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 1gld_1_G DATA FIRST_RESID 4 DATA SEQUENCE KYIVALDQGT TSSRAVVMDH DANIISVSQR EFEQIYPKPG WVEHDPMEIW DATA SEQUENCE ATQSSTLVEV LAKADISSDQ IAAIGITNQR ETTIVWEKET GKPIYNAIVW DATA SEQUENCE QCRRTAEICE HLKRDGLEDY IRSNTGLVID PYFSGTKVKW ILDHVEGSRE DATA SEQUENCE RARRGELLFG TVDTWLIWKM TQGRVHVTDY TNASRTMLFN IHTLDWDDKM DATA SEQUENCE LEVLDIPREM LPEVRRSSEV YGQTNIXXXX XXXIPISGIA GDQQAALFGQ DATA SEQUENCE LCVKEGMAKN TYGTGCFMLM NTGEKAVKSE NGLLTTIACG PTGEVNYALE DATA SEQUENCE GAVFMAGASI QWLRDEMKLI NDAYDSEYFA TKVQNTNGVY VVPAFTGLGA DATA SEQUENCE PYWDPYARGA IFGLTRGVNA NHIIRATLES IAYQTRDVLE AMQADSGIRL DATA SEQUENCE HALRVDGGAV ANNFLMQFQS DILGTRVERP EVREVTALGA AYLAGLAVGF DATA SEQUENCE WQNLDELQEK AVIEREFRPG IETTERNYRY AGWKKAVKRA MAWEEH 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.165 176.600 -0.725 0.000 0.988 4 K CA 0.000 55.950 56.287 -0.561 0.000 0.838 4 K CB 0.000 32.449 32.500 -0.085 0.000 1.064 5 Y N 1.853 122.197 120.300 0.073 0.000 2.656 5 Y HA 0.553 5.106 4.550 0.003 0.000 0.334 5 Y C -0.623 175.033 175.900 -0.407 0.000 1.179 5 Y CA -1.303 56.714 58.100 -0.138 0.000 1.050 5 Y CB 0.575 39.018 38.460 -0.028 0.000 1.308 5 Y HN 0.242 nan 8.280 nan 0.000 0.456 6 I N 0.961 121.316 120.570 -0.360 0.000 2.783 6 I HA 0.715 4.887 4.170 0.003 0.000 0.312 6 I C -0.474 175.606 176.117 -0.061 0.000 0.988 6 I CA -1.139 59.978 61.300 -0.304 0.000 1.182 6 I CB 1.315 39.065 38.000 -0.417 0.000 1.368 6 I HN 0.330 nan 8.210 nan 0.000 0.511 7 V N 2.425 122.314 119.914 -0.041 0.000 2.638 7 V HA 0.843 4.965 4.120 0.003 0.000 0.306 7 V C -0.284 175.817 176.094 0.011 0.000 1.052 7 V CA -0.693 61.601 62.300 -0.009 0.000 0.885 7 V CB 1.483 33.297 31.823 -0.015 0.000 0.999 7 V HN 0.948 nan 8.190 nan 0.000 0.424 8 A N 4.780 127.610 122.820 0.018 0.000 2.350 8 A HA 0.948 5.270 4.320 0.003 0.000 0.324 8 A C -1.417 176.177 177.584 0.016 0.000 1.118 8 A CA -0.548 51.502 52.037 0.022 0.000 0.783 8 A CB 1.300 20.314 19.000 0.024 0.000 1.236 8 A HN 0.643 nan 8.150 nan 0.000 0.457 9 L N 2.129 123.362 121.223 0.016 0.000 2.298 9 L HA 0.443 4.785 4.340 0.003 0.000 0.284 9 L C -0.676 176.204 176.870 0.017 0.000 1.013 9 L CA -0.036 54.815 54.840 0.018 0.000 0.824 9 L CB 1.591 43.662 42.059 0.020 0.000 1.221 9 L HN 0.687 nan 8.230 nan 0.000 0.418 10 D N 3.054 123.470 120.400 0.027 0.000 2.472 10 D HA 0.126 4.768 4.640 0.003 0.000 0.234 10 D C -0.643 175.690 176.300 0.055 0.000 1.088 10 D CA -0.240 53.780 54.000 0.033 0.000 0.882 10 D CB 0.963 41.786 40.800 0.039 0.000 1.037 10 D HN 0.269 nan 8.370 nan 0.000 0.520 11 Q N 2.983 122.810 119.800 0.044 0.000 2.503 11 Q HA 0.390 4.732 4.340 0.003 0.000 0.227 11 Q C 0.020 176.082 176.000 0.102 0.000 1.109 11 Q CA -0.588 55.251 55.803 0.060 0.000 0.922 11 Q CB 0.824 29.572 28.738 0.016 0.000 1.249 11 Q HN 0.607 nan 8.270 nan 0.000 0.530 12 G N 1.644 110.554 108.800 0.183 0.000 2.616 12 G HA2 0.157 4.119 3.960 0.003 0.000 0.268 12 G HA3 0.157 4.119 3.960 0.003 0.000 0.268 12 G C 0.781 175.902 174.900 0.369 0.000 1.213 12 G CA -0.142 45.096 45.100 0.230 0.000 0.926 12 G HN 0.534 nan 8.290 nan 0.000 0.523 13 T N 0.129 114.912 114.554 0.382 0.000 2.737 13 T HA -0.112 4.240 4.350 0.003 0.000 0.265 13 T C 2.720 177.624 174.700 0.340 0.000 1.038 13 T CA 1.995 64.386 62.100 0.484 0.000 1.144 13 T CB -0.358 68.910 68.868 0.667 0.000 0.866 13 T HN 0.457 nan 8.240 nan 0.000 0.434 14 T N 1.834 116.493 114.554 0.174 0.000 2.701 14 T HA 0.033 4.385 4.350 0.003 0.000 0.263 14 T C 1.116 175.626 174.700 -0.316 0.000 1.040 14 T CA 1.177 63.236 62.100 -0.067 0.000 1.147 14 T CB -0.116 68.772 68.868 0.034 0.000 0.865 14 T HN 0.564 nan 8.240 nan 0.000 0.426 15 S N -0.583 115.192 115.700 0.125 0.000 2.638 15 S HA 0.641 5.113 4.470 0.003 0.000 0.274 15 S C -1.229 173.697 174.600 0.543 0.000 1.157 15 S CA -0.959 57.496 58.200 0.425 0.000 0.826 15 S CB 2.115 65.430 63.200 0.191 0.000 1.139 15 S HN 0.036 nan 8.310 nan 0.000 0.474 16 S N 1.235 117.184 115.700 0.415 0.000 2.451 16 S HA 0.718 5.190 4.470 0.003 0.000 0.301 16 S C -0.157 174.516 174.600 0.122 0.000 1.116 16 S CA -0.928 57.382 58.200 0.184 0.000 1.093 16 S CB 0.834 64.063 63.200 0.049 0.000 1.017 16 S HN 0.789 nan 8.310 nan 0.000 0.482 17 R N 0.990 121.543 120.500 0.087 0.000 2.912 17 R HA 0.881 5.223 4.340 0.003 0.000 0.262 17 R C -1.747 174.576 176.300 0.037 0.000 1.057 17 R CA -0.955 55.181 56.100 0.061 0.000 0.981 17 R CB 1.453 31.791 30.300 0.063 0.000 1.201 17 R HN 0.596 nan 8.270 nan 0.000 0.484 18 A N 1.474 124.310 122.820 0.025 0.000 2.456 18 A HA 0.532 4.854 4.320 0.003 0.000 0.288 18 A C -1.485 176.102 177.584 0.006 0.000 1.042 18 A CA -0.641 51.403 52.037 0.012 0.000 0.738 18 A CB 1.794 20.796 19.000 0.003 0.000 1.266 18 A HN 0.389 nan 8.150 nan 0.000 0.407 19 V N 1.734 121.651 119.914 0.005 0.000 2.769 19 V HA 0.683 4.805 4.120 0.003 0.000 0.312 19 V C -0.464 175.627 176.094 -0.004 0.000 1.061 19 V CA -0.718 61.584 62.300 0.004 0.000 0.931 19 V CB 1.983 33.816 31.823 0.016 0.000 1.010 19 V HN 0.699 nan 8.190 nan 0.000 0.433 20 V N 4.745 124.650 119.914 -0.014 0.000 2.407 20 V HA 0.536 4.658 4.120 0.003 0.000 0.291 20 V C -0.311 175.799 176.094 0.026 0.000 1.018 20 V CA -0.200 62.074 62.300 -0.042 0.000 0.842 20 V CB 1.539 33.271 31.823 -0.152 0.000 0.996 20 V HN 0.875 nan 8.190 nan 0.000 0.426 21 M N 4.021 123.685 119.600 0.107 0.000 2.598 21 M HA 0.513 4.995 4.480 0.003 0.000 0.317 21 M C -0.487 176.035 176.300 0.371 0.000 1.179 21 M CA -0.558 54.875 55.300 0.222 0.000 0.936 21 M CB 2.081 34.853 32.600 0.286 0.000 1.713 21 M HN 0.824 nan 8.290 nan 0.000 0.460 22 D N -1.233 119.425 120.400 0.429 0.000 2.506 22 D HA 0.117 4.759 4.640 0.003 0.000 0.272 22 D C 0.672 177.323 176.300 0.584 0.000 1.214 22 D CA -0.186 54.122 54.000 0.514 0.000 1.067 22 D CB 0.252 41.303 40.800 0.419 0.000 1.117 22 D HN 0.680 nan 8.370 nan 0.000 0.578 23 H N -1.223 118.136 119.070 0.481 0.000 2.457 23 H HA -0.099 4.459 4.556 0.004 0.000 0.297 23 H C 0.735 176.363 175.328 0.499 0.000 1.092 23 H CA 1.711 58.006 56.048 0.410 0.000 1.309 23 H CB 0.088 29.803 29.762 -0.079 0.000 1.382 23 H HN 0.364 nan 8.280 nan 0.000 0.535 24 D N -0.181 120.453 120.400 0.391 0.000 2.363 24 D HA 0.062 4.704 4.640 0.003 0.000 0.226 24 D C 0.521 176.984 176.300 0.271 0.000 1.020 24 D CA 0.902 55.065 54.000 0.272 0.000 0.892 24 D CB -0.040 40.890 40.800 0.215 0.000 0.900 24 D HN 0.547 nan 8.370 nan 0.000 0.531 25 A N 0.999 124.069 122.820 0.416 0.000 3.002 25 A HA -0.195 4.127 4.320 0.003 0.000 0.272 25 A C -0.244 177.495 177.584 0.258 0.000 1.421 25 A CA 0.124 52.399 52.037 0.396 0.000 0.766 25 A CB -2.116 17.037 19.000 0.256 0.000 1.034 25 A HN 0.196 nan 8.150 nan 0.000 0.541 26 N N -0.225 118.626 118.700 0.252 0.000 2.421 26 N HA 0.570 5.312 4.740 0.003 0.000 0.285 26 N C -0.026 175.577 175.510 0.155 0.000 1.027 26 N CA -0.377 52.779 53.050 0.177 0.000 0.918 26 N CB 1.001 39.587 38.487 0.165 0.000 1.152 26 N HN 0.466 nan 8.380 nan 0.000 0.485 27 I N 3.435 124.069 120.570 0.107 0.000 2.483 27 I HA -0.043 4.129 4.170 0.003 0.000 0.291 27 I C 1.195 177.351 176.117 0.064 0.000 1.112 27 I CA -0.172 61.175 61.300 0.078 0.000 1.350 27 I CB 0.312 38.344 38.000 0.054 0.000 1.419 27 I HN 0.424 nan 8.210 nan 0.000 0.523 28 I N 4.040 124.643 120.570 0.055 0.000 2.339 28 I HA -0.046 4.126 4.170 0.003 0.000 0.245 28 I C 1.125 177.238 176.117 -0.005 0.000 1.096 28 I CA 0.969 62.285 61.300 0.026 0.000 1.408 28 I CB -0.342 37.652 38.000 -0.009 0.000 1.092 28 I HN 0.701 nan 8.210 nan 0.000 0.423 29 S N -0.914 114.775 115.700 -0.018 0.000 2.552 29 S HA 0.723 5.195 4.470 0.003 0.000 0.272 29 S C -1.158 173.433 174.600 -0.014 0.000 1.150 29 S CA -0.712 57.475 58.200 -0.022 0.000 0.849 29 S CB 1.467 64.642 63.200 -0.042 0.000 1.113 29 S HN -0.165 nan 8.310 nan 0.000 0.458 30 V N 1.160 121.069 119.914 -0.008 0.000 3.007 30 V HA 0.850 4.972 4.120 0.003 0.000 0.311 30 V C -0.521 175.574 176.094 0.001 0.000 1.120 30 V CA -0.722 61.578 62.300 0.000 0.000 0.980 30 V CB 2.193 34.022 31.823 0.009 0.000 1.033 30 V HN 0.979 nan 8.190 nan 0.000 0.429 31 S N 2.025 117.730 115.700 0.007 0.000 2.733 31 S HA 0.559 5.031 4.470 0.003 0.000 0.294 31 S C -0.877 173.739 174.600 0.026 0.000 1.149 31 S CA -0.511 57.695 58.200 0.010 0.000 1.034 31 S CB 1.641 64.841 63.200 0.000 0.000 1.015 31 S HN 0.778 nan 8.310 nan 0.000 0.486 32 Q N 1.395 121.216 119.800 0.034 0.000 2.345 32 Q HA 0.840 5.182 4.340 0.003 0.000 0.268 32 Q C -0.515 175.522 176.000 0.062 0.000 1.054 32 Q CA -0.616 55.220 55.803 0.055 0.000 0.835 32 Q CB 1.385 30.155 28.738 0.053 0.000 1.339 32 Q HN 0.721 nan 8.270 nan 0.000 0.447 33 R N 2.216 122.775 120.500 0.098 0.000 2.867 33 R HA 0.234 4.576 4.340 0.003 0.000 0.288 33 R C -1.268 175.152 176.300 0.200 0.000 1.360 33 R CA -0.627 55.541 56.100 0.113 0.000 1.042 33 R CB 0.279 30.633 30.300 0.090 0.000 1.287 33 R HN 0.795 nan 8.270 nan 0.000 0.404 34 E N 1.265 121.545 120.200 0.133 0.000 2.422 34 E HA 0.552 4.904 4.350 0.003 0.000 0.260 34 E C -0.144 176.547 176.600 0.151 0.000 1.108 34 E CA 0.478 56.920 56.400 0.070 0.000 0.943 34 E CB 0.429 30.116 29.700 -0.022 0.000 0.961 34 E HN 0.665 nan 8.360 nan 0.000 0.443 35 F N -1.928 118.059 119.950 0.062 0.000 2.645 35 F HA 0.337 4.866 4.527 0.003 0.000 0.310 35 F C -0.622 175.204 175.800 0.042 0.000 1.102 35 F CA -1.496 56.539 58.000 0.059 0.000 0.952 35 F CB 0.895 39.941 39.000 0.078 0.000 1.326 35 F HN 0.341 nan 8.300 nan 0.000 0.456 36 E N 2.329 122.577 120.200 0.080 0.000 2.344 36 E HA 0.190 4.542 4.350 0.003 0.000 0.270 36 E C -1.008 175.511 176.600 -0.134 0.000 1.021 36 E CA -0.521 55.853 56.400 -0.043 0.000 0.887 36 E CB 0.765 30.466 29.700 0.003 0.000 0.997 36 E HN 0.587 nan 8.360 nan 0.000 0.429 37 Q N 3.945 123.561 119.800 -0.307 0.000 2.243 37 Q HA 0.421 4.763 4.340 0.003 0.000 0.252 37 Q C -0.237 175.369 176.000 -0.656 0.000 0.909 37 Q CA -0.413 55.045 55.803 -0.574 0.000 0.922 37 Q CB 1.606 30.013 28.738 -0.552 0.000 1.215 37 Q HN 0.584 nan 8.270 nan 0.000 0.427 38 I N 2.094 122.178 120.570 -0.811 0.000 2.545 38 I HA 0.256 4.428 4.170 0.003 0.000 0.292 38 I C -1.272 174.420 176.117 -0.708 0.000 1.040 38 I CA -1.032 59.915 61.300 -0.588 0.000 1.068 38 I CB 1.499 39.347 38.000 -0.254 0.000 1.251 38 I HN 0.472 nan 8.210 nan 0.000 0.424 39 Y N 5.797 126.099 120.300 0.004 0.000 2.863 39 Y HA 0.368 4.921 4.550 0.003 0.000 0.348 39 Y C -1.806 174.117 175.900 0.037 0.000 1.028 39 Y CA -2.660 55.459 58.100 0.033 0.000 1.213 39 Y CB -0.308 38.166 38.460 0.022 0.000 1.120 39 Y HN 0.416 nan 8.280 nan 0.000 0.598 40 P HA -0.167 nan 4.420 nan 0.000 0.217 40 P C 0.220 177.475 177.300 -0.076 0.000 1.151 40 P CA 1.463 64.629 63.100 0.111 0.000 0.849 40 P CB 0.621 32.487 31.700 0.277 0.000 0.787 41 K N -3.863 116.439 120.400 -0.165 0.000 2.556 41 K HA 0.319 4.641 4.320 0.003 0.000 0.289 41 K C -2.291 174.171 176.600 -0.231 0.000 1.040 41 K CA -1.996 54.041 56.287 -0.417 0.000 0.894 41 K CB 0.672 32.459 32.500 -1.188 0.000 1.547 41 K HN -0.376 nan 8.250 nan 0.000 0.417 42 P HA -0.231 nan 4.420 nan 0.000 0.229 42 P C 0.627 177.987 177.300 0.100 0.000 0.941 42 P CA 1.603 64.674 63.100 -0.048 0.000 1.063 42 P CB -0.403 31.285 31.700 -0.019 0.000 0.648 43 G N -2.148 106.774 108.800 0.204 0.000 3.229 43 G HA2 0.003 3.965 3.960 0.003 0.000 0.214 43 G HA3 0.003 3.965 3.960 0.003 0.000 0.214 43 G C -0.544 174.607 174.900 0.418 0.000 1.256 43 G CA -0.189 45.072 45.100 0.269 0.000 1.042 43 G HN 0.178 nan 8.290 nan 0.000 0.497 44 W N -0.819 120.482 121.300 0.002 0.000 2.551 44 W HA 0.651 5.313 4.660 0.003 0.000 0.330 44 W C -0.452 176.074 176.519 0.012 0.000 1.063 44 W CA -1.227 56.095 57.345 -0.038 0.000 1.222 44 W CB 1.693 31.135 29.460 -0.030 0.000 1.349 44 W HN -0.148 nan 8.180 nan 0.000 0.536 45 V N 2.327 122.269 119.914 0.048 0.000 2.888 45 V HA 0.536 4.658 4.120 0.003 0.000 0.309 45 V C -0.536 175.453 176.094 -0.175 0.000 1.114 45 V CA -1.245 61.005 62.300 -0.083 0.000 0.940 45 V CB 2.099 33.822 31.823 -0.167 0.000 1.021 45 V HN 0.529 nan 8.190 nan 0.000 0.426 46 E N 1.368 121.420 120.200 -0.246 0.000 2.433 46 E HA 0.707 5.059 4.350 0.003 0.000 0.278 46 E C -1.838 174.666 176.600 -0.160 0.000 0.976 46 E CA -0.987 55.341 56.400 -0.120 0.000 0.793 46 E CB 2.920 32.610 29.700 -0.017 0.000 1.311 46 E HN 0.829 nan 8.360 nan 0.000 0.460 47 H N -0.446 118.595 119.070 -0.048 0.000 2.928 47 H HA 0.247 4.805 4.556 0.003 0.000 0.371 47 H C -1.407 173.924 175.328 0.004 0.000 1.186 47 H CA -0.820 55.241 56.048 0.021 0.000 1.134 47 H CB 1.516 31.340 29.762 0.103 0.000 1.824 47 H HN 0.298 nan 8.280 nan 0.000 0.554 48 D N 2.352 122.853 120.400 0.168 0.000 2.339 48 D HA 0.144 4.786 4.640 0.003 0.000 0.241 48 D C -1.694 174.617 176.300 0.018 0.000 1.183 48 D CA -2.403 51.644 54.000 0.078 0.000 0.859 48 D CB 1.182 42.035 40.800 0.088 0.000 1.067 48 D HN 0.178 nan 8.370 nan 0.000 0.484 49 P HA -0.202 nan 4.420 nan 0.000 0.218 49 P C 1.250 178.610 177.300 0.100 0.000 1.152 49 P CA 1.214 64.130 63.100 -0.306 0.000 0.857 49 P CB 0.134 31.408 31.700 -0.710 0.000 0.787 50 M N -1.580 118.127 119.600 0.179 0.000 2.562 50 M HA -0.024 4.458 4.480 0.003 0.000 0.257 50 M C 1.861 178.303 176.300 0.237 0.000 1.099 50 M CA 1.158 56.680 55.300 0.370 0.000 1.099 50 M CB -0.454 32.330 32.600 0.306 0.000 1.427 50 M HN -0.116 nan 8.290 nan 0.000 0.489 51 E N -0.122 120.153 120.200 0.126 0.000 2.276 51 E HA -0.021 4.331 4.350 0.003 0.000 0.193 51 E C 1.794 178.337 176.600 -0.094 0.000 0.983 51 E CA 0.488 56.911 56.400 0.038 0.000 0.861 51 E CB 0.278 30.026 29.700 0.081 0.000 0.817 51 E HN 0.447 nan 8.360 nan 0.000 0.485 52 I N 0.662 121.164 120.570 -0.112 0.000 2.113 52 I HA -0.301 3.871 4.170 0.003 0.000 0.238 52 I C 2.482 178.614 176.117 0.024 0.000 1.070 52 I CA 1.352 62.489 61.300 -0.272 0.000 1.332 52 I CB -0.976 36.965 38.000 -0.098 0.000 1.044 52 I HN 0.406 nan 8.210 nan 0.000 0.402 53 W N 2.316 123.635 121.300 0.031 0.000 2.274 53 W HA -0.412 4.250 4.660 0.003 0.000 0.333 53 W C 2.762 179.257 176.519 -0.040 0.000 1.290 53 W CA 1.885 59.254 57.345 0.040 0.000 1.208 53 W CB -0.193 29.373 29.460 0.176 0.000 1.155 53 W HN 0.204 nan 8.180 nan 0.000 0.462 54 A N 0.267 122.888 122.820 -0.331 0.000 1.869 54 A HA -0.326 3.996 4.320 0.003 0.000 0.218 54 A C 1.855 179.243 177.584 -0.326 0.000 1.203 54 A CA 3.138 54.871 52.037 -0.507 0.000 0.638 54 A CB -1.742 17.099 19.000 -0.265 0.000 0.831 54 A HN 0.464 nan 8.150 nan 0.000 0.450 55 T N -1.419 113.030 114.554 -0.174 0.000 2.737 55 T HA -0.196 4.156 4.350 0.003 0.000 0.269 55 T C 2.171 176.816 174.700 -0.090 0.000 1.040 55 T CA 1.988 64.029 62.100 -0.099 0.000 1.142 55 T CB -0.261 68.558 68.868 -0.082 0.000 0.861 55 T HN 0.528 nan 8.240 nan 0.000 0.456 56 Q N 0.997 120.744 119.800 -0.089 0.000 1.990 56 Q HA -0.040 4.302 4.340 0.003 0.000 0.200 56 Q C 2.542 178.506 176.000 -0.061 0.000 0.980 56 Q CA 2.190 57.981 55.803 -0.020 0.000 0.832 56 Q CB -0.843 27.951 28.738 0.094 0.000 0.897 56 Q HN 0.536 nan 8.270 nan 0.000 0.427 57 S N 0.197 115.777 115.700 -0.199 0.000 2.380 57 S HA -0.280 4.192 4.470 0.003 0.000 0.229 57 S C 2.025 176.517 174.600 -0.181 0.000 1.050 57 S CA 1.900 59.937 58.200 -0.272 0.000 1.100 57 S CB -1.195 61.581 63.200 -0.706 0.000 0.984 57 S HN 0.607 nan 8.310 nan 0.000 0.434 58 S N 0.906 116.478 115.700 -0.213 0.000 2.365 58 S HA -0.227 4.245 4.470 0.003 0.000 0.225 58 S C 1.995 176.551 174.600 -0.074 0.000 1.039 58 S CA 2.200 60.321 58.200 -0.132 0.000 1.033 58 S CB -1.140 61.986 63.200 -0.124 0.000 0.887 58 S HN 0.541 nan 8.310 nan 0.000 0.447 59 T N 1.415 115.935 114.554 -0.056 0.000 2.759 59 T HA -0.083 4.269 4.350 0.003 0.000 0.269 59 T C 1.648 176.335 174.700 -0.022 0.000 1.042 59 T CA 1.421 63.507 62.100 -0.023 0.000 1.140 59 T CB -0.662 68.209 68.868 0.003 0.000 0.864 59 T HN 0.356 nan 8.240 nan 0.000 0.455 60 L N 1.278 122.485 121.223 -0.027 0.000 1.943 60 L HA -0.044 4.298 4.340 0.003 0.000 0.215 60 L C 2.576 179.429 176.870 -0.029 0.000 1.074 60 L CA 1.767 56.594 54.840 -0.020 0.000 0.759 60 L CB -1.399 40.652 42.059 -0.013 0.000 0.888 60 L HN 0.142 nan 8.230 nan 0.000 0.433 61 V N 0.297 120.190 119.914 -0.036 0.000 2.220 61 V HA -0.396 3.726 4.120 0.003 0.000 0.250 61 V C 2.670 178.743 176.094 -0.034 0.000 1.056 61 V CA 2.282 64.560 62.300 -0.036 0.000 1.016 61 V CB -0.785 31.011 31.823 -0.045 0.000 0.639 61 V HN 0.677 nan 8.190 nan 0.000 0.446 62 E N -0.303 119.876 120.200 -0.035 0.000 2.169 62 E HA -0.267 4.085 4.350 0.003 0.000 0.202 62 E C 1.957 178.539 176.600 -0.029 0.000 1.016 62 E CA 2.343 58.725 56.400 -0.029 0.000 0.817 62 E CB -0.045 29.639 29.700 -0.026 0.000 0.736 62 E HN 0.608 nan 8.360 nan 0.000 0.462 63 V N 0.292 120.186 119.914 -0.032 0.000 2.283 63 V HA -0.229 3.894 4.120 0.003 0.000 0.243 63 V C 2.610 178.669 176.094 -0.057 0.000 1.039 63 V CA 1.331 63.607 62.300 -0.040 0.000 1.016 63 V CB -0.890 30.909 31.823 -0.040 0.000 0.650 63 V HN 0.233 nan 8.190 nan 0.000 0.449 64 L N 0.692 121.880 121.223 -0.059 0.000 1.997 64 L HA -0.278 4.064 4.340 0.003 0.000 