0.189 224 D C 1.845 178.155 176.300 0.017 0.000 1.006 224 D CA 1.743 55.743 54.000 0.001 0.000 0.855 224 D CB -0.899 39.806 40.800 -0.158 0.000 0.946 224 D HN 0.064 nan 8.370 nan 0.000 0.448 225 S N -0.828 114.840 115.700 -0.054 0.000 2.603 225 S HA 0.225 4.731 4.470 0.061 0.000 0.220 225 S C 0.451 175.013 174.600 -0.063 0.000 0.967 225 S CA 0.127 58.291 58.200 -0.059 0.000 0.920 225 S CB -0.387 62.733 63.200 -0.133 0.000 0.773 225 S HN 0.315 nan 8.310 nan 0.000 0.529 226 A N 1.611 124.406 122.820 -0.042 0.000 2.526 226 A HA 0.280 4.637 4.320 0.061 0.000 0.267 226 A C 0.346 177.901 177.584 -0.048 0.000 1.095 226 A CA -0.056 51.948 52.037 -0.055 0.000 0.775 226 A CB -0.177 18.803 19.000 -0.034 0.000 1.036 226 A HN 0.288 nan 8.150 nan 0.000 0.510 227 V N 5.622 125.487 119.914 -0.082 0.000 2.416 227 V HA 0.116 4.273 4.120 0.061 0.000 0.260 227 V C 0.705 176.757 176.094 -0.070 0.000 1.018 227 V CA 0.663 62.922 62.300 -0.070 0.000 1.120 227 V CB -0.795 30.958 31.823 -0.116 0.000 1.081 227 V HN 0.758 nan 8.190 nan 0.000 0.474 228 V N 2.720 122.616 119.914 -0.031 0.000 2.975 228 V HA 0.580 4.737 4.120 0.061 0.000 0.318 228 V C 0.666 176.751 176.094 -0.016 0.000 1.077 228 V CA -1.685 60.598 62.300 -0.029 0.000 1.000 228 V CB 1.265 33.082 31.823 -0.009 0.000 1.066 228 V HN 0.716 nan 8.190 nan 0.000 0.452 229 K N 0.512 120.903 120.400 -0.015 0.000 3.976 229 K HA -0.063 4.294 4.320 0.061 0.000 0.271 229 K C -0.588 176.017 176.600 0.009 0.000 0.761 229 K CA 1.059 57.347 56.287 0.001 0.000 0.565 229 K CB -1.181 31.321 32.500 0.003 0.000 1.890 229 K HN 0.751 nan 8.250 nan 0.000 0.427 230 V N 0.533 120.451 119.914 0.008 0.000 2.715 230 V HA 0.048 4.204 4.120 0.061 0.000 0.243 230 V C -1.576 174.526 176.094 0.014 0.000 1.832 230 V CA -0.728 61.582 62.300 0.017 0.000 0.819 230 V CB 1.671 33.502 31.823 0.014 0.000 1.319 230 V HN 0.588 nan 8.190 nan 0.000 0.495 231 D N 3.163 123.579 120.400 0.027 0.000 2.609 231 D HA 0.780 5.457 4.640 0.061 0.000 0.239 231 D C -0.408 175.922 176.300 0.050 0.000 1.229 231 D CA 0.013 54.034 54.000 0.035 0.000 0.808 231 D CB 2.650 43.464 40.800 0.024 0.000 1.448 231 D HN 1.027 nan 8.370 nan 0.000 0.433 232 G N -1.582 107.246 108.800 0.046 0.000 2.718 232 G HA2 0.505 4.501 3.960 0.061 0.000 0.295 232 G HA3 0.505 4.501 3.960 0.061 0.000 0.295 232 G C 0.429 175.353 174.900 0.040 0.000 1.421 232 G CA -0.511 44.616 45.100 0.044 0.000 0.902 232 G HN 0.572 nan 8.290 nan 0.000 0.501 233 G N -0.628 108.194 108.800 0.037 0.000 3.024 233 G HA2 0.069 4.066 3.960 0.061 0.000 0.202 233 G HA3 0.069 4.066 3.960 0.061 0.000 0.202 233 G C 0.890 175.800 174.900 0.018 0.000 1.195 233 G CA 0.886 46.002 45.100 0.027 0.000 0.924 233 G HN 0.589 nan 8.290 nan 0.000 0.500 234 E N -0.161 120.050 120.200 0.017 0.000 2.478 234 E HA 0.049 4.435 4.350 0.061 0.000 0.194 234 E C 1.514 178.124 176.600 0.016 0.000 1.045 234 E CA -0.163 56.244 56.400 0.012 0.000 0.868 234 E CB -0.096 29.609 29.700 0.008 0.000 0.885 234 E HN 0.137 nan 8.360 nan 0.000 0.505 235 M N -0.045 119.570 119.600 0.025 0.000 2.503 235 M HA -0.195 4.322 4.480 0.061 0.000 0.208 235 M C -1.181 175.140 176.300 0.036 0.000 0.434 235 M CA 0.960 56.279 55.300 0.031 0.000 0.551 235 M CB -2.305 30.310 32.600 0.025 0.000 2.025 235 M HN 0.106 nan 8.290 nan 0.000 0.827 236 M N -0.333 119.290 119.600 0.037 0.000 2.518 236 M HA 0.878 5.395 4.480 0.061 0.000 0.300 236 M C 0.209 176.541 176.300 0.053 0.000 1.175 236 M CA -0.819 54.508 55.300 0.046 0.000 0.890 236 M CB 2.353 34.968 32.600 0.025 0.000 1.710 236 M HN 0.047 nan 8.290 nan 0.000 0.453 237 V N -0.721 119.243 119.914 0.083 0.000 2.960 237 V HA 0.744 4.901 4.120 0.061 0.000 0.315 237 V C -0.607 175.558 176.094 0.118 0.000 1.087 237 V CA -0.755 61.591 62.300 0.077 0.000 0.982 237 V CB 2.493 34.353 31.823 0.061 0.000 1.039 237 V HN 0.928 nan 8.190 nan 0.000 0.437 238 E N 1.631 121.885 120.200 0.090 0.000 2.260 238 E HA 0.422 4.808 4.350 0.061 0.000 0.266 238 E C -0.353 176.307 176.600 0.099 0.000 0.887 238 E CA -0.318 56.141 56.400 0.098 0.000 0.777 238 E CB 2.351 32.075 29.700 0.039 0.000 1.205 238 E HN 1.045 nan 8.360 nan 0.000 0.414 239 T N 0.724 115.375 114.554 0.161 0.000 2.689 239 T HA 0.334 4.721 4.350 0.061 0.000 0.308 239 T C 1.186 175.946 174.700 0.100 0.000 1.021 239 T CA 0.311 62.484 62.100 0.121 0.000 0.973 239 T CB 1.108 70.080 68.868 0.174 0.000 1.113 239 T HN 0.429 nan 8.240 nan 0.000 0.522 240 A N -0.406 122.469 122.820 0.092 0.000 2.235 240 A HA 0.236 4.593 4.320 0.061 0.000 0.208 240 A C 1.382 179.052 177.584 0.143 0.000 1.172 240 A CA 0.227 52.316 52.037 0.086 0.000 0.786 240 A CB -0.995 18.045 19.000 0.067 0.000 0.804 240 A HN 0.816 nan 8.150 nan 0.000 0.479 241 F N -0.187 119.766 119.950 0.006 0.000 2.647 241 F HA 0.407 4.971 4.527 0.061 0.000 0.300 241 F C 1.388 177.184 175.800 -0.006 0.000 1.106 241 F CA 0.409 58.409 58.000 -0.001 0.000 1.313 241 F CB 0.130 39.130 39.000 0.001 0.000 1.007 241 F HN 0.295 nan 8.300 nan 0.000 0.536 242 G N 1.785 110.619 108.800 0.057 0.000 2.198 242 G HA2 -0.325 3.672 3.960 0.061 0.000 0.260 242 G HA3 -0.325 3.672 3.960 0.061 0.000 0.260 242 G C -0.315 174.581 174.900 -0.006 0.000 1.025 242 G CA 0.462 45.551 45.100 -0.018 0.000 0.769 242 G HN 0.470 nan 8.290 nan 0.000 0.507 243 D N 0.047 120.490 120.400 0.072 0.000 2.312 243 D HA 0.550 5.227 4.640 0.061 0.000 0.248 243 D C 0.437 176.613 176.300 -0.207 0.000 1.086 243 D CA -0.005 53.934 54.000 -0.102 0.000 0.948 243 D CB 0.903 41.612 40.800 -0.152 0.000 1.162 243 D HN 0.319 nan 8.370 nan 0.000 0.446 244 E N 0.677 120.636 120.200 -0.401 0.000 2.176 244 E HA 0.352 4.739 4.350 0.061 0.000 0.267 244 E C -1.062 175.233 176.600 -0.509 0.000 0.893 244 E CA -0.658 55.578 56.400 -0.273 0.000 0.761 244 E CB 1.223 30.829 29.700 -0.157 0.000 1.133 244 E HN 0.270 nan 8.360 nan 0.000 0.409 245 F N 2.582 122.518 119.950 -0.023 0.000 2.449 245 F HA 0.300 4.864 4.527 0.062 0.000 0.342 245 F C 0.437 176.227 175.800 -0.016 0.000 1.127 245 F CA -0.865 57.123 58.000 -0.021 0.000 0.975 245 F CB 1.301 40.289 39.000 -0.020 0.000 1.146 245 F HN 0.025 nan 8.300 nan 0.000 0.444 246 K N 3.254 