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 1gle_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 0.000 176.264 176.600 -0.560 0.000 0.988 4 K CA 0.000 55.958 56.287 -0.549 0.000 0.838 4 K CB 0.000 32.452 32.500 -0.079 0.000 1.064 5 Y N 1.793 122.126 120.300 0.055 0.000 2.604 5 Y HA 0.527 5.078 4.550 0.003 0.000 0.331 5 Y C -0.560 175.070 175.900 -0.451 0.000 1.158 5 Y CA -1.424 56.553 58.100 -0.206 0.000 1.056 5 Y CB 0.571 39.000 38.460 -0.053 0.000 1.330 5 Y HN 0.274 nan 8.280 nan 0.000 0.457 6 I N 0.417 120.720 120.570 -0.446 0.000 2.677 6 I HA 0.740 4.911 4.170 0.003 0.000 0.305 6 I C -0.474 175.598 176.117 -0.076 0.000 0.988 6 I CA -1.198 59.905 61.300 -0.328 0.000 1.260 6 I CB 1.144 38.892 38.000 -0.421 0.000 1.410 6 I HN 0.356 nan 8.210 nan 0.000 0.523 7 V N 2.870 122.760 119.914 -0.040 0.000 2.577 7 V HA 0.800 4.922 4.120 0.003 0.000 0.303 7 V C -0.162 175.944 176.094 0.019 0.000 1.042 7 V CA -0.530 61.767 62.300 -0.004 0.000 0.872 7 V CB 1.528 33.346 31.823 -0.008 0.000 0.998 7 V HN 1.041 nan 8.190 nan 0.000 0.423 8 A N 5.395 128.232 122.820 0.029 0.000 2.325 8 A HA 0.951 5.272 4.320 0.003 0.000 0.333 8 A C -1.370 176.230 177.584 0.028 0.000 1.155 8 A CA -0.537 51.522 52.037 0.036 0.000 0.814 8 A CB 1.212 20.235 19.000 0.039 0.000 1.206 8 A HN 0.626 nan 8.150 nan 0.000 0.482 9 L N 1.939 123.179 121.223 0.028 0.000 2.325 9 L HA 0.431 4.772 4.340 0.003 0.000 0.281 9 L C -0.720 176.166 176.870 0.026 0.000 1.004 9 L CA -0.098 54.759 54.840 0.029 0.000 0.823 9 L CB 1.654 43.732 42.059 0.032 0.000 1.236 9 L HN 0.686 nan 8.230 nan 0.000 0.415 10 D N 3.199 123.620 120.400 0.035 0.000 2.460 10 D HA 0.144 4.786 4.640 0.003 0.000 0.232 10 D C -0.792 175.545 176.300 0.062 0.000 1.079 10 D CA -0.221 53.803 54.000 0.040 0.000 0.864 10 D CB 1.099 41.925 40.800 0.043 0.000 1.048 10 D HN 0.293 nan 8.370 nan 0.000 0.523 11 Q N 2.740 122.572 119.800 0.054 0.000 2.430 11 Q HA 0.472 4.814 4.340 0.003 0.000 0.245 11 Q C -0.342 175.723 176.000 0.109 0.000 1.021 11 Q CA -0.639 55.206 55.803 0.070 0.000 0.867 11 Q CB 1.225 29.980 28.738 0.028 0.000 1.210 11 Q HN 0.587 nan 8.270 nan 0.000 0.487 12 G N 1.781 110.703 108.800 0.203 0.000 2.491 12 G HA2 0.315 4.277 3.960 0.003 0.000 0.327 12 G HA3 0.315 4.277 3.960 0.003 0.000 0.327 12 G C 0.718 175.855 174.900 0.395 0.000 1.189 12 G CA -0.240 45.010 45.100 0.250 0.000 0.956 12 G HN 0.552 nan 8.290 nan 0.000 0.491 13 T N 0.280 115.084 114.554 0.416 0.000 2.652 13 T HA -0.163 4.188 4.350 0.003 0.000 0.267 13 T C 2.577 177.493 174.700 0.359 0.000 1.039 13 T CA 2.193 64.617 62.100 0.539 0.000 1.153 13 T CB -0.418 68.881 68.868 0.718 0.000 0.863 13 T HN 0.450 nan 8.240 nan 0.000 0.428 14 T N 1.760 116.413 114.554 0.165 0.000 2.639 14 T HA 0.037 4.388 4.350 0.003 0.000 0.261 14 T C 1.232 175.733 174.700 -0.332 0.000 1.053 14 T CA 1.249 63.294 62.100 -0.092 0.000 1.158 14 T CB -0.164 68.713 68.868 0.014 0.000 0.863 14 T HN 0.596 nan 8.240 nan 0.000 0.413 15 S N -0.532 115.234 115.700 0.110 0.000 2.720 15 S HA 0.671 5.143 4.470 0.003 0.000 0.287 15 S C -1.127 173.787 174.600 0.522 0.000 1.168 15 S CA -0.949 57.506 58.200 0.426 0.000 0.832 15 S CB 2.089 65.417 63.200 0.213 0.000 1.166 15 S HN 0.098 nan 8.310 nan 0.000 0.493 16 S N 0.980 116.922 115.700 0.403 0.000 2.475 16 S HA 0.737 5.208 4.470 0.003 0.000 0.298 16 S C -0.198 174.476 174.600 0.123 0.000 1.119 16 S CA -0.928 57.383 58.200 0.184 0.000 1.085 16 S CB 0.892 64.132 63.200 0.066 0.000 1.028 16 S HN 0.806 nan 8.310 nan 0.000 0.489 17 R N 0.652 121.204 120.500 0.087 0.000 2.905 17 R HA 0.865 5.206 4.340 0.003 0.000 0.260 17 R C -1.951 174.373 176.300 0.040 0.000 1.086 17 R CA -1.043 55.094 56.100 0.061 0.000 0.978 17 R CB 1.445 31.783 30.300 0.064 0.000 1.215 17 R HN 0.619 nan 8.270 nan 0.000 0.480 18 A N 1.662 124.498 122.820 0.027 0.000 2.497 18 A HA 0.478 4.800 4.320 0.003 0.000 0.280 18 A C -1.470 176.119 177.584 0.008 0.000 1.065 18 A CA -0.636 51.411 52.037 0.015 0.000 0.781 18 A CB 1.543 20.547 19.000 0.006 0.000 1.289 18 A HN 0.362 nan 8.150 nan 0.000 0.415 19 V N 2.113 122.033 119.914 0.010 0.000 2.513 19 V HA 0.640 4.761 4.120 0.003 0.000 0.299 19 V C -0.226 175.868 176.094 -0.000 0.000 1.035 19 V CA -0.677 61.627 62.300 0.008 0.000 0.889 19 V CB 1.756 33.591 31.823 0.020 0.000 0.988 19 V HN 0.646 nan 8.190 nan 0.000 0.440 20 V N 5.584 125.486 119.914 -0.020 0.000 2.407 20 V HA 0.543 4.665 4.120 0.003 0.000 0.291 20 V C -0.181 175.905 176.094 -0.014 0.000 1.018 20 V CA -0.277 61.992 62.300 -0.053 0.000 0.842 20 V CB 1.460 33.192 31.823 -0.151 0.000 0.996 20 V HN 0.865 nan 8.190 nan 0.000 0.426 21 M N 3.743 123.382 119.600 0.065 0.000 2.664 21 M HA 0.530 5.012 4.480 0.003 0.000 0.314 21 M C -0.363 176.115 176.300 0.297 0.000 1.200 21 M CA -0.561 54.846 55.300 0.178 0.000 0.916 21 M CB 1.999 34.773 32.600 0.290 0.000 1.717 21 M HN 0.849 nan 8.290 nan 0.000 0.470 22 D N -1.654 118.978 120.400 0.387 0.000 2.478 22 D HA 0.145 4.786 4.640 0.003 0.000 0.263 22 D C 0.695 177.369 176.300 0.623 0.000 1.153 22 D CA -0.233 54.092 54.000 0.542 0.000 1.038 22 D CB 0.323 41.401 40.800 0.463 0.000 1.120 22 D HN 0.696 nan 8.370 nan 0.000 0.564 23 H N -1.215 118.176 119.070 0.535 0.000 2.387 23 H HA -0.108 4.450 4.556 0.003 0.000 0.299 23 H C 0.921 176.542 175.328 0.487 0.000 1.090 23 H CA 1.887 58.194 56.048 0.432 0.000 1.332 23 H CB -0.022 29.685 29.762 -0.091 0.000 1.386 23 H HN 0.394 nan 8.280 nan 0.000 0.516 24 D N -0.003 120.610 120.400 0.355 0.000 2.378 24 D HA 0.038 4.680 4.640 0.003 0.000 0.227 24 D C 0.361 176.794 176.300 0.222 0.000 1.012 24 D CA 0.940 55.078 54.000 0.230 0.000 0.905 24 D CB -0.466 40.458 40.800 0.207 0.000 0.895 24 D HN 0.586 nan 8.370 nan 0.000 0.532 25 A N 0.311 123.346 122.820 0.359 0.000 2.876 25 A HA -0.224 4.098 4.320 0.003 0.000 0.287 25 A C -0.284 177.440 177.584 0.233 0.000 1.455 25 A CA 0.170 52.421 52.037 0.356 0.000 0.744 25 A CB -2.169 16.992 19.000 0.268 0.000 1.041 25 A HN 0.250 nan 8.150 nan 0.000 0.500 26 N N -0.339 118.495 118.700 0.223 0.000 2.399 26 N HA 0.612 5.353 4.740 0.003 0.000 0.295 26 N C -0.337 175.252 175.510 0.132 0.000 1.048 26 N CA -0.560 52.582 53.050 0.153 0.000 0.886 26 N CB 0.891 39.461 38.487 0.138 0.000 1.185 26 N HN 0.294 nan 8.380 nan 0.000 0.487 27 I N 3.042 123.667 120.570 0.091 0.000 2.494 27 I HA -0.001 4.171 4.170 0.003 0.000 0.289 27 I C 1.454 177.597 176.117 0.044 0.000 1.106 27 I CA 0.044 61.383 61.300 0.063 0.000 1.369 27 I CB 0.070 38.097 38.000 0.046 0.000 1.410 27 I HN 0.471 nan 8.210 nan 0.000 0.523 28 I N 3.446 124.031 120.570 0.024 0.000 2.494 28 I HA 0.062 4.234 4.170 0.003 0.000 0.250 28 I C 0.925 177.022 176.117 -0.033 0.000 1.112 28 I CA 0.749 62.042 61.300 -0.011 0.000 1.438 28 I CB -0.321 37.642 38.000 -0.063 0.000 1.111 28 I HN 0.693 nan 8.210 nan 0.000 0.431 29 S N -0.384 115.292 115.700 -0.039 0.000 2.556 29 S HA 0.660 5.132 4.470 0.003 0.000 0.280 29 S C -1.231 173.354 174.600 -0.024 0.000 1.141 29 S CA -0.637 57.542 58.200 -0.036 0.000 0.883 29 S CB 0.996 64.162 63.200 -0.056 0.000 1.103 29 S HN -0.162 nan 8.310 nan 0.000 0.453 30 V N 1.835 121.742 119.914 -0.013 0.000 3.040 30 V HA 0.904 5.026 4.120 0.003 0.000 0.312 30 V C -0.604 175.490 176.094 -0.001 0.000 1.115 30 V CA -0.877 61.421 62.300 -0.003 0.000 0.998 30 V CB 2.156 33.983 31.823 0.008 0.000 1.042 30 V HN 1.031 nan 8.190 nan 0.000 0.433 31 S N 1.751 117.455 115.700 0.006 0.000 2.677 31 S HA 0.647 5.119 4.470 0.003 0.000 0.283 31 S C -0.904 173.711 174.600 0.025 0.000 1.159 31 S CA -0.675 57.531 58.200 0.010 0.000 1.001 31 S CB 1.811 65.011 63.200 0.001 0.000 1.032 31 S HN 0.778 nan 8.310 nan 0.000 0.487 32 Q N 0.979 120.799 119.800 0.032 0.000 2.348 32 Q HA 0.841 5.183 4.340 0.003 0.000 0.271 32 Q C -0.540 175.494 176.000 0.056 0.000 1.067 32 Q CA -0.537 55.298 55.803 0.053 0.000 0.839 32 Q CB 1.494 30.262 28.738 0.051 0.000 1.354 32 Q HN 0.852 nan 8.270 nan 0.000 0.447 33 R N 1.824 122.377 120.500 0.088 0.000 2.585 33 R HA 0.304 4.646 4.340 0.003 0.000 0.288 33 R C -1.338 175.070 176.300 0.179 0.000 1.194 33 R CA -0.678 55.482 56.100 0.100 0.000 1.006 33 R CB 0.345 30.689 30.300 0.072 0.000 1.229 33 R HN 0.801 nan 8.270 nan 0.000 0.412 34 E N 1.529 121.808 120.200 0.131 0.000 2.371 34 E HA 0.720 5.071 4.350 0.003 0.000 0.257 34 E C -0.246 176.468 176.600 0.190 0.000 1.134 34 E CA -0.368 56.094 56.400 0.104 0.000 0.919 34 E CB 0.831 30.525 