0.216 64 L C 2.961 179.794 176.870 -0.061 0.000 1.074 64 L CA 2.127 56.925 54.840 -0.070 0.000 0.763 64 L CB -0.955 41.076 42.059 -0.046 0.000 0.890 64 L HN 0.435 nan 8.230 nan 0.000 0.434 65 A N 0.308 123.103 122.820 -0.042 0.000 1.873 65 A HA -0.310 4.013 4.320 0.003 0.000 0.218 65 A C 2.652 180.217 177.584 -0.033 0.000 1.193 65 A CA 3.021 55.038 52.037 -0.032 0.000 0.629 65 A CB -0.965 18.019 19.000 -0.027 0.000 0.826 65 A HN 0.385 nan 8.150 nan 0.000 0.447 66 K N -0.797 119.582 120.400 -0.035 0.000 2.074 66 K HA 0.055 4.377 4.320 0.003 0.000 0.209 66 K C 2.240 178.818 176.600 -0.037 0.000 1.048 66 K CA 2.360 58.628 56.287 -0.031 0.000 0.926 66 K CB -1.294 31.189 32.500 -0.028 0.000 0.713 66 K HN 1.098 nan 8.250 nan 0.000 0.444 67 A N -0.822 121.962 122.820 -0.060 0.000 2.147 67 A HA 0.401 4.723 4.320 0.003 0.000 0.211 67 A C 1.258 178.804 177.584 -0.062 0.000 1.160 67 A CA 1.579 53.570 52.037 -0.076 0.000 0.781 67 A CB -0.534 18.383 19.000 -0.139 0.000 0.842 67 A HN 1.658 nan 8.150 nan 0.000 0.475 68 D N -1.241 119.129 120.400 -0.051 0.000 3.092 68 D HA -0.026 4.616 4.640 0.003 0.000 0.253 68 D C -0.441 175.846 176.300 -0.022 0.000 1.063 68 D CA 0.925 54.911 54.000 -0.024 0.000 0.886 68 D CB -2.300 38.498 40.800 -0.002 0.000 1.021 68 D HN 0.443 nan 8.370 nan 0.000 0.425 69 I N 0.288 120.832 120.570 -0.043 0.000 2.608 69 I HA 0.722 4.894 4.170 0.003 0.000 0.295 69 I C 0.221 176.340 176.117 0.004 0.000 1.049 69 I CA -0.610 60.671 61.300 -0.032 0.000 1.063 69 I CB 2.304 40.201 38.000 -0.171 0.000 1.248 69 I HN 0.422 nan 8.210 nan 0.000 0.424 70 S N 3.022 118.751 115.700 0.048 0.000 2.503 70 S HA 0.652 5.124 4.470 0.003 0.000 0.301 70 S C 1.283 175.916 174.600 0.055 0.000 1.087 70 S CA 0.118 58.343 58.200 0.042 0.000 1.042 70 S CB 1.426 64.637 63.200 0.018 0.000 1.043 70 S HN 0.868 nan 8.310 nan 0.000 0.489 71 S N 2.927 118.648 115.700 0.035 0.000 2.409 71 S HA -0.254 4.218 4.470 0.003 0.000 0.237 71 S C 1.685 176.311 174.600 0.042 0.000 1.060 71 S CA 3.077 61.296 58.200 0.032 0.000 1.052 71 S CB -1.960 61.252 63.200 0.020 0.000 0.871 71 S HN 1.034 nan 8.310 nan 0.000 0.465 72 D N 1.015 121.441 120.400 0.043 0.000 2.106 72 D HA -0.201 4.441 4.640 0.003 0.000 0.191 72 D C 2.013 178.347 176.300 0.057 0.000 0.997 72 D CA 1.834 55.858 54.000 0.041 0.000 0.834 72 D CB -0.954 39.868 40.800 0.036 0.000 0.956 72 D HN 0.906 nan 8.370 nan 0.000 0.448 73 Q N -0.370 119.489 119.800 0.099 0.000 2.451 73 Q HA 0.185 4.527 4.340 0.003 0.000 0.206 73 Q C 0.905 177.018 176.000 0.188 0.000 0.947 73 Q CA 0.115 56.001 55.803 0.139 0.000 0.937 73 Q CB -0.453 28.427 28.738 0.236 0.000 1.025 73 Q HN 0.809 nan 8.270 nan 0.000 0.511 74 I N -1.640 119.027 120.570 0.162 0.000 2.337 74 I HA 0.425 4.597 4.170 0.003 0.000 0.291 74 I C 0.943 177.086 176.117 0.043 0.000 1.046 74 I CA -0.400 60.979 61.300 0.131 0.000 1.324 74 I CB 1.199 39.243 38.000 0.075 0.000 1.409 74 I HN -0.078 nan 8.210 nan 0.000 0.494 75 A N 5.045 127.857 122.820 -0.013 0.000 1.845 75 A HA 0.455 4.777 4.320 0.003 0.000 0.215 75 A C 1.403 178.962 177.584 -0.042 0.000 1.195 75 A CA 1.664 53.689 52.037 -0.021 0.000 0.616 75 A CB -0.630 18.374 19.000 0.006 0.000 0.832 75 A HN 1.138 nan 8.150 nan 0.000 0.443 76 A N -2.443 120.316 122.820 -0.101 0.000 2.534 76 A HA 0.731 5.053 4.320 0.003 0.000 0.300 76 A C -1.439 176.125 177.584 -0.033 0.000 1.223 76 A CA -0.406 51.603 52.037 -0.046 0.000 0.666 76 A CB 0.497 19.482 19.000 -0.024 0.000 1.316 76 A HN 0.406 nan 8.150 nan 0.000 0.468 77 I N -0.001 120.574 120.570 0.009 0.000 2.499 77 I HA 0.569 4.741 4.170 0.003 0.000 0.288 77 I C 0.334 176.482 176.117 0.051 0.000 1.048 77 I CA 0.036 61.350 61.300 0.023 0.000 1.062 77 I CB 2.173 40.189 38.000 0.027 0.000 1.238 77 I HN 0.845 nan 8.210 nan 0.000 0.426 78 G N 6.915 115.743 108.800 0.047 0.000 2.371 78 G HA2 0.757 4.720 3.960 0.003 0.000 0.326 78 G HA3 0.757 4.720 3.960 0.003 0.000 0.326 78 G C -1.009 173.907 174.900 0.027 0.000 1.127 78 G CA -0.376 44.758 45.100 0.057 0.000 0.885 78 G HN 0.481 nan 8.290 nan 0.000 0.477 79 I N 1.543 122.118 120.570 0.007 0.000 2.478 79 I HA 0.349 4.522 4.170 0.003 0.000 0.287 79 I C -0.326 175.767 176.117 -0.040 0.000 1.042 79 I CA -0.590 60.696 61.300 -0.024 0.000 1.067 79 I CB 2.517 40.485 38.000 -0.053 0.000 1.233 79 I HN 0.556 nan 8.210 nan 0.000 0.431 80 T N 2.442 116.978 114.554 -0.029 0.000 2.841 80 T HA 0.696 5.048 4.350 0.003 0.000 0.283 80 T C -0.687 173.994 174.700 -0.031 0.000 1.000 80 T CA -0.949 61.129 62.100 -0.037 0.000 0.977 80 T CB 1.793 70.644 68.868 -0.028 0.000 0.979 80 T HN 0.694 nan 8.240 nan 0.000 0.446 81 N N 0.658 119.329 118.700 -0.049 0.000 2.902 81 N HA 0.445 5.187 4.740 0.003 0.000 0.268 81 N C -1.309 174.168 175.510 -0.055 0.000 1.450 81 N CA -1.418 51.611 53.050 -0.036 0.000 0.819 81 N CB 0.944 39.406 38.487 -0.043 0.000 1.540 81 N HN 0.709 nan 8.380 nan 0.000 0.545 82 Q N 0.098 119.884 119.800 -0.023 0.000 2.332 82 Q HA 0.403 4.745 4.340 0.003 0.000 0.263 82 Q C -0.540 175.417 176.000 -0.073 0.000 0.979 82 Q CA -0.422 55.356 55.803 -0.043 0.000 0.885 82 Q CB 0.868 29.682 28.738 0.127 0.000 1.218 82 Q HN 0.384 nan 8.270 nan 0.000 0.405 83 R N 1.263 121.645 120.500 -0.195 0.000 2.652 83 R HA 0.087 4.429 4.340 0.003 0.000 0.271 83 R C 0.204 176.509 176.300 0.008 0.000 1.129 83 R CA -0.059 55.961 56.100 -0.133 0.000 1.200 83 R CB 0.234 30.408 30.300 -0.210 0.000 1.146 83 R HN 0.888 nan 8.270 nan 0.000 0.581 84 E N -1.624 118.591 120.200 0.025 0.000 5.289 84 E HA -0.329 4.023 4.350 0.003 0.000 0.167 84 E C 0.035 176.721 176.600 0.143 0.000 1.276 84 E CA 2.263 58.723 56.400 0.101 0.000 2.067 84 E CB -1.568 28.156 29.700 0.040 0.000 1.871 84 E HN 0.731 nan 8.360 nan 0.000 0.359 85 T N 1.097 115.759 114.554 0.181 0.000 2.758 85 T HA 0.171 4.524 4.350 0.003 0.000 0.281 85 T C 0.120 174.821 174.700 0.001 0.000 0.963 85 T CA 0.537 62.700 62.100 0.104 0.000 1.201 85 T CB 0.347 69.283 68.868 0.114 0.000 0.906 85 T HN 0.158 nan 8.240 nan 0.000 0.528 86 T N 6.500 121.051 114.554 -0.005 0.000 2.897 86 T HA 0.562 4.914 4.350 0.003 0.000 0.294 86 T C 0.105 174.735 174.700 -0.118 0.000 1.004 86 T CA -0.352 61.731 62.100 -0.028 0.000 1.106 86 T CB 0.172 69.085 68.868 0.075 0.000 0.949 86 T HN 0.653 nan 8.240 nan 0.000 0.520 87 I N 2.017 122.490 120.570 -0.162 0.000 2.802 87 I HA 0.537 4.709 4.170 0.003 0.000 0.298 87 I C -1.083 175.085 176.117 0.085 0.000 1.176 87 I CA -1.177 60.045 61.300 -0.130 0.000 1.025 87 I CB 2.515 40.318 38.000 -0.328 0.000 1.243 87 I HN 0.248 nan 8.210 nan 0.000 0.424 88 V N 3.716 123.727 119.914 0.161 0.000 2.577 88 V HA 0.526 4.649 4.120 0.003 0.000 0.303 88 V C -1.538 174.706 176.094 0.249 0.000 1.042 88 V CA -0.427 61.964 62.300 0.152 0.000 0.872 88 V CB 1.743 33.618 31.823 0.087 0.000 0.998 88 V HN 0.866 nan 8.190 nan 0.000 0.423 89 W N 1.891 123.124 121.300 -0.111 0.000 3.127 89 W HA 0.737 5.399 4.660 0.003 0.000 0.330 89 W C -0.562 175.926 176.519 -0.053 0.000 1.187 89 W CA -0.866 56.421 57.345 -0.097 0.000 1.198 89 W CB 0.782 30.169 29.460 -0.123 0.000 1.408 89 W HN 0.481 nan 8.180 nan 0.000 0.529 90 E N 2.874 123.164 120.200 0.150 0.000 2.465 90 E HA -0.100 4.252 4.350 0.003 0.000 0.260 90 E C 1.123 177.818 176.600 0.159 0.000 0.980 90 E CA 0.169 56.622 56.400 0.089 0.000 0.927 90 E CB 1.401 31.183 29.700 0.136 0.000 0.934 90 E HN 0.606 nan 8.360 nan 0.000 0.459 91 K N 3.468 123.907 120.400 0.066 0.000 1.985 91 K HA -0.245 4.077 4.320 0.003 0.000 0.210 91 K C 2.270 179.059 176.600 0.314 0.000 1.047 91 K CA 1.845 58.246 56.287 0.189 0.000 0.932 91 K CB -0.085 32.452 32.500 0.062 0.000 0.716 91 K HN 0.570 nan 8.250 nan 0.000 0.439 92 E N 0.439 120.751 120.200 0.186 0.000 2.021 92 E HA -0.261 4.091 4.350 0.003 0.000 0.200 92 E C 1.894 178.617 176.600 0.205 0.000 1.015 92 E CA 2.613 59.108 56.400 0.158 0.000 0.824 92 E CB -1.943 nan 29.700 nan 0.000 0.762 92 E HN 0.745 nan 8.360 nan 0.000 0.454 93 T N -3.560 111.125 114.554 0.219 0.000 2.708 93 T HA 0.244 4.596 4.350 0.003 0.000 0.266 93 T C 2.024 176.910 174.700 0.310 0.000 1.037 93 T CA 1.880 64.114 62.100 0.222 0.000 1.146 93 T CB -0.541 68.439 68.868 0.186 0.000 0.865 93 T HN 1.812 nan 8.240 nan 0.000 0.435 94 G N 1.774 110.846 108.800 0.452 0.000 2.204 94 G HA2 -0.221 3.741 3.960 0.003 0.000 0.244 94 G HA3 -0.221 3.741 3.960 0.003 0.000 0.244 94 G C -0.209 174.900 174.900 0.348 0.000 1.062 94 G CA 0.250 45.663 45.100 0.522 0.000 0.798 94 G HN 1.009 nan 8.290 nan 0.000 0.496 95 K N 0.055 120.657 120.400 0.337 0.000 2.471 95 K HA 0.690 5.012 4.320 0.003 0.000 0.252 95 K C -2.862 173.877 176.600 0.231 0.000 0.938 95 K CA -2.344 54.099 56.287 0.261 0.000 0.796 95 K CB 2.819 35.438 32.500 0.198 0.000 1.161 95 K HN -0.042 nan 8.250 nan 0.000 0.425 96 P HA 0.007 nan 4.420 nan 0.000 0.266 96 P C 0.248 177.617 177.300 0.114 0.000 1.195 96 P CA -0.145 62.995 63.100 0.066 0.000 0.768 96 P CB 0.339 31.996 31.700 -0.070 0.000 0.838 97 I N -0.834 119.819 120.570 0.139 0.000 3.904 97 I HA 0.438 4.610 4.170 0.003 0.000 0.333 97 I C -0.619 175.632 176.117 0.224 0.000 1.361 97 I CA 0.011 61.398 61.300 0.145 0.000 1.116 97 I CB -0.127 37.949 38.000 0.127 0.000 1.028 97 I HN 0.086 nan 8.210 nan 0.000 0.398 98 Y N 0.356 120.684 120.300 0.047 0.000 2.705 98 Y HA 0.219 4.771 4.550 0.004 0.000 0.367 98 Y C -0.713 175.184 175.900 -0.006 0.000 1.211 98 Y CA -1.533 56.600 58.100 0.056 0.000 1.375 98 Y CB 0.283 38.812 38.460 0.115 0.000 1.404 98 Y HN 0.060 nan 8.280 nan 0.000 0.514 99 N N 1.762 120.801 118.700 0.564 0.000 2.239 99 N HA 0.299 5.041 4.740 0.003 0.000 0.225 99 N C -0.376 175.180 175.510 0.076 0.000 1.283 99 N CA 1.114 54.329 53.050 0.275 0.000 0.868 99 N CB 0.493 39.193 38.487 0.355 0.000 1.098 99 N HN 0.740 nan 8.380 nan 0.000 0.436 100 A N 1.965 124.760 122.820 -0.041 0.000 2.354 100 A HA 0.331 4.653 4.320 0.003 0.000 0.281 100 A C 0.520 178.037 177.584 -0.112 0.000 1.174 100 A CA -0.438 51.526 52.037 -0.122 0.000 0.828 100 A CB -0.179 18.735 19.000 -0.142 0.000 1.099 100 A HN 0.573 nan 8.150 nan 0.000 0.516 101 I N 3.785 124.233 120.570 -0.203 0.000 2.416 101 I HA 0.119 4.291 4.170 0.003 0.000 0.288 101 I C 0.130 176.164 176.117 -0.138 0.000 1.051 101 I CA -0.247 60.901 61.300 -0.254 0.000 1.375 101 I CB 1.010 38.771 38.000 -0.398 0.000 1.407 101 I HN 0.330 nan 8.210 nan 0.000 0.516 102 V N 6.370 126.204 119.914 -0.133 0.000 2.953 102 V HA 0.031 4.153 4.120 0.003 0.000 0.304 102 V C 1.236 177.252 176.094 -0.130 0.000 1.073 102 V CA -0.485 61.751 62.300 -0.107 0.000 1.064 102 V CB 1.107 32.857 31.823 -0.121 0.000 1.047 102 V HN 0.918 nan 8.190 nan 0.000 0.478 103 W N 0.909 122.216 121.300 0.012 0.000 2.363 103 W HA -0.159 4.503 4.660 0.003 0.000 0.296 103 W C 1.456 177.894 176.519 -0.134 0.000 1.212 103 W CA 1.154 58.529 57.345 0.049 0.000 1.260 103 W CB -0.886 28.715 29.460 0.234 0.000 1.131 103 W HN 0.658 nan 8.180 nan 0.000 0.530 104 Q N 0.942 120.287 119.800 -0.759 0.000 2.119 104 Q HA -0.098 4.244 4.340 0.003 0.000 0.201 104 Q C 1.482 177.182 176.000 -0.500 0.000 0.972 104 Q CA 1.091 56.404 55.803 -0.818 0.000 0.847 104 Q CB -0.529 27.685 28.738 -0.873 0.000 0.903 104 Q HN 0.151 nan 8.270 nan 0.000 0.433 105 C N 3.119 122.185 119.300 -0.391 0.000 2.250 105 C HA -0.071 4.391 4.460 0.003 0.000 0.405 105 C C 1.429 176.210 174.990 -0.349 0.000 1.516 105 C CA -0.272 58.540 59.018 -0.344 0.000 1.412 105 C CB -0.540 26.962 27.740 -0.396 0.000 2.534 105 C HN 0.320 nan 8.230 nan 0.000 0.621 106 R N 4.536 124.878 120.500 -0.262 0.000 2.323 106 R HA -0.041 4.301 4.340 0.003 0.000 0.198 106 R C 2.383 178.533 176.300 -0.251 0.000 0.988 106 R CA 0.412 56.400 56.100 -0.187 0.000 1.041 106 R CB -0.571 29.706 30.300 -0.037 0.000 0.926 106 R HN 0.866 nan 8.270 nan 0.000 0.476 107 R N 1.038 121.172 120.500 -0.611 0.000 2.083 107 R HA -0.101 4.242 4.340 0.003 0.000 0.237 107 R C 0.608 176.686 176.300 -0.371 0.000 1.137 107 R CA 2.045 57.713 56.100 -0.720 0.000 0.951 107 R CB -1.116 28.146 30.300 -1.730 0.000 0.851 107 R HN 0.063 nan 8.270 nan 0.000 0.434 108 T N -1.298 113.038 114.554 -0.362 0.000 3.609 108 T HA 0.457 4.809 4.350 0.003 0.000 0.245 108 T C 1.405 176.065 174.700 -0.066 0.000 0.980 108 T CA 0.246 62.266 62.100 -0.133 0.000 0.940 108 T CB 0.502 69.297 68.868 -0.121 0.000 1.105 108 T HN 0.386 nan 8.240 nan 0.000 0.627 109 A N 2.144 124.934 122.820 -0.050 0.000 1.897 109 A HA -0.047 4.275 4.320 0.003 0.000 0.215 109 A C 2.314 179.888 177.584 -0.018 0.000 1.181 109 A CA 1.026 53.040 52.037 -0.038 0.000 0.620 109 A CB -0.261 18.745 19.000 0.009 0.000 0.821 109 A HN 0.606 nan 8.150 nan 0.000 0.443 110 E N 0.954 121.152 120.200 -0.002 0.000 2.047 110 E HA -0.142 4.210 4.350 0.003 0.000 0.191 110 E C 1.689 178.089 176.600 -0.334 0.000 0.987 110 E CA 1.246 57.591 56.400 -0.091 0.000 0.799 110 E CB -1.024 28.662 29.700 -0.024 0.000 0.752 110 E HN 0.645 nan 8.360 nan 0.000 0.449 111 I N 1.170 121.600 120.570 -0.234 0.000 2.145 111 I HA -0.378 3.794 4.170 0.003 0.000 0.244 111 I C 2.174 178.208 176.117 -0.138 0.000 1.075 111 I CA 1.589 62.748 61.300 -0.234 0.000 1.332 111 I CB -0.536 37.459 38.000 -0.008 0.000 1.033 111 I HN 0.153 nan 8.210 nan 0.000 0.410 112 C N 0.467 119.737 119.300 -0.050 0.000 2.413 112 C HA -0.131 4.331 4.460 0.003 0.000 0.277 112 C C 2.609 177.613 174.990 0.022 0.000 1.265 112 C CA 0.406 59.433 59.018 0.015 0.000 1.752 112 C CB -1.157 26.604 27.740 0.035 0.000 1.998 112 C HN 0.498 nan 8.230 nan 0.000 0.489 113 E N 0.451 120.634 120.200 -0.029 0.000 2.209 113 E HA -0.176 4.176 4.350 0.003 0.000 0.196 113 E C 1.606 178.291 176.600 0.142 0.000 0.993 113 E CA 1.351 57.776 56.400 0.041 0.000 0.819 113 E CB -0.493 29.226 29.700 0.031 0.000 0.745 113 E HN 0.795 nan 8.360 nan 0.000 0.477 114 H N 0.359 119.480 119.070 0.084 0.000 2.268 114 H HA 0.040 4.598 4.556 0.003 0.000 0.304 114 H C 2.462 177.826 175.328 0.060 0.000 1.064 114 H CA 0.674 56.763 56.048 0.069 0.000 1.316 114 H CB -0.115 29.685 29.762 0.062 0.000 1.386 114 H HN -0.006 nan 8.280 nan 0.000 0.496 115 L N 0.984 122.341 121.223 0.223 0.000 2.113 115 L HA -0.334 4.008 4.340 0.003 0.000 0.221 115 L C 2.366 179.304 176.870 0.114 0.000 1.084 115 L CA 1.520 56.441 54.840 0.135 0.000 0.787 115 L CB -0.399 41.724 42.059 0.106 0.000 0.893 115 L HN 0.351 nan 8.230 nan 0.000 0.440 116 K N -0.734 119.738 120.400 0.120 0.000 2.025 116 K HA -0.160 4.162 4.320 0.003 0.000 0.207 116 K C 2.217 178.878 176.600 0.103 0.000 1.049 116 K CA 0.950 57.301 56.287 0.106 0.000 0.933 116 K CB -0.216 32.351 32.500 0.111 0.000 0.714 116 K HN 0.250 nan 8.250 nan 0.000 0.438 117 R N 1.015 121.589 120.500 0.124 0.000 2.127 117 R HA -0.149 4.193 4.340 0.003 0.000 0.238 117 R C 1.494 177.838 176.300 0.073 0.000 1.134 117 R CA 1.581 57.746 56.100 0.108 0.000 0.975 117 R CB -0.030 30.357 30.300 0.144 0.000 0.865 117 R HN 0.220 nan 8.270 nan 0.000 0.447 118 D N -1.556 118.888 120.400 0.073 0.000 2.085 118 D HA -0.041 4.601 4.640 0.003 0.000 0.199 118 D C 1.155 177.476 176.300 0.036 0.000 0.981 118 D CA 1.817 55.841 54.000 0.041 0.000 0.834 118 D CB -0.011 40.808 40.800 0.031 0.000 0.992 118 D HN 0.465 nan 8.370 nan 0.000 0.457 119 G N -0.446 108.383 108.800 0.049 0.000 2.161 119 G HA2 -0.145 3.817 3.960 0.003 0.000 0.140 119 G HA3 -0.145 3.817 3.960 0.003 0.000 0.140 119 G C 0.762 175.698 174.900 0.061 0.000 1.040 119 G CA 0.072 45.202 45.100 0.051 0.000 0.735 119 G HN 0.254 nan 8.290 nan 0.000 0.496 120 L N 0.013 121.276 121.223 0.066 0.000 2.552 120 L HA 0.242 4.584 4.340 0.003 0.000 0.227 120 L C 2.804 179.758 176.870 0.140 0.000 1.146 120 L CA 1.277 56.177 54.840 0.099 0.000 0.858 120 L CB -1.028 41.073 42.059 0.069 0.000 0.969 120 L HN 0.441 nan 8.230 nan 0.000 0.451 121 E N 1.250 121.509 120.200 0.097 0.000 2.048 121 E HA -0.322 4.030 4.350 0.003 0.000 0.202 121 E C 1.798 178.441 176.600 0.072 0.000 1.021 121 E CA 2.189 58.635 56.400 0.076 0.000 0.825 121 E CB -0.694 29.044 29.700 0.063 0.000 0.756 121 E HN 0.495 nan 8.360 nan 0.000 0.454 122 D N -1.378 119.069 120.400 0.079 0.000 2.104 122 D HA -0.113 4.529 4.640 0.003 0.000 0.194 122 D C 1.908 178.252 176.300 0.074 0.000 0.994 122 D CA 1.609 55.646 54.000 0.062 0.000 0.830 122 D CB -0.387 40.446 40.800 0.055 0.000 0.959 122 D HN 0.584 nan 8.370 nan 0.000 0.452 123 Y N 1.838 122.135 120.300 -0.004 0.000 2.070 123 Y HA -0.212 4.340 4.550 0.003 0.000 0.280 123 Y C 2.375 178.269 175.900 -0.009 0.000 1.148 123 Y CA 1.496 59.591 58.100 -0.007 0.000 1.125 123 Y CB -0.499 37.959 38.460 -0.003 0.000 0.975 123 Y HN -0.102 nan 8.280 nan 0.000 0.492 124 I N 0.317 121.014 120.570 0.212 0.000 2.113 124 I HA -0.435 3.737 4.170 0.003 0.000 0.242 124 I C 2.878 178.950 176.117 -0.075 0.000 1.064 124 I CA 1.922 63.273 61.300 0.084 0.000 1.320 124 I CB -1.221 36.851 38.000 0.121 0.000 1.028 124 I HN 0.338 nan 8.210 nan 0.000 0.406 125 R N 0.855 121.320 120.500 -0.058 0.000 2.097 125 R HA -0.195 4.147 4.340 0.003 0.000 0.236 125 R C 2.288 178.526 176.300 -0.103 0.000 1.135 125 R CA 2.297 58.346 56.100 -0.085 0.000 0.934 125 R CB -1.854 28.413 