123.725 120.400 0.118 0.000 2.213 246 K HA 0.870 5.227 4.320 0.061 0.000 0.270 246 K C -1.309 175.342 176.600 0.086 0.000 1.002 246 K CA -0.210 56.118 56.287 0.069 0.000 0.868 246 K CB 1.465 33.978 32.500 0.021 0.000 1.093 246 K HN 0.806 nan 8.250 nan 0.000 0.454 247 A N 3.657 126.517 122.820 0.067 0.000 2.574 247 A HA 0.360 4.717 4.320 0.061 0.000 0.297 247 A C -0.376 177.230 177.584 0.036 0.000 1.062 247 A CA -0.650 51.419 52.037 0.054 0.000 0.686 247 A CB 1.063 20.094 19.000 0.052 0.000 1.285 247 A HN 0.687 nan 8.150 nan 0.000 0.403 248 D N -0.121 120.296 120.400 0.029 0.000 2.144 248 D HA 0.105 4.782 4.640 0.061 0.000 0.200 248 D C 0.410 176.726 176.300 0.027 0.000 0.978 248 D CA 1.764 55.778 54.000 0.023 0.000 0.833 248 D CB 0.035 40.846 40.800 0.018 0.000 0.961 248 D HN 0.265 nan 8.370 nan 0.000 0.470 249 V N 1.803 121.734 119.914 0.027 0.000 2.483 249 V HA 0.382 4.539 4.120 0.061 0.000 0.297 249 V C -0.160 175.943 176.094 0.015 0.000 1.027 249 V CA -1.048 61.267 62.300 0.025 0.000 0.855 249 V CB 1.903 33.743 31.823 0.028 0.000 0.995 249 V HN 0.062 nan 8.190 nan 0.000 0.424 250 I N 1.677 122.256 120.570 0.015 0.000 2.530 250 I HA 0.667 4.874 4.170 0.061 0.000 0.297 250 I C -0.614 175.497 176.117 -0.009 0.000 1.011 250 I CA -0.448 60.849 61.300 -0.006 0.000 1.107 250 I CB 2.086 40.080 38.000 -0.009 0.000 1.285 250 I HN 0.708 nan 8.210 nan 0.000 0.436 251 N N 6.718 125.390 118.700 -0.047 0.000 2.491 251 N HA 0.307 5.084 4.740 0.061 0.000 0.274 251 N C -1.756 173.682 175.510 -0.119 0.000 1.023 251 N CA -0.678 52.346 53.050 -0.043 0.000 0.902 251 N CB 1.569 40.033 38.487 -0.038 0.000 1.267 251 N HN 0.609 nan 8.380 nan 0.000 0.503 252 L N 5.121 126.261 121.223 -0.139 0.000 2.276 252 L HA 0.492 4.868 4.340 0.061 0.000 0.286 252 L C -0.440 176.268 176.870 -0.271 0.000 1.061 252 L CA -0.495 54.158 54.840 -0.313 0.000 0.807 252 L CB 1.117 42.799 42.059 -0.628 0.000 1.177 252 L HN 0.640 nan 8.230 nan 0.000 0.429 253 I N 7.450 127.803 120.570 -0.361 0.000 2.371 253 I HA 0.271 4.478 4.170 0.061 0.000 0.282 253 I C -2.005 173.865 176.117 -0.412 0.000 1.031 253 I CA -1.709 59.341 61.300 -0.417 0.000 1.180 253 I CB 1.714 39.249 38.000 -0.775 0.000 1.336 253 I HN 0.386 nan 8.210 nan 0.000 0.467 254 P HA 0.248 nan 4.420 nan 0.000 0.272 254 P C -2.594 174.549 177.300 -0.260 0.000 1.230 254 P CA -1.592 61.338 63.100 -0.284 0.000 0.788 254 P CB -0.179 31.369 31.700 -0.254 0.000 0.949 255 P HA 0.106 nan 4.420 nan 0.000 0.268 255 P C -0.358 176.873 177.300 -0.115 0.000 1.208 255 P CA 0.547 63.570 63.100 -0.129 0.000 0.777 255 P CB 0.310 31.951 31.700 -0.098 0.000 0.875 256 Q N 1.010 120.791 119.800 -0.032 0.000 2.496 256 Q HA 0.689 5.066 4.340 0.061 0.000 0.286 256 Q C -0.083 175.760 176.000 -0.262 0.000 1.103 256 Q CA -0.874 54.902 55.803 -0.045 0.000 0.813 256 Q CB 2.628 31.482 28.738 0.192 0.000 1.444 256 Q HN 0.415 nan 8.270 nan 0.000 0.443 257 R N -0.853 119.355 120.500 -0.487 0.000 2.902 257 R HA 0.808 5.184 4.340 0.061 0.000 0.264 257 R C -1.201 174.632 176.300 -0.778 0.000 1.059 257 R CA -0.920 54.501 56.100 -1.131 0.000 0.935 257 R CB 0.331 30.196 30.300 -0.724 0.000 1.325 257 R HN 0.588 nan 8.270 nan 0.000 0.438 258 A N 0.609 123.094 122.820 -0.559 0.000 2.520 258 A HA 0.405 4.762 4.320 0.061 0.000 0.235 258 A C 0.751 178.322 177.584 -0.022 0.000 1.065 258 A CA 0.581 52.612 52.037 -0.011 0.000 0.764 258 A CB -0.431 18.628 19.000 0.098 0.000 1.002 258 A HN 0.783 nan 8.150 nan 0.000 0.502 259 G N 0.769 109.605 108.800 0.060 0.000 2.559 259 G HA2 0.293 4.289 3.960 0.061 0.000 0.235 259 G HA3 0.293 4.289 3.960 0.061 0.000 0.235 259 G C 0.644 175.562 174.900 0.029 0.000 1.266 259 G CA -0.046 45.082 45.100 0.048 0.000 0.847 259 G HN 0.791 nan 8.290 nan 0.000 0.583 260 K N 1.150 121.564 120.400 0.022 0.000 2.127 260 K HA -0.212 4.145 4.320 0.061 0.000 0.212 260 K C 2.157 178.775 176.600 0.029 0.000 1.050 260 K CA 1.119 57.418 56.287 0.020 0.000 0.929 260 K CB -0.371 32.145 32.500 0.028 0.000 0.715 260 K HN 0.398 nan 8.250 nan 0.000 0.457 261 I N 0.439 121.032 120.570 0.039 0.000 2.493 261 I HA -0.079 4.128 4.170 0.061 0.000 0.254 261 I C 1.790 177.934 176.117 0.045 0.000 1.160 261 I CA 1.158 62.483 61.300 0.041 0.000 1.445 261 I CB -0.990 37.037 38.000 0.044 0.000 1.086 261 I HN 0.166 nan 8.210 nan 0.000 0.433 262 A N -0.195 122.655 122.820 0.050 0.000 2.015 262 A HA -0.199 4.157 4.320 0.061 0.000 0.219 262 A C 2.143 179.761 177.584 0.056 0.000 1.163 262 A CA 1.182 53.256 52.037 0.061 0.000 0.646 262 A CB -0.328 18.717 19.000 0.076 0.000 0.806 262 A HN 0.553 nan 8.150 nan 0.000 0.448 263 Q N -0.435 119.388 119.800 0.038 0.000 2.123 263 Q HA 0.059 4.436 4.340 0.061 0.000 0.196 263 Q C 1.942 177.966 176.000 0.039 0.000 0.958 263 Q CA 1.239 57.059 55.803 0.030 0.000 0.841 263 Q CB -0.247 28.495 28.738 0.007 0.000 0.915 263 Q HN 0.726 nan 8.270 nan 0.000 0.455 264 I N 0.815 121.407 120.570 0.036 0.000 2.208 264 I HA -0.272 3.935 4.170 0.061 0.000 0.245 264 I C 2.319 178.462 176.117 0.044 0.000 1.097 264 I CA 1.102 62.424 61.300 0.037 0.000 1.363 264 I CB -0.462 37.558 38.000 0.033 0.000 1.051 264 I HN 0.147 nan 8.210 nan 0.000 0.413 265 A N 0.356 123.206 122.820 0.051 0.000 2.014 265 A HA 0.167 4.524 4.320 0.061 0.000 0.218 265 A C 1.952 179.595 177.584 0.098 0.000 1.163 265 A CA 1.294 53.363 52.037 0.053 0.000 0.652 265 A CB -0.581 18.450 19.000 0.051 0.000 0.808 265 A HN 0.634 nan 8.150 nan 0.000 0.449 266 G N -2.203 106.671 108.800 0.124 0.000 2.138 266 G HA2 -0.136 3.861 3.960 0.061 0.000 0.193 266 G HA3 -0.136 3.861 3.960 0.061 0.000 0.193 266 G C 0.356 175.354 174.900 0.164 0.000 0.998 266 G CA 0.236 45.439 45.100 0.172 0.000 0.668 266 G HN 0.263 nan 8.290 nan 0.000 0.516 267 L N 1.735 123.037 121.223 0.133 0.000 2.446 267 L HA 0.241 4.617 4.340 0.061 0.000 0.219 267 L C 2.096 179.019 176.870 0.089 0.000 1.116 267 L CA 1.768 56.676 54.840 0.115 0.000 0.844 267 L CB -1.197 40.928 42.059 0.110 0.000 0.970 267 L HN 0.588 nan 8.230 nan 0.000 0.457 268 T N -0.543 114.059 114.554 0.079 0.000 2.849 268 T HA 0.419 4.806 4.350 0.061 0.000 0.284 268 T C 0.363 175.100 174.700 0.062 