29.700 -0.010 0.000 1.025 34 E HN 0.670 nan 8.360 nan 0.000 0.438 35 F N -2.423 117.560 119.950 0.055 0.000 2.601 35 F HA 0.397 4.925 4.527 0.003 0.000 0.309 35 F C -0.208 175.615 175.800 0.039 0.000 1.089 35 F CA -1.396 56.636 58.000 0.053 0.000 0.940 35 F CB 0.919 39.959 39.000 0.068 0.000 1.273 35 F HN 0.262 nan 8.300 nan 0.000 0.450 36 E N 1.980 122.240 120.200 0.100 0.000 2.508 36 E HA 0.008 4.359 4.350 0.003 0.000 0.266 36 E C -0.932 175.600 176.600 -0.112 0.000 1.010 36 E CA 0.416 56.808 56.400 -0.013 0.000 0.955 36 E CB 0.563 30.277 29.700 0.024 0.000 0.946 36 E HN 0.636 nan 8.360 nan 0.000 0.454 37 Q N 3.026 122.668 119.800 -0.263 0.000 2.310 37 Q HA 0.412 4.754 4.340 0.003 0.000 0.270 37 Q C -0.773 174.789 176.000 -0.729 0.000 1.025 37 Q CA -0.622 54.853 55.803 -0.546 0.000 0.772 37 Q CB 1.439 29.819 28.738 -0.596 0.000 1.253 37 Q HN 0.369 nan 8.270 nan 0.000 0.450 38 I N 2.542 122.663 120.570 -0.749 0.000 2.404 38 I HA 0.327 4.498 4.170 0.003 0.000 0.293 38 I C -1.109 174.599 176.117 -0.681 0.000 0.992 38 I CA -0.695 60.272 61.300 -0.555 0.000 1.149 38 I CB 0.967 38.837 38.000 -0.217 0.000 1.315 38 I HN 0.395 nan 8.210 nan 0.000 0.446 39 Y N 6.582 126.871 120.300 -0.019 0.000 2.376 39 Y HA 0.417 4.968 4.550 0.003 0.000 0.326 39 Y C -1.815 174.087 175.900 0.002 0.000 0.970 39 Y CA -1.925 56.178 58.100 0.004 0.000 1.248 39 Y CB 0.787 39.239 38.460 -0.014 0.000 1.117 39 Y HN 0.454 nan 8.280 nan 0.000 0.476 40 P HA 0.113 nan 4.420 nan 0.000 0.245 40 P C -0.203 177.033 177.300 -0.106 0.000 1.203 40 P CA 0.510 63.641 63.100 0.052 0.000 0.792 40 P CB 1.037 32.822 31.700 0.142 0.000 0.997 41 K N -1.760 118.551 120.400 -0.148 0.000 2.642 41 K HA 0.344 4.666 4.320 0.003 0.000 0.290 41 K C -2.445 174.029 176.600 -0.211 0.000 1.006 41 K CA -1.528 54.526 56.287 -0.388 0.000 0.869 41 K CB 0.844 32.690 32.500 -1.092 0.000 1.499 41 K HN -0.450 nan 8.250 nan 0.000 0.403 42 P HA -0.176 nan 4.420 nan 0.000 0.207 42 P C 0.741 178.082 177.300 0.068 0.000 0.926 42 P CA 1.885 64.960 63.100 -0.043 0.000 0.982 42 P CB -0.127 31.557 31.700 -0.027 0.000 0.686 43 G N -2.541 106.345 108.800 0.144 0.000 2.843 43 G HA2 -0.093 3.868 3.960 0.003 0.000 0.205 43 G HA3 -0.093 3.868 3.960 0.003 0.000 0.205 43 G C -0.480 174.612 174.900 0.321 0.000 1.160 43 G CA -0.083 45.138 45.100 0.201 0.000 0.819 43 G HN 0.171 nan 8.290 nan 0.000 0.516 44 W N -0.695 120.582 121.300 -0.037 0.000 2.496 44 W HA 0.644 5.305 4.660 0.002 0.000 0.327 44 W C -0.412 176.104 176.519 -0.005 0.000 1.086 44 W CA -1.343 55.961 57.345 -0.068 0.000 1.222 44 W CB 1.442 30.859 29.460 -0.070 0.000 1.304 44 W HN -0.184 nan 8.180 nan 0.000 0.547 45 V N 2.025 121.985 119.914 0.078 0.000 2.925 45 V HA 0.585 4.707 4.120 0.003 0.000 0.311 45 V C -0.626 175.380 176.094 -0.147 0.000 1.104 45 V CA -1.303 60.955 62.300 -0.071 0.000 0.954 45 V CB 2.181 33.899 31.823 -0.175 0.000 1.022 45 V HN 0.510 nan 8.190 nan 0.000 0.427 46 E N 1.085 121.159 120.200 -0.211 0.000 2.375 46 E HA 0.605 4.956 4.350 0.003 0.000 0.280 46 E C -1.890 174.653 176.600 -0.096 0.000 0.972 46 E CA -0.856 55.496 56.400 -0.079 0.000 0.782 46 E CB 2.576 32.287 29.700 0.018 0.000 1.229 46 E HN 0.897 nan 8.360 nan 0.000 0.439 47 H N -0.165 118.882 119.070 -0.039 0.000 2.771 47 H HA 0.400 4.957 4.556 0.003 0.000 0.367 47 H C -1.198 174.125 175.328 -0.009 0.000 1.172 47 H CA -1.088 54.974 56.048 0.024 0.000 1.186 47 H CB 1.087 30.954 29.762 0.175 0.000 1.790 47 H HN 0.335 nan 8.280 nan 0.000 0.556 48 D N 1.403 121.890 120.400 0.144 0.000 2.373 48 D HA 0.234 4.875 4.640 0.003 0.000 0.227 48 D C -1.740 174.543 176.300 -0.028 0.000 1.091 48 D CA -2.322 51.699 54.000 0.036 0.000 0.840 48 D CB 1.250 42.084 40.800 0.056 0.000 1.060 48 D HN 0.130 nan 8.370 nan 0.000 0.502 49 P HA -0.235 nan 4.420 nan 0.000 0.218 49 P C 1.248 178.606 177.300 0.098 0.000 1.154 49 P CA 1.303 64.217 63.100 -0.310 0.000 0.872 49 P CB 0.111 31.348 31.700 -0.773 0.000 0.790 50 M N -1.405 118.288 119.600 0.154 0.000 2.476 50 M HA -0.069 4.412 4.480 0.003 0.000 0.262 50 M C 1.964 178.378 176.300 0.190 0.000 1.079 50 M CA 1.360 56.842 55.300 0.303 0.000 1.104 50 M CB -0.710 32.045 32.600 0.258 0.000 1.409 50 M HN -0.050 nan 8.290 nan 0.000 0.467 51 E N -0.089 120.163 120.200 0.087 0.000 2.170 51 E HA -0.058 4.293 4.350 0.003 0.000 0.191 51 E C 1.848 178.367 176.600 -0.135 0.000 0.981 51 E CA 0.662 57.067 56.400 0.007 0.000 0.830 51 E CB 0.173 29.909 29.700 0.060 0.000 0.775 51 E HN 0.464 nan 8.360 nan 0.000 0.470 52 I N 0.475 120.928 120.570 -0.196 0.000 2.142 52 I HA -0.274 3.897 4.170 0.003 0.000 0.240 52 I C 2.480 178.592 176.117 -0.008 0.000 1.078 52 I CA 1.133 62.219 61.300 -0.357 0.000 1.343 52 I CB -0.910 36.989 38.000 -0.170 0.000 1.046 52 I HN 0.400 nan 8.210 nan 0.000 0.405 53 W N 2.554 123.843 121.300 -0.018 0.000 2.277 53 W HA -0.376 4.285 4.660 0.003 0.000 0.330 53 W C 2.779 179.277 176.519 -0.035 0.000 1.263 53 W CA 1.852 59.214 57.345 0.028 0.000 1.211 53 W CB -0.135 29.420 29.460 0.160 0.000 1.167 53 W HN 0.166 nan 8.180 nan 0.000 0.459 54 A N 0.122 122.707 122.820 -0.392 0.000 1.892 54 A HA -0.285 4.036 4.320 0.003 0.000 0.218 54 A C 1.886 179.271 177.584 -0.331 0.000 1.188 54 A CA 2.833 54.572 52.037 -0.497 0.000 0.631 54 A CB -1.604 17.252 19.000 -0.240 0.000 0.822 54 A HN 0.455 nan 8.150 nan 0.000 0.447 55 T N -1.502 112.939 114.554 -0.189 0.000 2.708 55 T HA -0.148 4.204 4.350 0.003 0.000 0.266 55 T C 2.192 176.829 174.700 -0.104 0.000 1.037 55 T CA 1.879 63.910 62.100 -0.114 0.000 1.146 55 T CB -0.222 68.596 68.868 -0.083 0.000 0.865 55 T HN 0.537 nan 8.240 nan 0.000 0.435 56 Q N 1.309 121.054 119.800 -0.092 0.000 2.050 56 Q HA -0.083 4.259 4.340 0.003 0.000 0.202 56 Q C 2.412 178.377 176.000 -0.059 0.000 0.980 56 Q CA 2.367 58.162 55.803 -0.014 0.000 0.840 56 Q CB -0.630 28.170 28.738 0.103 0.000 0.898 56 Q HN 0.662 nan 8.270 nan 0.000 0.424 57 S N -0.778 114.778 115.700 -0.240 0.000 2.398 57 S HA -0.235 4.237 4.470 0.003 0.000 0.220 57 S C 2.153 176.630 174.600 -0.204 0.000 1.038 57 S CA 1.563 59.564 58.200 -0.332 0.000 1.080 57 S CB -1.411 61.260 63.200 -0.882 0.000 1.039 57 S HN 0.405 nan 8.310 nan 0.000 0.419 58 S N 0.837 116.393 115.700 -0.240 0.000 2.409 58 S HA -0.240 4.231 4.470 0.003 0.000 0.237 58 S C 2.003 176.554 174.600 -0.083 0.000 1.060 58 S CA 2.140 60.253 58.200 -0.146 0.000 1.052 58 S CB -1.394 61.723 63.200 -0.137 0.000 0.871 58 S HN 0.756 nan 8.310 nan 0.000 0.465 59 T N 0.656 115.171 114.554 -0.065 0.000 2.867 59 T HA -0.020 4.332 4.350 0.003 0.000 0.268 59 T C 1.579 176.265 174.700 -0.023 0.000 1.057 59 T CA 1.154 63.237 62.100 -0.027 0.000 1.136 59 T CB -0.327 68.540 68.868 -0.000 0.000 0.874 59 T HN 0.244 nan 8.240 nan 0.000 0.466 60 L N 1.178 122.384 121.223 -0.028 0.000 1.976 60 L HA 0.004 4.346 4.340 0.003 0.000 0.209 60 L C 2.659 179.515 176.870 -0.023 0.000 1.071 60 L CA 1.581 56.411 54.840 -0.017 0.000 0.746 60 L CB -1.209 40.845 42.059 -0.009 0.000 0.890 60 L HN 0.115 nan 8.230 nan 0.000 0.432 61 V N -0.180 119.715 119.914 -0.032 0.000 2.231 61 V HA -0.381 3.740 4.120 0.003 0.000 0.250 61 V C 2.577 178.654 176.094 -0.028 0.000 1.058 61 V CA 2.214 64.496 62.300 -0.031 0.000 1.022 61 V CB -0.737 31.060 31.823 -0.043 0.000 0.640 61 V HN 0.569 nan 8.190 nan 0.000 0.445 62 E N -0.224 119.958 120.200 -0.030 0.000 2.219 62 E HA -0.206 4.146 4.350 0.003 0.000 0.198 62 E C 1.983 178.568 176.600 -0.025 0.000 0.998 62 E CA 1.832 58.216 56.400 -0.026 0.000 0.818 62 E CB 0.032 29.717 29.700 -0.024 0.000 0.741 62 E HN 0.641 nan 8.360 nan 0.000 0.477 63 V N -0.010 119.887 119.914 -0.028 0.000 2.379 63 V HA -0.184 3.938 4.120 0.003 0.000 0.243 63 V C 2.491 178.555 176.094 -0.050 0.000 1.035 63 V CA 0.918 63.197 62.300 -0.035 0.000 1.035 63 V CB -0.676 31.127 31.823 -0.035 0.000 0.673 63 V HN 0.218 nan 8.190 nan 0.000 0.457 64 L N 0.594 121.791 121.223 -0.045 0.000 2.017 64 L HA -0.157 4.184 4.340 0.003 0.000 0.208 64 L C 2.930 179.779 176.870 -0.036 0.000 1.073 64 L CA 1.863 56.676 54.840 -0.045 0.000 0.745 64 L CB -0.808 41.236 42.059 -0.024 0.000 0.894 64 L HN 0.415 nan 8.230 nan 0.000 0.432 65 A N 0.482 123.286 122.820 -0.027 0.000 1.858 65 A HA -0.263 4.058 4.320 0.003 0.000 0.216 65 A C 2.647 180.218 177.584 -0.022 0.000 1.190 65 A CA 2.585 54.610 52.037 -0.020 0.000 0.617 65 A CB -0.845 18.143 19.000 -0.019 0.000 0.827 65 A HN 0.357 nan 8.150 nan 0.000 0.443 66 K N -0.653 