30.300 -0.054 0.000 0.846 125 R HN 0.399 nan 8.270 nan 0.000 0.431 126 S N 0.961 116.592 115.700 -0.116 0.000 2.387 126 S HA -0.165 4.308 4.470 0.003 0.000 0.230 126 S C 1.591 176.136 174.600 -0.091 0.000 1.035 126 S CA 1.573 59.700 58.200 -0.121 0.000 1.014 126 S CB -0.188 62.912 63.200 -0.167 0.000 0.836 126 S HN 0.796 nan 8.310 nan 0.000 0.466 127 N N -0.049 118.508 118.700 -0.239 0.000 2.407 127 N HA 0.009 4.751 4.740 0.003 0.000 0.182 127 N C 1.722 177.192 175.510 -0.066 0.000 1.079 127 N CA 1.262 54.238 53.050 -0.122 0.000 0.882 127 N CB -0.276 38.001 38.487 -0.350 0.000 1.106 127 N HN 0.574 nan 8.380 nan 0.000 0.461 128 T N -2.407 112.076 114.554 -0.120 0.000 3.009 128 T HA 0.250 4.602 4.350 0.003 0.000 0.258 128 T C 1.629 176.243 174.700 -0.144 0.000 1.063 128 T CA 1.183 63.222 62.100 -0.101 0.000 1.139 128 T CB 0.082 68.870 68.868 -0.134 0.000 0.890 128 T HN 0.273 nan 8.240 nan 0.000 0.471 129 G N 1.149 109.859 108.800 -0.150 0.000 2.176 129 G HA2 -0.193 3.769 3.960 0.003 0.000 0.253 129 G HA3 -0.193 3.769 3.960 0.003 0.000 0.253 129 G C 0.110 174.903 174.900 -0.178 0.000 0.979 129 G CA 0.333 45.343 45.100 -0.149 0.000 0.641 129 G HN 0.577 nan 8.290 nan 0.000 0.530 130 L N -0.584 120.478 121.223 -0.269 0.000 2.642 130 L HA 0.769 5.111 4.340 0.003 0.000 0.229 130 L C 0.765 177.462 176.870 -0.288 0.000 1.179 130 L CA -0.688 53.894 54.840 -0.430 0.000 0.834 130 L CB 1.029 42.602 42.059 -0.809 0.000 1.515 130 L HN 0.004 nan 8.230 nan 0.000 0.512 131 V N 0.504 120.257 119.914 -0.269 0.000 2.888 131 V HA 0.282 4.405 4.120 0.003 0.000 0.309 131 V C -0.006 176.103 176.094 0.025 0.000 1.114 131 V CA -0.734 61.461 62.300 -0.176 0.000 0.940 131 V CB 2.511 34.045 31.823 -0.480 0.000 1.021 131 V HN 0.386 nan 8.190 nan 0.000 0.426 132 I N 3.785 124.372 120.570 0.029 0.000 2.818 132 I HA 0.170 4.342 4.170 0.003 0.000 0.285 132 I C -0.082 176.113 176.117 0.131 0.000 1.160 132 I CA 1.200 62.560 61.300 0.100 0.000 1.370 132 I CB -0.727 37.321 38.000 0.080 0.000 1.440 132 I HN 0.663 nan 8.210 nan 0.000 0.555 133 D N 8.868 129.395 120.400 0.212 0.000 2.769 133 D HA 0.203 4.845 4.640 0.003 0.000 0.219 133 D C -2.386 173.983 176.300 0.115 0.000 1.245 133 D CA -1.119 52.982 54.000 0.168 0.000 0.801 133 D CB 3.278 44.209 40.800 0.218 0.000 1.598 133 D HN 0.054 nan 8.370 nan 0.000 0.485 134 P HA -0.101 nan 4.420 nan 0.000 0.236 134 P C 1.172 178.451 177.300 -0.036 0.000 1.172 134 P CA 0.427 63.514 63.100 -0.022 0.000 0.759 134 P CB -0.108 31.535 31.700 -0.095 0.000 0.843 135 Y N 1.331 121.466 120.300 -0.275 0.000 2.114 135 Y HA -0.110 4.442 4.550 0.003 0.000 0.284 135 Y C 0.777 176.409 175.900 -0.447 0.000 1.143 135 Y CA 0.316 58.149 58.100 -0.444 0.000 1.135 135 Y CB -1.202 36.889 38.460 -0.615 0.000 0.980 135 Y HN -0.210 nan 8.280 nan 0.000 0.499 136 F N -0.682 119.309 119.950 0.068 0.000 2.378 136 F HA 0.329 4.858 4.527 0.003 0.000 0.325 136 F C 1.960 177.769 175.800 0.016 0.000 1.097 136 F CA -0.107 57.857 58.000 -0.060 0.000 1.079 136 F CB 0.129 39.061 39.000 -0.114 0.000 1.240 136 F HN -0.358 nan 8.300 nan 0.000 0.519 137 S N 1.156 117.013 115.700 0.262 0.000 2.400 137 S HA -0.242 4.230 4.470 0.003 0.000 0.234 137 S C 2.231 176.923 174.600 0.153 0.000 1.049 137 S CA 1.742 60.073 58.200 0.218 0.000 1.039 137 S CB -0.870 62.505 63.200 0.292 0.000 0.856 137 S HN 0.986 nan 8.310 nan 0.000 0.465 138 G N 1.556 110.432 108.800 0.126 0.000 2.639 138 G HA2 -0.319 3.643 3.960 0.003 0.000 0.216 138 G HA3 -0.319 3.643 3.960 0.003 0.000 0.216 138 G C 1.647 176.579 174.900 0.054 0.000 1.267 138 G CA 2.149 47.283 45.100 0.057 0.000 0.801 138 G HN 0.634 nan 8.290 nan 0.000 0.592 139 T N 0.229 114.828 114.554 0.075 0.000 2.737 139 T HA -0.164 4.188 4.350 0.003 0.000 0.269 139 T C 2.125 176.863 174.700 0.063 0.000 1.040 139 T CA 1.874 64.016 62.100 0.070 0.000 1.142 139 T CB -0.354 68.550 68.868 0.060 0.000 0.861 139 T HN 0.469 nan 8.240 nan 0.000 0.456 140 K N 0.997 121.412 120.400 0.024 0.000 1.987 140 K HA -0.049 4.273 4.320 0.003 0.000 0.216 140 K C 2.421 179.058 176.600 0.062 0.000 1.051 140 K CA 1.469 57.741 56.287 -0.026 0.000 0.942 140 K CB -1.097 31.353 32.500 -0.083 0.000 0.722 140 K HN 0.155 nan 8.250 nan 0.000 0.444 141 V N 2.089 122.064 119.914 0.102 0.000 2.233 141 V HA -0.375 3.747 4.120 0.003 0.000 0.252 141 V C 2.532 178.681 176.094 0.092 0.000 1.063 141 V CA 2.362 64.726 62.300 0.106 0.000 1.032 141 V CB -0.543 31.285 31.823 0.007 0.000 0.645 141 V HN 0.424 nan 8.190 nan 0.000 0.446 142 K N -1.222 119.224 120.400 0.076 0.000 2.020 142 K HA -0.305 4.017 4.320 0.003 0.000 0.212 142 K C 2.007 178.700 176.600 0.154 0.000 1.050 142 K CA 2.494 58.834 56.287 0.089 0.000 0.929 142 K CB -0.550 31.999 32.500 0.081 0.000 0.714 142 K HN 0.551 nan 8.250 nan 0.000 0.443 143 W N 1.563 122.850 121.300 -0.021 0.000 2.301 143 W HA -0.280 4.382 4.660 0.003 0.000 0.325 143 W C 1.709 178.218 176.519 -0.016 0.000 1.250 143 W CA 2.320 59.635 57.345 -0.050 0.000 1.261 143 W CB -0.308 29.020 29.460 -0.220 0.000 1.157 143 W HN 0.091 nan 8.180 nan 0.000 0.473 144 I N 0.505 121.302 120.570 0.378 0.000 2.113 144 I HA -0.415 3.757 4.170 0.003 0.000 0.242 144 I C 2.327 178.528 176.117 0.140 0.000 1.064 144 I CA 2.084 63.534 61.300 0.251 0.000 1.320 144 I CB -1.062 37.036 38.000 0.164 0.000 1.028 144 I HN 0.148 nan 8.210 nan 0.000 0.406 145 L N -0.132 121.150 121.223 0.098 0.000 2.056 145 L HA -0.195 4.147 4.340 0.003 0.000 0.207 145 L C 1.970 178.853 176.870 0.022 0.000 1.078 145 L CA 1.154 56.026 54.840 0.052 0.000 0.749 145 L CB -0.750 41.323 42.059 0.023 0.000 0.901 145 L HN 0.152 nan 8.230 nan 0.000 0.433 146 D N -0.809 119.607 120.400 0.026 0.000 2.309 146 D HA -0.145 4.497 4.640 0.003 0.000 0.212 146 D C 1.353 177.544 176.300 -0.180 0.000 0.968 146 D CA 1.166 55.143 54.000 -0.039 0.000 0.882 146 D CB -0.043 40.763 40.800 0.010 0.000 0.918 146 D HN 0.424 nan 8.370 nan 0.000 0.503 147 H N -1.833 117.061 119.070 -0.293 0.000 2.784 147 H HA 0.362 4.920 4.556 0.003 0.000 0.273 147 H C -0.541 174.721 175.328 -0.110 0.000 1.112 147 H CA -0.190 55.668 56.048 -0.317 0.000 1.162 147 H CB 0.794 30.161 29.762 -0.658 0.000 1.586 147 H HN -0.172 nan 8.280 nan 0.000 0.548 148 V N 0.930 120.863 119.914 0.033 0.000 2.483 148 V HA 0.343 4.465 4.120 0.003 0.000 0.297 148 V C 1.127 177.221 176.094 -0.000 0.000 1.027 148 V CA 0.107 62.433 62.300 0.043 0.000 0.855 148 V CB 1.251 33.127 31.823 0.088 0.000 0.995 148 V HN 0.588 nan 8.190 nan 0.000 0.424 149 E N 4.113 124.307 120.200 -0.009 0.000 2.028 149 E HA -0.196 4.156 4.350 0.003 0.000 0.217 149 E C 1.454 178.047 176.600 -0.012 0.000 1.039 149 E CA 1.471 57.860 56.400 -0.018 0.000 0.882 149 E CB -0.957 28.735 29.700 -0.013 0.000 0.794 149 E HN 1.178 nan 8.360 nan 0.000 0.488 150 G N -0.450 108.349 108.800 -0.002 0.000 2.621 150 G HA2 0.430 4.392 3.960 0.003 0.000 0.306 150 G HA3 0.430 4.392 3.960 0.003 0.000 0.306 150 G C 0.287 175.188 174.900 0.002 0.000 0.893 150 G CA 0.575 45.674 45.100 -0.001 0.000 1.486 150 G HN 0.337 nan 8.290 nan 0.000 0.477 151 S N 1.638 117.335 115.700 -0.005 0.000 3.799 151 S HA 0.194 4.666 4.470 0.003 0.000 0.170 151 S C 2.173 176.764 174.600 -0.015 0.000 0.840 151 S CA -0.358 57.841 58.200 -0.002 0.000 1.025 151 S CB 0.035 63.239 63.200 0.007 0.000 1.455 151 S HN 0.507 nan 8.310 nan 0.000 0.804 152 R N 1.411 121.900 120.500 -0.019 0.000 2.143 152 R HA -0.187 4.155 4.340 0.003 0.000 0.239 152 R C 2.543 178.823 176.300 -0.034 0.000 1.126 152 R CA 2.470 58.552 56.100 -0.030 0.000 0.927 152 R CB -0.961 29.321 30.300 -0.029 0.000 0.860 152 R HN 0.584 nan 8.270 nan 0.000 0.433 153 E N 1.248 121.431 120.200 -0.028 0.000 2.026 153 E HA -0.296 4.056 4.350 0.003 0.000 0.206 153 E C 1.895 178.479 176.600 -0.027 0.000 1.028 153 E CA 1.992 58.376 56.400 -0.026 0.000 0.845 153 E CB -0.819 28.869 29.700 -0.020 0.000 0.772 153 E HN 0.495 nan 8.360 nan 0.000 0.462 154 R N -0.241 120.246 120.500 -0.022 0.000 2.204 154 R HA -0.113 4.229 4.340 0.003 0.000 0.253 154 R C 2.597 178.875 176.300 -0.037 0.000 1.172 154 R CA 1.317 57.404 56.100 -0.022 0.000 0.994 154 R CB -0.392 29.900 30.300 -0.013 0.000 0.874 154 R HN 0.506 nan 8.270 nan 0.000 0.462 155 A N 0.414 123.207 122.820 -0.045 0.000 1.984 155 A HA -0.013 4.309 4.320 0.003 0.000 0.214 155 A C 1.921 179.465 177.584 -0.067 0.000 1.173 155 A CA 0.416 52.413 52.037 -0.066 0.000 0.673 155 A CB -0.017 18.939 19.000 -0.074 0.000 0.830 155 A HN 0.155 nan 8.150 nan 0.000 0.453 156 R N -0.703 119.765 120.500 -0.053 0.000 2.073 156 R HA -0.088 4.254 4.340 0.003 0.000 0.229 156 R C 2.627 178.903 176.300 -0.040 0.000 1.120 156 R CA 1.357 57.428 56.100 -0.048 0.000 0.967 156 R CB -0.370 29.906 30.300 -0.040 0.000 0.862 156 R HN 0.492 nan 8.270 nan 0.000 0.436 157 R N 1.069 121.549 120.500 -0.034 0.000 2.193 157 R HA -0.040 4.303 4.340 0.003 0.000 0.229 157 R C 1.363 177.643 176.300 -0.034 0.000 1.110 157 R CA 1.296 57.379 56.100 -0.027 0.000 0.988 157 R CB -1.415 28.873 30.300 -0.020 0.000 0.871 157 R HN 0.524 nan 8.270 nan 0.000 0.458 158 G N 0.468 109.239 108.800 -0.049 0.000 2.401 158 G HA2 -0.206 3.756 3.960 0.003 0.000 0.283 158 G HA3 -0.206 3.756 3.960 0.003 0.000 0.283 158 G C 0.291 175.152 174.900 -0.066 0.000 1.117 158 G CA 0.316 45.376 45.100 -0.067 0.000 1.051 158 G HN 0.654 nan 8.290 nan 0.000 0.510 159 E N -0.911 119.250 120.200 -0.065 0.000 2.473 159 E HA 0.206 4.558 4.350 0.003 0.000 0.204 159 E C 0.929 177.474 176.600 -0.092 0.000 0.994 159 E CA -0.044 56.326 56.400 -0.049 0.000 0.945 159 E CB 0.733 30.421 29.700 -0.019 0.000 0.990 159 E HN 0.540 nan 8.360 nan 0.000 0.493 160 L N 2.728 123.864 121.223 -0.145 0.000 2.280 160 L HA 0.394 4.736 4.340 0.003 0.000 0.287 160 L C -0.382 176.261 176.870 -0.379 0.000 1.023 160 L CA -0.447 54.258 54.840 -0.225 0.000 0.819 160 L CB 1.226 43.206 42.059 -0.132 0.000 1.212 160 L HN -0.022 nan 8.230 nan 0.000 0.420 161 L N 3.536 124.321 121.223 -0.731 0.000 2.309 161 L HA 0.465 4.807 4.340 0.003 0.000 0.282 161 L C -0.452 175.818 176.870 -0.999 0.000 1.036 161 L CA -0.453 53.718 54.840 -1.116 0.000 0.806 161 L CB 1.935 42.719 42.059 -2.125 0.000 1.220 161 L HN 0.410 nan 8.230 nan 0.000 0.429 162 F N 1.713 121.319 119.950 -0.572 0.000 2.470 162 F HA 0.824 5.353 4.527 0.004 0.000 0.329 162 F C 0.196 176.047 175.800 0.085 0.000 1.072 162 F CA -0.233 57.637 58.000 -0.218 0.000 0.989 162 F CB 1.919 40.850 39.000 -0.114 0.000 1.193 162 F HN 0.427 nan 8.300 nan 0.000 0.481 163 G N 1.374 109.326 108.800 -1.413 0.000 2.488 163 G HA2 0.530 4.492 3.960 0.003 0.000 0.301 163 G HA3 0.530 4.492 3.960 0.003 0.000 0.301 163 G C -1.646 172.809 174.900 -0.743 0.000 1.339 163 G CA -0.316 44.387 45.100 -0.661 0.000 0.803 163 G HN 0.955 nan 8.290 nan 0.000 0.482 164 T N -2.894 111.485 114.554 -0.292 0.000 2.883 164 T HA 0.520 4.872 4.350 0.003 0.000 0.296 164 T C 1.166 175.810 174.700 -0.093 0.000 1.117 164 T CA 0.086 62.086 62.100 -0.165 0.000 1.006 164 T CB 1.375 70.196 68.868 -0.079 0.000 1.191 164 T HN 0.885 nan 8.240 nan 0.000 0.508 165 V N 1.645 121.515 119.914 -0.074 0.000 2.439 165 V HA -0.243 3.879 4.120 0.003 0.000 0.253 165 V C 2.584 178.667 176.094 -0.020 0.000 1.074 165 V CA 2.522 64.804 62.300 -0.029 0.000 1.076 165 V CB -1.118 30.683 31.823 -0.037 0.000 0.664 165 V HN 1.030 nan 8.190 nan 0.000 0.461 166 D N -0.406 119.956 120.400 -0.063 0.000 2.084 166 D HA -0.158 4.484 4.640 0.003 0.000 0.199 166 D C 1.993 178.233 176.300 -0.099 0.000 0.981 166 D CA 1.844 55.786 54.000 -0.097 0.000 0.841 166 D CB -1.081 39.640 40.800 -0.132 0.000 0.997 166 D HN 0.359 nan 8.370 nan 0.000 0.454 167 T N 0.220 114.726 114.554 -0.079 0.000 2.620 167 T HA -0.232 4.120 4.350 0.003 0.000 0.267 167 T C 1.436 176.143 174.700 0.010 0.000 1.044 167 T CA 1.821 63.907 62.100 -0.024 0.000 1.161 167 T CB -0.714 68.151 68.868 -0.006 0.000 0.862 167 T HN 0.411 nan 8.240 nan 0.000 0.438 168 W N 1.150 122.257 121.300 -0.321 0.000 2.418 168 W HA 0.043 4.705 4.660 0.004 0.000 0.292 168 W C 1.718 177.961 176.519 -0.460 0.000 1.213 168 W CA 0.555 57.521 57.345 -0.632 0.000 1.283 168 W CB -0.452 28.547 29.460 -0.768 0.000 1.119 168 W HN 0.241 nan 8.180 nan 0.000 0.542 169 L N 0.314 121.371 121.223 -0.277 0.000 2.217 169 L HA -0.215 4.127 4.340 0.003 0.000 0.211 169 L C 2.424 179.088 176.870 -0.343 0.000 1.107 169 L CA 0.484 55.109 54.840 -0.358 0.000 0.783 169 L CB -0.511 41.477 42.059 -0.118 0.000 0.919 169 L HN -0.077 nan 8.230 nan 0.000 0.442 170 I N -0.885 119.557 120.570 -0.212 0.000 2.141 170 I HA -0.314 3.858 4.170 0.003 0.000 0.236 170 I C 2.269 178.340 176.117 -0.076 0.000 1.071 170 I CA 1.557 62.787 61.300 -0.117 0.000 1.345 170 I CB -0.763 37.194 38.000 -0.073 0.000 1.066 170 I HN 0.470 nan 8.210 nan 0.000 0.406 171 W N 2.528 123.669 121.300 -0.265 0.000 2.331 171 W HA -0.248 4.414 4.660 0.004 0.000 0.291 171 W C 2.279 178.515 176.519 -0.471 0.000 1.214 171 W CA 1.063 58.267 57.345 -0.235 0.000 1.228 171 W CB 0.136 29.577 29.460 -0.031 0.000 1.135 171 W HN -0.025 nan 8.180 nan 0.000 0.537 172 K N 0.192 120.400 120.400 -0.320 0.000 2.217 172 K HA -0.124 4.198 4.320 0.003 0.000 0.202 172 K C 1.809 178.119 176.600 -0.483 0.000 1.051 172 K CA 1.846 57.732 56.287 -0.670 0.000 0.952 172 K CB -0.560 30.842 32.500 -1.829 0.000 0.736 172 K HN 0.497 nan 8.250 nan 0.000 0.453 173 M N -0.013 119.384 119.600 -0.337 0.000 2.394 173 M HA 0.014 4.496 4.480 0.003 0.000 0.266 173 M C 1.317 177.546 176.300 -0.119 0.000 1.098 173 M CA 1.194 56.408 55.300 -0.143 0.000 1.149 173 M CB -0.662 31.905 32.600 -0.054 0.000 1.369 173 M HN -0.147 nan 8.290 nan 0.000 0.450 174 T N -1.718 112.749 114.554 -0.144 0.000 3.285 174 T HA 0.448 4.800 4.350 0.003 0.000 0.232 174 T C 1.075 175.624 174.700 -0.250 0.000 0.973 174 T CA 0.344 62.361 62.100 -0.137 0.000 1.023 174 T CB 0.012 68.830 68.868 -0.083 0.000 1.158 174 T HN 0.557 nan 8.240 nan 0.000 0.590 175 Q N 0.144 119.778 119.800 -0.276 0.000 2.267 175 Q HA -0.209 4.133 4.340 0.003 0.000 0.241 175 Q C 1.852 177.457 176.000 -0.658 0.000 0.974 175 Q CA 2.354 57.932 55.803 -0.373 0.000 1.095 175 Q CB -2.490 26.117 28.738 -0.220 0.000 1.664 175 Q HN 2.403 nan 8.270 nan 0.000 0.571 176 G N -4.814 103.426 108.800 -0.934 0.000 2.211 176 G HA2 0.155 4.117 3.960 0.003 0.000 0.201 176 G HA3 0.155 4.117 3.960 0.003 0.000 0.201 176 G C 0.976 175.490 174.900 -0.643 0.000 0.997 176 G CA 1.338 45.574 45.100 -1.441 0.000 0.652 176 G HN 1.873 nan 8.290 nan 0.000 0.500 177 R N -0.061 120.221 120.500 -0.363 0.000 2.073 177 R HA 0.515 4.857 4.340 0.003 0.000 0.234 177 R C 1.508 177.783 176.300 -0.042 0.000 1.134 177 R CA 2.103 58.111 56.100 -0.153 0.000 0.952 177 R CB -0.773 29.463 30.300 -0.107 0.000 0.850 177 R HN 1.131 nan 8.270 nan 0.000 0.433 178 V N 0.975 120.885 119.914 -0.007 0.000 2.370 178 V HA 0.364 4.486 4.120 0.003 0.000 0.279 178 V C -0.835 175.437 176.094 0.296 0.000 1.029 178 V CA -0.704 61.669 62.300 0.122 0.000 0.870 178 V CB 1.062 32.942 31.823 0.094 0.000 0.984 178 V HN 0.666 nan 8.190 nan 0.000 0.451 179 H N 3.740 122.945 119.070 0.224 0.000 2.439 179 H HA 0.707 5.265 4.556 0.003 0.000 0.239 179 H C -0.935 174.513 175.328 0.199 0.000 1.432 179 H CA -0.162 56.063 56.048 0.294 0.000 1.373 179 H CB 1.095 31.069 29.762 0.353 0.000 1.463 179 H HN 0.522 nan 8.280 nan 0.000 0.530 180 V N 3.131 123.059 119.914 0.023 0.000 3.078 180 V HA 0.676 4.798 4.120 0.003 0.000 0.311 180 V C -0.822 175.190 176.094 -0.136 0.000 1.138 180 V CA -0.315 61.956 62.300 -0.048 0.000 1.007 180 V CB 2.464 34.307 31.823 0.033 0.000 1.045 180 V HN 0.671 nan 8.190 nan 0.000 0.432 181 T N 2.404 116.870 114.554 -0.146 0.000 2.887 181 T HA 0.487 4.839 4.350 0.003 0.000 0.292 181 T C -1.195 173.355 174.700 -0.250 0.000 1.087 181 T CA -0.284 61.707 62.100 -0.182 0.000 1.009 181 T CB 1.604 70.418 68.868 -0.091 0.000 1.203 181 T HN 1.041 nan 8.240 nan 0.000 0.518 182 D N 0.369 120.611 120.400 -0.263 0.000 2.529 182 D HA 0.186 4.828 4.640 0.003 0.000 0.273 182 D C 0.588 176.697 176.300 -0.320 0.000 1.197 182 D CA -0.374 53.477 54.000 -0.247 0.000 1.070 182 D CB 0.498 41.210 40.800 -0.146 0.000 1.134 182 D HN 0.552 nan 8.370 nan 0.000 0.590 183 Y N -0.314 119.868 120.300 -0.196 0.000 2.184 183 Y HA -0.161 4.391 4.550 0.003 0.000 0.290 183 Y C 2.918 178.615 175.900 -0.337 0.000 1.129 183 Y CA 2.187 60.105 58.100 -0.303 0.000 1.144 183 Y CB -0.829 37.512 38.460 -0.199 0.000 0.995 183 Y HN 0.551 nan 8.280 nan 0.000 0.513 184 T N -1.744 112.762 114.554 -0.080 0.000 2.635 184 T HA -0.268 4.084 4.350 0.003 0.000 0.267 184 T C 1.690 176.296 174.700 -0.156 0.000 1.040 184 T CA 1.893 63.927 62.100 -0.110 0.000 1.156 184 T CB -0.991 67.826 68.868 -0.083 0.000 0.863 184 T HN 0.336 nan 8.240 nan 0.000 0.430 185 N N 1.889 120.491 118.700 -0.163 0.000 2.018 185 N HA -0.048 4.695 4.740 0.003 0.000 0.196 185 N C 2.300 177.707 175.510 -0.172 0.000 1.043 185 N CA 1.555 54.516 53.050 -0.149 0.000 0.856 185 N CB -0.539 37.870 38.487 -0.130 0.000 1.042 185 N HN 0.554 nan 8.380 nan 0.000 0.423 186 A N 0.374 123.014 122.820 -0.300 0.000 1.978 