0.000 1.004 268 T CA -0.768 61.379 62.100 0.078 0.000 1.021 268 T CB 1.546 70.440 68.868 0.043 0.000 1.013 268 T HN 0.252 nan 8.240 nan 0.000 0.527 269 N N -0.090 118.655 118.700 0.075 0.000 2.989 269 N HA 0.256 5.033 4.740 0.061 0.000 0.338 269 N C 0.183 175.724 175.510 0.051 0.000 1.369 269 N CA -0.676 52.408 53.050 0.056 0.000 0.794 269 N CB -0.106 38.419 38.487 0.064 0.000 1.359 269 N HN 0.511 nan 8.380 nan 0.000 0.609 270 D N 0.037 120.464 120.400 0.045 0.000 2.248 270 D HA -0.223 4.454 4.640 0.061 0.000 0.191 270 D C 1.405 177.733 176.300 0.047 0.000 1.013 270 D CA 3.151 57.176 54.000 0.041 0.000 0.883 270 D CB -0.418 40.408 40.800 0.044 0.000 0.915 270 D HN 0.695 nan 8.370 nan 0.000 0.448 271 A N -0.851 122.021 122.820 0.087 0.000 2.123 271 A HA 0.444 4.800 4.320 0.061 0.000 0.214 271 A C 1.807 179.390 177.584 -0.002 0.000 1.152 271 A CA 1.007 53.111 52.037 0.112 0.000 0.728 271 A CB -0.175 18.987 19.000 0.269 0.000 0.814 271 A HN 0.388 nan 8.150 nan 0.000 0.464 272 G N -2.647 106.142 108.800 -0.019 0.000 2.165 272 G HA2 -0.234 3.763 3.960 0.061 0.000 0.226 272 G HA3 -0.234 3.763 3.960 0.061 0.000 0.226 272 G C -0.341 174.398 174.900 -0.269 0.000 1.035 272 G CA 0.097 45.099 45.100 -0.163 0.000 0.744 272 G HN 0.484 nan 8.290 nan 0.000 0.501 273 W N -1.402 119.920 121.300 0.037 0.000 3.031 273 W HA 0.577 5.273 4.660 0.059 0.000 0.337 273 W C 0.337 176.878 176.519 0.037 0.000 1.187 273 W CA -1.335 56.034 57.345 0.040 0.000 1.166 273 W CB 1.398 30.882 29.460 0.040 0.000 1.437 273 W HN 0.321 nan 8.180 nan 0.000 0.551 274 C N 3.804 123.291 119.300 0.312 0.000 2.285 274 C HA 0.314 4.811 4.460 0.061 0.000 0.335 274 C C -1.839 173.236 174.990 0.142 0.000 1.267 274 C CA -1.728 57.399 59.018 0.182 0.000 1.762 274 C CB -0.315 27.518 27.740 0.155 0.000 2.365 274 C HN 0.111 nan 8.230 nan 0.000 0.527 275 P HA 0.153 nan 4.420 nan 0.000 0.265 275 P C -0.210 177.127 177.300 0.061 0.000 1.222 275 P CA 0.742 63.882 63.100 0.066 0.000 0.767 275 P CB 0.410 32.136 31.700 0.043 0.000 0.801 276 V N 0.726 120.682 119.914 0.069 0.000 2.919 276 V HA 0.529 4.686 4.120 0.061 0.000 0.316 276 V C -0.109 175.974 176.094 -0.020 0.000 1.077 276 V CA -1.329 61.016 62.300 0.075 0.000 0.977 276 V CB 1.792 33.758 31.823 0.239 0.000 1.039 276 V HN 0.337 nan 8.190 nan 0.000 0.441 277 D N 1.043 121.410 120.400 -0.056 0.000 2.264 277 D HA 0.316 4.992 4.640 0.061 0.000 0.250 277 D C 0.878 176.997 176.300 -0.302 0.000 1.113 277 D CA -0.517 53.414 54.000 -0.115 0.000 0.871 277 D CB 1.133 41.897 40.800 -0.061 0.000 1.167 277 D HN 0.410 nan 8.370 nan 0.000 0.447 278 I N 3.319 123.715 120.570 -0.291 0.000 2.546 278 I HA -0.135 4.071 4.170 0.061 0.000 0.255 278 I C 1.794 177.694 176.117 -0.361 0.000 1.163 278 I CA 1.144 62.186 61.300 -0.431 0.000 1.457 278 I CB -0.671 37.200 38.000 -0.215 0.000 1.092 278 I HN 0.560 nan 8.210 nan 0.000 0.434 279 K N -0.081 120.207 120.400 -0.186 0.000 2.005 279 K HA -0.051 4.305 4.320 0.061 0.000 0.214 279 K C 1.086 177.620 176.600 -0.110 0.000 1.030 279 K CA 0.843 57.079 56.287 -0.085 0.000 0.955 279 K CB -0.648 31.831 32.500 -0.036 0.000 0.767 279 K HN 0.157 nan 8.250 nan 0.000 0.446 280 T N 0.211 114.739 114.554 -0.043 0.000 2.869 280 T HA 0.144 4.531 4.350 0.061 0.000 0.295 280 T C -0.044 174.697 174.700 0.068 0.000 0.987 280 T CA -0.476 61.666 62.100 0.069 0.000 1.109 280 T CB 0.109 69.081 68.868 0.173 0.000 0.932 280 T HN 0.085 nan 8.240 nan 0.000 0.518 281 F N 3.183 123.273 119.950 0.233 0.000 2.818 281 F HA 0.230 4.795 4.527 0.064 0.000 0.303 281 F C 1.406 177.373 175.800 0.279 0.000 1.250 281 F CA -0.133 57.999 58.000 0.220 0.000 1.409 281 F CB -0.309 38.782 39.000 0.152 0.000 1.183 281 F HN 0.622 nan 8.300 nan 0.000 0.534 282 E N 0.182 120.543 120.200 0.269 0.000 2.383 282 E HA 0.052 4.439 4.350 0.061 0.000 0.264 282 E C 0.122 176.690 176.600 -0.052 0.000 1.050 282 E CA -0.267 56.022 56.400 -0.186 0.000 0.896 282 E CB 0.894 30.487 29.700 -0.179 0.000 0.982 282 E HN 0.094 nan 8.360 nan 0.000 0.424 283 S N 1.582 117.238 115.700 -0.074 0.000 2.531 283 S HA 0.024 4.531 4.470 0.061 0.000 0.279 283 S C 0.796 175.387 174.600 -0.016 0.000 1.305 283 S CA -0.349 57.849 58.200 -0.005 0.000 1.058 283 S CB 0.682 63.894 63.200 0.020 0.000 0.899 283 S HN 0.529 nan 8.310 nan 0.000 0.493 284 S N 4.836 120.531 115.700 -0.009 0.000 2.515 284 S HA 0.030 4.536 4.470 0.061 0.000 0.231 284 S C 1.393 175.963 174.600 -0.050 0.000 0.987 284 S CA 0.455 58.641 58.200 -0.022 0.000 0.936 284 S CB -0.245 62.946 63.200 -0.014 0.000 0.766 284 S HN 0.708 nan 8.310 nan 0.000 0.528 285 I N 0.060 120.586 120.570 -0.073 0.000 2.731 285 I HA 0.075 4.281 4.170 0.061 0.000 0.235 285 I C 0.501 176.462 176.117 -0.260 0.000 1.064 285 I CA 0.469 61.653 61.300 -0.195 0.000 1.439 285 I CB -0.064 37.819 38.000 -0.195 0.000 1.255 285 I HN 0.241 nan 8.210 nan 0.000 0.446 286 H N 2.688 121.765 119.070 0.012 0.000 2.476 286 H HA 0.367 4.960 4.556 0.061 0.000 0.328 286 H C -0.616 174.712 175.328 0.000 0.000 1.073 286 H CA -0.464 55.594 56.048 0.017 0.000 1.229 286 H CB 1.021 30.801 29.762 0.031 0.000 1.432 286 H HN 0.112 nan 8.280 nan 0.000 0.477 287 K N 0.571 121.057 120.400 0.144 0.000 2.202 287 K HA 0.282 4.638 4.320 0.061 0.000 0.264 287 K C 0.956 177.608 176.600 0.086 0.000 1.010 287 K CA 0.406 56.733 56.287 0.068 0.000 0.940 287 K CB 0.888 33.427 32.500 0.065 0.000 0.983 287 K HN 0.926 nan 8.250 nan 0.000 0.475 288 G N 1.221 110.036 108.800 0.025 0.000 2.213 288 G HA2 -0.231 3.766 3.960 0.061 0.000 0.236 288 G HA3 -0.231 3.766 3.960 0.061 0.000 0.236 288 G C -0.138 174.744 174.900 -0.029 0.000 0.991 288 G CA -0.281 44.880 45.100 0.102 0.000 0.629 288 G HN 0.428 nan 8.290 nan 0.000 0.517 289 I N 0.746 121.233 120.570 -0.138 0.000 2.493 289 I HA 0.643 4.850 4.170 0.061 0.000 0.298 289 I C -0.110 175.824 176.117 -0.305 0.000 0.998 289 I CA -1.131 60.064 61.300 -0.174 0.000 1.137 289 I CB 1.870 39.818 38.000 -0.087 0.000 1.310 289 I HN 0.146 nan 8.210 nan 0.000 0.445 290 H N 3.830 122.913 119.070 0.021 0.000 2.589 290 H HA 0.675 5.268 4.556 0.061 0.000 0.335 290 H C -1.068 174.294 175.328 0.056 0.000 1.019 290 H