119.731 120.400 -0.027 0.000 2.113 66 K HA 0.089 4.411 4.320 0.003 0.000 0.208 66 K C 2.233 178.815 176.600 -0.030 0.000 1.047 66 K CA 2.263 58.535 56.287 -0.026 0.000 0.928 66 K CB -1.211 31.274 32.500 -0.026 0.000 0.716 66 K HN 0.987 nan 8.250 nan 0.000 0.446 67 A N -0.595 122.196 122.820 -0.048 0.000 1.997 67 A HA 0.410 4.732 4.320 0.003 0.000 0.212 67 A C 1.144 178.705 177.584 -0.037 0.000 1.178 67 A CA 1.601 53.602 52.037 -0.061 0.000 0.698 67 A CB -0.419 18.506 19.000 -0.125 0.000 0.842 67 A HN 1.701 nan 8.150 nan 0.000 0.458 68 D N -1.349 119.035 120.400 -0.027 0.000 4.303 68 D HA 0.115 4.756 4.640 0.003 0.000 0.230 68 D C -0.604 175.704 176.300 0.014 0.000 1.172 68 D CA 0.839 54.838 54.000 -0.001 0.000 1.001 68 D CB -1.953 38.853 40.800 0.010 0.000 0.641 68 D HN 0.914 nan 8.370 nan 0.000 0.296 69 I N 0.408 120.990 120.570 0.020 0.000 2.800 69 I HA 0.694 4.865 4.170 0.003 0.000 0.294 69 I C -0.216 175.934 176.117 0.055 0.000 1.538 69 I CA -0.068 61.268 61.300 0.060 0.000 1.010 69 I CB 2.260 40.258 38.000 -0.003 0.000 1.381 69 I HN 0.716 nan 8.210 nan 0.000 0.462 70 S N 1.909 117.656 115.700 0.078 0.000 2.661 70 S HA 0.736 5.208 4.470 0.003 0.000 0.285 70 S C 1.169 175.803 174.600 0.057 0.000 1.138 70 S CA 0.218 58.450 58.200 0.052 0.000 0.855 70 S CB 1.495 64.716 63.200 0.034 0.000 1.136 70 S HN 0.932 nan 8.310 nan 0.000 0.484 71 S N 1.020 116.742 115.700 0.038 0.000 2.441 71 S HA -0.292 4.180 4.470 0.003 0.000 0.249 71 S C 1.632 176.252 174.600 0.034 0.000 1.097 71 S CA 3.313 61.532 58.200 0.032 0.000 1.080 71 S CB -2.072 61.140 63.200 0.021 0.000 0.914 71 S HN 1.001 nan 8.310 nan 0.000 0.464 72 D N 0.653 121.073 120.400 0.034 0.000 2.149 72 D HA -0.110 4.532 4.640 0.003 0.000 0.198 72 D C 1.985 178.303 176.300 0.029 0.000 0.990 72 D CA 1.621 55.637 54.000 0.027 0.000 0.839 72 D CB -0.695 40.118 40.800 0.023 0.000 0.948 72 D HN 0.916 nan 8.370 nan 0.000 0.460 73 Q N -0.635 119.201 119.800 0.061 0.000 2.282 73 Q HA 0.241 4.582 4.340 0.003 0.000 0.206 73 Q C 0.667 176.709 176.000 0.070 0.000 0.878 73 Q CA -0.252 55.577 55.803 0.045 0.000 0.944 73 Q CB -0.048 28.743 28.738 0.089 0.000 1.100 73 Q HN 0.757 nan 8.270 nan 0.000 0.509 74 I N -1.463 119.169 120.570 0.104 0.000 2.301 74 I HA 0.489 4.660 4.170 0.003 0.000 0.292 74 I C 0.973 177.093 176.117 0.006 0.000 1.046 74 I CA -0.420 60.931 61.300 0.086 0.000 1.282 74 I CB 1.302 39.348 38.000 0.076 0.000 1.409 74 I HN -0.058 nan 8.210 nan 0.000 0.484 75 A N 5.085 127.869 122.820 -0.061 0.000 1.858 75 A HA 0.458 4.780 4.320 0.003 0.000 0.216 75 A C 1.357 178.903 177.584 -0.062 0.000 1.190 75 A CA 1.620 53.622 52.037 -0.059 0.000 0.617 75 A CB -0.570 18.390 19.000 -0.067 0.000 0.827 75 A HN 1.266 nan 8.150 nan 0.000 0.443 76 A N -2.666 120.088 122.820 -0.110 0.000 2.536 76 A HA 0.608 4.930 4.320 0.003 0.000 0.293 76 A C -1.747 175.822 177.584 -0.026 0.000 1.119 76 A CA -0.503 51.508 52.037 -0.043 0.000 0.654 76 A CB 0.279 19.269 19.000 -0.016 0.000 1.291 76 A HN 0.264 nan 8.150 nan 0.000 0.439 77 I N 0.881 121.463 120.570 0.020 0.000 2.378 77 I HA 0.583 4.755 4.170 0.003 0.000 0.291 77 I C 0.715 176.872 176.117 0.066 0.000 0.992 77 I CA -0.439 60.882 61.300 0.036 0.000 1.154 77 I CB 1.473 39.498 38.000 0.041 0.000 1.315 77 I HN 0.830 nan 8.210 nan 0.000 0.448 78 G N 6.888 115.726 108.800 0.064 0.000 2.379 78 G HA2 0.724 4.685 3.960 0.003 0.000 0.327 78 G HA3 0.724 4.685 3.960 0.003 0.000 0.327 78 G C -0.809 174.119 174.900 0.047 0.000 1.145 78 G CA -0.360 44.789 45.100 0.081 0.000 0.905 78 G HN 0.458 nan 8.290 nan 0.000 0.466 79 I N 1.681 122.268 120.570 0.028 0.000 2.436 79 I HA 0.378 4.550 4.170 0.003 0.000 0.289 79 I C -0.428 175.675 176.117 -0.024 0.000 1.010 79 I CA -0.620 60.677 61.300 -0.006 0.000 1.098 79 I CB 2.510 40.489 38.000 -0.035 0.000 1.266 79 I HN 0.457 nan 8.210 nan 0.000 0.434 80 T N 3.265 117.809 114.554 -0.016 0.000 2.848 80 T HA 0.513 4.864 4.350 0.003 0.000 0.285 80 T C -0.683 174.005 174.700 -0.020 0.000 0.995 80 T CA -0.994 61.091 62.100 -0.025 0.000 0.970 80 T CB 1.560 70.417 68.868 -0.018 0.000 0.976 80 T HN 0.762 nan 8.240 nan 0.000 0.441 81 N N 1.127 119.804 118.700 -0.040 0.000 2.629 81 N HA 0.503 5.245 4.740 0.003 0.000 0.279 81 N C -1.012 174.469 175.510 -0.048 0.000 1.344 81 N CA -1.396 51.636 53.050 -0.029 0.000 0.789 81 N CB 1.308 39.772 38.487 -0.038 0.000 1.508 81 N HN 0.649 nan 8.380 nan 0.000 0.516 82 Q N 0.334 120.126 119.800 -0.014 0.000 2.314 82 Q HA 0.398 4.739 4.340 0.003 0.000 0.258 82 Q C -0.587 175.368 176.000 -0.075 0.000 0.954 82 Q CA -0.554 55.229 55.803 -0.034 0.000 0.890 82 Q CB 1.024 29.857 28.738 0.158 0.000 1.210 82 Q HN 0.425 nan 8.270 nan 0.000 0.410 83 R N 1.323 121.691 120.500 -0.220 0.000 2.652 83 R HA 0.125 4.466 4.340 0.003 0.000 0.272 83 R C 0.184 176.494 176.300 0.016 0.000 1.162 83 R CA -0.245 55.773 56.100 -0.136 0.000 1.199 83 R CB 0.174 30.361 30.300 -0.188 0.000 1.166 83 R HN 0.854 nan 8.270 nan 0.000 0.597 84 E N -1.389 118.835 120.200 0.040 0.000 4.931 84 E HA -0.322 4.029 4.350 0.003 0.000 0.176 84 E C 0.025 176.725 176.600 0.167 0.000 1.336 84 E CA 2.345 58.821 56.400 0.127 0.000 2.234 84 E CB -1.930 27.817 29.700 0.078 0.000 1.887 84 E HN 0.818 nan 8.360 nan 0.000 0.354 85 T N 1.247 115.926 114.554 0.208 0.000 2.576 85 T HA 0.051 4.402 4.350 0.003 0.000 0.251 85 T C 0.154 174.861 174.700 0.012 0.000 1.050 85 T CA 0.711 62.888 62.100 0.128 0.000 1.286 85 T CB -0.224 68.732 68.868 0.147 0.000 1.028 85 T HN 0.194 nan 8.240 nan 0.000 0.509 86 T N 6.347 120.917 114.554 0.026 0.000 2.916 86 T HA 0.462 4.814 4.350 0.003 0.000 0.303 86 T C 0.282 174.931 174.700 -0.086 0.000 1.025 86 T CA -0.202 61.905 62.100 0.010 0.000 1.142 86 T CB 0.076 69.030 68.868 0.144 0.000 0.947 86 T HN 0.656 nan 8.240 nan 0.000 0.544 87 I N 2.497 122.976 120.570 -0.151 0.000 2.752 87 I HA 0.433 4.604 4.170 0.003 0.000 0.295 87 I C -0.983 175.255 176.117 0.202 0.000 1.219 87 I CA -1.059 60.189 61.300 -0.086 0.000 1.030 87 I CB 2.419 40.223 38.000 -0.326 0.000 1.259 87 I HN 0.277 nan 8.210 nan 0.000 0.423 88 V N 4.605 124.679 119.914 0.267 0.000 2.588 88 V HA 0.575 4.697 4.120 0.003 0.000 0.304 88 V C -1.529 174.765 176.094 0.334 0.000 1.042 88 V CA -0.465 61.976 62.300 0.236 0.000 0.877 88 V CB 1.800 33.700 31.823 0.128 0.000 0.996 88 V HN 0.876 nan 8.190 nan 0.000 0.425 89 W N 1.707 122.956 121.300 -0.084 0.000 3.624 89 W HA 0.616 5.278 4.660 0.002 0.000 0.312 89 W C -0.609 175.873 176.519 -0.062 0.000 1.203 89 W CA -0.763 56.535 57.345 -0.079 0.000 1.225 89 W CB 0.604 30.010 29.460 -0.090 0.000 1.321 89 W HN 0.518 nan 8.180 nan 0.000 0.506 90 E N 4.354 124.610 120.200 0.093 0.000 2.729 90 E HA -0.178 4.174 4.350 0.003 0.000 0.246 90 E C 1.362 178.039 176.600 0.128 0.000 0.984 90 E CA 0.488 56.925 56.400 0.062 0.000 0.951 90 E CB 1.080 30.856 29.700 0.127 0.000 0.914 90 E HN 0.607 nan 8.360 nan 0.000 0.509 91 K N 4.202 124.626 120.400 0.040 0.000 2.001 91 K HA -0.306 4.016 4.320 0.003 0.000 0.214 91 K C 2.148 178.963 176.600 0.358 0.000 1.050 91 K CA 2.107 58.523 56.287 0.215 0.000 0.934 91 K CB -0.146 32.408 32.500 0.090 0.000 0.718 91 K HN 0.569 nan 8.250 nan 0.000 0.443 92 E N 0.543 120.861 120.200 0.196 0.000 2.045 92 E HA -0.302 4.049 4.350 0.003 0.000 0.212 92 E C 1.896 178.620 176.600 0.207 0.000 1.039 92 E CA 2.999 59.494 56.400 0.160 0.000 0.860 92 E CB -2.086 nan 29.700 nan 0.000 0.776 92 E HN 0.780 nan 8.360 nan 0.000 0.467 93 T N -3.465 111.218 114.554 0.216 0.000 2.622 93 T HA 0.196 4.547 4.350 0.003 0.000 0.266 93 T C 2.083 176.965 174.700 0.304 0.000 1.047 93 T CA 2.244 64.477 62.100 0.220 0.000 1.159 93 T CB -0.681 68.303 68.868 0.194 0.000 0.863 93 T HN 1.924 nan 8.240 nan 0.000 0.422 94 G N 1.514 110.575 108.800 0.435 0.000 2.140 94 G HA2 -0.194 3.768 3.960 0.003 0.000 0.211 94 G HA3 -0.194 3.768 3.960 0.003 0.000 0.211 94 G C -0.184 174.910 174.900 0.324 0.000 1.013 94 G CA 0.229 45.617 45.100 0.479 0.000 0.705 94 G HN 0.984 nan 8.290 nan 0.000 0.508 95 K N 0.235 120.826 120.400 0.318 0.000 2.345 95 K HA 0.730 5.052 4.320 0.003 0.000 0.255 95 K C -2.983 173.762 176.600 0.242 0.000 0.934 95 K CA -2.349 54.088 56.287 0.251 0.000 0.801 95 K CB 2.861 35.471 32.500 0.183 0.000 1.137 95 K HN -0.039 nan 8.250 nan 0.000 0.424 96 P HA 0.096 nan 4.420 nan 0.000 0.280 96 P C 0.397 177.768 177.300 0.118 0.000 1.244 96 P CA -0.446 62.722 63.100 0.114 0.000 0.784 96 P CB 0.707 32.382 