186 A HA -0.194 4.128 4.320 0.003 0.000 0.220 186 A C 2.145 179.446 177.584 -0.471 0.000 1.170 186 A CA 2.043 53.817 52.037 -0.439 0.000 0.636 186 A CB -0.924 17.524 19.000 -0.919 0.000 0.810 186 A HN 0.485 nan 8.150 nan 0.000 0.448 187 S N -0.587 114.826 115.700 -0.479 0.000 2.469 187 S HA -0.120 4.352 4.470 0.003 0.000 0.238 187 S C 1.659 176.156 174.600 -0.172 0.000 0.998 187 S CA 0.945 58.974 58.200 -0.284 0.000 0.957 187 S CB -0.287 62.803 63.200 -0.184 0.000 0.764 187 S HN 0.539 nan 8.310 nan 0.000 0.514 188 R N 0.673 121.094 120.500 -0.132 0.000 2.275 188 R HA 0.193 4.535 4.340 0.003 0.000 0.199 188 R C 1.938 178.247 176.300 0.015 0.000 0.989 188 R CA 0.785 56.841 56.100 -0.074 0.000 1.016 188 R CB -1.585 28.692 30.300 -0.037 0.000 0.918 188 R HN 0.442 nan 8.270 nan 0.000 0.473 189 T N 0.119 114.702 114.554 0.049 0.000 3.055 189 T HA 0.100 4.452 4.350 0.003 0.000 0.265 189 T C 1.248 176.016 174.700 0.114 0.000 1.111 189 T CA 0.693 62.888 62.100 0.158 0.000 1.118 189 T CB -0.007 69.012 68.868 0.251 0.000 0.909 189 T HN 0.240 nan 8.240 nan 0.000 0.501 190 M N -1.232 118.370 119.600 0.004 0.000 2.966 190 M HA -0.192 4.291 4.480 0.003 0.000 0.199 190 M C 0.317 176.680 176.300 0.105 0.000 0.610 190 M CA 0.922 56.220 55.300 -0.003 0.000 0.760 190 M CB -1.253 31.358 32.600 0.019 0.000 2.724 190 M HN 0.244 nan 8.290 nan 0.000 0.289 191 L N -0.782 120.566 121.223 0.208 0.000 2.693 191 L HA 0.280 4.622 4.340 0.003 0.000 0.235 191 L C 0.143 177.317 176.870 0.507 0.000 1.127 191 L CA -0.023 55.000 54.840 0.304 0.000 0.914 191 L CB 0.285 42.534 42.059 0.316 0.000 1.193 191 L HN 0.250 nan 8.230 nan 0.000 0.502 192 F N 0.745 120.793 119.950 0.163 0.000 2.520 192 F HA 0.416 4.945 4.527 0.003 0.000 0.322 192 F C 0.033 175.816 175.800 -0.029 0.000 1.103 192 F CA -1.020 56.986 58.000 0.009 0.000 0.926 192 F CB 1.262 40.121 39.000 -0.235 0.000 1.154 192 F HN -0.200 nan 8.300 nan 0.000 0.453 193 N N 5.956 124.378 118.700 -0.463 0.000 2.414 193 N HA 0.128 4.870 4.740 0.003 0.000 0.256 193 N C 0.987 176.393 175.510 -0.174 0.000 1.029 193 N CA -0.151 52.752 53.050 -0.245 0.000 0.948 193 N CB 0.966 39.321 38.487 -0.219 0.000 1.102 193 N HN 0.862 nan 8.380 nan 0.000 0.496 194 I N 1.846 122.436 120.570 0.033 0.000 2.676 194 I HA -0.075 4.097 4.170 0.003 0.000 0.259 194 I C 1.353 177.414 176.117 -0.094 0.000 1.194 194 I CA 0.937 62.260 61.300 0.038 0.000 1.473 194 I CB -0.177 37.838 38.000 0.026 0.000 1.096 194 I HN 0.460 nan 8.210 nan 0.000 0.443 195 H N 0.652 119.735 119.070 0.023 0.000 2.384 195 H HA 0.060 4.618 4.556 0.003 0.000 0.300 195 H C 1.858 177.192 175.328 0.011 0.000 1.057 195 H CA 1.765 57.832 56.048 0.032 0.000 1.370 195 H CB -0.238 29.499 29.762 -0.041 0.000 1.417 195 H HN 0.335 nan 8.280 nan 0.000 0.527 196 T N 1.392 116.002 114.554 0.094 0.000 3.085 196 T HA 0.035 4.387 4.350 0.003 0.000 0.263 196 T C 0.623 175.277 174.700 -0.077 0.000 1.127 196 T CA 0.001 62.091 62.100 -0.016 0.000 1.103 196 T CB -0.136 68.677 68.868 -0.092 0.000 0.921 196 T HN 0.108 nan 8.240 nan 0.000 0.510 197 L N 1.785 122.959 121.223 -0.082 0.000 3.660 197 L HA -0.161 4.181 4.340 0.003 0.000 0.440 197 L C -0.305 176.399 176.870 -0.277 0.000 1.262 197 L CA 0.581 55.445 54.840 0.040 0.000 0.837 197 L CB -1.859 40.327 42.059 0.211 0.000 1.689 197 L HN 0.274 nan 8.230 nan 0.000 0.890 198 D N -2.447 117.272 120.400 -1.136 0.000 2.710 198 D HA 0.354 4.996 4.640 0.003 0.000 0.276 198 D C -0.849 174.751 176.300 -1.168 0.000 1.267 198 D CA -0.536 52.829 54.000 -1.057 0.000 0.772 198 D CB 0.574 41.173 40.800 -0.336 0.000 1.299 198 D HN 0.046 nan 8.370 nan 0.000 0.421 199 W N 1.473 122.536 121.300 -0.395 0.000 2.484 199 W HA 0.060 4.721 4.660 0.003 0.000 0.337 199 W C 0.942 177.369 176.519 -0.153 0.000 1.214 199 W CA 0.092 57.341 57.345 -0.161 0.000 1.296 199 W CB 0.268 29.714 29.460 -0.025 0.000 1.174 199 W HN 0.102 nan 8.180 nan 0.000 0.564 200 D N 2.755 123.278 120.400 0.205 0.000 2.264 200 D HA -0.002 4.640 4.640 0.003 0.000 0.250 200 D C 0.256 176.643 176.300 0.145 0.000 1.113 200 D CA -0.057 54.029 54.000 0.143 0.000 0.871 200 D CB 1.227 42.135 40.800 0.179 0.000 1.167 200 D HN 0.416 nan 8.370 nan 0.000 0.447 201 D N 2.808 123.271 120.400 0.105 0.000 2.149 201 D HA -0.114 4.528 4.640 0.003 0.000 0.206 201 D C 1.716 178.030 176.300 0.024 0.000 0.967 201 D CA 0.599 54.633 54.000 0.057 0.000 0.848 201 D CB 0.008 40.831 40.800 0.038 0.000 0.998 201 D HN 0.395 nan 8.370 nan 0.000 0.474 202 K N -0.182 120.229 120.400 0.018 0.000 2.160 202 K HA -0.193 4.129 4.320 0.003 0.000 0.206 202 K C 1.678 178.231 176.600 -0.078 0.000 1.047 202 K CA 0.995 57.229 56.287 -0.090 0.000 0.930 202 K CB 0.004 32.341 32.500 -0.272 0.000 0.720 202 K HN -0.039 nan 8.250 nan 0.000 0.450 203 M N 0.620 120.240 119.600 0.033 0.000 2.062 203 M HA -0.087 4.395 4.480 0.003 0.000 0.259 203 M C 1.861 178.166 176.300 0.008 0.000 1.076 203 M CA 1.127 56.461 55.300 0.055 0.000 1.122 203 M CB -0.800 31.883 32.600 0.138 0.000 1.312 203 M HN 0.121 nan 8.290 nan 0.000 0.412 204 L N 0.451 121.677 121.223 0.004 0.000 2.197 204 L HA -0.226 4.116 4.340 0.003 0.000 0.215 204 L C 2.254 179.092 176.870 -0.053 0.000 1.095 204 L CA 1.782 56.592 54.840 -0.050 0.000 0.764 204 L CB -1.022 41.000 42.059 -0.061 0.000 0.897 204 L HN 0.505 nan 8.230 nan 0.000 0.436 205 E N -0.831 119.345 120.200 -0.040 0.000 2.013 205 E HA -0.133 4.219 4.350 0.003 0.000 0.194 205 E C 2.112 178.689 176.600 -0.039 0.000 0.973 205 E CA 1.168 57.542 56.400 -0.044 0.000 0.842 205 E CB -0.220 29.451 29.700 -0.048 0.000 0.801 205 E HN 0.035 nan 8.360 nan 0.000 0.476 206 V N 1.438 121.325 119.914 -0.045 0.000 2.319 206 V HA -0.308 3.814 4.120 0.003 0.000 0.264 206 V C 2.211 178.302 176.094 -0.005 0.000 1.107 206 V CA 1.983 64.264 62.300 -0.032 0.000 1.101 206 V CB -0.394 31.403 31.823 -0.043 0.000 0.704 206 V HN 0.441 nan 8.190 nan 0.000 0.454 207 L N -0.585 120.634 121.223 -0.005 0.000 2.741 207 L HA 0.214 4.556 4.340 0.003 0.000 0.237 207 L C 0.893 177.755 176.870 -0.014 0.000 1.178 207 L CA 0.229 55.073 54.840 0.005 0.000 0.973 207 L CB -0.315 41.744 42.059 0.001 0.000 1.255 207 L HN 0.423 nan 8.230 nan 0.000 0.498 208 D N 2.002 122.387 120.400 -0.024 0.000 2.702 208 D HA -0.211 4.431 4.640 0.003 0.000 0.233 208 D C 0.041 176.307 176.300 -0.058 0.000 1.164 208 D CA 0.802 54.781 54.000 -0.035 0.000 0.638 208 D CB -0.471 40.316 40.800 -0.022 0.000 1.041 208 D HN 0.324 nan 8.370 nan 0.000 0.422 209 I N 0.522 121.040 120.570 -0.086 0.000 2.437 209 I HA 0.339 4.511 4.170 0.003 0.000 0.298 209 I C -2.204 173.823 176.117 -0.150 0.000 0.984 209 I CA -1.805 59.414 61.300 -0.136 0.000 1.214 209 I CB 1.823 39.703 38.000 -0.201 0.000 1.365 209 I HN -0.205 nan 8.210 nan 0.000 0.469 210 P HA 0.397 nan 4.420 nan 0.000 0.301 210 P C 0.148 177.336 177.300 -0.185 0.000 1.385 210 P CA -0.743 62.272 63.100 -0.141 0.000 0.902 210 P CB 1.512 33.150 31.700 -0.103 0.000 0.965 211 R N 2.036 122.416 120.500 -0.199 0.000 2.198 211 R HA -0.271 4.071 4.340 0.003 0.000 0.258 211 R C 1.266 177.455 176.300 -0.185 0.000 1.173 211 R CA 1.946 57.899 56.100 -0.245 0.000 0.991 211 R CB -0.189 30.017 30.300 -0.157 0.000 0.879 211 R HN 0.434 nan 8.270 nan 0.000 0.460 212 E N -0.218 119.908 120.200 -0.124 0.000 2.147 212 E HA -0.261 4.091 4.350 0.003 0.000 0.199 212 E C 1.907 178.453 176.600 -0.090 0.000 1.005 212 E CA 2.169 58.517 56.400 -0.086 0.000 0.810 212 E CB -0.178 29.477 29.700 -0.076 0.000 0.736 212 E HN 0.568 nan 8.360 nan 0.000 0.460 213 M N -0.152 119.375 119.600 -0.122 0.000 2.193 213 M HA 0.075 4.557 4.480 0.003 0.000 0.265 213 M C 0.650 176.996 176.300 0.077 0.000 1.071 213 M CA 0.611 55.860 55.300 -0.086 0.000 1.140 213 M CB -0.717 31.828 32.600 -0.092 0.000 1.369 213 M HN -0.122 nan 8.290 nan 0.000 0.423 214 L N 3.262 124.405 121.223 -0.133 0.000 2.559 214 L HA 0.109 4.451 4.340 0.003 0.000 0.282 214 L C -2.148 174.831 176.870 0.182 0.000 1.232 214 L CA -1.517 53.215 54.840 -0.180 0.000 0.885 214 L CB -0.782 40.633 42.059 -1.074 0.000 1.131 214 L HN 0.027 nan 8.230 nan 0.000 0.498 215 P HA 0.195 nan 4.420 nan 0.000 0.284 215 P C -0.936 176.513 177.300 0.247 0.000 1.292 215 P CA -0.750 62.325 63.100 -0.042 0.000 0.800 215 P CB 0.620 31.913 31.700 -0.679 0.000 1.188 216 E N -0.683 119.609 120.200 0.154 0.000 2.331 216 E HA 0.340 4.692 4.350 0.003 0.000 0.272 216 E C -0.881 175.766 176.600 0.078 0.000 1.036 216 E CA -0.819 55.684 56.400 0.171 0.000 0.864 216 E CB 0.724 30.507 29.700 0.139 0.000 1.035 216 E HN 0.186 nan 8.360 nan 0.000 0.408 217 V N 5.615 125.535 119.914 0.010 0.000 2.459 217 V HA 0.664 4.786 4.120 0.003 0.000 0.295 217 V C -1.170 174.699 176.094 -0.375 0.000 1.029 217 V CA -0.397 61.761 62.300 -0.237 0.000 0.874 217 V CB 1.058 32.674 31.823 -0.345 0.000 0.985 217 V HN 0.722 nan 8.190 nan 0.000 0.438 218 R N 4.652 124.862 120.500 -0.482 0.000 2.710 218 R HA 0.481 4.823 4.340 0.003 0.000 0.270 218 R C -0.704 175.559 176.300 -0.062 0.000 1.021 218 R CA -1.001 54.947 56.100 -0.254 0.000 0.889 218 R CB 1.687 32.067 30.300 0.134 0.000 1.243 218 R HN 0.799 nan 8.270 nan 0.000 0.464 219 R N 0.319 121.000 120.500 0.302 0.000 2.598 219 R HA -0.064 4.278 4.340 0.003 0.000 0.266 219 R C 0.555 177.037 176.300 0.302 0.000 0.977 219 R CA 0.683 57.013 56.100 0.384 0.000 1.097 219 R CB 0.316 30.730 30.300 0.191 0.000 0.911 219 R HN 0.639 nan 8.270 nan 0.000 0.419 220 S N 0.062 115.885 115.700 0.204 0.000 2.607 220 S HA -0.044 4.428 4.470 0.003 0.000 0.224 220 S C 0.502 175.192 174.600 0.150 0.000 0.969 220 S CA 0.455 58.736 58.200 0.135 0.000 0.927 220 S CB 0.065 63.260 63.200 -0.009 0.000 0.772 220 S HN 0.662 nan 8.310 nan 0.000 0.533 221 S N 0.889 116.659 115.700 0.117 0.000 2.677 221 S HA 0.704 5.176 4.470 0.003 0.000 0.283 221 S C -1.163 173.378 174.600 -0.097 0.000 1.159 221 S CA -0.546 57.674 58.200 0.034 0.000 1.001 221 S CB 1.928 65.136 63.200 0.015 0.000 1.032 221 S HN 0.216 nan 8.310 nan 0.000 0.487 222 E N 1.759 121.777 120.200 -0.303 0.000 3.086 222 E HA 0.101 4.453 4.350 0.003 0.000 0.312 222 E C -1.583 174.578 176.600 -0.731 0.000 1.147 222 E CA -0.585 55.531 56.400 -0.474 0.000 0.914 222 E CB 1.198 30.541 29.700 -0.593 0.000 1.154 222 E HN 0.646 nan 8.360 nan 0.000 0.475 223 V N 4.704 124.383 119.914 -0.392 0.000 2.479 223 V HA 0.020 4.142 4.120 0.003 0.000 0.281 223 V C 0.527 176.405 176.094 -0.360 0.000 1.031 223 V CA 0.491 62.618 62.300 -0.288 0.000 1.038 223 V CB -0.245 31.515 31.823 -0.105 0.000 0.981 223 V HN 0.654 nan 8.190 nan 0.000 0.478 224 Y N 3.479 123.782 120.300 0.005 0.000 2.420 224 Y HA 0.446 4.998 4.550 0.003 0.000 0.292 224 Y C 1.511 177.414 175.900 0.006 0.000 1.119 224 Y CA 0.785 58.888 58.100 0.005 0.000 1.229 224 Y CB -0.022 38.438 38.460 -0.000 0.000 1.026 224 Y HN 0.801 nan 8.280 nan 0.000 0.554 225 G N -1.448 107.427 108.800 0.123 0.000 2.325 225 G HA2 0.421 4.383 3.960 0.003 0.000 0.295 225 G HA3 0.421 4.383 3.960 0.003 0.000 0.295 225 G C -1.896 173.033 174.900 0.047 0.000 1.274 225 G CA -0.802 44.337 45.100 0.066 0.000 0.857 225 G HN -0.217 nan 8.290 nan 0.000 0.499 226 Q N -1.326 118.489 119.800 0.024 0.000 2.413 226 Q HA 0.895 5.237 4.340 0.003 0.000 0.276 226 Q C -0.535 175.466 176.000 0.002 0.000 1.099 226 Q CA -0.488 55.324 55.803 0.015 0.000 0.814 226 Q CB 2.141 30.884 28.738 0.008 0.000 1.379 226 Q HN 0.928 nan 8.270 nan 0.000 0.436 227 T N 0.597 115.153 114.554 0.004 0.000 2.804 227 T HA 0.483 4.835 4.350 0.003 0.000 0.290 227 T C -1.189 173.512 174.700 0.003 0.000 1.099 227 T CA -0.713 61.385 62.100 -0.002 0.000 1.011 227 T CB 1.062 69.931 68.868 0.001 0.000 1.291 227 T HN 0.656 nan 8.240 nan 0.000 0.523 228 N N 1.381 120.084 118.700 0.004 0.000 2.918 228 N HA 0.365 5.108 4.740 0.003 0.000 0.270 228 N C 0.547 176.064 175.510 0.011 0.000 1.536 228 N CA -0.117 52.937 53.050 0.006 0.000 0.877 228 N CB 0.624 39.111 38.487 0.001 0.000 1.190 228 N HN 0.653 nan 8.380 nan 0.000 0.492 238 P HA 0.659 nan 4.420 nan 0.000 0.290 238 P C -0.966 176.363 177.300 0.048 0.000 1.276 238 P CA 0.010 63.127 63.100 0.027 0.000 0.808 238 P CB 1.285 32.995 31.700 0.016 0.000 0.966 239 I N 2.360 122.979 120.570 0.083 0.000 2.307 239 I HA 0.135 4.307 4.170 0.003 0.000 0.289 239 I C 1.066 177.321 176.117 0.230 0.000 1.021 239 I CA 0.008 61.389 61.300 0.136 0.000 1.224 239 I CB 0.927 39.009 38.000 0.136 0.000 1.376 239 I HN 0.323 nan 8.210 nan 0.000 0.470 240 S N 2.894 118.702 115.700 0.179 0.000 2.512 240 S HA 0.328 4.800 4.470 0.003 0.000 0.216 240 S C 0.682 175.447 174.600 0.274 0.000 1.006 240 S CA -0.322 57.949 58.200 0.118 0.000 0.915 240 S CB 0.754 63.985 63.200 0.051 0.000 0.824 240 S HN 0.651 nan 8.310 nan 0.000 0.497 241 G N 0.776 109.786 108.800 0.350 0.000 2.620 241 G HA2 0.746 4.708 3.960 0.003 0.000 0.301 241 G HA3 0.746 4.708 3.960 0.003 0.000 0.301 241 G C -1.494 173.483 174.900 0.128 0.000 1.347 241 G CA -0.757 44.509 45.100 0.277 0.000 0.971 241 G HN 0.279 nan 8.290 nan 0.000 0.488 242 I N 0.647 121.236 120.570 0.033 0.000 2.649 242 I HA 0.624 4.796 4.170 0.003 0.000 0.289 242 I C -0.354 175.705 176.117 -0.096 0.000 1.222 242 I CA -0.705 60.519 61.300 -0.126 0.000 1.046 242 I CB 2.235 40.022 38.000 -0.355 0.000 1.272 242 I HN 0.808 nan 8.210 nan 0.000 0.425 243 A N 3.912 126.675 122.820 -0.096 0.000 2.604 243 A HA 0.794 5.116 4.320 0.003 0.000 0.295 243 A C -0.400 177.130 177.584 -0.091 0.000 1.067 243 A CA -0.458 51.523 52.037 -0.094 0.000 0.683 243 A CB 1.418 20.360 19.000 -0.096 0.000 1.281 243 A HN 0.804 nan 8.150 nan 0.000 0.407 244 G N 0.636 109.378 108.800 -0.097 0.000 2.432 244 G HA2 0.347 4.309 3.960 0.003 0.000 0.239 244 G HA3 0.347 4.309 3.960 0.003 0.000 0.239 244 G C 0.549 175.386 174.900 -0.104 0.000 1.291 244 G CA 0.595 45.629 45.100 -0.110 0.000 0.863 244 G HN 0.934 nan 8.290 nan 0.000 0.560 245 D N 1.535 121.862 120.400 -0.122 0.000 2.127 245 D HA -0.246 4.396 4.640 0.003 0.000 0.190 245 D C 1.914 178.153 176.300 -0.101 0.000 1.000 245 D CA 1.506 55.444 54.000 -0.104 0.000 0.839 245 D CB -0.335 40.410 40.800 -0.091 0.000 0.955 245 D HN 0.371 nan 8.370 nan 0.000 0.446 246 Q N 0.220 119.913 119.800 -0.179 0.000 2.096 246 Q HA -0.217 4.125 4.340 0.003 0.000 0.208 246 Q C 2.392 178.370 176.000 -0.035 0.000 0.993 246 Q CA 1.853 57.575 55.803 -0.135 0.000 0.862 246 Q CB -0.617 27.964 28.738 -0.262 0.000 0.915 246 Q HN 0.555 nan 8.270 nan 0.000 0.416 247 Q N -0.189 119.588 119.800 -0.038 0.000 2.167 247 Q HA -0.022 4.321 4.340 0.003 0.000 0.202 247 Q C 1.956 177.988 176.000 0.054 0.000 0.970 247 Q CA 1.419 57.227 55.803 0.008 0.000 0.855 247 Q CB -0.218 28.507 28.738 -0.023 0.000 0.911 247 Q HN 0.439 nan 8.270 nan 0.000 0.438 248 A N 0.506 123.340 122.820 0.022 0.000 1.898 248 A HA -0.070 4.253 4.320 0.003 0.000 0.216 248 A C 2.236 179.880 177.584 0.100 0.000 1.181 248 A CA 1.479 53.553 52.037 0.062 0.000 0.620 248 A CB -0.871 18.134 19.000 0.008 0.000 0.819 248 A HN 0.389 nan 8.150 nan 0.000 0.442 249 A N -0.541 122.309 122.820 0.049 0.000 1.933 249 A HA -0.024 4.298 4.320 0.003 0.000 0.218 249 A C 2.083 179.705 177.584 0.064 0.000 1.175 249 A CA 1.696 53.760 52.037 0.044 0.000 0.628 249 A CB -0.590 18.433 19.000 0.038 0.000 0.814 249 A HN 0.549 nan 8.150 nan 0.000 0.444 250 L N -1.408 119.865 121.223 0.083 0.000 1.989 250 L HA -0.138 4.204 4.340 0.003 0.000 0.211 250 L C 2.192 179.128 176.870 0.111 0.000 1.071 250 L CA 2.258 57.151 54.840 0.088 0.000 0.749 250 L CB -1.069 41.045 42.059 0.091 0.000 0.890 250 L HN 0.449 nan 8.230 nan 0.000 0.431 251 F N 0.295 120.252 119.950 0.012 0.000 2.051 251 F HA -0.094 4.435 4.527 0.003 0.000 0.296 251 F C 2.284 178.120 175.800 0.060 0.000 1.122 251 F CA 1.923 59.946 58.000 0.037 0.000 1.201 251 F CB -0.983 38.042 39.000 0.042 0.000 0.978 251 F HN 0.152 nan 8.300 nan 0.000 0.472 252 G N -0.798 108.048 108.800 0.076 0.000 2.479 252 G HA2 -0.219 3.743 3.960 0.003 0.000 0.220 252 G HA3 -0.219 3.743 3.960 0.003 0.000 0.220 252 G C 1.385 176.251 174.900 -0.058 0.000 1.115 252 G CA 0.530 45.581 45.100 -0.082 0.000 0.757 252 G HN 0.397 nan 8.290 nan 0.000 0.560 253 Q N -0.425 119.351 119.800 -0.040 0.000 2.403 253 Q HA 0.247 4.589 4.340 0.003 0.000 0.203 253 Q C 0.820 176.783 176.000 -0.061 0.000 0.932 253 Q CA -0.093 55.693 55.803 -0.028 0.000 0.945 253 Q CB 0.201 28.939 28.738 0.000 0.000 1.045 253 Q HN 0.599 nan 8.270 nan 0.000 0.511 254 L N -0.517 120.628 121.223 -0.130 0.000 3.730 254 L HA -0.324 4.018 4.340 0.003 0.000 0.410 254 L C 1.352 178.155 176.870 -0.112 0.000 1.234 254 L CA -0.076 54.650 54.840 -0.190 0.000 0.911 254 L CB -2.974 38.982 42.059 -0.170 0.000 1.942 254 L HN 0.260 nan 8.230 nan 0.000 0.860 255 C N -2.613 116.649 119.300 -0.063 0.000 3.354 255 C HA -0.147 4.315 4.460 0.003 0.000 0.287 255 C C 2.279 177.263 174.990 -0.011 0.000 1.170 255 C CA 0.686 59.702 59.018 -0.005 0.000 1.816 255 C CB -0.912 26.832 27.740 0.006 0.000 1.857 255 C HN 0.695 nan 8.230 nan 0.000 0.395 256 V N 0.620 120.549 119.914 0.024 0.000 0.913 256 V HA -0.237 3.886 4.120 0.003 0.000 0.043 256 V C 0.631 176.734 176.094 0.015 