CA -0.623 55.470 56.048 0.075 0.000 1.213 290 H CB 1.618 31.427 29.762 0.078 0.000 1.472 290 H HN 0.247 nan 8.280 nan 0.000 0.508 291 V N 5.485 125.504 119.914 0.174 0.000 2.459 291 V HA 0.410 4.567 4.120 0.061 0.000 0.295 291 V C -0.037 176.089 176.094 0.053 0.000 1.029 291 V CA -0.699 61.665 62.300 0.105 0.000 0.874 291 V CB 1.151 33.037 31.823 0.105 0.000 0.985 291 V HN 0.586 nan 8.190 nan 0.000 0.438 292 I N 1.428 121.973 120.570 -0.041 0.000 2.646 292 I HA 0.687 4.893 4.170 0.061 0.000 0.299 292 I C 1.092 177.126 176.117 -0.139 0.000 1.036 292 I CA -1.045 60.128 61.300 -0.212 0.000 1.074 292 I CB 1.532 39.365 38.000 -0.278 0.000 1.258 292 I HN 0.721 nan 8.210 nan 0.000 0.430 293 G N 2.872 111.531 108.800 -0.236 0.000 2.629 293 G HA2 -0.098 3.899 3.960 0.061 0.000 0.334 293 G HA3 -0.098 3.899 3.960 0.061 0.000 0.334 293 G C -0.079 174.785 174.900 -0.060 0.000 0.208 293 G CA 1.071 46.069 45.100 -0.169 0.000 1.166 293 G HN 0.985 nan 8.290 nan 0.000 0.475 294 D N -0.034 120.348 120.400 -0.031 0.000 1.298 294 D HA -0.102 4.575 4.640 0.061 0.000 0.778 294 D C 1.931 178.332 176.300 0.168 0.000 0.730 294 D CA 0.708 54.741 54.000 0.056 0.000 0.714 294 D CB -1.227 39.665 40.800 0.153 0.000 3.060 294 D HN 0.691 nan 8.370 nan 0.000 0.233 295 A N 0.522 123.483 122.820 0.234 0.000 2.235 295 A HA 0.410 4.767 4.320 0.061 0.000 0.208 295 A C 0.809 178.556 177.584 0.273 0.000 1.172 295 A CA 1.356 53.605 52.037 0.353 0.000 0.786 295 A CB -0.310 18.820 19.000 0.216 0.000 0.804 295 A HN 0.312 nan 8.150 nan 0.000 0.479 296 S N -0.944 114.818 115.700 0.104 0.000 2.566 296 S HA 0.707 5.214 4.470 0.061 0.000 0.298 296 S C -0.521 174.047 174.600 -0.053 0.000 1.083 296 S CA -0.749 57.495 58.200 0.072 0.000 0.978 296 S CB 1.146 64.398 63.200 0.086 0.000 1.073 296 S HN 0.180 nan 8.310 nan 0.000 0.491 297 I N 2.189 122.753 120.570 -0.010 0.000 2.269 297 I HA 0.455 4.661 4.170 0.061 0.000 0.293 297 I C 0.274 176.355 176.117 -0.060 0.000 1.106 297 I CA -0.278 60.968 61.300 -0.089 0.000 1.248 297 I CB 0.399 38.381 38.000 -0.030 0.000 1.444 297 I HN 0.801 nan 8.210 nan 0.000 0.497 298 A N 5.459 128.207 122.820 -0.119 0.000 2.293 298 A HA 0.477 4.833 4.320 0.061 0.000 0.312 298 A C 0.227 177.683 177.584 -0.213 0.000 1.309 298 A CA -0.723 51.235 52.037 -0.132 0.000 0.839 298 A CB 0.196 19.126 19.000 -0.116 0.000 1.155 298 A HN 0.800 nan 8.150 nan 0.000 0.501 299 N N 2.774 121.359 118.700 -0.191 0.000 2.228 299 N HA -0.114 4.663 4.740 0.061 0.000 0.207 299 N C -1.783 173.592 175.510 -0.224 0.000 1.359 299 N CA 0.172 53.122 53.050 -0.168 0.000 0.789 299 N CB -0.079 38.332 38.487 -0.126 0.000 0.907 299 N HN 0.422 nan 8.380 nan 0.000 0.386 300 P HA -0.092 nan 4.420 nan 0.000 0.261 300 P C -0.431 176.707 177.300 -0.269 0.000 1.288 300 P CA 0.964 63.981 63.100 -0.138 0.000 0.751 300 P CB -0.128 31.584 31.700 0.020 0.000 1.103 301 M N 1.659 120.970 119.600 -0.482 0.000 2.292 301 M HA 0.154 4.671 4.480 0.061 0.000 0.342 301 M C -1.936 174.208 176.300 -0.261 0.000 1.538 301 M CA -1.484 53.491 55.300 -0.541 0.000 1.163 301 M CB 0.152 32.398 32.600 -0.589 0.000 1.823 301 M HN -0.179 nan 8.290 nan 0.000 0.462 302 P HA 0.035 nan 4.420 nan 0.000 0.269 302 P C -0.934 176.299 177.300 -0.111 0.000 1.209 302 P CA 0.035 63.067 63.100 -0.114 0.000 0.776 302 P CB 0.353 32.014 31.700 -0.066 0.000 0.876 303 K N 1.700 122.029 120.400 -0.119 0.000 2.166 303 K HA 0.240 4.596 4.320 0.061 0.000 0.273 303 K C 0.367 176.963 176.600 -0.008 0.000 1.095 303 K CA 0.109 56.347 56.287 -0.082 0.000 0.985 303 K CB -0.371 32.075 32.500 -0.090 0.000 1.172 303 K HN 0.533 nan 8.250 nan 0.000 0.401 304 S N -0.397 115.312 115.700 0.016 0.000 2.697 304 S HA 0.456 4.963 4.470 0.061 0.000 0.289 304 S C 1.136 175.800 174.600 0.107 0.000 1.149 304 S CA -0.752 57.491 58.200 0.072 0.000 0.850 304 S CB 1.501 64.739 63.200 0.064 0.000 1.151 304 S HN 0.389 nan 8.310 nan 0.000 0.491 305 G N -0.003 108.883 108.800 0.143 0.000 2.421 305 G HA2 -0.135 3.862 3.960 0.061 0.000 0.216 305 G HA3 -0.135 3.862 3.960 0.061 0.000 0.216 305 G C 1.062 175.996 174.900 0.056 0.000 1.171 305 G CA 0.855 46.006 45.100 0.086 0.000 0.775 305 G HN 0.684 nan 8.290 nan 0.000 0.543 306 Y N 2.124 122.476 120.300 0.087 0.000 2.097 306 Y HA -0.173 4.415 4.550 0.063 0.000 0.282 306 Y C 3.286 179.210 175.900 0.040 0.000 1.152 306 Y CA 1.815 59.993 58.100 0.130 0.000 1.136 306 Y CB -0.354 38.209 38.460 0.172 0.000 0.975 306 Y HN 0.234 nan 8.280 nan 0.000 0.498 307 S N 0.033 115.892 115.700 0.265 0.000 2.383 307 S HA -0.281 4.226 4.470 0.061 0.000 0.229 307 S C 2.260 176.861 174.600 0.001 0.000 1.030 307 S CA 1.057 59.328 58.200 0.119 0.000 1.002 307 S CB -0.858 62.346 63.200 0.006 0.000 0.829 307 S HN 0.603 nan 8.310 nan 0.000 0.467 308 A N 2.651 125.456 122.820 -0.024 0.000 1.877 308 A HA -0.200 4.157 4.320 0.061 0.000 0.216 308 A C 2.058 179.547 177.584 -0.157 0.000 1.186 308 A CA 1.733 53.713 52.037 -0.096 0.000 0.620 308 A CB -0.899 18.079 19.000 -0.038 0.000 0.822 308 A HN 0.564 nan 8.150 nan 0.000 0.443 309 N N 0.035 118.634 118.700 -0.169 0.000 2.025 309 N HA -0.151 4.626 4.740 0.061 0.000 0.194 309 N C 1.956 177.331 175.510 -0.225 0.000 1.044 309 N CA 1.982 54.867 53.050 -0.275 0.000 0.851 309 N CB -0.271 37.982 38.487 -0.391 0.000 1.036 309 N HN 0.371 nan 8.380 nan 0.000 0.422 310 S N 1.156 116.806 115.700 -0.084 0.000 2.377 310 S HA -0.206 4.301 4.470 0.061 0.000 0.224 310 S C 1.977 176.592 174.600 0.025 0.000 1.042 310 S CA 1.535 59.757 58.200 0.038 0.000 1.086 310 S CB -0.511 62.831 63.200 0.237 0.000 0.995 310 S HN 0.473 nan 8.310 nan 0.000 0.428 311 Q N 0.193 119.988 119.800 -0.009 0.000 2.152 311 Q HA -0.133 4.244 4.340 0.061 0.000 0.206 311 Q C 2.447 178.305 176.000 -0.236 0.000 0.985 311 Q CA 1.347 57.035 55.803 -0.193 0.000 0.863 311 Q CB -0.669 27.647 28.738 -0.702 0.000 0.904 311 Q HN 0.662 nan 8.270 nan 0.000 0.422 312 G N 1.224 109.880 108.800 -0.239 0.000 2.469 312 G HA2 -0.305 3.692 3.960 0.061 0.000 0.219 312 G HA3 -0.305 3.692 3.960 0.061 0.000 0.219 312 G C 1.311 176.108 174.900 -0.171 0.000 1.150 312 G CA 1.123 46.087 45.100 -0.226 0.000 0.763 312 