31.700 -0.042 0.000 0.913 97 I N 0.849 121.507 120.570 0.147 0.000 3.251 97 I HA 0.095 4.267 4.170 0.003 0.000 0.277 97 I C -0.398 175.844 176.117 0.209 0.000 1.268 97 I CA 1.136 62.525 61.300 0.148 0.000 1.449 97 I CB -0.071 38.013 38.000 0.138 0.000 1.083 97 I HN 0.180 nan 8.210 nan 0.000 0.464 98 Y N -0.074 120.260 120.300 0.056 0.000 2.958 98 Y HA 0.410 4.962 4.550 0.003 0.000 0.315 98 Y C -0.932 174.966 175.900 -0.002 0.000 1.541 98 Y CA -1.049 57.087 58.100 0.060 0.000 1.087 98 Y CB 0.723 39.252 38.460 0.114 0.000 1.593 98 Y HN -0.120 nan 8.280 nan 0.000 0.446 99 N N 0.535 119.465 118.700 0.383 0.000 2.482 99 N HA 0.664 5.405 4.740 0.003 0.000 0.279 99 N C -1.308 174.321 175.510 0.198 0.000 1.182 99 N CA -0.012 53.161 53.050 0.205 0.000 0.969 99 N CB 1.605 40.225 38.487 0.222 0.000 1.201 99 N HN 0.720 nan 8.380 nan 0.000 0.523 100 A N 1.600 124.435 122.820 0.026 0.000 2.366 100 A HA 0.401 4.723 4.320 0.003 0.000 0.272 100 A C 0.268 177.850 177.584 -0.003 0.000 1.135 100 A CA -0.382 51.632 52.037 -0.039 0.000 0.804 100 A CB -0.231 18.680 19.000 -0.148 0.000 1.064 100 A HN 0.653 nan 8.150 nan 0.000 0.499 101 I N 3.570 124.098 120.570 -0.070 0.000 2.416 101 I HA 0.137 4.309 4.170 0.003 0.000 0.288 101 I C 0.008 176.094 176.117 -0.052 0.000 1.051 101 I CA -0.221 60.998 61.300 -0.135 0.000 1.375 101 I CB 1.081 38.918 38.000 -0.271 0.000 1.407 101 I HN 0.373 nan 8.210 nan 0.000 0.516 102 V N 6.450 126.334 119.914 -0.050 0.000 2.953 102 V HA 0.058 4.180 4.120 0.003 0.000 0.304 102 V C 1.194 177.248 176.094 -0.066 0.000 1.073 102 V CA -0.560 61.727 62.300 -0.021 0.000 1.064 102 V CB 1.058 32.829 31.823 -0.088 0.000 1.047 102 V HN 0.925 nan 8.190 nan 0.000 0.478 103 W N 0.708 122.057 121.300 0.082 0.000 2.350 103 W HA -0.186 4.475 4.660 0.002 0.000 0.289 103 W C 1.408 177.930 176.519 0.004 0.000 1.215 103 W CA 1.259 58.684 57.345 0.133 0.000 1.236 103 W CB -0.875 28.766 29.460 0.302 0.000 1.130 103 W HN 0.671 nan 8.180 nan 0.000 0.541 104 Q N 0.955 120.385 119.800 -0.617 0.000 2.083 104 Q HA -0.080 4.262 4.340 0.003 0.000 0.198 104 Q C 1.561 177.287 176.000 -0.458 0.000 0.969 104 Q CA 1.100 56.480 55.803 -0.706 0.000 0.838 104 Q CB -0.486 27.757 28.738 -0.825 0.000 0.900 104 Q HN 0.174 nan 8.270 nan 0.000 0.436 105 C N 3.109 122.194 119.300 -0.357 0.000 2.271 105 C HA -0.060 4.401 4.460 0.003 0.000 0.397 105 C C 1.254 176.042 174.990 -0.337 0.000 1.533 105 C CA -0.289 58.540 59.018 -0.315 0.000 1.433 105 C CB -0.353 27.166 27.740 -0.369 0.000 2.511 105 C HN 0.327 nan 8.230 nan 0.000 0.610 106 R N 5.274 125.612 120.500 -0.270 0.000 2.346 106 R HA -0.010 4.332 4.340 0.003 0.000 0.225 106 R C 2.231 178.347 176.300 -0.308 0.000 0.987 106 R CA 0.137 56.102 56.100 -0.225 0.000 1.106 106 R CB -0.653 29.581 30.300 -0.109 0.000 1.090 106 R HN 0.870 nan 8.270 nan 0.000 0.502 107 R N 0.957 121.045 120.500 -0.686 0.000 2.080 107 R HA -0.100 4.242 4.340 0.003 0.000 0.236 107 R C 0.813 176.845 176.300 -0.446 0.000 1.137 107 R CA 2.061 57.639 56.100 -0.870 0.000 0.943 107 R CB -1.182 27.945 30.300 -1.956 0.000 0.846 107 R HN 0.062 nan 8.270 nan 0.000 0.431 108 T N -1.531 112.781 114.554 -0.402 0.000 3.667 108 T HA 0.435 4.787 4.350 0.003 0.000 0.240 108 T C 1.332 175.998 174.700 -0.057 0.000 0.919 108 T CA 0.252 62.279 62.100 -0.123 0.000 0.928 108 T CB 0.413 69.226 68.868 -0.092 0.000 1.151 108 T HN 0.396 nan 8.240 nan 0.000 0.644 109 A N 1.017 123.802 122.820 -0.058 0.000 1.970 109 A HA 0.050 4.372 4.320 0.003 0.000 0.216 109 A C 2.442 180.024 177.584 -0.003 0.000 1.170 109 A CA 0.517 52.527 52.037 -0.045 0.000 0.645 109 A CB -0.292 18.668 19.000 -0.067 0.000 0.816 109 A HN 0.541 nan 8.150 nan 0.000 0.447 110 E N 0.091 120.301 120.200 0.016 0.000 2.107 110 E HA -0.100 4.251 4.350 0.003 0.000 0.191 110 E C 1.902 178.342 176.600 -0.267 0.000 0.982 110 E CA 0.840 57.211 56.400 -0.048 0.000 0.809 110 E CB -0.197 29.501 29.700 -0.003 0.000 0.756 110 E HN 0.713 nan 8.360 nan 0.000 0.459 111 I N 0.543 121.002 120.570 -0.186 0.000 2.151 111 I HA -0.389 3.783 4.170 0.003 0.000 0.243 111 I C 2.663 178.721 176.117 -0.099 0.000 1.080 111 I CA 1.030 62.212 61.300 -0.198 0.000 1.339 111 I CB -0.635 37.363 38.000 -0.003 0.000 1.039 111 I HN 0.158 nan 8.210 nan 0.000 0.409 112 C N 0.539 119.829 119.300 -0.017 0.000 2.413 112 C HA -0.136 4.326 4.460 0.003 0.000 0.277 112 C C 2.735 177.762 174.990 0.061 0.000 1.265 112 C CA 0.671 59.715 59.018 0.045 0.000 1.752 112 C CB -1.059 26.716 27.740 0.058 0.000 1.998 112 C HN 0.487 nan 8.230 nan 0.000 0.489 113 E N -0.045 120.171 120.200 0.027 0.000 2.204 113 E HA -0.128 4.224 4.350 0.003 0.000 0.194 113 E C 1.690 178.408 176.600 0.197 0.000 0.989 113 E CA 1.118 57.580 56.400 0.103 0.000 0.824 113 E CB -0.402 29.364 29.700 0.109 0.000 0.756 113 E HN 0.782 nan 8.360 nan 0.000 0.477 114 H N 0.237 119.363 119.070 0.095 0.000 2.307 114 H HA 0.009 4.567 4.556 0.002 0.000 0.303 114 H C 2.420 177.784 175.328 0.061 0.000 1.073 114 H CA 0.758 56.849 56.048 0.073 0.000 1.338 114 H CB 0.062 29.860 29.762 0.061 0.000 1.389 114 H HN 0.027 nan 8.280 nan 0.000 0.503 115 L N 0.987 122.333 121.223 0.205 0.000 2.021 115 L HA -0.277 4.065 4.340 0.003 0.000 0.215 115 L C 2.360 179.296 176.870 0.110 0.000 1.074 115 L CA 1.550 56.466 54.840 0.127 0.000 0.760 115 L CB -0.446 41.673 42.059 0.100 0.000 0.889 115 L HN 0.281 nan 8.230 nan 0.000 0.433 116 K N -0.385 120.087 120.400 0.120 0.000 2.057 116 K HA -0.189 4.132 4.320 0.003 0.000 0.207 116 K C 2.289 178.951 176.600 0.103 0.000 1.049 116 K CA 1.107 57.459 56.287 0.109 0.000 0.931 116 K CB -0.223 32.349 32.500 0.120 0.000 0.714 116 K HN 0.220 nan 8.250 nan 0.000 0.440 117 R N 1.042 121.616 120.500 0.123 0.000 2.105 117 R HA -0.160 4.182 4.340 0.003 0.000 0.239 117 R C 1.346 177.684 176.300 0.063 0.000 1.135 117 R CA 1.773 57.934 56.100 0.101 0.000 0.967 117 R CB 0.009 30.384 30.300 0.126 0.000 0.861 117 R HN 0.193 nan 8.270 nan 0.000 0.442 118 D N -1.753 118.684 120.400 0.062 0.000 2.085 118 D HA -0.025 4.616 4.640 0.003 0.000 0.199 118 D C 1.238 177.555 176.300 0.028 0.000 0.981 118 D CA 1.869 55.888 54.000 0.032 0.000 0.834 118 D CB -0.012 40.801 40.800 0.022 0.000 0.992 118 D HN 0.492 nan 8.370 nan 0.000 0.457 119 G N -0.764 108.060 108.800 0.039 0.000 2.834 119 G HA2 -0.137 3.825 3.960 0.003 0.000 0.217 119 G HA3 -0.137 3.825 3.960 0.003 0.000 0.217 119 G C 0.849 175.780 174.900 0.052 0.000 0.974 119 G CA 0.085 45.210 45.100 0.041 0.000 0.826 119 G HN 0.249 nan 8.290 nan 0.000 0.584 120 L N 0.552 121.806 121.223 0.052 0.000 2.622 120 L HA 0.282 4.624 4.340 0.003 0.000 0.233 120 L C 2.753 179.692 176.870 0.115 0.000 1.156 120 L CA 1.220 56.106 54.840 0.076 0.000 0.866 120 L CB -1.026 41.052 42.059 0.033 0.000 0.980 120 L HN 0.375 nan 8.230 nan 0.000 0.448 121 E N 1.165 121.417 120.200 0.087 0.000 2.033 121 E HA -0.315 4.036 4.350 0.003 0.000 0.199 121 E C 1.835 178.477 176.600 0.070 0.000 1.011 121 E CA 2.082 58.525 56.400 0.073 0.000 0.815 121 E CB -0.659 29.079 29.700 0.063 0.000 0.755 121 E HN 0.508 nan 8.360 nan 0.000 0.451 122 D N -1.375 119.070 120.400 0.075 0.000 2.104 122 D HA -0.126 4.515 4.640 0.003 0.000 0.194 122 D C 1.908 178.254 176.300 0.076 0.000 0.994 122 D CA 1.692 55.728 54.000 0.061 0.000 0.830 122 D CB -0.363 40.471 40.800 0.057 0.000 0.959 122 D HN 0.552 nan 8.370 nan 0.000 0.452 123 Y N 1.853 122.145 120.300 -0.013 0.000 2.070 123 Y HA -0.196 4.356 4.550 0.002 0.000 0.279 123 Y C 2.416 178.301 175.900 -0.026 0.000 1.134 123 Y CA 1.466 59.553 58.100 -0.022 0.000 1.113 123 Y CB -0.557 37.891 38.460 -0.019 0.000 0.981 123 Y HN -0.082 nan 8.280 nan 0.000 0.487 124 I N 0.463 121.215 120.570 0.302 0.000 2.236 124 I HA -0.425 3.747 4.170 0.003 0.000 0.249 124 I C 2.807 178.915 176.117 -0.016 0.000 1.102 124 I CA 1.808 63.202 61.300 0.158 0.000 1.365 124 I CB -1.357 36.717 38.000 0.123 0.000 1.051 124 I HN 0.391 nan 8.210 nan 0.000 0.420 125 R N 0.941 121.427 120.500 -0.024 0.000 2.088 125 R HA -0.184 4.158 4.340 0.003 0.000 0.232 125 R C 2.285 178.538 176.300 -0.077 0.000 1.136 125 R CA 2.228 58.293 56.100 -0.059 0.000 0.926 125 R CB -1.774 28.502 30.300 -0.041 0.000 0.837 125 R HN 0.370 nan 8.270 nan 0.000 0.429 126 S N 0.689 116.327 115.700 -0.104 0.000 2.419 126 S HA -0.133 4.339 4.470 0.003 0.000 0.235 126 S C 1.448 175.975 174.600 -0.121 0.000 1.019 126 S CA 1.469 59.596 58.200 -0.122 0.000 0.982 126 S CB -0.209 62.869 