0.000 2.373 256 V CA 3.164 65.479 62.300 0.025 0.000 3.346 256 V CB -1.742 30.047 31.823 -0.058 0.000 1.319 256 V HN 1.286 nan 8.190 nan 0.000 1.043 257 K N -0.002 120.400 120.400 0.004 0.000 2.316 257 K HA 0.697 5.020 4.320 0.003 0.000 0.251 257 K C -0.196 176.413 176.600 0.014 0.000 0.934 257 K CA 0.094 56.385 56.287 0.006 0.000 0.802 257 K CB 1.367 33.864 32.500 -0.005 0.000 1.171 257 K HN 0.506 nan 8.250 nan 0.000 0.426 258 E N 0.200 120.411 120.200 0.018 0.000 2.760 258 E HA 0.150 4.502 4.350 0.003 0.000 0.268 258 E C 1.326 177.938 176.600 0.020 0.000 0.935 258 E CA 2.248 58.662 56.400 0.023 0.000 0.960 258 E CB 0.061 29.774 29.700 0.022 0.000 0.931 258 E HN 1.158 nan 8.360 nan 0.000 0.483 259 G N 3.348 112.161 108.800 0.022 0.000 2.267 259 G HA2 -0.321 3.641 3.960 0.003 0.000 0.257 259 G HA3 -0.321 3.641 3.960 0.003 0.000 0.257 259 G C 0.341 175.251 174.900 0.016 0.000 0.998 259 G CA 0.393 45.504 45.100 0.018 0.000 0.620 259 G HN 0.485 nan 8.290 nan 0.000 0.529 260 M N 1.065 120.675 119.600 0.017 0.000 2.238 260 M HA 0.553 5.035 4.480 0.003 0.000 0.347 260 M C 0.343 176.654 176.300 0.018 0.000 1.173 260 M CA 0.797 56.105 55.300 0.014 0.000 1.147 260 M CB 1.245 33.849 32.600 0.007 0.000 1.547 260 M HN 0.820 nan 8.290 nan 0.000 0.455 261 A N 2.885 125.715 122.820 0.015 0.000 2.549 261 A HA 0.809 5.131 4.320 0.003 0.000 0.297 261 A C -1.231 176.363 177.584 0.017 0.000 1.061 261 A CA -0.917 51.130 52.037 0.017 0.000 0.690 261 A CB 1.803 20.809 19.000 0.010 0.000 1.287 261 A HN 0.771 nan 8.150 nan 0.000 0.402 262 K N 0.602 121.015 120.400 0.021 0.000 2.444 262 K HA 0.785 5.107 4.320 0.003 0.000 0.252 262 K C -1.104 175.500 176.600 0.008 0.000 0.993 262 K CA -0.616 55.686 56.287 0.024 0.000 0.847 262 K CB 1.287 33.809 32.500 0.036 0.000 1.340 262 K HN 0.432 nan 8.250 nan 0.000 0.446 263 N N -0.312 118.387 118.700 -0.001 0.000 2.352 263 N HA 0.450 5.192 4.740 0.003 0.000 0.291 263 N C -1.679 173.787 175.510 -0.072 0.000 1.040 263 N CA -0.379 52.616 53.050 -0.091 0.000 0.864 263 N CB 2.036 40.410 38.487 -0.189 0.000 1.440 263 N HN 0.676 nan 8.380 nan 0.000 0.483 264 T N 3.288 117.788 114.554 -0.092 0.000 2.771 264 T HA 0.318 4.670 4.350 0.003 0.000 0.281 264 T C -0.817 173.837 174.700 -0.076 0.000 0.982 264 T CA -0.124 61.988 62.100 0.019 0.000 0.978 264 T CB 0.164 69.111 68.868 0.131 0.000 0.930 264 T HN 0.274 nan 8.240 nan 0.000 0.447 265 Y N 2.309 122.641 120.300 0.054 0.000 2.700 265 Y HA 0.572 5.124 4.550 0.004 0.000 0.333 265 Y C 0.958 176.905 175.900 0.078 0.000 1.036 265 Y CA -0.554 57.568 58.100 0.036 0.000 1.287 265 Y CB 0.778 39.241 38.460 0.004 0.000 1.132 265 Y HN 0.883 nan 8.280 nan 0.000 0.510 266 G N 0.217 109.155 108.800 0.231 0.000 3.356 266 G HA2 0.072 4.034 3.960 0.003 0.000 0.178 266 G HA3 0.072 4.034 3.960 0.003 0.000 0.178 266 G C 0.892 175.930 174.900 0.229 0.000 1.130 266 G CA -0.177 45.058 45.100 0.225 0.000 0.800 266 G HN 0.280 nan 8.290 nan 0.000 0.669 267 T N 0.229 114.951 114.554 0.279 0.000 2.665 267 T HA 0.083 4.435 4.350 0.003 0.000 0.268 267 T C 1.279 176.180 174.700 0.335 0.000 1.035 267 T CA 2.054 64.341 62.100 0.312 0.000 1.151 267 T CB -0.529 68.589 68.868 0.417 0.000 0.862 267 T HN 0.652 nan 8.240 nan 0.000 0.438 268 G N -1.633 107.395 108.800 0.380 0.000 3.217 268 G HA2 0.501 4.463 3.960 0.003 0.000 0.213 268 G HA3 0.501 4.463 3.960 0.003 0.000 0.213 268 G C -1.357 173.414 174.900 -0.215 0.000 1.294 268 G CA -0.345 44.836 45.100 0.134 0.000 0.987 268 G HN 0.372 nan 8.290 nan 0.000 0.584 269 C N -0.429 118.379 119.300 -0.819 0.000 2.482 269 C HA 0.776 5.238 4.460 0.003 0.000 0.317 269 C C -1.669 172.459 174.990 -1.437 0.000 1.197 269 C CA -0.777 57.746 59.018 -0.825 0.000 1.432 269 C CB -0.123 27.296 27.740 -0.535 0.000 2.062 269 C HN 0.423 nan 8.230 nan 0.000 0.471 270 F N 4.164 124.022 119.950 -0.153 0.000 2.562 270 F HA 0.549 5.078 4.527 0.003 0.000 0.319 270 F C 0.089 175.824 175.800 -0.108 0.000 1.154 270 F CA -0.594 57.346 58.000 -0.101 0.000 0.931 270 F CB 1.112 40.075 39.000 -0.061 0.000 1.198 270 F HN 0.226 nan 8.300 nan 0.000 0.444 271 M N 4.981 124.604 119.600 0.038 0.000 2.149 271 M HA 0.584 5.066 4.480 0.003 0.000 0.342 271 M C -1.686 174.651 176.300 0.062 0.000 1.068 271 M CA -0.686 54.616 55.300 0.004 0.000 0.991 271 M CB 1.396 33.966 32.600 -0.051 0.000 1.596 271 M HN 0.576 nan 8.290 nan 0.000 0.439 272 L N 4.958 126.216 121.223 0.058 0.000 2.381 272 L HA 0.680 5.022 4.340 0.003 0.000 0.268 272 L C -0.618 176.279 176.870 0.046 0.000 0.997 272 L CA -0.231 54.649 54.840 0.066 0.000 0.818 272 L CB 2.174 44.278 42.059 0.074 0.000 1.310 272 L HN 0.718 nan 8.230 nan 0.000 0.416 273 M N 3.200 122.829 119.600 0.048 0.000 2.267 273 M HA 0.419 4.901 4.480 0.003 0.000 0.289 273 M C -1.298 175.031 176.300 0.047 0.000 1.043 273 M CA -0.523 54.800 55.300 0.039 0.000 0.928 273 M CB 1.660 34.276 32.600 0.026 0.000 1.613 273 M HN 0.677 nan 8.290 nan 0.000 0.450 274 N N 3.011 121.738 118.700 0.045 0.000 2.468 274 N HA 0.063 4.806 4.740 0.003 0.000 0.265 274 N C -0.069 175.472 175.510 0.051 0.000 1.199 274 N CA 0.763 53.844 53.050 0.051 0.000 0.928 274 N CB 1.015 39.530 38.487 0.046 0.000 1.059 274 N HN 0.793 nan 8.380 nan 0.000 0.467 275 T N 0.935 115.532 114.554 0.072 0.000 3.248 275 T HA 0.360 4.712 4.350 0.003 0.000 0.271 275 T C 1.163 175.916 174.700 0.089 0.000 1.005 275 T CA 0.104 62.250 62.100 0.077 0.000 0.902 275 T CB -0.276 68.638 68.868 0.075 0.000 1.102 275 T HN 0.633 nan 8.240 nan 0.000 0.548 276 G N 3.396 112.234 108.800 0.063 0.000 2.672 276 G HA2 -0.375 3.587 3.960 0.003 0.000 0.332 276 G HA3 -0.375 3.587 3.960 0.003 0.000 0.332 276 G C 0.466 175.400 174.900 0.056 0.000 1.213 276 G CA 0.738 45.865 45.100 0.046 0.000 0.980 276 G HN 0.709 nan 8.290 nan 0.000 0.548 277 E N 0.338 120.590 120.200 0.085 0.000 2.651 277 E HA 0.361 4.713 4.350 0.003 0.000 0.208 277 E C 0.368 177.125 176.600 0.261 0.000 0.997 277 E CA -0.148 56.325 56.400 0.123 0.000 1.020 277 E CB 0.833 30.563 29.700 0.050 0.000 1.052 277 E HN 0.431 nan 8.360 nan 0.000 0.465 278 K N 1.855 122.398 120.400 0.238 0.000 2.394 278 K HA 0.503 4.825 4.320 0.003 0.000 0.260 278 K C -1.048 175.576 176.600 0.039 0.000 0.967 278 K CA -0.591 55.777 56.287 0.135 0.000 0.855 278 K CB 1.422 33.957 32.500 0.059 0.000 1.101 278 K HN 0.074 nan 8.250 nan 0.000 0.433 279 A N 4.511 127.166 122.820 -0.275 0.000 2.415 279 A HA 0.264 4.586 4.320 0.003 0.000 0.309 279 A C -0.256 177.185 177.584 -0.239 0.000 1.356 279 A CA -0.563 51.140 52.037 -0.558 0.000 0.998 279 A CB 0.198 18.413 19.000 -1.308 0.000 1.145 279 A HN 0.503 nan 8.150 nan 0.000 0.545 280 V N 3.196 123.038 119.914 -0.120 0.000 2.572 280 V HA 0.145 4.267 4.120 0.003 0.000 0.291 280 V C 0.918 176.974 176.094 -0.064 0.000 1.039 280 V CA -0.073 62.189 62.300 -0.062 0.000 1.055 280 V CB 0.965 32.774 31.823 -0.023 0.000 0.969 280 V HN 0.828 nan 8.190 nan 0.000 0.482 281 K N 4.596 124.967 120.400 -0.047 0.000 2.312 281 K HA 0.297 4.619 4.320 0.003 0.000 0.287 281 K C 0.103 176.694 176.600 -0.015 0.000 1.062 281 K CA 0.017 56.281 56.287 -0.038 0.000 0.934 281 K CB 1.069 33.550 32.500 -0.032 0.000 1.027 281 K HN 0.853 nan 8.250 nan 0.000 0.478 282 S N 2.426 118.122 115.700 -0.007 0.000 2.564 282 S HA 0.165 4.637 4.470 0.003 0.000 0.278 282 S C 0.299 174.913 174.600 0.023 0.000 1.333 282 S CA -0.310 57.900 58.200 0.018 0.000 1.048 282 S CB 0.369 63.594 63.200 0.042 0.000 0.900 282 S HN 0.835 nan 8.310 nan 0.000 0.505 283 E N 3.084 123.302 120.200 0.029 0.000 2.660 283 E HA 0.137 4.489 4.350 0.003 0.000 0.216 283 E C -0.475 176.151 176.600 0.043 0.000 0.986 283 E CA -0.007 56.412 56.400 0.031 0.000 1.037 283 E CB 0.241 29.955 29.700 0.022 0.000 1.041 283 E HN 0.690 nan 8.360 nan 0.000 0.480 284 N N -0.056 118.676 118.700 0.053 0.000 2.451 284 N HA 0.165 4.907 4.740 0.003 0.000 0.271 284 N C 0.361 175.923 175.510 0.087 0.000 1.410 284 N CA 0.199 53.281 53.050 0.054 0.000 0.884 284 N CB 1.777 40.282 38.487 0.031 0.000 1.332 284 N HN 0.133 nan 8.380 nan 0.000 0.498 285 G N 0.769 109.662 108.800 0.156 0.000 2.160 285 G HA2 -0.258 3.704 3.960 0.003 0.000 0.244 285 G HA3 -0.258 3.704 3.960 0.003 0.000 0.244 285 G C -0.275 174.888 174.900 0.438 0.000 1.022 285 G CA -0.011 45.288 45.100 0.333 0.000 0.741 285 G HN 0.253 nan 8.290 nan 0.000 0.508 286 L N -0.471 120.910 121.223 0.263 0.000 2.334 286 L HA 0.726 5.068 4.340 0.003 0.000 0.272 286 L C 0.829 177.823 176.870 0.207 0.000 1.020 286 L CA -1.249 53.741 54.840 0.251 0.000 0.812 286 L CB 1.523 43.662 42.059 0.133 0.000 1.264 286 L HN 0.078 nan 8.230 nan 0.000 0.439 287 L N 0.374 121.734 121.223 0.228 0.000 2.343 287 L HA 0.499 4.841 4.340 0.003 0.000 0.275 287 L C -0.031 176.882 176.870 0.072 0.000 1.056 287 L CA -0.540 54.374 54.840 0.124 0.000 0.804 287 L CB 1.280 43.440 42.059 0.167 0.000 1.203 287 L HN 0.467 nan 8.230 nan 0.000 0.440 288 T N 0.767 115.322 114.554 0.001 0.000 2.767 288 T HA 0.513 4.865 4.350 0.003 0.000 0.288 288 T C 0.005 174.689 174.700 -0.027 0.000 0.963 288 T CA -0.201 61.882 62.100 -0.028 0.000 1.019 288 T CB 1.420 70.234 68.868 -0.090 0.000 0.923 288 T HN 0.753 nan 8.240 nan 0.000 0.468 289 T N 2.001 116.573 114.554 0.030 0.000 2.645 289 T HA 0.601 4.954 4.350 0.003 0.000 0.300 289 T C -1.337 173.443 174.700 0.132 0.000 1.210 289 T CA -0.654 61.476 62.100 0.050 0.000 1.034 289 T CB 0.790 69.672 68.868 0.024 0.000 1.537 289 T HN 0.447 nan 8.240 nan 0.000 0.492 290 I N 1.539 122.146 120.570 0.061 0.000 2.460 290 I HA 0.739 4.911 4.170 0.003 0.000 0.298 290 I C 0.242 176.347 176.117 -0.020 0.000 0.989 290 I CA -0.782 60.527 61.300 0.015 0.000 1.173 290 I CB 1.493 39.464 38.000 -0.048 0.000 1.338 290 I HN 0.749 nan 8.210 nan 0.000 0.456 291 A N 4.595 127.389 122.820 -0.043 0.000 2.524 291 A HA 0.782 5.104 4.320 0.003 0.000 0.289 291 A C -1.269 176.290 177.584 -0.041 0.000 1.248 291 A CA -0.476 51.550 52.037 -0.017 0.000 0.712 291 A CB 1.290 20.308 19.000 0.030 0.000 1.312 291 A HN 0.741 nan 8.150 nan 0.000 0.441 292 C N -0.126 119.183 119.300 0.014 0.000 2.366 292 C HA 0.791 5.253 4.460 0.003 0.000 0.345 292 C C 1.124 176.182 174.990 0.113 0.000 1.209 292 C CA -0.266 58.759 59.018 0.011 0.000 2.050 292 C CB 0.597 28.287 27.740 -0.083 0.000 2.359 292 C HN 1.088 nan 8.230 nan 0.000 0.527 293 G N 1.447 110.281 108.800 0.056 0.000 2.502 293 G HA2 0.493 4.455 3.960 0.003 0.000 0.305 293 G HA3 0.493 4.455 3.960 0.003 0.000 0.305 293 G C -1.711 173.295 174.900 0.177 0.000 1.190 293 G CA -0.847 44.297 45.100 0.073 0.000 0.933 293 G HN 0.523 nan 8.290 nan 0.000 0.503 294 P HA -0.023 nan 4.420 nan 0.000 0.231 294 P C 0.816 178.246 177.300 0.217 0.000 1.154 294 P CA 1.225 64.443 63.100 0.197 0.000 0.762 294 P CB 0.097 31.840 31.700 0.072 0.000 0.790 295 T N -5.512 109.133 114.554 0.153 0.000 3.332 295 T HA 0.489 4.841 4.350 0.003 0.000 0.304 295 T C 1.080 175.809 174.700 0.049 0.000 0.971 295 T CA 0.122 62.290 62.100 0.113 0.000 0.954 295 T CB 0.239 69.147 68.868 0.066 0.000 1.175 295 T HN 0.168 nan 8.240 nan 0.000 0.519 296 G N 2.604 111.412 108.800 0.012 0.000 2.134 296 G HA2 -0.200 3.762 3.960 0.003 0.000 0.209 296 G HA3 -0.200 3.762 3.960 0.003 0.000 0.209 296 G C -0.166 174.696 174.900 -0.065 0.000 0.993 296 G CA -0.031 45.012 45.100 -0.096 0.000 0.669 296 G HN 0.834 nan 8.290 nan 0.000 0.519 297 E N 0.947 121.118 120.200 -0.047 0.000 2.283 297 E HA 0.525 4.877 4.350 0.003 0.000 0.271 297 E C 0.444 176.950 176.600 -0.156 0.000 1.031 297 E CA -0.732 55.608 56.400 -0.100 0.000 0.868 297 E CB 1.748 31.393 29.700 -0.091 0.000 1.094 297 E HN 0.390 nan 8.360 nan 0.000 0.401 298 V N 3.258 123.012 119.914 -0.266 0.000 2.583 298 V HA -0.092 4.030 4.120 0.003 0.000 0.302 298 V C 0.114 175.995 176.094 -0.355 0.000 1.033 298 V CA 0.649 62.724 62.300 -0.374 0.000 1.194 298 V CB -1.080 30.419 31.823 -0.540 0.000 0.879 298 V HN 0.601 nan 8.190 nan 0.000 0.482 299 N N 2.825 121.322 118.700 -0.338 0.000 2.405 299 N HA 0.648 5.390 4.740 0.003 0.000 0.285 299 N C -1.048 174.248 175.510 -0.356 0.000 1.262 299 N CA -0.612 52.272 53.050 -0.276 0.000 0.773 299 N CB 1.595 40.027 38.487 -0.091 0.000 1.490 299 N HN 0.446 nan 8.380 nan 0.000 0.486 300 Y N 0.105 120.384 120.300 -0.036 0.000 2.618 300 Y HA 0.857 5.410 4.550 0.004 0.000 0.326 300 Y C 0.173 176.062 175.900 -0.018 0.000 1.168 300 Y CA -0.700 57.376 58.100 -0.039 0.000 1.269 300 Y CB 1.285 39.715 38.460 -0.050 0.000 1.388 300 Y HN 0.566 nan 8.280 nan 0.000 0.528 301 A N 0.217 123.156 122.820 0.198 0.000 2.583 301 A HA 0.611 4.933 4.320 0.003 0.000 0.292 301 A C -2.250 175.382 177.584 0.079 0.000 1.045 301 A CA -0.786 51.315 52.037 0.107 0.000 0.672 301 A CB 0.673 19.724 19.000 0.085 0.000 1.283 301 A HN 0.608 nan 8.150 nan 0.000 0.419 302 L N 1.326 122.589 121.223 0.066 0.000 2.295 302 L HA 0.661 5.003 4.340 0.003 0.000 0.285 302 L C 0.236 177.158 176.870 0.087 0.000 1.035 302 L CA -0.229 54.650 54.840 0.065 0.000 0.806 302 L CB 1.654 43.743 42.059 0.049 0.000 1.214 302 L HN 0.882 nan 8.230 nan 0.000 0.426 303 E N 2.070 122.343 120.200 0.122 0.000 2.266 303 E HA 0.607 4.959 4.350 0.003 0.000 0.268 303 E C -0.903 175.824 176.600 0.212 0.000 0.879 303 E CA -0.805 55.694 56.400 0.164 0.000 0.762 303 E CB 2.218 32.036 29.700 0.197 0.000 1.199 303 E HN 0.652 nan 8.360 nan 0.000 0.422 304 G N 1.982 110.885 108.800 0.172 0.000 2.533 304 G HA2 0.617 4.579 3.960 0.003 0.000 0.310 304 G HA3 0.617 4.579 3.960 0.003 0.000 0.310 304 G C -1.025 173.930 174.900 0.091 0.000 1.266 304 G CA -0.357 44.812 45.100 0.115 0.000 0.967 304 G HN 0.506 nan 8.290 nan 0.000 0.493 305 A N 2.178 125.072 122.820 0.124 0.000 2.318 305 A HA 0.761 5.083 4.320 0.003 0.000 0.324 305 A C -0.669 176.651 177.584 -0.439 0.000 1.170 305 A CA -0.579 51.477 52.037 0.031 0.000 0.810 305 A CB 1.835 21.164 19.000 0.547 0.000 1.198 305 A HN 0.814 nan 8.150 nan 0.000 0.484 306 V N 3.992 123.559 119.914 -0.579 0.000 2.376 306 V HA 0.244 4.366 4.120 0.003 0.000 0.287 306 V C 0.253 176.161 176.094 -0.309 0.000 1.015 306 V CA -0.276 61.704 62.300 -0.532 0.000 0.834 306 V CB 0.757 32.327 31.823 -0.422 0.000 1.001 306 V HN 0.881 nan 8.190 nan 0.000 0.428 307 F N 2.984 122.879 119.950 -0.091 0.000 2.134 307 F HA 0.062 4.591 4.527 0.003 0.000 0.299 307 F C 1.122 177.025 175.800 0.172 0.000 1.097 307 F CA 0.980 59.073 58.000 0.155 0.000 1.264 307 F CB -0.194 38.882 39.000 0.127 0.000 1.001 307 F HN 0.259 nan 8.300 nan 0.000 0.479 308 M N -0.999 118.743 119.600 0.237 0.000 2.253 308 M HA 0.566 5.048 4.480 0.003 0.000 0.314 308 M C 0.261 176.624 176.300 0.105 0.000 1.019 308 M CA -0.318 55.085 55.300 0.171 0.000 0.932 308 M CB 1.510 34.217 32.600 0.177 0.000 1.606 308 M HN 0.105 nan 8.290 nan 0.000 0.430 309 A N 2.602 125.483 122.820 0.101 0.000 1.663 309 A HA 0.535 4.857 4.320 0.003 0.000 0.152 309 A C 1.385 179.037 177.584 0.114 0.000 1.634 309 A CA 0.599 52.696 52.037 0.100 0.000 1.780 309 A CB -0.872 18.177 19.000 0.081 0.000 1.649 309 A HN 0.768 nan 8.150 nan 0.000 1.147 310 G N 0.250 109.131 108.800 0.134 0.000 2.498 310 G HA2 0.150 4.112 3.960 0.003 0.000 0.219 310 G HA3 0.150 4.112 3.960 0.003 0.000 0.219 310 G C 1.410 176.367 174.900 0.094 0.000 1.119 310 G CA 1.700 46.875 45.100 0.125 0.000 0.766 310 G HN 1.033 nan 8.290 nan 0.000 0.552 311 A N 0.741 123.607 122.820 0.077 0.000 1.968 311 A HA 0.109 4.431 4.320 0.003 0.000 0.217 311 A C 2.654 180.213 177.584 -0.041 0.000 1.169 311 A CA 1.865 53.912 52.037 0.017 0.000 0.638 311 A CB -0.399 18.596 19.000 -0.008 0.000 0.812 311 A HN 0.277 nan 8.150 nan 0.000 0.446 312 S N 0.175 115.845 115.700 -0.050 0.000 2.383 312 S HA -0.160 4.312 4.470 0.003 0.000 0.229 312 S C 1.701 176.381 174.600 0.133 0.000 1.030 312 S CA 1.546 59.733 58.200 -0.021 0.000 1.002 312 S CB -0.371 62.880 63.200 0.085 0.000 0.829 312 S HN 0.448 nan 8.310 nan 0.000 0.467 313 I N 1.837 122.470 120.570 0.105 0.000 2.252 313 I HA -0.114 4.058 4.170 0.003 0.000 0.245 313 I C 2.452 178.620 176.117 0.085 0.000 1.102 313 I CA 1.094 62.458 61.300 0.107 0.000 1.385 313 I CB -1.184 36.875 38.000 0.098 0.000 1.064 313 I HN 0.307 nan 8.210 nan 0.000 0.414 314 Q N -1.421 118.422 119.800 0.073 0.000 2.224 314 Q HA -0.250 4.092 4.340 0.003 0.000 0.203 314 Q C 2.139 178.178 176.000 0.064 0.000 0.970 314 Q CA 1.449 57.283 55.803 0.053 0.000 0.865 314 Q CB -0.218 28.545 28.738 0.042 0.000 0.922 314 Q HN 0.644 nan 8.270 nan 0.000 0.445 315 W N 0.766 121.986 121.300 -0.134 0.000 2.378 315 W HA -0.149 4.514 4.660 0.004 0.000 0.313 315 W C 1.355 177.830 176.519 -0.072 0.000 1.197 315 W CA 1.133 58.388 57.345 -0.150 0.000 1.304 315 W CB -0.295 28.975 29.460 -0.317 0.000 1.148 315 W HN 0.005 nan 8.180 nan 0.000 0.494 316 L N 0.653 121.828 121.223 -0.080 0.000 2.129 316 L HA -0.236 4.107 4.340 0.003 0.000 0.212 316 L C 2.802 179.549 176.870 -0.206 0.000 1.087 316 L CA 1.743 56.434 54.840 -0.249 0.000 0.757 316 L CB -1.059 40.964 42.059 -0.059 0.000 0.896 316 L HN 0.089 nan 8.230 nan 0.000 0.434 317 R N 0.137 120.577 120.500 -0.100 0.000 2.055 317 R HA -0.129 4.213 4.340 0.003 0.000 