G HN 0.222 nan 8.290 nan 0.000 0.561 313 K N -0.366 119.929 120.400 -0.176 0.000 2.025 313 K HA 0.051 4.408 4.320 0.061 0.000 0.207 313 K C 2.608 179.218 176.600 0.016 0.000 1.049 313 K CA 0.909 57.124 56.287 -0.119 0.000 0.933 313 K CB -0.291 32.121 32.500 -0.146 0.000 0.714 313 K HN 0.170 nan 8.250 nan 0.000 0.438 314 V N 1.219 121.185 119.914 0.086 0.000 2.469 314 V HA -0.270 3.887 4.120 0.061 0.000 0.251 314 V C 2.152 178.362 176.094 0.193 0.000 1.064 314 V CA 1.988 64.397 62.300 0.182 0.000 1.066 314 V CB -0.681 31.386 31.823 0.406 0.000 0.667 314 V HN 0.375 nan 8.190 nan 0.000 0.461 315 A N 0.169 123.085 122.820 0.160 0.000 1.832 315 A HA -0.002 4.355 4.320 0.061 0.000 0.214 315 A C 2.500 180.042 177.584 -0.071 0.000 1.204 315 A CA 1.786 53.856 52.037 0.056 0.000 0.606 315 A CB -1.087 17.905 19.000 -0.013 0.000 0.849 315 A HN 0.534 nan 8.150 nan 0.000 0.445 316 A N -0.003 122.790 122.820 -0.044 0.000 1.896 316 A HA -0.059 4.298 4.320 0.061 0.000 0.220 316 A C 2.530 180.110 177.584 -0.007 0.000 1.206 316 A CA 3.041 55.065 52.037 -0.021 0.000 0.647 316 A CB -1.245 17.782 19.000 0.046 0.000 0.828 316 A HN 1.219 nan 8.150 nan 0.000 0.455 317 A N -0.645 122.188 122.820 0.021 0.000 1.873 317 A HA 0.205 4.561 4.320 0.061 0.000 0.215 317 A C 2.559 180.143 177.584 0.000 0.000 1.186 317 A CA 2.202 54.254 52.037 0.024 0.000 0.616 317 A CB -1.133 17.890 19.000 0.039 0.000 0.823 317 A HN 1.220 nan 8.150 nan 0.000 0.442 318 A N -0.123 122.691 122.820 -0.010 0.000 1.908 318 A HA -0.032 4.325 4.320 0.061 0.000 0.218 318 A C 2.423 179.973 177.584 -0.056 0.000 1.181 318 A CA 2.525 54.552 52.037 -0.017 0.000 0.627 318 A CB -1.259 17.741 19.000 -0.000 0.000 0.818 318 A HN 1.234 nan 8.150 nan 0.000 0.445 319 V N -2.335 117.482 119.914 -0.162 0.000 2.273 319 V HA -0.111 4.046 4.120 0.061 0.000 0.242 319 V C 2.112 178.196 176.094 -0.017 0.000 1.035 319 V CA 2.094 64.317 62.300 -0.128 0.000 1.013 319 V CB -1.062 30.624 31.823 -0.228 0.000 0.652 319 V HN 0.253 nan 8.190 nan 0.000 0.452 320 V N -0.270 119.633 119.914 -0.020 0.000 2.278 320 V HA -0.237 3.920 4.120 0.061 0.000 0.251 320 V C 2.651 178.754 176.094 0.016 0.000 1.062 320 V CA 2.883 65.187 62.300 0.006 0.000 1.038 320 V CB -0.139 31.687 31.823 0.005 0.000 0.646 320 V HN 0.498 nan 8.190 nan 0.000 0.447 321 V N -1.078 118.844 119.914 0.014 0.000 2.788 321 V HA -0.061 4.095 4.120 0.061 0.000 0.251 321 V C 2.128 178.238 176.094 0.028 0.000 1.068 321 V CA 1.867 64.178 62.300 0.019 0.000 1.090 321 V CB 0.434 32.266 31.823 0.016 0.000 0.710 321 V HN 0.585 nan 8.190 nan 0.000 0.467 322 L N -0.661 120.584 121.223 0.035 0.000 2.131 322 L HA 0.054 4.431 4.340 0.061 0.000 0.206 322 L C 2.063 178.970 176.870 0.062 0.000 1.087 322 L CA 1.665 56.537 54.840 0.054 0.000 0.767 322 L CB -0.695 41.410 42.059 0.076 0.000 0.917 322 L HN 0.291 nan 8.230 nan 0.000 0.441 323 L N 0.013 121.273 121.223 0.062 0.000 1.951 323 L HA -0.235 4.142 4.340 0.061 0.000 0.222 323 L C 1.935 178.837 176.870 0.054 0.000 1.078 323 L CA 2.056 56.937 54.840 0.068 0.000 0.778 323 L CB -0.655 41.439 42.059 0.058 0.000 0.893 323 L HN 0.190 nan 8.230 nan 0.000 0.436 324 K N -1.007 119.418 120.400 0.041 0.000 2.374 324 K HA 0.370 4.727 4.320 0.061 0.000 0.202 324 K C 0.737 177.353 176.600 0.027 0.000 1.040 324 K CA 0.642 56.949 56.287 0.033 0.000 1.085 324 K CB 0.600 33.117 32.500 0.029 0.000 0.873 324 K HN 0.500 nan 8.250 nan 0.000 0.539 325 G N 0.261 109.077 108.800 0.027 0.000 3.069 325 G HA2 0.174 4.171 3.960 0.061 0.000 0.205 325 G HA3 0.174 4.171 3.960 0.061 0.000 0.205 325 G C -0.156 174.758 174.900 0.023 0.000 1.771 325 G CA -0.075 45.039 45.100 0.022 0.000 0.739 325 G HN 0.140 nan 8.290 nan 0.000 0.784 326 E N 0.664 120.876 120.200 0.021 0.000 2.476 326 E HA 0.243 4.630 4.350 0.061 0.000 0.246 326 E C -0.797 175.817 176.600 0.022 0.000 0.872 326 E CA -0.571 55.841 56.400 0.020 0.000 0.867 326 E CB 0.217 29.926 29.700 0.015 0.000 1.533 326 E HN 0.523 nan 8.360 nan 0.000 0.399 327 E N 1.750 121.961 120.200 0.020 0.000 2.463 327 E HA 0.162 4.549 4.350 0.061 0.000 0.248 327 E C -1.780 174.830 176.600 0.017 0.000 1.106 327 E CA -1.211 55.201 56.400 0.019 0.000 0.946 327 E CB -0.645 29.064 29.700 0.015 0.000 0.971 327 E HN 0.157 nan 8.360 nan 0.000 0.478 328 P HA 0.085 nan 4.420 nan 0.000 0.272 328 P C 0.231 177.536 177.300 0.009 0.000 1.254 328 P CA -0.288 62.822 63.100 0.016 0.000 0.795 328 P CB 0.627 32.340 31.700 0.022 0.000 1.022 329 G N -0.966 107.835 108.800 0.003 0.000 2.828 329 G HA2 0.552 4.549 3.960 0.061 0.000 0.244 329 G HA3 0.552 4.549 3.960 0.061 0.000 0.244 329 G C -0.666 174.226 174.900 -0.013 0.000 1.365 329 G CA -0.309 44.788 45.100 -0.004 0.000 1.041 329 G HN 0.674 nan 8.290 nan 0.000 0.560 330 T N 0.008 114.549 114.554 -0.022 0.000 2.909 330 T HA 0.702 5.088 4.350 0.061 0.000 0.289 330 T C -2.162 172.493 174.700 -0.076 0.000 1.005 330 T CA -0.883 61.195 62.100 -0.037 0.000 1.084 330 T CB 1.619 70.471 68.868 -0.027 0.000 0.975 330 T HN 0.466 nan 8.240 nan 0.000 0.509 331 P HA 0.689 nan 4.420 nan 0.000 0.293 331 P C -1.428 175.624 177.300 -0.414 0.000 1.303 331 P CA -0.902 62.024 63.100 -0.291 0.000 0.972 331 P CB 2.142 33.618 31.700 -0.374 0.000 1.377 332 S N -0.588 114.829 115.700 -0.471 0.000 2.536 332 S HA 0.717 5.224 4.470 0.061 0.000 0.287 332 S C -1.367 172.987 174.600 -0.410 0.000 1.101 332 S CA -0.276 57.718 58.200 -0.344 0.000 0.950 332 S CB 0.512 63.648 63.200 -0.106 0.000 1.056 332 S HN 0.346 nan 8.310 nan 0.000 0.481 333 Y N 1.164 121.573 120.300 0.181 0.000 2.602 333 Y HA 0.832 5.419 4.550 0.061 0.000 0.342 333 Y C -0.417 175.665 175.900 0.303 0.000 1.029 333 Y CA -1.191 57.043 58.100 0.223 0.000 1.080 333 Y CB 1.122 39.709 38.460 0.212 0.000 1.284 333 Y HN 0.578 nan 8.280 nan 0.000 0.485 334 L N 1.714 123.210 121.223 0.455 0.000 2.465 334 L HA 0.670 5.047 4.340 0.061 0.000 0.257 334 L C -1.779 175.219 176.870 0.214 0.000 0.988 334 L CA -0.506 54.501 54.840 0.279 0.000 0.827 334 L CB 2.544 44.679 42.059 0.126 0.000 1.397 334 L HN 0.877 nan 8.230 nan 0.000 0.410 335 N N 0.540 119.244 118.700 0.006 0.000 2.264 335 N HA 0.752 5.529 