63.200 -0.204 0.000 0.789 126 S HN 0.798 nan 8.310 nan 0.000 0.490 127 N N -0.350 118.213 118.700 -0.228 0.000 2.397 127 N HA 0.008 4.749 4.740 0.003 0.000 0.190 127 N C 1.498 177.014 175.510 0.010 0.000 1.099 127 N CA 1.093 54.035 53.050 -0.181 0.000 0.876 127 N CB 0.013 38.213 38.487 -0.479 0.000 1.143 127 N HN 0.481 nan 8.380 nan 0.000 0.468 128 T N -2.238 112.295 114.554 -0.035 0.000 3.031 128 T HA 0.263 4.614 4.350 0.003 0.000 0.254 128 T C 1.693 176.361 174.700 -0.054 0.000 1.060 128 T CA 1.002 63.093 62.100 -0.016 0.000 1.135 128 T CB 0.163 68.982 68.868 -0.082 0.000 0.896 128 T HN 0.270 nan 8.240 nan 0.000 0.472 129 G N 1.302 110.059 108.800 -0.073 0.000 2.205 129 G HA2 -0.217 3.745 3.960 0.003 0.000 0.261 129 G HA3 -0.217 3.745 3.960 0.003 0.000 0.261 129 G C 0.121 174.943 174.900 -0.129 0.000 0.980 129 G CA 0.397 45.447 45.100 -0.084 0.000 0.632 129 G HN 0.577 nan 8.290 nan 0.000 0.533 130 L N -0.692 120.397 121.223 -0.223 0.000 2.543 130 L HA 0.786 5.128 4.340 0.003 0.000 0.231 130 L C 0.679 177.386 176.870 -0.273 0.000 1.194 130 L CA -0.729 53.869 54.840 -0.404 0.000 0.823 130 L CB 1.207 42.767 42.059 -0.832 0.000 1.374 130 L HN 0.027 nan 8.230 nan 0.000 0.507 131 V N 0.509 120.267 119.914 -0.261 0.000 2.888 131 V HA 0.297 4.419 4.120 0.003 0.000 0.309 131 V C -0.094 176.019 176.094 0.031 0.000 1.114 131 V CA -0.707 61.492 62.300 -0.168 0.000 0.940 131 V CB 2.541 34.101 31.823 -0.439 0.000 1.021 131 V HN 0.399 nan 8.190 nan 0.000 0.426 132 I N 4.865 125.458 120.570 0.039 0.000 2.792 132 I HA 0.193 4.365 4.170 0.003 0.000 0.284 132 I C -0.155 176.068 176.117 0.176 0.000 1.166 132 I CA 1.113 62.486 61.300 0.122 0.000 1.375 132 I CB -0.523 37.534 38.000 0.095 0.000 1.421 132 I HN 0.599 nan 8.210 nan 0.000 0.544 133 D N 8.894 129.461 120.400 0.278 0.000 2.747 133 D HA 0.144 4.785 4.640 0.003 0.000 0.218 133 D C -2.429 173.993 176.300 0.203 0.000 1.230 133 D CA -1.103 53.044 54.000 0.245 0.000 0.774 133 D CB 2.704 43.700 40.800 0.327 0.000 1.667 133 D HN 0.007 nan 8.370 nan 0.000 0.499 134 P HA -0.153 nan 4.420 nan 0.000 0.224 134 P C 1.319 178.640 177.300 0.035 0.000 1.142 134 P CA 0.636 63.754 63.100 0.031 0.000 0.778 134 P CB -0.149 31.511 31.700 -0.067 0.000 0.764 135 Y N 0.694 120.882 120.300 -0.188 0.000 2.151 135 Y HA -0.155 4.396 4.550 0.002 0.000 0.284 135 Y C 0.748 176.416 175.900 -0.386 0.000 1.166 135 Y CA 0.470 58.367 58.100 -0.338 0.000 1.163 135 Y CB -1.135 37.027 38.460 -0.497 0.000 0.974 135 Y HN -0.195 nan 8.280 nan 0.000 0.511 136 F N -0.862 119.134 119.950 0.077 0.000 2.403 136 F HA 0.307 4.836 4.527 0.002 0.000 0.326 136 F C 1.843 177.669 175.800 0.044 0.000 1.081 136 F CA -0.203 57.767 58.000 -0.050 0.000 1.041 136 F CB 0.451 39.411 39.000 -0.067 0.000 1.234 136 F HN -0.338 nan 8.300 nan 0.000 0.503 137 S N 1.267 117.149 115.700 0.305 0.000 2.380 137 S HA -0.266 4.206 4.470 0.003 0.000 0.229 137 S C 2.289 177.016 174.600 0.211 0.000 1.050 137 S CA 1.633 60.001 58.200 0.279 0.000 1.100 137 S CB -1.220 62.221 63.200 0.400 0.000 0.984 137 S HN 1.013 nan 8.310 nan 0.000 0.434 138 G N 2.265 111.158 108.800 0.155 0.000 2.907 138 G HA2 -0.448 3.514 3.960 0.003 0.000 0.235 138 G HA3 -0.448 3.514 3.960 0.003 0.000 0.235 138 G C 1.636 176.582 174.900 0.076 0.000 1.198 138 G CA 3.187 48.331 45.100 0.073 0.000 0.766 138 G HN 0.703 nan 8.290 nan 0.000 0.763 139 T N -0.318 114.295 114.554 0.099 0.000 2.714 139 T HA -0.218 4.134 4.350 0.003 0.000 0.268 139 T C 2.106 176.863 174.700 0.095 0.000 1.036 139 T CA 2.159 64.314 62.100 0.093 0.000 1.148 139 T CB -0.444 68.474 68.868 0.083 0.000 0.856 139 T HN 0.579 nan 8.240 nan 0.000 0.462 140 K N 0.744 121.184 120.400 0.067 0.000 2.147 140 K HA 0.064 4.385 4.320 0.003 0.000 0.205 140 K C 2.394 179.059 176.600 0.110 0.000 1.049 140 K CA 1.019 57.320 56.287 0.024 0.000 0.936 140 K CB -0.507 31.973 32.500 -0.033 0.000 0.722 140 K HN 0.234 nan 8.250 nan 0.000 0.446 141 V N 2.339 122.336 119.914 0.137 0.000 2.237 141 V HA -0.299 3.823 4.120 0.003 0.000 0.245 141 V C 2.500 178.658 176.094 0.106 0.000 1.046 141 V CA 2.028 64.409 62.300 0.136 0.000 1.007 141 V CB -0.425 31.426 31.823 0.046 0.000 0.638 141 V HN 0.365 nan 8.190 nan 0.000 0.445 142 K N -1.067 119.382 120.400 0.082 0.000 2.074 142 K HA -0.303 4.018 4.320 0.003 0.000 0.209 142 K C 2.020 178.698 176.600 0.130 0.000 1.048 142 K CA 2.369 58.701 56.287 0.074 0.000 0.926 142 K CB -0.506 32.033 32.500 0.065 0.000 0.713 142 K HN 0.557 nan 8.250 nan 0.000 0.444 143 W N 1.388 122.684 121.300 -0.007 0.000 2.335 143 W HA -0.188 4.474 4.660 0.002 0.000 0.311 143 W C 1.598 178.142 176.519 0.042 0.000 1.213 143 W CA 1.869 59.226 57.345 0.019 0.000 1.274 143 W CB -0.109 29.269 29.460 -0.138 0.000 1.148 143 W HN 0.043 nan 8.180 nan 0.000 0.498 144 I N 0.208 120.963 120.570 0.309 0.000 2.142 144 I HA -0.375 3.796 4.170 0.003 0.000 0.240 144 I C 2.480 178.626 176.117 0.049 0.000 1.078 144 I CA 1.538 62.927 61.300 0.148 0.000 1.343 144 I CB -0.924 37.145 38.000 0.115 0.000 1.046 144 I HN 0.006 nan 8.210 nan 0.000 0.405 145 L N 0.263 121.512 121.223 0.044 0.000 2.079 145 L HA -0.274 4.067 4.340 0.003 0.000 0.210 145 L C 1.995 178.836 176.870 -0.048 0.000 1.081 145 L CA 1.318 56.160 54.840 0.002 0.000 0.752 145 L CB -0.700 41.354 42.059 -0.010 0.000 0.896 145 L HN 0.292 nan 8.230 nan 0.000 0.433 146 D N -1.168 119.184 120.400 -0.081 0.000 2.264 146 D HA -0.113 4.529 4.640 0.003 0.000 0.208 146 D C 0.705 176.782 176.300 -0.371 0.000 0.966 146 D CA 1.158 55.036 54.000 -0.203 0.000 0.864 146 D CB -0.044 40.619 40.800 -0.229 0.000 0.933 146 D HN 0.403 nan 8.370 nan 0.000 0.499 147 H N -1.312 117.541 119.070 -0.362 0.000 2.474 147 H HA 0.508 5.065 4.556 0.002 0.000 0.250 147 H C -0.937 174.322 175.328 -0.114 0.000 1.307 147 H CA -0.351 55.493 56.048 -0.340 0.000 1.058 147 H CB 0.489 29.853 29.762 -0.663 0.000 1.693 147 H HN -0.272 nan 8.280 nan 0.000 0.552 148 V N 0.179 120.094 119.914 0.001 0.000 2.823 148 V HA 0.251 4.372 4.120 0.003 0.000 0.296 148 V C 0.952 177.044 176.094 -0.003 0.000 1.250 148 V CA -0.184 62.138 62.300 0.038 0.000 0.939 148 V CB 1.354 33.224 31.823 0.079 0.000 1.062 148 V HN 0.633 nan 8.190 nan 0.000 0.433 149 E N 3.471 123.672 120.200 0.002 0.000 2.007 149 E HA -0.109 4.243 4.350 0.003 0.000 0.203 149 E C 1.420 178.013 176.600 -0.011 0.000 1.020 149 E CA 1.412 57.806 56.400 -0.011 0.000 0.845 149 E CB -0.697 29.001 29.700 -0.003 0.000 0.779 149 E HN 1.448 nan 8.360 nan 0.000 0.466 150 G N -0.435 108.366 108.800 0.001 0.000 2.639 150 G HA2 0.427 4.389 3.960 0.003 0.000 0.312 150 G HA3 0.427 4.389 3.960 0.003 0.000 0.312 150 G C 0.302 175.203 174.900 0.002 0.000 0.911 150 G CA 0.578 45.677 45.100 -0.001 0.000 1.410 150 G HN 0.319 nan 8.290 nan 0.000 0.469 151 S N 1.647 117.342 115.700 -0.009 0.000 3.889 151 S HA 0.171 4.643 4.470 0.003 0.000 0.185 151 S C 2.148 176.733 174.600 -0.025 0.000 0.937 151 S CA -0.292 57.902 58.200 -0.010 0.000 0.985 151 S CB 0.023 63.219 63.200 -0.006 0.000 1.299 151 S HN 0.491 nan 8.310 nan 0.000 0.673 152 R N 1.389 121.869 120.500 -0.032 0.000 2.113 152 R HA -0.144 4.198 4.340 0.003 0.000 0.231 152 R C 2.543 178.818 176.300 -0.041 0.000 1.129 152 R CA 2.426 58.501 56.100 -0.042 0.000 0.915 152 R CB -0.857 29.417 30.300 -0.043 0.000 0.837 152 R HN 0.529 nan 8.270 nan 0.000 0.430 153 E N 1.084 121.263 120.200 -0.035 0.000 2.021 153 E HA -0.282 4.069 4.350 0.003 0.000 0.200 153 E C 1.931 178.513 176.600 -0.031 0.000 1.015 153 E CA 1.860 58.241 56.400 -0.031 0.000 0.824 153 E CB -0.760 28.925 29.700 -0.025 0.000 0.762 153 E HN 0.453 nan 8.360 nan 0.000 0.454 154 R N -0.479 120.006 120.500 -0.025 0.000 2.204 154 R HA -0.119 4.223 4.340 0.003 0.000 0.253 154 R C 2.481 178.757 176.300 -0.039 0.000 1.172 154 R CA 1.342 57.427 56.100 -0.024 0.000 0.994 154 R CB -0.333 29.958 30.300 -0.016 0.000 0.874 154 R HN 0.498 nan 8.270 nan 0.000 0.462 155 A N 0.049 122.840 122.820 -0.049 0.000 2.095 155 A HA 0.025 4.346 4.320 0.003 0.000 0.212 155 A C 1.782 179.323 177.584 -0.071 0.000 1.162 155 A CA 0.145 52.139 52.037 -0.071 0.000 0.753 155 A CB 0.068 19.020 19.000 -0.081 0.000 0.840 155 A HN 0.148 nan 8.150 nan 0.000 0.468 156 R N -0.440 120.026 120.500 -0.057 0.000 2.073 156 R HA -0.089 4.253 4.340 0.003 0.000 0.229 156 R C 2.519 178.793 176.300 -0.043 0.000 1.120 156 R CA 1.363 57.432 56.100 -0.052 0.000 0.967 156 R CB -0.499 29.775 30.300 -0.043 0.000 