0.228 317 R C 1.757 177.994 176.300 -0.104 0.000 1.143 317 R CA 1.832 57.884 56.100 -0.080 0.000 0.945 317 R CB 0.034 30.323 30.300 -0.017 0.000 0.841 317 R HN 0.335 nan 8.270 nan 0.000 0.429 318 D N -0.338 120.005 120.400 -0.095 0.000 2.262 318 D HA -0.064 4.578 4.640 0.003 0.000 0.212 318 D C 1.801 178.027 176.300 -0.124 0.000 0.964 318 D CA 0.788 54.740 54.000 -0.079 0.000 0.875 318 D CB 0.168 40.953 40.800 -0.025 0.000 0.996 318 D HN 0.272 nan 8.370 nan 0.000 0.497 319 E N 0.513 120.586 120.200 -0.212 0.000 2.065 319 E HA 0.039 4.391 4.350 0.003 0.000 0.191 319 E C 2.107 178.498 176.600 -0.348 0.000 0.960 319 E CA 0.394 56.649 56.400 -0.241 0.000 0.824 319 E CB -0.256 29.316 29.700 -0.214 0.000 0.793 319 E HN 0.142 nan 8.360 nan 0.000 0.459 320 M N 0.516 119.737 119.600 -0.631 0.000 2.296 320 M HA -0.005 4.477 4.480 0.003 0.000 0.265 320 M C 0.824 176.907 176.300 -0.360 0.000 1.064 320 M CA 0.784 55.730 55.300 -0.591 0.000 1.109 320 M CB -0.816 31.207 32.600 -0.961 0.000 1.396 320 M HN 0.103 nan 8.290 nan 0.000 0.430 321 K N -0.381 119.830 120.400 -0.315 0.000 3.160 321 K HA -0.180 4.142 4.320 0.003 0.000 0.280 321 K C 0.764 177.244 176.600 -0.200 0.000 1.154 321 K CA 0.085 56.248 56.287 -0.207 0.000 0.822 321 K CB -1.512 30.895 32.500 -0.155 0.000 1.239 321 K HN 0.321 nan 8.250 nan 0.000 0.489 322 L N 0.086 121.166 121.223 -0.239 0.000 2.141 322 L HA 0.015 4.357 4.340 0.003 0.000 0.209 322 L C 1.459 178.164 176.870 -0.274 0.000 1.094 322 L CA 1.121 55.811 54.840 -0.250 0.000 0.763 322 L CB -0.398 41.505 42.059 -0.260 0.000 0.908 322 L HN 0.345 nan 8.230 nan 0.000 0.437 323 I N -5.216 115.237 120.570 -0.196 0.000 2.957 323 I HA 0.378 4.550 4.170 0.003 0.000 0.310 323 I C 0.214 176.305 176.117 -0.043 0.000 1.063 323 I CA -0.824 60.404 61.300 -0.120 0.000 1.033 323 I CB 1.494 39.462 38.000 -0.053 0.000 1.230 323 I HN -0.184 nan 8.210 nan 0.000 0.447 324 N N 0.728 119.442 118.700 0.023 0.000 2.368 324 N HA 0.186 4.928 4.740 0.003 0.000 0.178 324 N C -0.700 174.839 175.510 0.047 0.000 1.076 324 N CA 0.388 53.454 53.050 0.026 0.000 0.889 324 N CB 0.344 38.852 38.487 0.034 0.000 1.040 324 N HN 0.620 nan 8.380 nan 0.000 0.463 325 D N -1.329 119.120 120.400 0.081 0.000 2.753 325 D HA 0.324 4.966 4.640 0.003 0.000 0.224 325 D C 0.221 176.600 176.300 0.132 0.000 1.213 325 D CA -0.485 53.583 54.000 0.112 0.000 0.833 325 D CB 2.387 43.289 40.800 0.171 0.000 1.607 325 D HN -0.087 nan 8.370 nan 0.000 0.463 326 A N 1.569 124.470 122.820 0.134 0.000 1.972 326 A HA -0.245 4.077 4.320 0.003 0.000 0.219 326 A C 1.812 179.512 177.584 0.193 0.000 1.169 326 A CA 1.342 53.462 52.037 0.139 0.000 0.635 326 A CB -0.635 18.439 19.000 0.124 0.000 0.810 326 A HN 0.667 nan 8.150 nan 0.000 0.446 327 Y N 1.639 121.976 120.300 0.063 0.000 2.128 327 Y HA -0.236 4.316 4.550 0.003 0.000 0.284 327 Y C 1.534 177.485 175.900 0.084 0.000 1.154 327 Y CA 1.892 60.029 58.100 0.061 0.000 1.149 327 Y CB -0.510 37.973 38.460 0.038 0.000 0.976 327 Y HN 0.380 nan 8.280 nan 0.000 0.505 328 D N -0.502 119.878 120.400 -0.033 0.000 2.357 328 D HA -0.164 4.478 4.640 0.003 0.000 0.216 328 D C 2.369 178.757 176.300 0.146 0.000 0.973 328 D CA 1.311 55.295 54.000 -0.027 0.000 0.912 328 D CB -0.433 40.513 40.800 0.244 0.000 0.900 328 D HN 0.564 nan 8.370 nan 0.000 0.501 329 S N -0.044 115.724 115.700 0.114 0.000 2.402 329 S HA -0.173 4.299 4.470 0.003 0.000 0.229 329 S C 1.905 176.517 174.600 0.020 0.000 1.021 329 S CA 0.884 59.161 58.200 0.127 0.000 0.974 329 S CB -0.179 63.078 63.200 0.094 0.000 0.800 329 S HN 0.271 nan 8.310 nan 0.000 0.484 330 E N 0.222 120.395 120.200 -0.045 0.000 2.051 330 E HA -0.199 4.153 4.350 0.003 0.000 0.192 330 E C 1.898 178.395 176.600 -0.171 0.000 0.991 330 E CA 1.308 57.657 56.400 -0.085 0.000 0.799 330 E CB -0.341 29.335 29.700 -0.039 0.000 0.748 330 E HN 0.729 nan 8.360 nan 0.000 0.449 331 Y N -0.347 119.737 120.300 -0.360 0.000 2.181 331 Y HA -0.231 4.321 4.550 0.004 0.000 0.288 331 Y C 1.674 177.241 175.900 -0.555 0.000 1.146 331 Y CA 1.807 59.612 58.100 -0.491 0.000 1.164 331 Y CB -0.222 37.854 38.460 -0.641 0.000 0.982 331 Y HN 0.055 nan 8.280 nan 0.000 0.515 332 F N -0.333 119.489 119.950 -0.214 0.000 2.206 332 F HA -0.005 4.524 4.527 0.003 0.000 0.298 332 F C 2.557 178.130 175.800 -0.379 0.000 1.090 332 F CA 1.050 58.861 58.000 -0.315 0.000 1.323 332 F CB -1.091 37.813 39.000 -0.160 0.000 1.028 332 F HN 0.108 nan 8.300 nan 0.000 0.492 333 A N -0.124 122.579 122.820 -0.194 0.000 2.019 333 A HA -0.188 4.134 4.320 0.003 0.000 0.219 333 A C 2.204 179.453 177.584 -0.558 0.000 1.164 333 A CA 2.176 53.967 52.037 -0.409 0.000 0.644 333 A CB -1.345 17.303 19.000 -0.586 0.000 0.805 333 A HN 0.435 nan 8.150 nan 0.000 0.449 334 T N -2.864 111.375 114.554 -0.524 0.000 3.035 334 T HA 0.047 4.399 4.350 0.003 0.000 0.259 334 T C 1.610 176.104 174.700 -0.342 0.000 1.078 334 T CA 0.983 62.822 62.100 -0.434 0.000 1.132 334 T CB -0.248 68.419 68.868 -0.335 0.000 0.900 334 T HN 0.442 nan 8.240 nan 0.000 0.480 335 K N 1.256 121.407 120.400 -0.415 0.000 2.520 335 K HA -0.009 4.313 4.320 0.003 0.000 0.197 335 K C 1.861 178.321 176.600 -0.233 0.000 1.044 335 K CA 1.205 57.289 56.287 -0.339 0.000 0.938 335 K CB -0.224 32.068 32.500 -0.347 0.000 0.767 335 K HN 0.566 nan 8.250 nan 0.000 0.481 336 V N -4.636 115.138 119.914 -0.233 0.000 3.548 336 V HA 0.133 4.255 4.120 0.003 0.000 0.279 336 V C 0.709 176.755 176.094 -0.079 0.000 1.446 336 V CA -0.012 62.177 62.300 -0.185 0.000 1.023 336 V CB 0.447 32.075 31.823 -0.326 0.000 0.820 336 V HN 0.201 nan 8.190 nan 0.000 0.438 337 Q N 1.381 121.145 119.800 -0.060 0.000 2.451 337 Q HA -0.263 4.079 4.340 0.003 0.000 0.176 337 Q C 0.465 176.516 176.000 0.085 0.000 2.730 337 Q CA 2.414 58.235 55.803 0.031 0.000 0.574 337 Q CB -1.099 27.665 28.738 0.042 0.000 0.548 337 Q HN 1.003 nan 8.270 nan 0.000 0.607 338 N N -1.760 116.991 118.700 0.086 0.000 2.610 338 N HA 0.234 4.976 4.740 0.003 0.000 0.264 338 N C 0.116 175.728 175.510 0.170 0.000 1.348 338 N CA 0.221 53.352 53.050 0.136 0.000 0.819 338 N CB 1.075 39.641 38.487 0.132 0.000 1.521 338 N HN 0.087 nan 8.380 nan 0.000 0.497 339 T N -1.429 113.217 114.554 0.153 0.000 3.129 339 T HA 0.043 4.395 4.350 0.003 0.000 0.251 339 T C 0.494 175.291 174.700 0.162 0.000 1.117 339 T CA 0.657 62.865 62.100 0.180 0.000 1.034 339 T CB -0.755 68.172 68.868 0.098 0.000 0.968 339 T HN 0.738 nan 8.240 nan 0.000 0.526 340 N N 0.084 118.846 118.700 0.103 0.000 2.776 340 N HA -0.164 4.578 4.740 0.003 0.000 0.250 340 N C 0.956 176.386 175.510 -0.133 0.000 1.112 340 N CA 1.512 54.515 53.050 -0.077 0.000 0.733 340 N CB -1.491 36.726 38.487 -0.451 0.000 1.097 340 N HN 1.092 nan 8.380 nan 0.000 0.558 341 G N -3.195 105.526 108.800 -0.132 0.000 2.194 341 G HA2 -0.255 3.707 3.960 0.003 0.000 0.236 341 G HA3 -0.255 3.707 3.960 0.003 0.000 0.236 341 G C 0.081 174.799 174.900 -0.304 0.000 0.987 341 G CA 0.114 45.084 45.100 -0.217 0.000 0.635 341 G HN 0.689 nan 8.290 nan 0.000 0.520 342 V N 1.020 120.812 119.914 -0.203 0.000 2.686 342 V HA 0.600 4.722 4.120 0.003 0.000 0.295 342 V C 0.165 176.202 176.094 -0.096 0.000 1.055 342 V CA -0.144 62.095 62.300 -0.101 0.000 1.050 342 V CB 1.006 32.837 31.823 0.014 0.000 0.984 342 V HN 0.227 nan 8.190 nan 0.000 0.482 343 Y N 1.992 122.379 120.300 0.144 0.000 2.499 343 Y HA 0.646 5.198 4.550 0.003 0.000 0.347 343 Y C -0.125 175.912 175.900 0.229 0.000 0.987 343 Y CA -1.220 56.986 58.100 0.176 0.000 1.044 343 Y CB 2.322 40.821 38.460 0.064 0.000 1.245 343 Y HN 0.257 nan 8.280 nan 0.000 0.461 344 V N 3.552 123.736 119.914 0.450 0.000 2.357 344 V HA 0.272 4.394 4.120 0.003 0.000 0.281 344 V C -0.817 175.453 176.094 0.294 0.000 1.015 344 V CA -0.919 61.566 62.300 0.308 0.000 0.827 344 V CB 1.194 33.190 31.823 0.289 0.000 1.018 344 V HN 0.526 nan 8.190 nan 0.000 0.432 345 V N 7.861 127.858 119.914 0.137 0.000 2.338 345 V HA 0.226 4.348 4.120 0.003 0.000 0.255 345 V C -1.634 174.448 176.094 -0.019 0.000 1.082 345 V CA -1.272 61.039 62.300 0.019 0.000 0.951 345 V CB 1.041 32.764 31.823 -0.167 0.000 1.102 345 V HN 0.715 nan 8.190 nan 0.000 0.489 346 P HA 0.227 nan 4.420 nan 0.000 0.220 346 P C 0.194 177.594 177.300 0.166 0.000 1.806 346 P CA -0.084 63.140 63.100 0.207 0.000 0.976 346 P CB 0.377 32.332 31.700 0.426 0.000 1.952 347 A N 0.645 123.408 122.820 -0.095 0.000 3.197 347 A HA 0.254 4.576 4.320 0.003 0.000 0.263 347 A C 0.769 178.297 177.584 -0.094 0.000 1.524 347 A CA -0.508 51.505 52.037 -0.040 0.000 1.176 347 A CB -1.413 17.527 19.000 -0.100 0.000 1.096 347 A HN 0.135 nan 8.150 nan 0.000 0.655 348 F N 0.339 120.216 119.950 -0.122 0.000 2.408 348 F HA -0.073 4.457 4.527 0.004 0.000 0.300 348 F C 2.126 177.863 175.800 -0.105 0.000 1.090 348 F CA 1.913 59.806 58.000 -0.178 0.000 1.427 348 F CB 0.106 38.949 39.000 -0.262 0.000 1.070 348 F HN 0.476 nan 8.300 nan 0.000 0.549 349 T N -2.570 112.068 114.554 0.139 0.000 3.672 349 T HA 0.598 4.950 4.350 0.003 0.000 0.296 349 T C 0.305 175.087 174.700 0.137 0.000 0.979 349 T CA -0.040 62.098 62.100 0.064 0.000 1.013 349 T CB -0.154 68.671 68.868 -0.072 0.000 1.184 349 T HN 0.521 nan 8.240 nan 0.000 0.477 350 G N 1.377 110.272 108.800 0.158 0.000 2.685 350 G HA2 0.005 3.967 3.960 0.003 0.000 0.387 350 G HA3 0.005 3.967 3.960 0.003 0.000 0.387 350 G C -1.180 173.833 174.900 0.188 0.000 1.324 350 G CA -0.785 44.422 45.100 0.179 0.000 0.878 350 G HN 0.646 nan 8.290 nan 0.000 0.527 351 L N 1.572 122.832 121.223 0.063 0.000 2.305 351 L HA 0.633 4.975 4.340 0.003 0.000 0.284 351 L C 1.472 178.100 176.870 -0.403 0.000 1.013 351 L CA -0.128 54.638 54.840 -0.124 0.000 0.819 351 L CB 1.236 43.231 42.059 -0.106 0.000 1.227 351 L HN 1.038 nan 8.230 nan 0.000 0.417 352 G N 1.976 110.113 108.800 -1.105 0.000 3.086 352 G HA2 0.466 4.428 3.960 0.003 0.000 0.159 352 G HA3 0.466 4.428 3.960 0.003 0.000 0.159 352 G C 0.064 173.844 174.900 -1.867 0.000 1.654 352 G CA -0.012 43.975 45.100 -1.855 0.000 1.078 352 G HN 0.693 nan 8.290 nan 0.000 0.558 353 A N 0.564 122.184 122.820 -2.000 0.000 2.511 353 A HA 0.480 4.802 4.320 0.003 0.000 0.242 353 A C -1.588 175.525 177.584 -0.786 0.000 1.069 353 A CA -0.463 50.798 52.037 -1.292 0.000 0.763 353 A CB 0.326 19.050 19.000 -0.460 0.000 1.001 353 A HN 0.341 nan 8.150 nan 0.000 0.498 354 P HA 0.193 nan 4.420 nan 0.000 0.269 354 P C -0.102 176.880 177.300 -0.529 0.000 1.478 354 P CA 0.291 63.053 63.100 -0.564 0.000 1.045 354 P CB -0.020 31.472 31.700 -0.345 0.000 1.512 355 Y N -1.396 118.621 120.300 -0.471 0.000 2.231 355 Y HA 0.069 4.621 4.550 0.003 0.000 0.294 355 Y C 0.591 176.440 175.900 -0.085 0.000 1.120 355 Y CA 0.292 58.261 58.100 -0.217 0.000 1.141 355 Y CB -1.021 37.332 38.460 -0.177 0.000 1.022 355 Y HN -0.143 nan 8.280 nan 0.000 0.523 356 W N 1.682 123.057 121.300 0.125 0.000 5.822 356 W HA -0.208 4.453 4.660 0.002 0.000 0.422 356 W C -0.713 175.862 176.519 0.093 0.000 1.673 356 W CA 0.339 57.742 57.345 0.095 0.000 0.989 356 W CB -1.311 28.218 29.460 0.114 0.000 2.899 356 W HN 0.103 nan 8.180 nan 0.000 1.375 357 D N 0.886 121.396 120.400 0.183 0.000 2.469 357 D HA 0.323 4.965 4.640 0.003 0.000 0.251 357 D C -1.360 174.947 176.300 0.011 0.000 1.173 357 D CA -2.477 51.592 54.000 0.115 0.000 0.882 357 D CB 1.538 42.411 40.800 0.123 0.000 1.129 357 D HN -0.129 nan 8.370 nan 0.000 0.549 358 P HA 0.050 nan 4.420 nan 0.000 0.253 358 P C 0.024 177.084 177.300 -0.399 0.000 1.281 358 P CA 0.241 63.162 63.100 -0.299 0.000 0.792 358 P CB -0.107 31.337 31.700 -0.427 0.000 1.193 359 Y N -0.673 119.701 120.300 0.122 0.000 2.444 359 Y HA 0.450 5.002 4.550 0.003 0.000 0.252 359 Y C 1.602 177.589 175.900 0.145 0.000 1.091 359 Y CA -0.924 57.258 58.100 0.137 0.000 1.276 359 Y CB -0.757 37.797 38.460 0.156 0.000 1.170 359 Y HN -0.118 nan 8.280 nan 0.000 0.517 360 A N 1.689 124.638 122.820 0.214 0.000 2.425 360 A HA 0.529 4.851 4.320 0.003 0.000 0.242 360 A C 0.435 178.064 177.584 0.075 0.000 1.077 360 A CA -0.066 52.044 52.037 0.121 0.000 0.781 360 A CB 0.360 19.357 19.000 -0.005 0.000 1.020 360 A HN 0.213 nan 8.150 nan 0.000 0.494 361 R N -0.010 120.473 120.500 -0.029 0.000 2.836 361 R HA 0.477 4.819 4.340 0.003 0.000 0.269 361 R C 0.371 176.445 176.300 -0.378 0.000 1.010 361 R CA -0.178 55.825 56.100 -0.163 0.000 0.930 361 R CB 1.478 31.716 30.300 -0.103 0.000 1.218 361 R HN 0.986 nan 8.270 nan 0.000 0.473 362 G N 0.076 108.527 108.800 -0.581 0.000 2.647 362 G HA2 0.369 4.332 3.960 0.003 0.000 0.234 362 G HA3 0.369 4.332 3.960 0.003 0.000 0.234 362 G C -0.732 173.763 174.900 -0.675 0.000 1.252 362 G CA 0.387 45.007 45.100 -0.801 0.000 0.846 362 G HN 0.627 nan 8.290 nan 0.000 0.589 363 A N 0.571 123.036 122.820 -0.591 0.000 2.565 363 A HA 0.577 4.899 4.320 0.003 0.000 0.298 363 A C -0.791 176.477 177.584 -0.526 0.000 1.062 363 A CA -0.612 51.035 52.037 -0.649 0.000 0.723 363 A CB 0.885 19.462 19.000 -0.704 0.000 1.282 363 A HN 0.681 nan 8.150 nan 0.000 0.400 364 I N 1.663 121.891 120.570 -0.570 0.000 2.412 364 I HA 0.678 4.850 4.170 0.003 0.000 0.296 364 I C -0.969 174.882 176.117 -0.444 0.000 0.987 364 I CA -0.463 60.660 61.300 -0.295 0.000 1.180 364 I CB 1.576 39.496 38.000 -0.133 0.000 1.340 364 I HN 0.605 nan 8.210 nan 0.000 0.455 365 F N 1.404 121.338 119.950 -0.026 0.000 2.620 365 F HA 0.615 5.144 4.527 0.003 0.000 0.320 365 F C 0.888 176.668 175.800 -0.033 0.000 1.069 365 F CA -0.933 57.045 58.000 -0.037 0.000 0.953 365 F CB 1.679 40.660 39.000 -0.031 0.000 1.322 365 F HN 0.583 nan 8.300 nan 0.000 0.479 366 G N 1.575 110.494 108.800 0.198 0.000 2.272 366 G HA2 -0.244 3.718 3.960 0.003 0.000 0.280 366 G HA3 -0.244 3.718 3.960 0.003 0.000 0.280 366 G C -0.817 174.080 174.900 -0.005 0.000 1.067 366 G CA -0.410 44.727 45.100 0.060 0.000 0.902 366 G HN 0.470 nan 8.290 nan 0.000 0.500 367 L N 0.634 121.852 121.223 -0.009 0.000 2.375 367 L HA 0.833 5.175 4.340 0.003 0.000 0.271 367 L C 0.982 177.826 176.870 -0.043 0.000 1.107 367 L CA 0.241 55.058 54.840 -0.038 0.000 0.806 367 L CB 1.646 43.683 42.059 -0.037 0.000 1.146 367 L HN 0.471 nan 8.230 nan 0.000 0.447 368 T N -2.587 111.931 114.554 -0.060 0.000 2.816 368 T HA 0.406 4.758 4.350 0.003 0.000 0.299 368 T C 0.755 175.422 174.700 -0.055 0.000 1.230 368 T CA -1.069 60.999 62.100 -0.053 0.000 1.007 368 T CB 1.367 70.201 68.868 -0.057 0.000 1.289 368 T HN 0.536 nan 8.240 nan 0.000 0.508 369 R N 0.441 120.917 120.500 -0.041 0.000 2.154 369 R HA -0.011 4.331 4.340 0.003 0.000 0.248 369 R C 1.914 178.192 176.300 -0.037 0.000 1.155 369 R CA 1.606 57.686 56.100 -0.034 0.000 0.979 369 R CB -0.724 29.562 30.300 -0.023 0.000 0.869 369 R HN 0.770 nan 8.270 nan 0.000 0.452 370 G N 0.980 109.748 108.800 -0.053 0.000 3.434 370 G HA2 0.233 4.195 3.960 0.003 0.000 0.258 370 G HA3 0.233 4.195 3.960 0.003 0.000 0.258 370 G C 0.065 174.911 174.900 -0.090 0.000 1.128 370 G CA -0.400 44.670 45.100 -0.049 0.000 0.792 370 G HN -0.029 nan 8.290 nan 0.000 0.539 371 V N 1.878 121.709 119.914 -0.139 0.000 2.614 371 V HA 0.291 4.413 4.120 0.003 0.000 0.291 371 V C 0.237 176.361 176.094 0.050 0.000 1.049 371 V CA -0.495 61.675 62.300 -0.217 0.000 1.038 371 V CB 0.876 32.600 31.823 -0.166 0.000 0.980 371 V HN 0.656 nan 8.190 nan 0.000 0.481 372 N N 3.860 122.786 118.700 0.377 0.000 3.091 372 N HA 0.638 5.381 4.740 0.003 0.000 0.329 372 N C 0.856 176.455 175.510 0.148 0.000 1.430 372 N CA -0.189 52.987 53.050 0.211 0.000 0.755 372 N CB 0.930 39.502 38.487 0.142 0.000 1.626 372 N HN 0.444 nan 8.380 nan 0.000 0.614 373 A N 0.111 122.940 122.820 0.015 0.000 1.884 373 A HA -0.284 4.038 4.320 0.003 0.000 0.219 373 A C 1.674 179.203 177.584 -0.092 0.000 1.197 373 A CA 2.149 54.147 52.037 -0.064 0.000 0.637 373 A CB -1.374 17.543 19.000 -0.139 0.000 0.827 373 A HN 0.724 nan 8.150 nan 0.000 0.450 374 N N -0.462 118.154 118.700 -0.140 0.000 2.149 374 N HA -0.158 4.584 4.740 0.003 0.000 0.188 374 N C 1.429 176.798 175.510 -0.234 0.000 1.019 374 N CA 1.849 54.786 53.050 -0.187 0.000 0.857 374 N CB -0.785 37.575 38.487 -0.213 0.000 0.997 374 N HN 0.784 nan 8.380 nan 0.000 0.426 375 H N 0.106 119.157 119.070 -0.032 0.000 2.421 375 H HA 0.088 4.646 4.556 0.004 0.000 0.298 375 H C 1.988 177.318 175.328 0.003 0.000 1.087 375 H CA 0.880 56.916 56.048 -0.019 0.000 1.330 375 H CB -0.053 29.700 29.762 -0.014 0.000 1.388 375 H HN 0.175 nan 8.280 nan 0.000 0.526 376 I N -0.199 120.442 120.570 0.119 0.000 2.333 376 I HA -0.176 3.997 4.170 0.003 0.000 0.246 376 I C 1.906 178.077 176.117 0.090 0.000 1.106 376 I CA 0.800 62.166 61.300 0.110 0.000 1.411 376 I CB -0.042 38.013 38.000 0.091 0.000 1.082 376 I HN 0.205 nan 8.210 nan 0.000 0.420 377 I N 0.346 120.931 120.570 0.024 0.000 2.113 377 I HA -0.348 3.824 4.170 0.003 0.000 0.238 377 I C 2.730 178.867 176.117 0.035 0.000 1.070 377 I CA 1.438 62.752 61.300 0.022 0.000 1.332 377 I CB -0.426 37.555 38.000 -0.032 0.000 1.044 377 I HN 0.165 nan 8.210 nan 0.000 0.402 378 R N 1.145 121.630 120.500 -0.024 0.000 2.133 378 R HA -0.248 4.094 4.340 0.003 0.000 0.247 378 R C 2.226 178.554 176.300 0.046 0.000 1.151 378 