4.740 0.061 0.000 0.288 335 N C -1.776 173.450 175.510 -0.474 0.000 1.094 335 N CA 0.023 52.955 53.050 -0.196 0.000 0.817 335 N CB 2.463 41.003 38.487 0.089 0.000 1.604 335 N HN 0.672 nan 8.380 nan 0.000 0.473 336 T N 0.288 114.451 114.554 -0.653 0.000 3.032 336 T HA 0.464 4.851 4.350 0.061 0.000 0.312 336 T C -1.412 172.991 174.700 -0.495 0.000 1.078 336 T CA -0.542 61.229 62.100 -0.548 0.000 1.028 336 T CB 0.019 68.505 68.868 -0.638 0.000 1.091 336 T HN 0.525 nan 8.240 nan 0.000 0.457 337 c N 4.394 122.747 118.600 -0.412 0.000 2.298 337 c HA 0.716 5.323 4.570 0.061 0.000 0.323 337 c C -0.795 173.082 174.090 -0.356 0.000 1.284 337 c CA -0.539 55.604 56.329 -0.309 0.000 1.577 337 c CB -0.809 41.626 42.510 -0.124 0.000 2.249 337 c HN 0.918 nan 8.230 nan 0.000 0.497 338 Y N 1.868 121.949 120.300 -0.365 0.000 2.387 338 Y HA 0.509 5.096 4.550 0.061 0.000 0.330 338 Y C 0.725 176.578 175.900 -0.078 0.000 1.133 338 Y CA 0.117 58.078 58.100 -0.231 0.000 1.152 338 Y CB 1.494 39.812 38.460 -0.237 0.000 1.215 338 Y HN 0.575 nan 8.280 nan 0.000 0.466 339 S N 3.167 118.953 115.700 0.143 0.000 2.672 339 S HA 0.464 4.971 4.470 0.061 0.000 0.291 339 S C -1.309 173.382 174.600 0.152 0.000 1.145 339 S CA -0.587 57.718 58.200 0.174 0.000 1.013 339 S CB 0.943 64.253 63.200 0.184 0.000 1.017 339 S HN 0.525 nan 8.310 nan 0.000 0.487 340 I N 3.040 123.709 120.570 0.164 0.000 2.404 340 I HA 0.489 4.696 4.170 0.061 0.000 0.293 340 I C 0.024 176.249 176.117 0.180 0.000 0.992 340 I CA -0.225 61.145 61.300 0.116 0.000 1.149 340 I CB 0.611 38.633 38.000 0.037 0.000 1.315 340 I HN 0.665 nan 8.210 nan 0.000 0.446 341 L N 5.978 127.325 121.223 0.208 0.000 2.575 341 L HA 0.680 5.057 4.340 0.061 0.000 0.228 341 L C 0.771 177.795 176.870 0.257 0.000 1.075 341 L CA 0.337 55.349 54.840 0.286 0.000 0.867 341 L CB -0.160 42.058 42.059 0.266 0.000 1.097 341 L HN 0.838 nan 8.230 nan 0.000 0.485 342 A N -0.308 122.583 122.820 0.117 0.000 2.599 342 A HA 0.497 4.854 4.320 0.061 0.000 0.294 342 A C -2.222 175.322 177.584 -0.067 0.000 1.055 342 A CA -0.597 51.437 52.037 -0.006 0.000 0.683 342 A CB 0.609 19.654 19.000 0.075 0.000 1.278 342 A HN -0.186 nan 8.150 nan 0.000 0.412 343 P HA -0.155 nan 4.420 nan 0.000 0.218 343 P C 0.933 178.221 177.300 -0.020 0.000 1.146 343 P CA 2.092 65.152 63.100 -0.067 0.000 0.813 343 P CB 0.213 31.896 31.700 -0.028 0.000 0.778 344 A N -2.772 120.055 122.820 0.011 0.000 2.465 344 A HA 0.198 4.555 4.320 0.061 0.000 0.255 344 A C -0.042 177.559 177.584 0.029 0.000 1.274 344 A CA -0.199 51.844 52.037 0.011 0.000 0.920 344 A CB -0.386 18.636 19.000 0.037 0.000 1.033 344 A HN 0.156 nan 8.150 nan 0.000 0.516 345 Y N -0.687 119.564 120.300 -0.082 0.000 2.354 345 Y HA 0.544 5.130 4.550 0.061 0.000 0.330 345 Y C -0.062 175.784 175.900 -0.089 0.000 1.011 345 Y CA -0.759 57.289 58.100 -0.086 0.000 1.099 345 Y CB 1.360 39.782 38.460 -0.063 0.000 1.179 345 Y HN 0.161 nan 8.280 nan 0.000 0.442 346 G N 5.693 114.432 108.800 -0.101 0.000 2.696 346 G HA2 0.668 4.664 3.960 0.061 0.000 0.295 346 G HA3 0.668 4.664 3.960 0.061 0.000 0.295 346 G C -1.646 173.177 174.900 -0.129 0.000 1.398 346 G CA -0.827 44.249 45.100 -0.040 0.000 0.920 346 G HN 0.841 nan 8.290 nan 0.000 0.492 347 I N -1.632 118.877 120.570 -0.102 0.000 3.343 347 I HA 0.946 5.153 4.170 0.061 0.000 0.315 347 I C -0.282 175.712 176.117 -0.204 0.000 1.153 347 I CA -1.293 59.881 61.300 -0.209 0.000 0.952 347 I CB 2.384 40.188 38.000 -0.326 0.000 1.287 347 I HN 0.681 nan 8.210 nan 0.000 0.472 348 S N 0.575 116.085 115.700 -0.317 0.000 2.565 348 S HA 0.718 5.225 4.470 0.061 0.000 0.269 348 S C -1.397 172.964 174.600 -0.398 0.000 1.153 348 S CA -0.741 57.173 58.200 -0.477 0.000 0.835 348 S CB 1.794 64.535 63.200 -0.766 0.000 1.122 348 S HN 0.964 nan 8.310 nan 0.000 0.462 349 V N 0.388 120.071 119.914 -0.386 0.000 2.680 349 V HA 0.952 5.108 4.120 0.061 0.000 0.309 349 V C -0.515 175.377 176.094 -0.337 0.000 1.052 349 V CA -0.116 62.007 62.300 -0.296 0.000 0.908 349 V CB 1.347 33.049 31.823 -0.202 0.000 1.001 349 V HN 1.741 nan 8.190 nan 0.000 0.431 350 A N 4.794 127.436 122.820 -0.296 0.000 2.498 350 A HA 1.075 5.432 4.320 0.061 0.000 0.298 350 A C -0.581 176.842 177.584 -0.268 0.000 1.075 350 A CA -0.135 51.715 52.037 -0.312 0.000 0.714 350 A CB 2.021 20.835 19.000 -0.309 0.000 1.299 350 A HN 2.334 nan 8.150 nan 0.000 0.407 351 A N 1.140 123.778 122.820 -0.303 0.000 2.594 351 A HA 0.672 5.029 4.320 0.061 0.000 0.296 351 A C -1.411 175.809 177.584 -0.606 0.000 1.061 351 A CA -0.439 51.332 52.037 -0.444 0.000 0.689 351 A CB 0.913 19.619 19.000 -0.490 0.000 1.280 351 A HN 0.937 nan 8.150 nan 0.000 0.406 352 I N 0.970 121.154 120.570 -0.643 0.000 2.433 352 I HA 0.559 4.765 4.170 0.061 0.000 0.292 352 I C -1.113 174.658 176.117 -0.575 0.000 1.001 352 I CA -0.481 60.541 61.300 -0.463 0.000 1.119 352 I CB 0.675 38.549 38.000 -0.210 0.000 1.289 352 I HN 0.665 nan 8.210 nan 0.000 0.438 353 Y N 4.463 124.822 120.300 0.098 0.000 2.562 353 Y HA 0.774 5.361 4.550 0.061 0.000 0.343 353 Y C 0.197 176.226 175.900 0.215 0.000 1.025 353 Y CA -1.053 57.142 58.100 0.158 0.000 1.082 353 Y CB 1.958 40.541 38.460 0.205 0.000 1.264 353 Y HN 0.564 nan 8.280 nan 0.000 0.478 354 R N -0.181 120.535 120.500 0.360 0.000 2.668 354 R HA 0.534 4.911 4.340 0.061 0.000 0.272 354 R C -3.456 172.989 176.300 0.243 0.000 1.019 354 R CA -2.374 53.870 56.100 0.239 0.000 0.894 354 R CB 1.769 32.131 30.300 0.103 0.000 1.228 354 R HN 0.196 nan 8.270 nan 0.000 0.460 355 P HA -0.050 nan 4.420 nan 0.000 0.263 355 P C -0.889 176.460 177.300 0.082 0.000 1.247 355 P CA 0.086 63.271 63.100 0.142 0.000 0.876 355 P CB 0.164 31.924 31.700 0.100 0.000 0.928 356 N N 3.160 121.904 118.700 0.074 0.000 2.416 356 N HA 0.167 4.944 4.740 0.061 0.000 0.265 356 N C 1.094 176.621 175.510 0.029 0.000 1.195 356 N CA 0.991 54.070 53.050 0.048 0.000 0.943 356 N CB 0.356 38.870 38.487 0.044 0.000 1.115 356 N HN 0.433 nan 8.380 nan 0.000 0.481 357 A N 3.978 126.812 122.820 0.023 0.000 5.090 357 A HA -0.234 4.122 4.320 0.061 0.000 0.306 357 A C -0.551 177.041 177.584 0.013 0.000 1.990 357 A CA 1.085 53.130 