0.862 156 R HN 0.481 nan 8.270 nan 0.000 0.436 157 R N 1.308 121.786 120.500 -0.037 0.000 2.193 157 R HA -0.018 4.323 4.340 0.003 0.000 0.229 157 R C 1.399 177.677 176.300 -0.036 0.000 1.110 157 R CA 1.193 57.276 56.100 -0.029 0.000 0.988 157 R CB -1.436 28.851 30.300 -0.022 0.000 0.871 157 R HN 0.531 nan 8.270 nan 0.000 0.458 158 G N 0.961 109.730 108.800 -0.052 0.000 2.385 158 G HA2 -0.235 3.726 3.960 0.003 0.000 0.294 158 G HA3 -0.235 3.726 3.960 0.003 0.000 0.294 158 G C 0.252 175.111 174.900 -0.069 0.000 1.070 158 G CA 0.369 45.426 45.100 -0.071 0.000 1.172 158 G HN 0.725 nan 8.290 nan 0.000 0.516 159 E N -0.787 119.373 120.200 -0.067 0.000 2.526 159 E HA 0.261 4.612 4.350 0.003 0.000 0.208 159 E C 0.816 177.360 176.600 -0.093 0.000 0.997 159 E CA -0.318 56.053 56.400 -0.050 0.000 0.961 159 E CB 0.854 30.545 29.700 -0.016 0.000 1.030 159 E HN 0.517 nan 8.360 nan 0.000 0.483 160 L N 2.492 123.626 121.223 -0.148 0.000 2.287 160 L HA 0.433 4.775 4.340 0.003 0.000 0.287 160 L C -0.440 176.197 176.870 -0.388 0.000 1.022 160 L CA -0.553 54.153 54.840 -0.222 0.000 0.814 160 L CB 1.393 43.375 42.059 -0.129 0.000 1.217 160 L HN 0.042 nan 8.230 nan 0.000 0.420 161 L N 3.615 124.396 121.223 -0.736 0.000 2.329 161 L HA 0.498 4.839 4.340 0.003 0.000 0.279 161 L C -0.586 175.592 176.870 -1.153 0.000 1.014 161 L CA -0.514 53.611 54.840 -1.192 0.000 0.814 161 L CB 2.203 42.947 42.059 -2.191 0.000 1.257 161 L HN 0.414 nan 8.230 nan 0.000 0.424 162 F N 1.641 121.176 119.950 -0.692 0.000 2.483 162 F HA 0.864 5.393 4.527 0.003 0.000 0.329 162 F C 0.168 176.048 175.800 0.134 0.000 1.064 162 F CA -0.192 57.664 58.000 -0.240 0.000 0.986 162 F CB 2.097 41.034 39.000 -0.106 0.000 1.218 162 F HN 0.433 nan 8.300 nan 0.000 0.484 163 G N 1.156 109.286 108.800 -1.115 0.000 2.338 163 G HA2 0.452 4.414 3.960 0.003 0.000 0.295 163 G HA3 0.452 4.414 3.960 0.003 0.000 0.295 163 G C -1.446 173.023 174.900 -0.719 0.000 1.461 163 G CA -0.316 44.443 45.100 -0.568 0.000 0.817 163 G HN 0.919 nan 8.290 nan 0.000 0.556 164 T N -2.429 111.938 114.554 -0.313 0.000 2.922 164 T HA 0.584 4.936 4.350 0.003 0.000 0.281 164 T C 1.522 176.163 174.700 -0.100 0.000 1.005 164 T CA 0.183 62.173 62.100 -0.184 0.000 0.982 164 T CB 1.245 70.076 68.868 -0.062 0.000 1.158 164 T HN 0.843 nan 8.240 nan 0.000 0.566 165 V N 2.054 121.924 119.914 -0.074 0.000 2.324 165 V HA -0.221 3.901 4.120 0.003 0.000 0.250 165 V C 2.771 178.861 176.094 -0.006 0.000 1.060 165 V CA 2.456 64.741 62.300 -0.025 0.000 1.042 165 V CB -1.118 30.685 31.823 -0.033 0.000 0.650 165 V HN 1.041 nan 8.190 nan 0.000 0.450 166 D N -0.417 119.955 120.400 -0.047 0.000 2.084 166 D HA -0.205 4.436 4.640 0.003 0.000 0.194 166 D C 1.990 178.242 176.300 -0.081 0.000 0.990 166 D CA 2.110 56.062 54.000 -0.080 0.000 0.826 166 D CB -0.866 39.863 40.800 -0.118 0.000 0.971 166 D HN 0.395 nan 8.370 nan 0.000 0.453 167 T N 0.210 114.732 114.554 -0.054 0.000 2.652 167 T HA -0.177 4.174 4.350 0.003 0.000 0.267 167 T C 1.449 176.169 174.700 0.034 0.000 1.039 167 T CA 1.520 63.619 62.100 -0.001 0.000 1.153 167 T CB -0.661 68.219 68.868 0.020 0.000 0.863 167 T HN 0.397 nan 8.240 nan 0.000 0.428 168 W N 1.580 122.717 121.300 -0.272 0.000 2.335 168 W HA -0.101 4.561 4.660 0.003 0.000 0.311 168 W C 1.846 178.123 176.519 -0.405 0.000 1.213 168 W CA 0.885 57.893 57.345 -0.561 0.000 1.274 168 W CB -0.699 28.324 29.460 -0.729 0.000 1.148 168 W HN 0.228 nan 8.180 nan 0.000 0.498 169 L N 0.423 121.502 121.223 -0.240 0.000 2.042 169 L HA -0.317 4.025 4.340 0.003 0.000 0.210 169 L C 2.620 179.305 176.870 -0.309 0.000 1.076 169 L CA 1.353 56.002 54.840 -0.318 0.000 0.749 169 L CB -0.909 41.094 42.059 -0.093 0.000 0.893 169 L HN -0.049 nan 8.230 nan 0.000 0.432 170 I N -0.891 119.579 120.570 -0.166 0.000 2.045 170 I HA -0.386 3.786 4.170 0.003 0.000 0.233 170 I C 2.337 178.418 176.117 -0.060 0.000 1.048 170 I CA 1.950 63.197 61.300 -0.088 0.000 1.313 170 I CB -1.144 36.832 38.000 -0.041 0.000 1.043 170 I HN 0.514 nan 8.210 nan 0.000 0.393 171 W N 2.249 123.430 121.300 -0.197 0.000 2.274 171 W HA -0.324 4.338 4.660 0.003 0.000 0.314 171 W C 2.465 178.751 176.519 -0.388 0.000 1.254 171 W CA 1.689 58.930 57.345 -0.173 0.000 1.265 171 W CB -0.013 29.461 29.460 0.023 0.000 1.141 171 W HN 0.019 nan 8.180 nan 0.000 0.505 172 K N -0.132 120.100 120.400 -0.280 0.000 2.362 172 K HA -0.120 4.202 4.320 0.003 0.000 0.200 172 K C 1.632 177.941 176.600 -0.486 0.000 1.046 172 K CA 1.808 57.703 56.287 -0.654 0.000 0.952 172 K CB -0.520 30.946 32.500 -1.724 0.000 0.753 172 K HN 0.505 nan 8.250 nan 0.000 0.466 173 M N -0.696 118.719 119.600 -0.308 0.000 2.556 173 M HA 0.011 4.492 4.480 0.003 0.000 0.264 173 M C 1.467 177.704 176.300 -0.104 0.000 1.163 173 M CA 1.031 56.248 55.300 -0.138 0.000 1.186 173 M CB -0.639 31.926 32.600 -0.058 0.000 1.321 173 M HN -0.136 nan 8.290 nan 0.000 0.485 174 T N -0.901 113.585 114.554 -0.114 0.000 3.624 174 T HA 0.343 4.695 4.350 0.003 0.000 0.231 174 T C 1.100 175.672 174.700 -0.214 0.000 0.865 174 T CA 0.444 62.478 62.100 -0.110 0.000 0.926 174 T CB -0.580 68.252 68.868 -0.060 0.000 1.189 174 T HN 0.543 nan 8.240 nan 0.000 0.640 175 Q N -0.055 119.606 119.800 -0.232 0.000 2.245 175 Q HA -0.174 4.167 4.340 0.003 0.000 0.279 175 Q C 1.823 177.477 176.000 -0.576 0.000 1.072 175 Q CA 2.085 57.698 55.803 -0.316 0.000 0.958 175 Q CB -2.560 26.067 28.738 -0.185 0.000 1.368 175 Q HN 2.339 nan 8.270 nan 0.000 0.558 176 G N -4.544 103.722 108.800 -0.891 0.000 2.218 176 G HA2 0.100 4.062 3.960 0.003 0.000 0.216 176 G HA3 0.100 4.062 3.960 0.003 0.000 0.216 176 G C 1.035 175.459 174.900 -0.795 0.000 0.994 176 G CA 1.417 45.609 45.100 -1.513 0.000 0.637 176 G HN 1.888 nan 8.290 nan 0.000 0.505 177 R N 0.351 120.597 120.500 -0.423 0.000 2.096 177 R HA 0.499 4.841 4.340 0.003 0.000 0.229 177 R C 1.736 177.991 176.300 -0.075 0.000 1.134 177 R CA 2.059 58.045 56.100 -0.189 0.000 0.917 177 R CB -1.144 29.083 30.300 -0.121 0.000 0.832 177 R HN 1.131 nan 8.270 nan 0.000 0.430 178 V N 1.119 121.023 119.914 -0.017 0.000 2.530 178 V HA 0.352 4.474 4.120 0.003 0.000 0.282 178 V C -0.421 175.856 176.094 0.306 0.000 1.048 178 V CA -0.110 62.262 62.300 0.120 0.000 0.997 178 V CB 0.974 32.859 31.823 0.103 0.000 0.987 178 V HN 0.729 nan 8.190 nan 0.000 0.477 179 H N 3.464 122.669 119.070 0.225 0.000 2.716 179 H HA 0.681 5.238 4.556 0.003 0.000 0.260 179 H C -1.155 174.301 175.328 0.213 0.000 1.280 179 H CA -0.196 56.036 56.048 0.308 0.000 1.506 179 H CB 1.223 31.206 29.762 0.368 0.000 1.514 179 H HN 0.490 nan 8.280 nan 0.000 0.502 180 V N 3.806 123.750 119.914 0.049 0.000 2.971 180 V HA 0.611 4.733 4.120 0.003 0.000 0.309 180 V C -0.716 175.309 176.094 -0.115 0.000 1.130 180 V CA -0.315 61.968 62.300 -0.029 0.000 0.964 180 V CB 2.457 34.303 31.823 0.039 0.000 1.029 180 V HN 0.737 nan 8.190 nan 0.000 0.427 181 T N 3.184 117.665 114.554 -0.122 0.000 2.940 181 T HA 0.493 4.845 4.350 0.003 0.000 0.288 181 T C -0.971 173.586 174.700 -0.238 0.000 1.045 181 T CA -0.343 61.669 62.100 -0.147 0.000 1.018 181 T CB 1.504 70.348 68.868 -0.040 0.000 1.151 181 T HN 1.004 nan 8.240 nan 0.000 0.529 182 D N 0.240 120.490 120.400 -0.250 0.000 2.539 182 D HA 0.167 4.808 4.640 0.003 0.000 0.276 182 D C 0.610 176.737 176.300 -0.289 0.000 1.206 182 D CA -0.367 53.484 54.000 -0.249 0.000 1.081 182 D CB 0.435 41.137 40.800 -0.164 0.000 1.142 182 D HN 0.534 nan 8.370 nan 0.000 0.595 183 Y N -0.312 119.867 120.300 -0.202 0.000 2.184 183 Y HA -0.162 4.389 4.550 0.002 0.000 0.290 183 Y C 2.907 178.604 175.900 -0.339 0.000 1.129 183 Y CA 2.174 60.093 58.100 -0.301 0.000 1.144 183 Y CB -0.815 37.525 38.460 -0.200 0.000 0.995 183 Y HN 0.562 nan 8.280 nan 0.000 0.513 184 T N -1.677 112.821 114.554 -0.093 0.000 2.607 184 T HA -0.282 4.070 4.350 0.003 0.000 0.267 184 T C 1.681 176.288 174.700 -0.155 0.000 1.049 184 T CA 1.936 63.963 62.100 -0.122 0.000 1.162 184 T CB -1.056 67.754 68.868 -0.097 0.000 0.863 184 T HN 0.350 nan 8.240 nan 0.000 0.424 185 N N 2.111 120.719 118.700 -0.153 0.000 2.021 185 N HA -0.093 4.648 4.740 0.003 0.000 0.198 185 N C 2.321 177.747 175.510 -0.140 0.000 1.041 185 N CA 1.658 54.633 53.050 -0.126 0.000 0.862 185 N CB -0.586 37.835 38.487 -0.110 0.000 1.048 185 N HN 0.583 nan 8.380 nan 0.000 0.427 186 A N 0.521 123.180 122.820 -0.268 0.000 1.940 186 A HA -0.205 4.117 4.320 0.003 0.000 0.219 186 A C 2.188 179.534 177.584 -0.397 