R CA 1.888 57.955 56.100 -0.054 0.000 0.971 378 R CB -0.287 29.943 30.300 -0.117 0.000 0.866 378 R HN 0.431 nan 8.270 nan 0.000 0.447 379 A N -0.558 122.326 122.820 0.107 0.000 1.929 379 A HA -0.086 4.236 4.320 0.003 0.000 0.216 379 A C 2.134 179.850 177.584 0.221 0.000 1.176 379 A CA 1.776 53.928 52.037 0.192 0.000 0.628 379 A CB -0.689 18.450 19.000 0.232 0.000 0.816 379 A HN 0.466 nan 8.150 nan 0.000 0.444 380 T N 0.799 115.472 114.554 0.198 0.000 2.708 380 T HA -0.122 4.230 4.350 0.003 0.000 0.266 380 T C 1.834 176.634 174.700 0.167 0.000 1.037 380 T CA 1.485 63.715 62.100 0.217 0.000 1.146 380 T CB -0.447 68.556 68.868 0.225 0.000 0.865 380 T HN 0.362 nan 8.240 nan 0.000 0.435 381 L N 0.807 122.104 121.223 0.123 0.000 1.990 381 L HA -0.158 4.184 4.340 0.003 0.000 0.213 381 L C 2.806 179.683 176.870 0.011 0.000 1.072 381 L CA 1.624 56.521 54.840 0.096 0.000 0.755 381 L CB -0.672 41.488 42.059 0.169 0.000 0.889 381 L HN 0.356 nan 8.230 nan 0.000 0.432 382 E N -0.077 120.087 120.200 -0.060 0.000 2.209 382 E HA -0.209 4.143 4.350 0.003 0.000 0.196 382 E C 2.260 178.838 176.600 -0.036 0.000 0.993 382 E CA 1.469 57.712 56.400 -0.261 0.000 0.819 382 E CB -0.056 29.519 29.700 -0.209 0.000 0.745 382 E HN 0.594 nan 8.360 nan 0.000 0.477 383 S N 1.024 116.818 115.700 0.156 0.000 2.382 383 S HA -0.157 4.315 4.470 0.003 0.000 0.228 383 S C 2.065 176.637 174.600 -0.047 0.000 1.027 383 S CA 0.693 58.987 58.200 0.158 0.000 0.991 383 S CB -0.549 62.846 63.200 0.324 0.000 0.823 383 S HN 0.210 nan 8.310 nan 0.000 0.469 384 I N 2.546 123.127 120.570 0.018 0.000 2.151 384 I HA -0.234 3.938 4.170 0.003 0.000 0.243 384 I C 3.117 179.225 176.117 -0.014 0.000 1.080 384 I CA 1.549 62.870 61.300 0.035 0.000 1.339 384 I CB -0.968 37.094 38.000 0.103 0.000 1.039 384 I HN 0.463 nan 8.210 nan 0.000 0.409 385 A N 0.088 122.863 122.820 -0.075 0.000 1.930 385 A HA -0.192 4.130 4.320 0.003 0.000 0.217 385 A C 2.130 179.553 177.584 -0.268 0.000 1.175 385 A CA 1.257 53.218 52.037 -0.127 0.000 0.627 385 A CB -0.810 18.147 19.000 -0.071 0.000 0.815 385 A HN 0.353 nan 8.150 nan 0.000 0.443 386 Y N 0.374 120.496 120.300 -0.295 0.000 2.114 386 Y HA -0.246 4.306 4.550 0.004 0.000 0.284 386 Y C 2.769 178.351 175.900 -0.529 0.000 1.143 386 Y CA 1.667 59.387 58.100 -0.634 0.000 1.135 386 Y CB -0.887 36.584 38.460 -1.648 0.000 0.980 386 Y HN 0.410 nan 8.280 nan 0.000 0.499 387 Q N -0.816 118.757 119.800 -0.378 0.000 2.061 387 Q HA -0.202 4.140 4.340 0.003 0.000 0.204 387 Q C 2.190 178.121 176.000 -0.114 0.000 0.984 387 Q CA 2.216 57.935 55.803 -0.140 0.000 0.846 387 Q CB -0.612 28.071 28.738 -0.091 0.000 0.902 387 Q HN 0.437 nan 8.270 nan 0.000 0.421 388 T N 0.705 115.174 114.554 -0.142 0.000 2.684 388 T HA -0.220 4.132 4.350 0.003 0.000 0.267 388 T C 1.733 176.359 174.700 -0.124 0.000 1.036 388 T CA 1.594 63.603 62.100 -0.152 0.000 1.148 388 T CB -0.237 68.564 68.868 -0.113 0.000 0.863 388 T HN 0.282 nan 8.240 nan 0.000 0.436 389 R N 0.709 121.134 120.500 -0.126 0.000 2.091 389 R HA -0.145 4.197 4.340 0.003 0.000 0.238 389 R C 1.981 178.246 176.300 -0.059 0.000 1.136 389 R CA 1.855 57.866 56.100 -0.149 0.000 0.959 389 R CB -0.279 29.856 30.300 -0.275 0.000 0.856 389 R HN 0.261 nan 8.270 nan 0.000 0.437 390 D N -0.399 120.041 120.400 0.067 0.000 2.123 390 D HA -0.161 4.481 4.640 0.003 0.000 0.196 390 D C 1.697 177.978 176.300 -0.032 0.000 0.992 390 D CA 1.190 55.260 54.000 0.117 0.000 0.833 390 D CB -0.121 40.755 40.800 0.127 0.000 0.954 390 D HN 0.135 nan 8.370 nan 0.000 0.455 391 V N 0.192 120.057 119.914 -0.081 0.000 2.591 391 V HA -0.038 4.085 4.120 0.003 0.000 0.249 391 V C 2.157 178.206 176.094 -0.074 0.000 1.053 391 V CA 0.734 62.973 62.300 -0.101 0.000 1.068 391 V CB -0.136 31.607 31.823 -0.133 0.000 0.689 391 V HN 0.168 nan 8.190 nan 0.000 0.462 392 L N 0.292 121.466 121.223 -0.082 0.000 1.994 392 L HA -0.180 4.162 4.340 0.003 0.000 0.208 392 L C 2.675 179.507 176.870 -0.064 0.000 1.071 392 L CA 2.436 57.229 54.840 -0.078 0.000 0.745 392 L CB -0.565 41.436 42.059 -0.098 0.000 0.892 392 L HN 0.407 nan 8.230 nan 0.000 0.431 393 E N 0.217 120.380 120.200 -0.062 0.000 2.097 393 E HA -0.312 4.040 4.350 0.003 0.000 0.196 393 E C 2.130 178.714 176.600 -0.027 0.000 1.000 393 E CA 1.335 57.709 56.400 -0.043 0.000 0.804 393 E CB -0.440 29.248 29.700 -0.020 0.000 0.740 393 E HN 0.716 nan 8.360 nan 0.000 0.454 394 A N 1.639 124.444 122.820 -0.026 0.000 1.865 394 A HA -0.257 4.065 4.320 0.003 0.000 0.217 394 A C 2.243 179.823 177.584 -0.007 0.000 1.191 394 A CA 2.059 54.088 52.037 -0.014 0.000 0.623 394 A CB -0.606 18.384 19.000 -0.017 0.000 0.826 394 A HN 0.205 nan 8.150 nan 0.000 0.444 395 M N -0.099 119.493 119.600 -0.012 0.000 2.088 395 M HA -0.288 4.194 4.480 0.003 0.000 0.256 395 M C 2.208 178.500 176.300 -0.014 0.000 1.071 395 M CA 2.343 57.638 55.300 -0.008 0.000 1.097 395 M CB -0.647 31.942 32.600 -0.020 0.000 1.315 395 M HN 0.562 nan 8.290 nan 0.000 0.406 396 Q N -0.907 118.876 119.800 -0.028 0.000 2.084 396 Q HA -0.152 4.190 4.340 0.003 0.000 0.202 396 Q C 2.146 178.134 176.000 -0.019 0.000 0.978 396 Q CA 1.693 57.476 55.803 -0.033 0.000 0.844 396 Q CB -0.451 28.255 28.738 -0.052 0.000 0.898 396 Q HN 0.717 nan 8.270 nan 0.000 0.426 397 A N 1.502 124.315 122.820 -0.013 0.000 1.845 397 A HA -0.244 4.079 4.320 0.003 0.000 0.215 397 A C 1.748 179.333 177.584 0.002 0.000 1.195 397 A CA 1.812 53.847 52.037 -0.003 0.000 0.616 397 A CB -0.692 18.309 19.000 0.002 0.000 0.832 397 A HN 0.237 nan 8.150 nan 0.000 0.443 398 D N -0.124 120.279 120.400 0.006 0.000 2.133 398 D HA -0.150 4.492 4.640 0.003 0.000 0.192 398 D C 2.387 178.690 176.300 0.006 0.000 1.001 398 D CA 2.149 56.154 54.000 0.010 0.000 0.844 398 D CB -0.198 40.612 40.800 0.017 0.000 0.944 398 D HN 0.561 nan 8.370 nan 0.000 0.447 399 S N -1.463 114.239 115.700 0.003 0.000 2.524 399 S HA 0.217 4.689 4.470 0.003 0.000 0.216 399 S C 1.780 176.380 174.600 0.001 0.000 0.987 399 S CA 0.873 59.075 58.200 0.003 0.000 0.909 399 S CB 0.457 63.658 63.200 0.002 0.000 0.781 399 S HN 0.335 nan 8.310 nan 0.000 0.521 400 G N 1.004 109.802 108.800 -0.002 0.000 2.180 400 G HA2 -0.276 3.686 3.960 0.003 0.000 0.263 400 G HA3 -0.276 3.686 3.960 0.003 0.000 0.263 400 G C -0.011 174.884 174.900 -0.008 0.000 0.989 400 G CA 0.835 45.933 45.100 -0.004 0.000 0.692 400 G HN 0.626 nan 8.290 nan 0.000 0.526 401 I N -0.490 120.072 120.570 -0.013 0.000 2.441 401 I HA 0.478 4.650 4.170 0.003 0.000 0.295 401 I C 0.491 176.577 176.117 -0.051 0.000 0.994 401 I CA -1.182 60.106 61.300 -0.019 0.000 1.144 401 I CB 1.834 39.829 38.000 -0.009 0.000 1.314 401 I HN 0.117 nan 8.210 nan 0.000 0.445 402 R N 5.846 126.297 120.500 -0.082 0.000 2.207 402 R HA 0.512 4.854 4.340 0.003 0.000 0.334 402 R C -1.379 174.737 176.300 -0.307 0.000 1.013 402 R CA -0.533 55.458 56.100 -0.182 0.000 0.858 402 R CB 0.606 30.781 30.300 -0.209 0.000 1.094 402 R HN 0.447 nan 8.270 nan 0.000 0.457 403 L N 4.084 125.156 121.223 -0.251 0.000 2.397 403 L HA 0.148 4.490 4.340 0.003 0.000 0.271 403 L C 1.133 177.788 176.870 -0.357 0.000 1.148 403 L CA 0.375 55.089 54.840 -0.210 0.000 0.825 403 L CB 0.893 42.892 42.059 -0.101 0.000 1.117 403 L HN 0.730 nan 8.230 nan 0.000 0.456 404 H N 1.616 120.679 119.070 -0.012 0.000 2.750 404 H HA 0.549 5.107 4.556 0.004 0.000 0.263 404 H C -0.078 175.244 175.328 -0.010 0.000 0.964 404 H CA 0.632 56.673 56.048 -0.012 0.000 1.205 404 H CB 1.044 30.800 29.762 -0.010 0.000 1.454 404 H HN 0.620 nan 8.280 nan 0.000 0.503 405 A N 0.767 123.634 122.820 0.079 0.000 2.606 405 A HA 0.493 4.815 4.320 0.003 0.000 0.293 405 A C -1.844 175.756 177.584 0.026 0.000 1.082 405 A CA -0.607 51.461 52.037 0.051 0.000 0.685 405 A CB 1.686 20.721 19.000 0.059 0.000 1.284 405 A HN 0.082 nan 8.150 nan 0.000 0.408 406 L N 0.834 122.074 121.223 0.028 0.000 2.305 406 L HA 0.752 5.094 4.340 0.003 0.000 0.284 406 L C -0.044 176.856 176.870 0.049 0.000 1.013 406 L CA -0.349 54.507 54.840 0.027 0.000 0.819 406 L CB 1.341 43.412 42.059 0.020 0.000 1.227 406 L HN 0.763 nan 8.230 nan 0.000 0.417 407 R N 3.641 124.169 120.500 0.045 0.000 2.357 407 R HA 0.742 5.085 4.340 0.003 0.000 0.296 407 R C -1.054 175.293 176.300 0.078 0.000 1.052 407 R CA -0.214 55.919 56.100 0.056 0.000 0.988 407 R CB 1.010 31.335 30.300 0.041 0.000 1.025 407 R HN 0.543 nan 8.270 nan 0.000 0.469 408 V N -0.047 119.926 119.914 0.099 0.000 3.160 408 V HA 0.850 4.972 4.120 0.003 0.000 0.310 408 V C -1.349 174.824 176.094 0.131 0.000 1.181 408 V CA -0.794 61.594 62.300 0.147 0.000 1.047 408 V CB 2.409 34.367 31.823 0.225 0.000 1.068 408 V HN 0.992 nan 8.190 nan 0.000 0.441 409 D N -1.153 119.349 120.400 0.171 0.000 2.671 409 D HA 0.827 5.469 4.640 0.003 0.000 0.273 409 D C -0.165 176.243 176.300 0.181 0.000 1.264 409 D CA 0.123 54.204 54.000 0.135 0.000 0.788 409 D CB 1.298 42.151 40.800 0.088 0.000 1.324 409 D HN 1.896 nan 8.370 nan 0.000 0.424 410 G N -1.729 107.152 108.800 0.135 0.000 2.347 410 G HA2 0.419 4.381 3.960 0.003 0.000 0.341 410 G HA3 0.419 4.381 3.960 0.003 0.000 0.341 410 G C 0.543 175.513 174.900 0.116 0.000 1.287 410 G CA -0.027 45.163 45.100 0.149 0.000 0.984 410 G HN 1.121 nan 8.290 nan 0.000 0.526 411 G N -0.157 108.716 108.800 0.122 0.000 2.414 411 G HA2 0.312 4.274 3.960 0.003 0.000 0.215 411 G HA3 0.312 4.274 3.960 0.003 0.000 0.215 411 G C 2.159 177.105 174.900 0.077 0.000 1.188 411 G CA 2.657 47.814 45.100 0.094 0.000 0.783 411 G HN 1.945 nan 8.290 nan 0.000 0.537 412 A N 0.681 123.554 122.820 0.088 0.000 2.076 412 A HA 0.026 4.348 4.320 0.003 0.000 0.220 412 A C 2.563 180.106 177.584 -0.069 0.000 1.160 412 A CA 2.015 54.069 52.037 0.029 0.000 0.653 412 A CB -0.776 18.244 19.000 0.035 0.000 0.801 412 A HN 1.047 nan 8.150 nan 0.000 0.455 413 V N -2.876 116.996 119.914 -0.070 0.000 3.284 413 V HA -0.000 4.122 4.120 0.003 0.000 0.273 413 V C 1.975 178.027 176.094 -0.070 0.000 1.178 413 V CA 1.696 63.912 62.300 -0.141 0.000 1.177 413 V CB -1.339 30.437 31.823 -0.078 0.000 0.793 413 V HN 0.522 nan 8.190 nan 0.000 0.536 414 A N 0.484 123.301 122.820 -0.005 0.000 2.167 414 A HA 0.064 4.387 4.320 0.003 0.000 0.214 414 A C 1.478 179.116 177.584 0.090 0.000 1.151 414 A CA 0.683 52.750 52.037 0.050 0.000 0.735 414 A CB -0.603 18.430 19.000 0.055 0.000 0.802 414 A HN 0.592 nan 8.150 nan 0.000 0.467 415 N N 1.337 120.058 118.700 0.036 0.000 2.555 415 N HA 0.035 4.777 4.740 0.003 0.000 0.244 415 N C 0.015 175.524 175.510 -0.001 0.000 1.114 415 N CA -0.212 52.878 53.050 0.066 0.000 0.963 415 N CB 0.045 38.566 38.487 0.057 0.000 1.276 415 N HN 0.286 nan 8.380 nan 0.000 0.510 416 N N 2.130 120.897 118.700 0.112 0.000 2.091 416 N HA -0.229 4.513 4.740 0.003 0.000 0.193 416 N C 1.381 176.943 175.510 0.085 0.000 1.021 416 N CA 1.047 54.195 53.050 0.163 0.000 0.862 416 N CB -0.360 38.314 38.487 0.312 0.000 1.018 416 N HN 0.541 nan 8.380 nan 0.000 0.429 417 F N 1.999 121.957 119.950 0.013 0.000 2.046 417 F HA -0.164 4.365 4.527 0.003 0.000 0.297 417 F C 2.238 178.017 175.800 -0.035 0.000 1.123 417 F CA 0.971 58.973 58.000 0.004 0.000 1.199 417 F CB -0.666 38.323 39.000 -0.018 0.000 0.972 417 F HN -0.041 nan 8.300 nan 0.000 0.474 418 L N 0.192 121.262 121.223 -0.255 0.000 2.042 418 L HA -0.218 4.125 4.340 0.003 0.000 0.210 418 L C 2.157 178.743 176.870 -0.474 0.000 1.076 418 L CA 1.810 56.413 54.840 -0.396 0.000 0.749 418 L CB -0.929 41.008 42.059 -0.204 0.000 0.893 418 L HN 0.203 nan 8.230 nan 0.000 0.432 419 M N -0.978 118.284 119.600 -0.563 0.000 2.067 419 M HA -0.211 4.271 4.480 0.003 0.000 0.260 419 M C 2.352 178.201 176.300 -0.750 0.000 1.069 419 M CA 1.949 56.736 55.300 -0.856 0.000 1.117 419 M CB -1.174 30.530 32.600 -1.494 0.000 1.334 419 M HN 0.434 nan 8.290 nan 0.000 0.407 420 Q N 0.046 119.502 119.800 -0.573 0.000 2.002 420 Q HA -0.199 4.143 4.340 0.003 0.000 0.204 420 Q C 1.980 177.840 176.000 -0.233 0.000 0.988 420 Q CA 2.013 57.721 55.803 -0.157 0.000 0.843 420 Q CB -0.697 28.093 28.738 0.087 0.000 0.908 420 Q HN 0.376 nan 8.270 nan 0.000 0.420 421 F N 0.678 120.317 119.950 -0.519 0.000 2.115 421 F HA -0.330 4.199 4.527 0.003 0.000 0.300 421 F C 2.222 177.787 175.800 -0.392 0.000 1.092 421 F CA 2.060 59.742 58.000 -0.531 0.000 1.245 421 F CB -0.333 38.103 39.000 -0.940 0.000 0.995 421 F HN 0.235 nan 8.300 nan 0.000 0.481 422 Q N 0.427 120.021 119.800 -0.343 0.000 2.030 422 Q HA -0.215 4.127 4.340 0.003 0.000 0.204 422 Q C 2.612 178.422 176.000 -0.317 0.000 0.986 422 Q CA 2.085 57.703 55.803 -0.309 0.000 0.843 422 Q CB -1.168 27.419 28.738 -0.252 0.000 0.904 422 Q HN 0.474 nan 8.270 nan 0.000 0.420 423 S N 0.092 115.639 115.700 -0.255 0.000 2.365 423 S HA -0.182 4.290 4.470 0.003 0.000 0.225 423 S C 1.367 175.849 174.600 -0.197 0.000 1.039 423 S CA 1.779 59.882 58.200 -0.161 0.000 1.033 423 S CB -0.284 62.889 63.200 -0.045 0.000 0.887 423 S HN 0.424 nan 8.310 nan 0.000 0.447 424 D N 0.656 120.891 120.400 -0.275 0.000 2.103 424 D HA -0.018 4.624 4.640 0.003 0.000 0.199 424 D C 1.828 177.924 176.300 -0.341 0.000 0.978 424 D CA 0.868 54.708 54.000 -0.268 0.000 0.829 424 D CB -0.521 40.114 40.800 -0.274 0.000 0.981 424 D HN 0.443 nan 8.370 nan 0.000 0.464 425 I N 0.427 120.660 120.570 -0.561 0.000 2.916 425 I HA -0.136 4.036 4.170 0.003 0.000 0.267 425 I C 1.921 177.830 176.117 -0.347 0.000 1.263 425 I CA 0.601 61.593 61.300 -0.514 0.000 1.471 425 I CB 0.231 37.753 38.000 -0.796 0.000 1.089 425 I HN -0.038 nan 8.210 nan 0.000 0.468 426 L N -0.238 120.807 121.223 -0.296 0.000 2.286 426 L HA 0.265 4.607 4.340 0.003 0.000 0.203 426 L C 1.286 178.058 176.870 -0.162 0.000 1.068 426 L CA 0.797 55.503 54.840 -0.222 0.000 0.811 426 L CB -0.366 41.583 42.059 -0.183 0.000 0.989 426 L HN 0.347 nan 8.230 nan 0.000 0.467 427 G N 1.574 110.292 108.800 -0.137 0.000 2.326 427 G HA2 -0.208 3.754 3.960 0.003 0.000 0.286 427 G HA3 -0.208 3.754 3.960 0.003 0.000 0.286 427 G C -0.075 174.790 174.900 -0.058 0.000 1.096 427 G CA 0.431 45.480 45.100 -0.086 0.000 1.003 427 G HN 0.304 nan 8.290 nan 0.000 0.503 428 T N -0.817 113.705 114.554 -0.054 0.000 2.885 428 T HA 0.513 4.865 4.350 0.003 0.000 0.322 428 T C 0.264 174.962 174.700 -0.003 0.000 1.387 428 T CA -0.897 61.190 62.100 -0.023 0.000 1.041 428 T CB 1.380 70.218 68.868 -0.049 0.000 1.287 428 T HN 0.547 nan 8.240 nan 0.000 0.491 429 R N 0.820 121.337 120.500 0.028 0.000 2.594 429 R HA 0.581 4.923 4.340 0.003 0.000 0.272 429 R C -0.768 175.566 176.300 0.057 0.000 1.074 429 R CA -0.377 55.753 56.100 0.049 0.000 1.105 429 R CB 0.583 30.913 30.300 0.051 0.000 1.008 429 R HN 0.267 nan 8.270 nan 0.000 0.472 430 V N 3.374 123.351 119.914 0.104 0.000 2.444 430 V HA 0.190 4.313 4.120 0.003 0.000 0.294 430 V C -0.388 175.811 176.094 0.174 0.000 1.022 430 V CA -0.672 61.692 62.300 0.106 0.000 0.850 430 V CB 1.527 33.374 31.823 0.040 0.000 0.992 430 V HN 0.811 nan 8.190 nan 0.000 0.426 431 E N 5.204 125.477 120.200 0.121 0.000 2.158 431 E HA 0.561 4.913 4.350 0.003 0.000 0.271 431 E C -0.705 175.969 176.600 0.123 0.000 0.911 431 E CA -0.966 55.510 56.400 0.126 0.000 0.767 431 E CB 2.430 32.178 29.700 0.080 0.000 1.120 431 E HN 0.487 nan 8.360 nan 0.000 0.405 432 R N 4.161 124.756 120.500 0.159 0.000 2.246 432 R HA 0.312 4.654 4.340 0.003 0.000 0.332 432 R C -2.501 173.857 176.300 0.097 0.000 0.974 432 R CA -2.115 54.070 56.100 0.141 0.000 0.837 432 R CB 1.134 31.572 30.300 0.230 0.000 1.145 432 R HN 0.402 nan 8.270 nan 0.000 0.467 433 P HA -0.040 nan 4.420 nan 0.000 0.269 433 P C 0.025 177.354 177.300 0.049 0.000 1.215 433 P CA 0.183 63.314 63.100 0.052 0.000 0.780 433 P CB 0.743 32.470 31.700 0.044 0.000 0.898 434 E N 1.974 122.196 120.200 0.038 0.000 2.150 434 E HA -0.095 4.257 4.350 0.003 0.000 0.193 434 E C 0.252 176.872 176.600 0.034 0.000 0.985 434 E CA 0.622 57.043 56.400 0.035 0.000 0.814 434 E CB -0.006 29.710 29.700 0.027 0.000 0.752 434 E HN 0.162 nan 8.360 nan 0.000 0.466 435 V N 0.801 120.734 119.914 0.032 0.000 2.333 435 V HA 0.546 4.668 4.120 0.003 0.000 0.274 435 V C 1.079 177.191 176.094 0.030 0.000 1.028 435 V CA 0.467 62.784 62.300 0.029 0.000 0.851 435 V CB 0.833 32.672 31.823 0.025 0.000 1.000 435 V HN 0.376 nan 8.190 nan 0.000 0.456 436 R N 4.131 124.651 120.500 0.033 0.000 2.115 436 R HA 0.011 4.353 4.340 0.003 0.000 0.230 436 R C 1.485 177.808 176.300 0.037 0.000 1.111 436 R CA 1.641 57.766 56.100 0.041 0.000 0.976 436 R CB -0.889 nan 30.300 nan 0.000 0.870 436 R HN 0.810 nan 8.270 nan 0.000 0.445 437 E N 0.861 121.076 120.200 0.026 0.000 2.401 437 E HA 0.042 4.394 4.350 0.003 0.000 0.203 437 E C 1.407 178.003 176.600 -0.007 0.000 1.229 437 E CA 0.285 56.695 56.400 0.016 0.000 1.000 437 E CB -0.765 28.944 29.700 0.015 0.000 1.052 437 E HN 0.366 nan 8.360 nan 0.000 0.497 438 V N -0.569 119.341 119.914 -0.006 0.000 2.380 438 V HA -0.347 3.775 4.120 0.003 0.000 0.251 438 V C 2.205 178.270 176.094 -0.049 0.000 1.063 438 V CA 2.193 64.471 62.300 -0.036 0.000 1.055 438 V CB -0.621 31.199 31.823 -0.006 0.000 0.657 438 V HN 0.427 nan 8.190 nan 0.000 0.455 439 T N -0.167 114.381 114.554 -0.010 