52.037 0.015 0.000 0.714 357 A CB -1.198 17.809 19.000 0.011 0.000 1.281 357 A HN 0.661 nan 8.150 nan 0.000 0.362 358 D N -0.347 120.058 120.400 0.009 0.000 2.990 358 D HA 0.545 5.222 4.640 0.061 0.000 0.227 358 D C 0.206 176.507 176.300 0.002 0.000 1.249 358 D CA 1.288 55.291 54.000 0.006 0.000 0.891 358 D CB 1.297 42.100 40.800 0.004 0.000 1.647 358 D HN 2.180 nan 8.370 nan 0.000 0.530 359 G N 1.194 109.993 108.800 -0.002 0.000 2.428 359 G HA2 -0.157 3.840 3.960 0.061 0.000 0.202 359 G HA3 -0.157 3.840 3.960 0.061 0.000 0.202 359 G C -0.604 174.285 174.900 -0.019 0.000 1.247 359 G CA -0.749 44.345 45.100 -0.010 0.000 1.020 359 G HN 0.401 nan 8.290 nan 0.000 0.529 360 S N 0.742 116.425 115.700 -0.029 0.000 2.474 360 S HA 0.680 5.187 4.470 0.061 0.000 0.276 360 S C 0.457 175.036 174.600 -0.034 0.000 1.227 360 S CA 1.152 59.325 58.200 -0.046 0.000 1.050 360 S CB 0.675 63.846 63.200 -0.050 0.000 0.939 360 S HN 2.270 nan 8.310 nan 0.000 0.490 361 A N 4.446 127.243 122.820 -0.039 0.000 1.258 361 A HA 0.224 4.580 4.320 0.061 0.000 0.218 361 A C -0.849 176.728 177.584 -0.011 0.000 1.002 361 A CA -0.690 51.332 52.037 -0.025 0.000 0.761 361 A CB -0.525 18.472 19.000 -0.005 0.000 0.750 361 A HN 0.705 nan 8.150 nan 0.000 0.345 362 I N 2.424 122.964 120.570 -0.049 0.000 2.325 362 I HA 0.434 4.641 4.170 0.061 0.000 0.291 362 I C 0.004 176.142 176.117 0.036 0.000 1.019 362 I CA -0.031 61.250 61.300 -0.032 0.000 1.302 362 I CB 1.211 39.066 38.000 -0.243 0.000 1.401 362 I HN 0.558 nan 8.210 nan 0.000 0.485 363 E N 4.605 124.882 120.200 0.128 0.000 2.272 363 E HA 0.299 4.686 4.350 0.061 0.000 0.269 363 E C -0.877 175.853 176.600 0.216 0.000 0.877 363 E CA -0.533 55.956 56.400 0.148 0.000 0.755 363 E CB 2.383 32.129 29.700 0.077 0.000 1.192 363 E HN 0.579 nan 8.360 nan 0.000 0.422 364 S N 0.581 116.409 115.700 0.214 0.000 2.549 364 S HA 0.047 4.554 4.470 0.061 0.000 0.286 364 S C 0.639 175.222 174.600 -0.027 0.000 1.314 364 S CA -0.689 57.515 58.200 0.007 0.000 1.062 364 S CB 0.944 64.088 63.200 -0.094 0.000 0.865 364 S HN 0.361 nan 8.310 nan 0.000 0.498 365 V N 5.028 124.898 119.914 -0.073 0.000 2.485 365 V HA 0.203 4.360 4.120 0.061 0.000 0.287 365 V C -2.087 173.967 176.094 -0.066 0.000 1.022 365 V CA -1.894 60.376 62.300 -0.050 0.000 1.067 365 V CB 0.051 31.841 31.823 -0.055 0.000 0.967 365 V HN 0.803 nan 8.190 nan 0.000 0.479 366 P HA 0.166 nan 4.420 nan 0.000 0.267 366 P C 0.224 177.492 177.300 -0.054 0.000 1.200 366 P CA 0.481 63.553 63.100 -0.045 0.000 0.772 366 P CB 0.430 32.112 31.700 -0.029 0.000 0.855 367 D N -0.930 119.435 120.400 -0.059 0.000 2.876 367 D HA -0.133 4.544 4.640 0.061 0.000 0.196 367 D C -0.249 176.005 176.300 -0.076 0.000 1.014 367 D CA 1.717 55.681 54.000 -0.060 0.000 1.012 367 D CB -1.489 39.282 40.800 -0.049 0.000 1.080 367 D HN 0.479 nan 8.370 nan 0.000 0.438 368 S N -1.153 114.490 115.700 -0.096 0.000 2.747 368 S HA 0.807 5.313 4.470 0.061 0.000 0.300 368 S C 1.132 175.644 174.600 -0.147 0.000 1.121 368 S CA 0.214 58.343 58.200 -0.118 0.000 0.995 368 S CB 1.719 64.840 63.200 -0.132 0.000 1.113 368 S HN 1.295 nan 8.310 nan 0.000 0.547 369 G N -0.596 108.107 108.800 -0.163 0.000 2.749 369 G HA2 0.373 4.370 3.960 0.061 0.000 0.242 369 G HA3 0.373 4.370 3.960 0.061 0.000 0.242 369 G C 0.238 175.041 174.900 -0.161 0.000 1.364 369 G CA -0.243 44.745 45.100 -0.188 0.000 0.888 369 G HN 2.518 nan 8.290 nan 0.000 0.566 370 G N -3.319 105.377 108.800 -0.173 0.000 2.346 370 G HA2 0.586 4.583 3.960 0.061 0.000 0.294 370 G HA3 0.586 4.583 3.960 0.061 0.000 0.294 370 G C -0.575 174.211 174.900 -0.189 0.000 1.294 370 G CA 0.766 45.769 45.100 -0.161 0.000 0.962 370 G HN 2.419 nan 8.290 nan 0.000 0.508 371 V N -0.458 119.343 119.914 -0.188 0.000 2.735 371 V HA 0.787 4.944 4.120 0.061 0.000 0.310 371 V C 0.627 176.589 176.094 -0.220 0.000 1.061 371 V CA 0.450 62.617 62.300 -0.222 0.000 0.913 371 V CB 1.590 33.279 31.823 -0.223 0.000 1.005 371 V HN 1.686 nan 8.190 nan 0.000 0.428 372 T N 8.348 122.754 114.554 -0.245 0.000 2.517 372 T HA -0.006 4.381 4.350 0.061 0.000 0.229 372 T C -2.280 172.280 174.700 -0.232 0.000 1.039 372 T CA 0.530 62.482 62.100 -0.247 0.000 1.186 372 T CB -0.495 68.207 68.868 -0.278 0.000 1.016 372 T HN 0.828 nan 8.240 nan 0.000 0.475 373 P HA 0.046 nan 4.420 nan 0.000 0.267 373 P C 1.102 178.289 177.300 -0.189 0.000 1.200 373 P CA -0.301 62.690 63.100 -0.180 0.000 0.772 373 P CB 0.696 32.301 31.700 -0.158 0.000 0.855 374 V N 2.025 121.842 119.914 -0.162 0.000 2.407 374 V HA -0.198 3.959 4.120 0.061 0.000 0.248 374 V C 1.762 177.776 176.094 -0.134 0.000 1.055 374 V CA 2.276 64.486 62.300 -0.150 0.000 1.049 374 V CB -1.443 30.303 31.823 -0.127 0.000 0.662 374 V HN 0.628 nan 8.190 nan 0.000 0.455 375 D N 1.213 121.539 120.400 -0.122 0.000 2.494 375 D HA 0.156 4.833 4.640 0.061 0.000 0.249 375 D C 0.625 176.836 176.300 -0.149 0.000 1.223 375 D CA 0.442 54.377 54.000 -0.109 0.000 0.865 375 D CB 0.055 40.806 40.800 -0.081 0.000 0.974 375 D HN 0.447 nan 8.370 nan 0.000 0.491 376 A N 1.933 124.627 122.820 -0.210 0.000 2.450 376 A HA 0.385 4.742 4.320 0.061 0.000 0.255 376 A C -2.030 175.364 177.584 -0.316 0.000 1.096 376 A CA -0.997 50.857 52.037 -0.304 0.000 0.778 376 A CB 0.104 18.877 19.000 -0.377 0.000 1.031 376 A HN 0.156 nan 8.150 nan 0.000 0.494 377 P HA 0.149 nan 4.420 nan 0.000 0.274 377 P C 0.219 177.276 177.300 -0.405 0.000 1.237 377 P CA -0.442 62.468 63.100 -0.316 0.000 0.793 377 P CB 0.582 32.148 31.700 -0.224 0.000 0.977 378 D N 0.537 120.829 120.400 -0.179 0.000 2.157 378 D HA -0.180 4.497 4.640 0.061 0.000 0.191 378 D C 1.909 178.133 176.300 -0.126 0.000 1.004 378 D CA 1.502 55.429 54.000 -0.121 0.000 0.854 378 D CB -0.403 40.402 40.800 0.009 0.000 0.936 378 D HN 0.591 nan 8.370 nan 0.000 0.446 379 W N 1.141 122.387 121.300 -0.090 0.000 2.338 379 W HA -0.134 4.562 4.660 0.061 0.000 0.304 379 W C 1.783 178.234 176.519 -0.112 0.000 1.212 379 W CA 0.472 57.764 57.345 -0.089 0.000 1.264 379 W CB -1.431 27.993 29.460 -0.060 0.000 1.142 379 W HN -0.165 nan 8.180 nan 0.000 0.512 380 V N 2.688 122.069 119.914 -0.888 0.000 2.255 380 V HA -0.341 