0.000 1.176 186 A CA 2.079 53.886 52.037 -0.383 0.000 0.631 186 A CB -0.940 17.549 19.000 -0.852 0.000 0.814 186 A HN 0.455 nan 8.150 nan 0.000 0.446 187 S N -0.051 115.381 115.700 -0.446 0.000 2.419 187 S HA -0.193 4.279 4.470 0.003 0.000 0.235 187 S C 1.756 176.282 174.600 -0.122 0.000 1.019 187 S CA 1.180 59.234 58.200 -0.242 0.000 0.982 187 S CB -0.392 62.716 63.200 -0.154 0.000 0.789 187 S HN 0.568 nan 8.310 nan 0.000 0.490 188 R N 0.934 121.381 120.500 -0.088 0.000 2.189 188 R HA 0.129 4.470 4.340 0.003 0.000 0.218 188 R C 2.165 178.499 176.300 0.058 0.000 1.074 188 R CA 1.005 57.094 56.100 -0.019 0.000 0.991 188 R CB -1.770 28.536 30.300 0.010 0.000 0.883 188 R HN 0.443 nan 8.270 nan 0.000 0.457 189 T N 0.275 114.882 114.554 0.089 0.000 2.951 189 T HA 0.027 4.379 4.350 0.003 0.000 0.268 189 T C 1.238 176.010 174.700 0.120 0.000 1.073 189 T CA 1.072 63.284 62.100 0.187 0.000 1.134 189 T CB -0.056 68.984 68.868 0.286 0.000 0.884 189 T HN 0.299 nan 8.240 nan 0.000 0.479 190 M N -1.158 118.445 119.600 0.006 0.000 2.970 190 M HA -0.197 4.284 4.480 0.003 0.000 0.202 190 M C 0.156 176.511 176.300 0.092 0.000 0.601 190 M CA 0.638 55.921 55.300 -0.028 0.000 0.767 190 M CB -1.345 31.230 32.600 -0.043 0.000 2.747 190 M HN 0.271 nan 8.290 nan 0.000 0.312 191 L N -1.448 119.891 121.223 0.193 0.000 2.642 191 L HA 0.302 4.643 4.340 0.003 0.000 0.233 191 L C 0.610 177.738 176.870 0.431 0.000 1.077 191 L CA -0.100 54.894 54.840 0.257 0.000 0.879 191 L CB 0.257 42.449 42.059 0.221 0.000 1.151 191 L HN 0.309 nan 8.230 nan 0.000 0.495 192 F N 1.181 121.272 119.950 0.236 0.000 2.397 192 F HA 0.350 4.878 4.527 0.002 0.000 0.331 192 F C 0.370 176.197 175.800 0.046 0.000 1.090 192 F CA -0.749 57.311 58.000 0.100 0.000 1.065 192 F CB 0.858 39.801 39.000 -0.096 0.000 1.184 192 F HN -0.180 nan 8.300 nan 0.000 0.499 193 N N 6.089 124.526 118.700 -0.438 0.000 2.457 193 N HA 0.127 4.869 4.740 0.003 0.000 0.250 193 N C 0.892 176.408 175.510 0.010 0.000 0.982 193 N CA -0.277 52.681 53.050 -0.154 0.000 0.941 193 N CB 0.808 39.158 38.487 -0.228 0.000 1.120 193 N HN 0.843 nan 8.380 nan 0.000 0.505 194 I N 1.050 121.807 120.570 0.311 0.000 3.083 194 I HA -0.095 4.076 4.170 0.003 0.000 0.273 194 I C 0.858 177.122 176.117 0.246 0.000 1.297 194 I CA 0.945 62.458 61.300 0.356 0.000 1.452 194 I CB -0.187 37.972 38.000 0.266 0.000 1.078 194 I HN 0.474 nan 8.210 nan 0.000 0.484 195 H N -0.100 119.000 119.070 0.051 0.000 2.422 195 H HA 0.103 4.660 4.556 0.002 0.000 0.303 195 H C 1.731 177.074 175.328 0.026 0.000 1.033 195 H CA 1.008 57.087 56.048 0.052 0.000 1.335 195 H CB 0.110 29.851 29.762 -0.035 0.000 1.458 195 H HN 0.245 nan 8.280 nan 0.000 0.556 196 T N 1.388 116.025 114.554 0.138 0.000 3.113 196 T HA -0.008 4.343 4.350 0.003 0.000 0.263 196 T C 0.826 175.495 174.700 -0.052 0.000 1.143 196 T CA 0.108 62.209 62.100 0.001 0.000 1.090 196 T CB -0.289 68.532 68.868 -0.079 0.000 0.922 196 T HN 0.124 nan 8.240 nan 0.000 0.521 197 L N 1.576 122.783 121.223 -0.026 0.000 3.781 197 L HA -0.198 4.143 4.340 0.003 0.000 0.426 197 L C -0.179 176.502 176.870 -0.315 0.000 1.197 197 L CA 0.794 55.645 54.840 0.017 0.000 0.907 197 L CB -1.449 40.714 42.059 0.173 0.000 1.812 197 L HN 0.313 nan 8.230 nan 0.000 0.956 198 D N -2.557 117.326 120.400 -0.862 0.000 2.654 198 D HA 0.379 5.020 4.640 0.003 0.000 0.231 198 D C -0.698 175.112 176.300 -0.818 0.000 1.239 198 D CA -0.522 52.971 54.000 -0.846 0.000 0.790 198 D CB 0.734 41.366 40.800 -0.280 0.000 1.480 198 D HN 0.072 nan 8.370 nan 0.000 0.442 199 W N 1.749 122.811 121.300 -0.397 0.000 2.651 199 W HA -0.031 4.630 4.660 0.002 0.000 0.329 199 W C 0.836 177.268 176.519 -0.146 0.000 1.077 199 W CA 0.148 57.391 57.345 -0.170 0.000 1.270 199 W CB 0.229 29.669 29.460 -0.032 0.000 1.138 199 W HN 0.175 nan 8.180 nan 0.000 0.558 200 D N 2.744 123.254 120.400 0.183 0.000 2.277 200 D HA 0.010 4.652 4.640 0.003 0.000 0.249 200 D C 0.404 176.764 176.300 0.100 0.000 1.134 200 D CA -0.087 53.985 54.000 0.119 0.000 0.863 200 D CB 1.024 41.924 40.800 0.166 0.000 1.143 200 D HN 0.407 nan 8.370 nan 0.000 0.458 201 D N 2.852 123.293 120.400 0.069 0.000 2.144 201 D HA -0.138 4.503 4.640 0.003 0.000 0.200 201 D C 1.726 178.025 176.300 -0.003 0.000 0.978 201 D CA 0.986 55.003 54.000 0.029 0.000 0.833 201 D CB 0.291 41.102 40.800 0.019 0.000 0.961 201 D HN 0.353 nan 8.370 nan 0.000 0.470 202 K N -0.167 120.229 120.400 -0.006 0.000 1.991 202 K HA -0.166 4.156 4.320 0.003 0.000 0.212 202 K C 1.860 178.404 176.600 -0.094 0.000 1.049 202 K CA 1.103 57.328 56.287 -0.104 0.000 0.932 202 K CB -0.012 32.313 32.500 -0.292 0.000 0.717 202 K HN -0.107 nan 8.250 nan 0.000 0.441 203 M N 0.603 120.186 119.600 -0.029 0.000 2.110 203 M HA -0.203 4.279 4.480 0.003 0.000 0.257 203 M C 2.038 178.322 176.300 -0.027 0.000 1.071 203 M CA 1.475 56.775 55.300 -0.001 0.000 1.096 203 M CB -1.098 31.549 32.600 0.079 0.000 1.300 203 M HN 0.168 nan 8.290 nan 0.000 0.411 204 L N 0.206 121.414 121.223 -0.026 0.000 2.051 204 L HA -0.244 4.097 4.340 0.003 0.000 0.214 204 L C 2.456 179.286 176.870 -0.068 0.000 1.076 204 L CA 2.116 56.915 54.840 -0.069 0.000 0.758 204 L CB -1.242 40.774 42.059 -0.072 0.000 0.890 204 L HN 0.546 nan 8.230 nan 0.000 0.433 205 E N -0.660 119.506 120.200 -0.058 0.000 1.999 205 E HA -0.172 4.180 4.350 0.003 0.000 0.194 205 E C 2.205 178.772 176.600 -0.054 0.000 0.995 205 E CA 1.634 57.999 56.400 -0.058 0.000 0.825 205 E CB -0.276 29.390 29.700 -0.058 0.000 0.777 205 E HN 0.136 nan 8.360 nan 0.000 0.459 206 V N 1.628 121.506 119.914 -0.061 0.000 2.311 206 V HA -0.304 3.818 4.120 0.003 0.000 0.259 206 V C 2.447 178.526 176.094 -0.025 0.000 1.086 206 V CA 1.867 64.137 62.300 -0.051 0.000 1.078 206 V CB -0.391 31.390 31.823 -0.070 0.000 0.668 206 V HN 0.435 nan 8.190 nan 0.000 0.452 207 L N -1.150 120.056 121.223 -0.027 0.000 2.558 207 L HA 0.114 4.455 4.340 0.003 0.000 0.225 207 L C 1.021 177.873 176.870 -0.030 0.000 1.128 207 L CA 0.684 55.514 54.840 -0.016 0.000 0.868 207 L CB -0.363 41.682 42.059 -0.023 0.000 1.006 207 L HN 0.456 nan 8.230 nan 0.000 0.454 208 D N 1.442 121.816 120.400 -0.043 0.000 2.746 208 D HA -0.173 4.469 4.640 0.003 0.000 0.236 208 D C -0.130 176.128 176.300 -0.071 0.000 1.129 208 D CA 0.580 54.550 54.000 -0.051 0.000 0.691 208 D CB -0.735 40.042 40.800 -0.038 0.000 1.077 208 D HN 0.251 nan 8.370 nan 0.000 0.432 209 I N -0.051 120.461 120.570 -0.096 0.000 2.525 209 I HA 0.415 4.587 4.170 0.003 0.000 0.301 209 I C -2.304 173.722 176.117 -0.152 0.000 0.992 209 I CA -1.904 59.311 61.300 -0.141 0.000 1.162 209 I CB 1.945 39.825 38.000 -0.200 0.000 1.332 209 I HN -0.242 nan 8.210 nan 0.000 0.458 210 P HA 0.422 nan 4.420 nan 0.000 0.295 210 P C 0.189 177.372 177.300 -0.194 0.000 1.404 210 P CA -0.672 62.338 63.100 -0.149 0.000 0.939 210 P CB 1.381 33.012 31.700 -0.115 0.000 1.033 211 R N 1.812 122.196 120.500 -0.195 0.000 2.295 211 R HA -0.265 4.076 4.340 0.003 0.000 0.265 211 R C 1.281 177.476 176.300 -0.176 0.000 1.203 211 R CA 1.865 57.829 56.100 -0.226 0.000 1.023 211 R CB -0.119 30.105 30.300 -0.126 0.000 0.880 211 R HN 0.454 nan 8.270 nan 0.000 0.481 212 E N -0.368 119.757 120.200 -0.125 0.000 2.058 212 E HA -0.236 4.115 4.350 0.003 0.000 0.194 212 E C 1.901 178.444 176.600 -0.095 0.000 0.997 212 E CA 2.123 58.471 56.400 -0.088 0.000 0.801 212 E CB -0.099 29.554 29.700 -0.079 0.000 0.746 212 E HN 0.505 nan 8.360 nan 0.000 0.450 213 M N 0.230 119.749 119.600 -0.135 0.000 2.288 213 M HA 0.064 4.545 4.480 0.003 0.000 0.266 213 M C 0.519 176.857 176.300 0.063 0.000 1.072 213 M CA 0.581 55.821 55.300 -0.101 0.000 1.132 213 M CB -0.526 32.006 32.600 -0.113 0.000 1.386 213 M HN -0.109 nan 8.290 nan 0.000 0.432 214 L N 3.257 124.385 121.223 -0.160 0.000 2.559 214 L HA 0.079 4.421 4.340 0.003 0.000 0.282 214 L C -2.080 174.909 176.870 0.198 0.000 1.232 214 L CA -1.284 53.403 54.840 -0.255 0.000 0.885 214 L CB -0.729 40.652 42.059 -1.131 0.000 1.131 214 L HN -0.002 nan 8.230 nan 0.000 0.498 215 P HA 0.193 nan 4.420 nan 0.000 0.306 215 P C -0.921 176.567 177.300 0.314 0.000 1.309 215 P CA -0.724 62.403 63.100 0.045 0.000 0.759 215 P CB 0.596 31.926 31.700 -0.617 0.000 1.314 216 E N -0.616 119.690 120.200 0.177 0.000 2.289 216 E HA 0.308 4.659 4.350 0.003 0.000 0.278 216 E C -0.874 175.762 176.600 0.059 0.000 1.032 216 E CA -0.766 55.735 56.400 0.168 0.000 0.854 216 E CB 0.672 30.461 29.700 0.148 0.000 