0.000 2.699 439 T HA -0.225 4.127 4.350 0.003 0.000 0.268 439 T C 1.987 176.670 174.700 -0.029 0.000 1.036 439 T CA 1.773 63.869 62.100 -0.007 0.000 1.147 439 T CB -0.330 68.546 68.868 0.013 0.000 0.862 439 T HN 0.623 nan 8.240 nan 0.000 0.446 440 A N 0.923 123.723 122.820 -0.034 0.000 1.855 440 A HA 0.029 4.351 4.320 0.003 0.000 0.215 440 A C 2.292 179.817 177.584 -0.098 0.000 1.191 440 A CA 1.197 53.210 52.037 -0.039 0.000 0.613 440 A CB -0.952 18.037 19.000 -0.019 0.000 0.829 440 A HN 0.491 nan 8.150 nan 0.000 0.442 441 L N -0.462 120.649 121.223 -0.186 0.000 2.089 441 L HA -0.253 4.089 4.340 0.003 0.000 0.213 441 L C 2.756 179.216 176.870 -0.683 0.000 1.079 441 L CA 1.200 55.768 54.840 -0.453 0.000 0.758 441 L CB -0.823 40.925 42.059 -0.518 0.000 0.891 441 L HN 0.553 nan 8.230 nan 0.000 0.433 442 G N -0.727 107.882 108.800 -0.318 0.000 2.587 442 G HA2 -0.338 3.624 3.960 0.003 0.000 0.217 442 G HA3 -0.338 3.624 3.960 0.003 0.000 0.217 442 G C 1.710 176.656 174.900 0.077 0.000 1.240 442 G CA 1.020 46.127 45.100 0.012 0.000 0.794 442 G HN 0.504 nan 8.290 nan 0.000 0.580 443 A N 1.108 123.937 122.820 0.016 0.000 1.927 443 A HA 0.026 4.348 4.320 0.003 0.000 0.220 443 A C 2.836 180.491 177.584 0.117 0.000 1.185 443 A CA 2.983 55.042 52.037 0.038 0.000 0.639 443 A CB -0.996 18.013 19.000 0.015 0.000 0.820 443 A HN 1.053 nan 8.150 nan 0.000 0.451 444 A N -1.155 121.738 122.820 0.122 0.000 1.845 444 A HA -0.085 4.237 4.320 0.003 0.000 0.215 444 A C 2.094 180.060 177.584 0.636 0.000 1.195 444 A CA 1.685 53.904 52.037 0.302 0.000 0.616 444 A CB -0.965 18.235 19.000 0.334 0.000 0.832 444 A HN 0.544 nan 8.150 nan 0.000 0.443 445 Y N 0.166 120.692 120.300 0.377 0.000 2.069 445 Y HA -0.231 4.321 4.550 0.003 0.000 0.278 445 Y C 2.400 178.557 175.900 0.428 0.000 1.175 445 Y CA 0.886 59.194 58.100 0.347 0.000 1.134 445 Y CB -1.281 37.392 38.460 0.355 0.000 0.965 445 Y HN 0.186 nan 8.280 nan 0.000 0.498 446 L N -1.063 120.420 121.223 0.434 0.000 2.129 446 L HA -0.287 4.055 4.340 0.003 0.000 0.212 446 L C 2.446 179.427 176.870 0.184 0.000 1.087 446 L CA 1.462 56.358 54.840 0.094 0.000 0.757 446 L CB -0.828 41.144 42.059 -0.144 0.000 0.896 446 L HN 0.249 nan 8.230 nan 0.000 0.434 447 A N -0.277 122.698 122.820 0.258 0.000 1.871 447 A HA 0.066 4.388 4.320 0.003 0.000 0.211 447 A C 2.362 180.076 177.584 0.218 0.000 1.207 447 A CA 0.981 53.135 52.037 0.195 0.000 0.620 447 A CB -1.043 18.038 19.000 0.135 0.000 0.860 447 A HN 0.371 nan 8.150 nan 0.000 0.450 448 G N -0.089 108.900 108.800 0.316 0.000 2.462 448 G HA2 -0.147 3.815 3.960 0.003 0.000 0.220 448 G HA3 -0.147 3.815 3.960 0.003 0.000 0.220 448 G C 1.478 176.626 174.900 0.413 0.000 1.121 448 G CA 1.002 46.232 45.100 0.217 0.000 0.758 448 G HN 0.389 nan 8.290 nan 0.000 0.559 449 L N 0.368 121.898 121.223 0.513 0.000 2.093 449 L HA 0.009 4.351 4.340 0.003 0.000 0.208 449 L C 3.155 180.155 176.870 0.216 0.000 1.085 449 L CA 0.945 56.009 54.840 0.372 0.000 0.755 449 L CB -0.355 41.886 42.059 0.303 0.000 0.904 449 L HN 0.317 nan 8.230 nan 0.000 0.435 450 A N -1.188 121.738 122.820 0.177 0.000 2.239 450 A HA 0.029 4.351 4.320 0.003 0.000 0.209 450 A C 1.727 179.352 177.584 0.069 0.000 1.171 450 A CA 0.738 52.829 52.037 0.090 0.000 0.768 450 A CB -0.070 18.960 19.000 0.050 0.000 0.790 450 A HN 0.244 nan 8.150 nan 0.000 0.478 451 V N -1.748 118.228 119.914 0.104 0.000 3.330 451 V HA 0.343 4.465 4.120 0.003 0.000 0.309 451 V C 1.456 177.603 176.094 0.087 0.000 1.481 451 V CA 0.706 63.053 62.300 0.079 0.000 1.068 451 V CB -0.035 31.834 31.823 0.077 0.000 0.935 451 V HN 0.949 nan 8.190 nan 0.000 0.453 452 G N 0.490 109.352 108.800 0.104 0.000 2.166 452 G HA2 -0.414 3.548 3.960 0.003 0.000 0.260 452 G HA3 -0.414 3.548 3.960 0.003 0.000 0.260 452 G C 0.772 175.702 174.900 0.051 0.000 0.986 452 G CA 0.904 46.050 45.100 0.077 0.000 0.683 452 G HN 0.570 nan 8.290 nan 0.000 0.527 453 F N -0.598 119.300 119.950 -0.087 0.000 2.216 453 F HA 0.111 4.640 4.527 0.003 0.000 0.300 453 F C 2.036 177.650 175.800 -0.309 0.000 1.085 453 F CA 2.252 60.092 58.000 -0.268 0.000 1.326 453 F CB -0.000 38.710 39.000 -0.484 0.000 1.027 453 F HN 0.345 nan 8.300 nan 0.000 0.497 454 W N -1.836 119.561 121.300 0.162 0.000 3.097 454 W HA 0.190 4.852 4.660 0.004 0.000 0.245 454 W C 2.055 178.584 176.519 0.016 0.000 1.120 454 W CA 1.274 58.644 57.345 0.043 0.000 1.468 454 W CB -0.674 28.789 29.460 0.004 0.000 0.851 454 W HN 0.076 nan 8.180 nan 0.000 0.692 455 Q N 0.748 120.696 119.800 0.247 0.000 3.458 455 Q HA -0.347 3.995 4.340 0.003 0.000 0.210 455 Q C 0.215 176.286 176.000 0.118 0.000 2.737 455 Q CA 2.050 57.938 55.803 0.142 0.000 0.294 455 Q CB -1.890 26.905 28.738 0.095 0.000 0.233 455 Q HN 0.508 nan 8.270 nan 0.000 0.500 456 N N -1.281 117.485 118.700 0.111 0.000 2.324 456 N HA 0.633 5.375 4.740 0.003 0.000 0.285 456 N C 0.666 176.146 175.510 -0.050 0.000 1.076 456 N CA -0.002 53.071 53.050 0.038 0.000 0.864 456 N CB 1.165 39.664 38.487 0.020 0.000 1.632 456 N HN 0.349 nan 8.380 nan 0.000 0.478 457 L N 1.433 122.601 121.223 -0.091 0.000 2.187 457 L HA -0.173 4.169 4.340 0.003 0.000 0.213 457 L C 0.963 177.700 176.870 -0.222 0.000 1.100 457 L CA 1.320 56.024 54.840 -0.227 0.000 0.765 457 L CB -0.185 41.755 42.059 -0.198 0.000 0.904 457 L HN 0.682 nan 8.230 nan 0.000 0.437 458 D N -0.217 120.106 120.400 -0.129 0.000 2.269 458 D HA -0.150 4.492 4.640 0.003 0.000 0.208 458 D C 2.096 178.326 176.300 -0.117 0.000 0.963 458 D CA 1.102 55.034 54.000 -0.113 0.000 0.864 458 D CB -0.253 40.503 40.800 -0.072 0.000 0.936 458 D HN 0.439 nan 8.370 nan 0.000 0.505 459 E N 1.262 121.396 120.200 -0.110 0.000 2.233 459 E HA -0.142 4.210 4.350 0.003 0.000 0.199 459 E C 2.146 178.649 176.600 -0.163 0.000 1.004 459 E CA 1.008 57.356 56.400 -0.086 0.000 0.819 459 E CB -0.942 28.759 29.700 0.001 0.000 0.738 459 E HN 0.417 nan 8.360 nan 0.000 0.478 460 L N -1.219 119.834 121.223 -0.283 0.000 2.693 460 L HA 0.205 4.547 4.340 0.003 0.000 0.235 460 L C 2.987 179.721 176.870 -0.226 0.000 1.127 460 L CA 0.664 55.295 54.840 -0.347 0.000 0.914 460 L CB 0.170 41.818 42.059 -0.685 0.000 1.193 460 L HN 0.415 nan 8.230 nan 0.000 0.502 461 Q N 0.877 120.577 119.800 -0.167 0.000 2.576 461 Q HA -0.148 4.194 4.340 0.003 0.000 0.218 461 Q C 1.774 177.728 176.000 -0.077 0.000 0.983 461 Q CA 1.818 57.551 55.803 -0.117 0.000 0.920 461 Q CB -1.098 27.582 28.738 -0.096 0.000 0.973 461 Q HN 0.728 nan 8.270 nan 0.000 0.528 462 E N -0.699 119.458 120.200 -0.072 0.000 2.330 462 E HA 0.237 4.589 4.350 0.003 0.000 0.200 462 E C 2.122 178.708 176.600 -0.023 0.000 0.922 462 E CA 0.951 57.328 56.400 -0.040 0.000 0.935 462 E CB -0.706 nan 29.700 nan 0.000 0.917 462 E HN 0.814 nan 8.360 nan 0.000 0.491 463 K N 0.436 120.821 120.400 -0.025 0.000 2.515 463 K HA 0.525 4.847 4.320 0.003 0.000 0.196 463 K C 1.688 178.297 176.600 0.016 0.000 1.038 463 K CA 0.955 57.248 56.287 0.011 0.000 0.967 463 K CB -0.674 31.850 32.500 0.039 0.000 0.780 463 K HN 0.816 nan 8.250 nan 0.000 0.483 464 A N 1.240 124.060 122.820 0.000 0.000 3.202 464 A HA 0.479 4.801 4.320 0.003 0.000 0.258 464 A C 0.361 177.946 177.584 0.002 0.000 1.572 464 A CA -0.059 51.979 52.037 0.002 0.000 1.241 464 A CB -0.884 18.110 19.000 -0.009 0.000 1.127 464 A HN 0.653 nan 8.150 nan 0.000 0.648 465 V N 1.419 121.338 119.914 0.008 0.000 2.583 465 V HA 0.396 4.518 4.120 0.003 0.000 0.287 465 V C 0.077 176.180 176.094 0.014 0.000 1.051 465 V CA -0.485 61.820 62.300 0.008 0.000 1.010 465 V CB 0.740 32.569 31.823 0.011 0.000 0.988 465 V HN 0.468 nan 8.190 nan 0.000 0.478 466 I N 5.979 126.556 120.570 0.012 0.000 2.371 466 I HA 0.277 4.449 4.170 0.003 0.000 0.290 466 I C 1.311 177.437 176.117 0.016 0.000 1.028 466 I CA -0.042 61.270 61.300 0.019 0.000 1.345 466 I CB 1.571 39.582 38.000 0.018 0.000 1.407 466 I HN 0.858 nan 8.210 nan 0.000 0.501 467 E N 6.663 126.880 120.200 0.027 0.000 2.086 467 E HA -0.055 4.297 4.350 0.003 0.000 0.190 467 E C 0.419 177.021 176.600 0.003 0.000 0.975 467 E CA 0.787 57.199 56.400 0.021 0.000 0.813 467 E CB 0.561 30.284 29.700 0.038 0.000 0.768 467 E HN 0.638 nan 8.360 nan 0.000 0.457 468 R N -0.118 120.391 120.500 0.015 0.000 2.604 468 R HA 0.233 4.575 4.340 0.003 0.000 0.261 468 R C -1.805 174.467 176.300 -0.047 0.000 1.080 468 R CA -0.473 55.591 56.100 -0.061 0.000 0.917 468 R CB 1.289 31.512 30.300 -0.128 0.000 1.252 468 R HN -0.144 nan 8.270 nan 0.000 0.456 469 E N 3.048 123.153 120.200 -0.159 0.000 2.179 469 E HA 0.389 4.741 4.350 0.003 0.000 0.275 469 E C -1.295 175.147 176.600 -0.262 0.000 0.945 469 E CA -0.696 55.649 56.400 -0.092 0.000 0.792 469 E CB 1.070 30.744 29.700 -0.043 0.000 1.125 469 E HN 0.371 nan 8.360 nan 0.000 0.397 470 F N 1.754 121.692 119.950 -0.022 0.000 2.426 470 F HA 0.492 5.021 4.527 0.004 0.000 0.348 470 F C 0.878 176.657 175.800 -0.035 0.000 1.124 470 F CA -0.403 57.578 58.000 -0.032 0.000 1.008 470 F CB 1.306 40.277 39.000 -0.049 0.000 1.139 470 F HN 0.364 nan 8.300 nan 0.000 0.452 471 R N 3.262 123.808 120.500 0.077 0.000 2.664 471 R HA 0.754 5.096 4.340 0.003 0.000 0.286 471 R C -3.051 173.268 176.300 0.031 0.000 0.967 471 R CA -2.276 53.848 56.100 0.039 0.000 0.933 471 R CB -0.042 30.260 30.300 0.004 0.000 1.146 471 R HN 0.353 nan 8.270 nan 0.000 0.468 472 P HA 0.167 nan 4.420 nan 0.000 0.264 472 P C 0.068 177.365 177.300 -0.005 0.000 1.193 472 P CA 0.287 63.378 63.100 -0.015 0.000 0.763 472 P CB 1.062 32.743 31.700 -0.031 0.000 0.810 473 G N 2.144 110.940 108.800 -0.006 0.000 2.531 473 G HA2 0.345 4.307 3.960 0.003 0.000 0.313 473 G HA3 0.345 4.307 3.960 0.003 0.000 0.313 473 G C 1.086 175.989 174.900 0.005 0.000 1.238 473 G CA -0.902 44.203 45.100 0.007 0.000 0.994 473 G HN 0.595 nan 8.290 nan 0.000 0.493 474 I N -1.887 118.692 120.570 0.014 0.000 2.567 474 I HA -0.052 4.120 4.170 0.003 0.000 0.257 474 I C 1.542 177.671 176.117 0.020 0.000 1.184 474 I CA 1.423 62.732 61.300 0.015 0.000 1.451 474 I CB -0.232 37.778 38.000 0.018 0.000 1.089 474 I HN 0.318 nan 8.210 nan 0.000 0.441 475 E N 1.179 121.396 120.200 0.027 0.000 2.333 475 E HA -0.167 4.185 4.350 0.003 0.000 0.198 475 E C 2.081 178.689 176.600 0.012 0.000 1.007 475 E CA 1.372 57.795 56.400 0.039 0.000 0.845 475 E CB -0.794 28.946 29.700 0.067 0.000 0.766 475 E HN 0.518 nan 8.360 nan 0.000 0.507 476 T N -0.155 114.388 114.554 -0.018 0.000 2.918 476 T HA -0.185 4.167 4.350 0.003 0.000 0.271 476 T C 1.661 176.351 174.700 -0.016 0.000 1.104 476 T CA 1.883 63.955 62.100 -0.047 0.000 1.114 476 T CB -0.447 68.388 68.868 -0.054 0.000 0.855 476 T HN 0.464 nan 8.240 nan 0.000 0.518 477 T N -0.052 114.509 114.554 0.010 0.000 2.867 477 T HA -0.012 4.340 4.350 0.003 0.000 0.268 477 T C 1.676 176.409 174.700 0.054 0.000 1.057 477 T CA 1.136 63.251 62.100 0.025 0.000 1.136 477 T CB -0.254 68.628 68.868 0.024 0.000 0.874 477 T HN 0.599 nan 8.240 nan 0.000 0.466 478 E N 1.751 121.999 120.200 0.079 0.000 2.216 478 E HA -0.090 4.262 4.350 0.003 0.000 0.192 478 E C 2.432 179.154 176.600 0.202 0.000 0.988 478 E CA 0.541 57.033 56.400 0.153 0.000 0.834 478 E CB -0.352 29.462 29.700 0.189 0.000 0.772 478 E HN 0.665 nan 8.360 nan 0.000 0.479 479 R N 1.721 122.290 120.500 0.115 0.000 2.234 479 R HA -0.281 4.061 4.340 0.003 0.000 0.262 479 R C 1.425 177.828 176.300 0.171 0.000 1.150 479 R CA 2.272 58.425 56.100 0.088 0.000 0.981 479 R CB -0.728 29.547 30.300 -0.042 0.000 0.899 479 R HN 0.104 nan 8.270 nan 0.000 0.458 480 N N -0.505 118.296 118.700 0.169 0.000 2.331 480 N HA -0.130 4.612 4.740 0.003 0.000 0.180 480 N C 1.402 177.096 175.510 0.306 0.000 1.019 480 N CA 1.200 54.380 53.050 0.217 0.000 0.881 480 N CB -0.519 38.063 38.487 0.159 0.000 0.972 480 N HN 0.334 nan 8.380 nan 0.000 0.435 481 Y N 2.870 123.266 120.300 0.160 0.000 2.092 481 Y HA -0.091 4.461 4.550 0.003 0.000 0.282 481 Y C 2.123 178.162 175.900 0.232 0.000 1.126 481 Y CA 1.545 59.742 58.100 0.162 0.000 1.111 481 Y CB -0.255 38.286 38.460 0.136 0.000 0.987 481 Y HN -0.091 nan 8.280 nan 0.000 0.489 482 R N -0.907 119.750 120.500 0.261 0.000 2.119 482 R HA -0.283 4.059 4.340 0.003 0.000 0.246 482 R C 2.183 178.673 176.300 0.317 0.000 1.146 482 R CA 2.021 58.310 56.100 0.315 0.000 0.962 482 R CB -1.691 28.936 30.300 0.544 0.000 0.863 482 R HN 0.501 nan 8.270 nan 0.000 0.442 483 Y N 1.606 122.022 120.300 0.193 0.000 2.200 483 Y HA -0.144 4.409 4.550 0.004 0.000 0.290 483 Y C 2.493 178.397 175.900 0.007 0.000 1.137 483 Y CA 1.104 59.272 58.100 0.114 0.000 1.163 483 Y CB -0.521 38.042 38.460 0.171 0.000 0.988 483 Y HN 0.115 nan 8.280 nan 0.000 0.518 484 A N 0.025 122.879 122.820 0.057 0.000 1.958 484 A HA -0.225 4.097 4.320 0.003 0.000 0.221 484 A C 2.490 179.943 177.584 -0.217 0.000 1.178 484 A CA 2.055 54.040 52.037 -0.086 0.000 0.642 484 A CB -1.691 17.311 19.000 0.004 0.000 0.816 484 A HN 0.594 nan 8.150 nan 0.000 0.453 485 G N -1.601 107.085 108.800 -0.190 0.000 2.394 485 G HA2 -0.242 3.720 3.960 0.003 0.000 0.215 485 G HA3 -0.242 3.720 3.960 0.003 0.000 0.215 485 G C 1.478 175.973 174.900 -0.675 0.000 1.165 485 G CA 0.842 45.867 45.100 -0.126 0.000 0.784 485 G HN 0.728 nan 8.290 nan 0.000 0.535 486 W N 1.748 122.298 121.300 -1.250 0.000 2.321 486 W HA -0.088 4.575 4.660 0.004 0.000 0.306 486 W C 1.913 177.903 176.519 -0.881 0.000 1.217 486 W CA 1.591 58.061 57.345 -1.458 0.000 1.257 486 W CB -0.104 28.439 29.460 -1.528 0.000 1.145 486 W HN 0.092 nan 8.180 nan 0.000 0.509 487 K N 0.792 120.710 120.400 -0.802 0.000 2.097 487 K HA -0.208 4.114 4.320 0.003 0.000 0.206 487 K C 2.118 178.324 176.600 -0.657 0.000 1.049 487 K CA 1.688 57.544 56.287 -0.719 0.000 0.933 487 K CB -0.588 31.646 32.500 -0.443 0.000 0.717 487 K HN 0.268 nan 8.250 nan 0.000 0.442 488 K N 0.999 121.062 120.400 -0.562 0.000 2.097 488 K HA -0.067 4.255 4.320 0.003 0.000 0.205 488 K C 2.002 178.208 176.600 -0.655 0.000 1.050 488 K CA 1.209 57.212 56.287 -0.473 0.000 0.938 488 K CB -0.045 32.266 32.500 -0.315 0.000 0.718 488 K HN -0.013 nan 8.250 nan 0.000 0.442 489 A N 1.570 123.872 122.820 -0.864 0.000 1.845 489 A HA -0.109 4.213 4.320 0.003 0.000 0.215 489 A C 2.390 179.351 177.584 -1.039 0.000 1.195 489 A CA 1.770 53.092 52.037 -1.192 0.000 0.616 489 A CB -0.948 17.418 19.000 -1.057 0.000 0.832 489 A HN 0.145 nan 8.150 nan 0.000 0.443 490 V N 0.581 119.839 119.914 -1.094 0.000 2.278 490 V HA -0.357 3.765 4.120 0.003 0.000 0.251 490 V C 2.607 178.319 176.094 -0.637 0.000 1.062 490 V CA 2.660 64.384 62.300 -0.960 0.000 1.038 490 V CB -0.684 30.435 31.823 -1.173 0.000 0.646 490 V HN 0.763 nan 8.190 nan 0.000 0.447 491 K N -0.126 119.943 120.400 -0.552 0.000 2.281 491 K HA -0.177 4.145 4.320 0.003 0.000 0.203 491 K C 1.986 178.438 176.600 -0.245 0.000 1.046 491 K CA 1.410 57.490 56.287 -0.346 0.000 0.938 491 K CB -0.066 32.273 32.500 -0.268 0.000 0.737 491 K HN 0.470 nan 8.250 nan 0.000 0.458 492 R N -0.960 119.367 120.500 -0.288 0.000 2.334 492 R HA 0.155 4.497 4.340 0.003 0.000 0.216 492 R C 1.708 178.049 176.300 0.067 0.000 0.905 492 R CA 0.475 56.527 56.100 -0.081 0.000 1.064 492 R CB 0.441 30.706 30.300 -0.057 0.000 1.046 492 R HN 0.113 nan 8.270 nan 0.000 0.508 493 A N 0.949 123.748 122.820 -0.035 0.000 2.044 493 A HA 0.142 4.465 4.320 0.003 0.000 0.213 493 A C 1.095 178.664 177.584 -0.025 0.000 1.169 493 A CA -0.055 51.959 52.037 -0.038 0.000 0.724 493 A CB 0.037 18.966 19.000 -0.118 0.000 0.840 493 A HN 0.136 nan 8.150 nan 0.000 0.463 494 M N -0.623 118.942 119.600 -0.058 0.000 2.252 494 M HA 0.283 4.765 4.480 0.003 0.000 0.329 494 M C 1.009 177.386 176.300 0.129 0.000 1.101 494 M CA 1.060 56.362 55.300 0.005 0.000 1.117 494 M CB 0.272 32.835 32.600 -0.060 0.000 1.563 494 M HN 0.915 nan 8.290 nan 0.000 0.445 495 A N 3.092 126.037 122.820 0.208 0.000 2.822 495 A HA -0.198 4.124 4.320 0.003 0.000 0.287 495 A C 0.814 178.543 177.584 0.242 0.000 1.479 495 A CA 1.297 53.476 52.037 0.238 0.000 0.779 495 A CB -2.397 16.692 19.000 0.147 0.000 1.022 495 A HN 1.128 nan 8.150 nan 0.000 0.532 496 W N -0.123 121.216 121.300 0.065 0.000 2.463 496 W HA 0.059 4.721 4.660 0.003 0.000 0.316 496 W C 0.905 177.443 176.519 0.032 0.000 1.170 496 W CA 1.323 58.681 57.345 0.022 0.000 1.355 496 W CB -0.144 29.313 29.460 -0.005 0.000 1.159 496 W HN 0.589 nan 8.180 nan 0.000 0.487 497 E N 1.949 122.281 120.200 0.220 0.000 2.437 497 E HA -0.077 4.275 4.350 0.003 0.000 0.263 497 E C -1.025 175.538 176.600 -0.062 0.000 1.030 497 E CA 0.827 57.273 56.400 0.077 0.000 0.934 497 E CB 0.746 30.623 29.700 0.294 0.000 0.943 497 E HN 0.083 nan 8.360 nan 0.000 0.444 498 E N 1.042 121.173 120.200 -0.116 0.000 2.232 498 E HA 0.505 4.857 4.350 0.003 0.000 0.264 498 E C -0.972 175.587 176.600 -0.068 0.000 0.973 498 E CA -0.551 55.733 56.400 -0.193 0.000 0.849 498 E CB 1.297 30.863 29.700 -0.223 0.000 1.198 498 E HN 0.647 nan 8.360 nan 0.000 0.407 499 H N 0.000 118.931 119.070 -0.232 0.000 2.539 499 H HA 0.000 4.558 4.556 0.003 0.000 0.296 499 H CA 0.000 55.970 56.048 -0.130 0.000 1.023 499 H CB 0.000 29.678 29.762 -0.139 0.000 1.292 499 H HN 0.000 nan 8.280 nan 0.000 0.496