3.816 4.120 0.061 0.000 0.247 380 V C 2.818 178.662 176.094 -0.417 0.000 1.051 380 V CA 2.341 64.184 62.300 -0.762 0.000 1.018 380 V CB -1.163 30.087 31.823 -0.955 0.000 0.641 380 V HN 0.150 nan 8.190 nan 0.000 0.445 381 L N -0.183 120.768 121.223 -0.453 0.000 2.131 381 L HA -0.204 4.173 4.340 0.061 0.000 0.210 381 L C 2.561 179.252 176.870 -0.298 0.000 1.092 381 L CA 2.000 56.569 54.840 -0.451 0.000 0.759 381 L CB -0.561 41.104 42.059 -0.656 0.000 0.903 381 L HN 0.466 nan 8.230 nan 0.000 0.435 382 E N 0.338 120.405 120.200 -0.222 0.000 2.076 382 E HA -0.149 4.238 4.350 0.061 0.000 0.190 382 E C 2.378 178.864 176.600 -0.191 0.000 0.979 382 E CA 0.516 56.828 56.400 -0.147 0.000 0.807 382 E CB 0.197 29.856 29.700 -0.068 0.000 0.761 382 E HN 0.375 nan 8.360 nan 0.000 0.454 383 R N 0.475 120.852 120.500 -0.205 0.000 2.066 383 R HA -0.066 4.311 4.340 0.061 0.000 0.232 383 R C 2.354 178.337 176.300 -0.528 0.000 1.131 383 R CA 1.267 57.136 56.100 -0.385 0.000 0.955 383 R CB -0.184 29.985 30.300 -0.218 0.000 0.851 383 R HN 0.215 nan 8.270 nan 0.000 0.432 384 E N 0.568 120.614 120.200 -0.256 0.000 2.147 384 E HA -0.218 4.169 4.350 0.061 0.000 0.199 384 E C 2.040 178.535 176.600 -0.176 0.000 1.005 384 E CA 1.408 57.766 56.400 -0.070 0.000 0.810 384 E CB -0.263 29.423 29.700 -0.023 0.000 0.736 384 E HN 0.144 nan 8.360 nan 0.000 0.460 385 V N 1.333 121.080 119.914 -0.278 0.000 2.295 385 V HA -0.261 3.896 4.120 0.061 0.000 0.246 385 V C 2.160 177.854 176.094 -0.668 0.000 1.049 385 V CA 1.805 63.851 62.300 -0.424 0.000 1.024 385 V CB -0.124 31.483 31.823 -0.360 0.000 0.648 385 V HN 0.195 nan 8.190 nan 0.000 0.447 386 Q N -0.687 118.813 119.800 -0.498 0.000 2.119 386 Q HA -0.147 4.229 4.340 0.061 0.000 0.201 386 Q C 2.027 177.966 176.000 -0.103 0.000 0.972 386 Q CA 1.732 57.338 55.803 -0.329 0.000 0.847 386 Q CB -0.530 28.020 28.738 -0.312 0.000 0.903 386 Q HN 0.809 nan 8.270 nan 0.000 0.433 387 Y N -0.082 120.128 120.300 -0.150 0.000 2.516 387 Y HA 0.113 4.699 4.550 0.060 0.000 0.291 387 Y C 2.139 177.797 175.900 -0.403 0.000 1.131 387 Y CA 0.078 58.105 58.100 -0.122 0.000 1.281 387 Y CB -0.833 37.627 38.460 -0.000 0.000 1.013 387 Y HN 0.070 nan 8.280 nan 0.000 0.554 388 A N -0.601 121.926 122.820 -0.487 0.000 1.872 388 A HA -0.141 4.216 4.320 0.061 0.000 0.214 388 A C 1.832 179.426 177.584 0.017 0.000 1.187 388 A CA 1.173 52.777 52.037 -0.721 0.000 0.614 388 A CB -1.052 17.640 19.000 -0.513 0.000 0.826 388 A HN 0.324 nan 8.150 nan 0.000 0.442 389 Y N 0.991 121.327 120.300 0.059 0.000 2.128 389 Y HA -0.156 4.432 4.550 0.063 0.000 0.284 389 Y C 3.064 179.096 175.900 0.220 0.000 1.154 389 Y CA 0.839 59.042 58.100 0.172 0.000 1.149 389 Y CB -1.194 37.335 38.460 0.115 0.000 0.976 389 Y HN 0.264 nan 8.280 nan 0.000 0.505 390 S N -0.788 115.118 115.700 0.343 0.000 2.374 390 S HA -0.264 4.243 4.470 0.061 0.000 0.227 390 S C 1.735 176.469 174.600 0.224 0.000 1.037 390 S CA 1.442 59.793 58.200 0.252 0.000 1.024 390 S CB -0.830 62.522 63.200 0.253 0.000 0.861 390 S HN 0.727 nan 8.310 nan 0.000 0.456 391 W N 1.124 122.475 121.300 0.084 0.000 2.363 391 W HA -0.189 4.509 4.660 0.063 0.000 0.296 391 W C 2.000 178.618 176.519 0.165 0.000 1.212 391 W CA 1.211 58.624 57.345 0.113 0.000 1.260 391 W CB -0.572 28.948 29.460 0.100 0.000 1.131 391 W HN 0.333 nan 8.180 nan 0.000 0.530 392 Y N 1.919 122.241 120.300 0.037 0.000 2.109 392 Y HA -0.235 4.349 4.550 0.057 0.000 0.285 392 Y C 2.406 178.215 175.900 -0.152 0.000 1.131 392 Y CA 2.530 60.532 58.100 -0.165 0.000 1.121 392 Y CB -1.146 37.456 38.460 0.236 0.000 0.987 392 Y HN -0.128 nan 8.280 nan 0.000 0.495 393 N N 0.685 119.354 118.700 -0.050 0.000 2.137 393 N HA -0.219 4.558 4.740 0.061 0.000 0.190 393 N C 1.449 176.852 175.510 -0.179 0.000 1.017 393 N CA 1.537 54.524 53.050 -0.106 0.000 0.859 393 N CB -0.487 38.025 38.487 0.042 0.000 1.002 393 N HN 0.491 nan 8.380 nan 0.000 0.428 394 N N 0.914 119.503 118.700 -0.185 0.000 2.173 394 N HA -0.015 4.762 4.740 0.061 0.000 0.184 394 N C 1.894 177.237 175.510 -0.279 0.000 1.025 394 N CA 0.264 53.201 53.050 -0.189 0.000 0.852 394 N CB -0.170 38.242 38.487 -0.125 0.000 0.998 394 N HN 0.250 nan 8.380 nan 0.000 0.427 395 I N 1.646 121.913 120.570 -0.504 0.000 2.493 395 I HA -0.157 4.050 4.170 0.061 0.000 0.254 395 I C 1.801 177.652 176.117 -0.444 0.000 1.160 395 I CA 0.758 61.706 61.300 -0.587 0.000 1.445 395 I CB 0.202 37.598 38.000 -1.007 0.000 1.086 395 I HN -0.054 nan 8.210 nan 0.000 0.433 396 V N -2.402 117.244 119.914 -0.446 0.000 3.541 396 V HA -0.096 4.061 4.120 0.061 0.000 0.267 396 V C 2.179 178.139 176.094 -0.224 0.000 1.213 396 V CA 1.274 63.371 62.300 -0.338 0.000 1.149 396 V CB -0.805 30.637 31.823 -0.636 0.000 0.822 396 V HN 0.497 nan 8.190 nan 0.000 0.462 397 H N 0.556 119.462 119.070 -0.273 0.000 2.476 397 H HA 0.053 4.647 4.556 0.064 0.000 0.292 397 H C 1.934 177.182 175.328 -0.133 0.000 1.019 397 H CA 1.563 57.508 56.048 -0.171 0.000 1.330 397 H CB 0.345 30.021 29.762 -0.143 0.000 1.451 397 H HN 0.534 nan 8.280 nan 0.000 0.535 398 D N 0.062 120.485 120.400 0.038 0.000 2.084 398 D HA -0.119 4.558 4.640 0.061 0.000 0.194 398 D C 1.623 177.869 176.300 -0.090 0.000 0.990 398 D CA 2.081 56.090 54.000 0.016 0.000 0.826 398 D CB -0.080 40.660 40.800 -0.100 0.000 0.971 398 D HN 0.312 nan 8.370 nan 0.000 0.453 399 T N -0.604 113.779 114.554 -0.284 0.000 2.504 399 T HA -0.113 4.274 4.350 0.061 0.000 0.243 399 T C 1.567 175.944 174.700 -0.539 0.000 1.206 399 T CA 1.405 63.181 62.100 -0.541 0.000 1.356 399 T CB -0.861 67.546 68.868 -0.769 0.000 0.910 399 T HN 0.141 nan 8.240 nan 0.000 0.393 400 F N 1.926 121.704 119.950 -0.286 0.000 2.802 400 F HA 0.404 4.980 4.527 0.081 0.000 0.300 400 F C 1.699 177.341 175.800 -0.263 0.000 1.168 400 F CA 0.125 57.958 58.000 -0.278 0.000 1.433 400 F CB -1.022 37.748 39.000 -0.384 0.000 1.115 400 F HN 0.588 nan 8.300 nan 0.000 0.582 401 G N 0.000 108.667 108.800 -0.223 0.000 5.446 401 G HA2 0.000 3.997 3.960 0.061 0.000 0.244 401 G HA3 0.000 3.997 3.960 0.061 0.000 0.244 401 G CA 0.000 45.017 45.100 -0.138 0.000 0.502 401 G HN 0.000 nan 8.290 nan 0.000 0.925