1.046 216 E HN 0.105 nan 8.360 nan 0.000 0.409 217 V N 6.001 125.906 119.914 -0.015 0.000 2.350 217 V HA 0.525 4.647 4.120 0.003 0.000 0.276 217 V C -0.780 175.064 176.094 -0.417 0.000 1.028 217 V CA -0.240 61.903 62.300 -0.263 0.000 0.860 217 V CB 0.801 32.404 31.823 -0.366 0.000 0.990 217 V HN 0.727 nan 8.190 nan 0.000 0.453 218 R N 4.465 124.693 120.500 -0.453 0.000 2.808 218 R HA 0.557 4.898 4.340 0.003 0.000 0.272 218 R C -0.237 175.974 176.300 -0.148 0.000 0.995 218 R CA -0.998 54.931 56.100 -0.284 0.000 0.917 218 R CB 1.824 32.181 30.300 0.095 0.000 1.217 218 R HN 0.772 nan 8.270 nan 0.000 0.471 219 R N 0.074 120.770 120.500 0.327 0.000 2.655 219 R HA -0.093 4.248 4.340 0.003 0.000 0.266 219 R C 0.147 176.668 176.300 0.368 0.000 0.981 219 R CA 0.738 57.143 56.100 0.508 0.000 1.098 219 R CB 0.314 30.767 30.300 0.255 0.000 0.928 219 R HN 0.681 nan 8.270 nan 0.000 0.425 220 S N 0.083 115.934 115.700 0.251 0.000 2.607 220 S HA -0.039 4.432 4.470 0.003 0.000 0.224 220 S C 0.500 175.197 174.600 0.160 0.000 0.969 220 S CA 0.445 58.734 58.200 0.148 0.000 0.927 220 S CB 0.117 63.310 63.200 -0.012 0.000 0.772 220 S HN 0.605 nan 8.310 nan 0.000 0.533 221 S N 0.818 116.609 115.700 0.152 0.000 2.680 221 S HA 0.605 5.076 4.470 0.003 0.000 0.262 221 S C -1.201 173.370 174.600 -0.047 0.000 1.138 221 S CA -0.546 57.696 58.200 0.070 0.000 1.072 221 S CB 1.232 64.462 63.200 0.050 0.000 1.097 221 S HN 0.264 nan 8.310 nan 0.000 0.468 222 E N 2.052 122.089 120.200 -0.272 0.000 2.389 222 E HA 0.261 4.612 4.350 0.003 0.000 0.281 222 E C -1.626 174.524 176.600 -0.750 0.000 1.111 222 E CA -0.783 55.334 56.400 -0.470 0.000 0.869 222 E CB 1.790 31.163 29.700 -0.546 0.000 1.259 222 E HN 0.529 nan 8.360 nan 0.000 0.434 223 V N 4.092 123.735 119.914 -0.452 0.000 2.389 223 V HA 0.083 4.205 4.120 0.003 0.000 0.264 223 V C 0.317 176.184 176.094 -0.378 0.000 1.049 223 V CA 0.152 62.249 62.300 -0.338 0.000 0.932 223 V CB -0.288 31.457 31.823 -0.130 0.000 1.011 223 V HN 0.674 nan 8.190 nan 0.000 0.475 224 Y N 3.758 124.067 120.300 0.014 0.000 2.263 224 Y HA 0.351 4.903 4.550 0.003 0.000 0.292 224 Y C 1.618 177.525 175.900 0.012 0.000 1.130 224 Y CA 1.092 59.199 58.100 0.012 0.000 1.179 224 Y CB -0.052 38.413 38.460 0.009 0.000 0.998 224 Y HN 0.757 nan 8.280 nan 0.000 0.532 225 G N -1.649 107.220 108.800 0.115 0.000 2.335 225 G HA2 0.396 4.358 3.960 0.003 0.000 0.291 225 G HA3 0.396 4.358 3.960 0.003 0.000 0.291 225 G C -1.887 173.040 174.900 0.045 0.000 1.261 225 G CA -0.837 44.300 45.100 0.062 0.000 0.871 225 G HN -0.209 nan 8.290 nan 0.000 0.491 226 Q N -1.183 118.632 119.800 0.025 0.000 2.387 226 Q HA 0.878 5.220 4.340 0.003 0.000 0.273 226 Q C -0.652 175.353 176.000 0.008 0.000 1.089 226 Q CA -0.522 55.291 55.803 0.017 0.000 0.824 226 Q CB 2.081 30.824 28.738 0.009 0.000 1.367 226 Q HN 0.932 nan 8.270 nan 0.000 0.443 227 T N 1.215 115.775 114.554 0.010 0.000 2.900 227 T HA 0.443 4.795 4.350 0.003 0.000 0.303 227 T C -1.422 173.284 174.700 0.011 0.000 1.142 227 T CA -0.801 61.303 62.100 0.006 0.000 1.007 227 T CB 0.908 69.782 68.868 0.011 0.000 1.156 227 T HN 0.703 nan 8.240 nan 0.000 0.490 228 N N 2.537 121.243 118.700 0.010 0.000 2.609 228 N HA 0.486 5.228 4.740 0.003 0.000 0.234 228 N C 0.337 175.857 175.510 0.018 0.000 1.001 228 N CA -0.275 52.782 53.050 0.011 0.000 0.926 228 N CB 1.184 39.674 38.487 0.005 0.000 1.130 228 N HN 0.582 nan 8.380 nan 0.000 0.510 238 P HA 0.712 nan 4.420 nan 0.000 0.283 238 P C -0.971 176.360 177.300 0.051 0.000 1.271 238 P CA -0.349 62.768 63.100 0.029 0.000 0.841 238 P CB 1.823 33.533 31.700 0.017 0.000 1.122 239 I N 0.935 121.557 120.570 0.087 0.000 2.405 239 I HA 0.181 4.353 4.170 0.003 0.000 0.280 239 I C 1.179 177.441 176.117 0.241 0.000 1.027 239 I CA -0.176 61.214 61.300 0.149 0.000 1.161 239 I CB 1.113 39.206 38.000 0.155 0.000 1.300 239 I HN 0.265 nan 8.210 nan 0.000 0.463 240 S N 2.647 118.448 115.700 0.168 0.000 2.517 240 S HA 0.292 4.764 4.470 0.003 0.000 0.214 240 S C 0.781 175.543 174.600 0.270 0.000 0.991 240 S CA -0.093 58.167 58.200 0.100 0.000 0.906 240 S CB 0.416 63.648 63.200 0.055 0.000 0.789 240 S HN 0.638 nan 8.310 nan 0.000 0.513 241 G N 0.599 109.615 108.800 0.359 0.000 2.524 241 G HA2 0.750 4.711 3.960 0.003 0.000 0.310 241 G HA3 0.750 4.711 3.960 0.003 0.000 0.310 241 G C -1.380 173.613 174.900 0.154 0.000 1.279 241 G CA -0.811 44.469 45.100 0.300 0.000 0.974 241 G HN 0.331 nan 8.290 nan 0.000 0.484 242 I N 0.540 121.140 120.570 0.051 0.000 2.715 242 I HA 0.555 4.727 4.170 0.003 0.000 0.288 242 I C -0.619 175.442 176.117 -0.093 0.000 1.371 242 I CA -0.651 60.577 61.300 -0.120 0.000 1.056 242 I CB 2.134 39.907 38.000 -0.378 0.000 1.339 242 I HN 0.819 nan 8.210 nan 0.000 0.425 243 A N 4.104 126.867 122.820 -0.094 0.000 2.577 243 A HA 0.739 5.060 4.320 0.003 0.000 0.297 243 A C -0.306 177.223 177.584 -0.092 0.000 1.060 243 A CA -0.329 51.649 52.037 -0.097 0.000 0.697 243 A CB 1.427 20.362 19.000 -0.108 0.000 1.281 243 A HN 0.850 nan 8.150 nan 0.000 0.402 244 G N 1.404 110.143 108.800 -0.101 0.000 2.321 244 G HA2 0.305 4.267 3.960 0.003 0.000 0.237 244 G HA3 0.305 4.267 3.960 0.003 0.000 0.237 244 G C 0.661 175.496 174.900 -0.108 0.000 1.282 244 G CA 0.716 45.750 45.100 -0.110 0.000 0.886 244 G HN 1.074 nan 8.290 nan 0.000 0.528 245 D N 1.827 122.153 120.400 -0.122 0.000 2.177 245 D HA -0.287 4.355 4.640 0.003 0.000 0.189 245 D C 1.884 178.119 176.300 -0.109 0.000 1.002 245 D CA 1.796 55.730 54.000 -0.109 0.000 0.845 245 D CB -0.350 40.393 40.800 -0.095 0.000 0.960 245 D HN 0.364 nan 8.370 nan 0.000 0.447 246 Q N 0.127 119.815 119.800 -0.187 0.000 2.118 246 Q HA -0.236 4.106 4.340 0.003 0.000 0.211 246 Q C 2.417 178.393 176.000 -0.040 0.000 0.998 246 Q CA 1.987 57.710 55.803 -0.134 0.000 0.872 246 Q CB -0.681 27.921 28.738 -0.227 0.000 0.925 246 Q HN 0.589 nan 8.270 nan 0.000 0.414 247 Q N -0.247 119.525 119.800 -0.047 0.000 2.124 247 Q HA -0.031 4.311 4.340 0.003 0.000 0.202 247 Q C 1.840 177.856 176.000 0.027 0.000 0.977 247 Q CA 1.582 57.379 55.803 -0.010 0.000 0.850 247 Q CB -0.252 28.459 28.738 -0.045 0.000 0.901 247 Q HN 0.453 nan 8.270 nan 0.000 0.429 248 A N -0.248 122.572 122.820 0.001 0.000 2.168 248 A HA 0.122 4.444 4.320 0.003 0.000 0.215 248 A C 1.926 179.550 177.584 0.067 0.000 1.152 248 A CA 1.216 53.275 52.037 0.038 0.000 0.716 248 A CB -0.308 18.689 19.000 -0.006 0.000 0.794 248 A HN 0.354 nan 8.150 nan 0.000 0.465 249 A N -1.010 121.835 122.820 0.042 0.000 2.063 249 A HA 0.294 4.616 4.320 0.003 0.000 0.211 249 A C 1.831 179.449 177.584 0.057 0.000 1.177 249 A CA 0.800 52.859 52.037 0.035 0.000 0.759 249 A CB -0.338 18.677 19.000 0.026 0.000 0.857 249 A HN 0.451 nan 8.150 nan 0.000 0.468 250 L N -0.956 120.314 121.223 0.079 0.000 2.042 250 L HA -0.111 4.231 4.340 0.003 0.000 0.210 250 L C 2.029 178.970 176.870 0.119 0.000 1.076 250 L CA 1.988 56.880 54.840 0.087 0.000 0.749 250 L CB -1.213 40.900 42.059 0.090 0.000 0.893 250 L HN 0.416 nan 8.230 nan 0.000 0.432 251 F N 0.461 120.407 119.950 -0.008 0.000 2.051 251 F HA -0.052 4.476 4.527 0.002 0.000 0.296 251 F C 2.369 178.176 175.800 0.011 0.000 1.122 251 F CA 1.857 59.863 58.000 0.009 0.000 1.201 251 F CB -1.035 37.972 39.000 0.011 0.000 0.978 251 F HN 0.162 nan 8.300 nan 0.000 0.472 252 G N -0.785 108.017 108.800 0.004 0.000 2.479 252 G HA2 -0.226 3.736 3.960 0.003 0.000 0.220 252 G HA3 -0.226 3.736 3.960 0.003 0.000 0.220 252 G C 1.401 176.246 174.900 -0.091 0.000 1.115 252 G CA 0.587 45.585 45.100 -0.170 0.000 0.757 252 G HN 0.407 nan 8.290 nan 0.000 0.560 253 Q N -0.418 119.352 119.800 -0.050 0.000 2.451 253 Q HA 0.218 4.559 4.340 0.003 0.000 0.206 253 Q C 0.922 176.887 176.000 -0.058 0.000 0.947 253 Q CA 0.059 55.843 55.803 -0.031 0.000 0.937 253 Q CB 0.194 28.932 28.738 -0.000 0.000 1.025 253 Q HN 0.603 nan 8.270 nan 0.000 0.511 254 L N -0.260 120.891 121.223 -0.121 0.000 3.754 254 L HA -0.296 4.045 4.340 0.003 0.000 0.410 254 L C 1.384 178.204 176.870 -0.083 0.000 1.230 254 L CA -0.156 54.584 54.840 -0.167 0.000 0.901 254 L CB -2.982 38.988 42.059 -0.149 0.000 1.982 254 L HN 0.286 nan 8.230 nan 0.000 0.822 255 C N -2.163 117.120 119.300 -0.029 0.000 4.235 255 C HA -0.151 4.311 4.460 0.003 0.000 0.287 255 C C 2.304 177.307 174.990 0.022 0.000 1.164 255 C CA 0.779 59.811 59.018 0.022 0.000 1.841 255 C CB -0.916 26.836 27.740 0.020 0.000 1.807 255 C HN 0.666 nan 8.230 nan 0.000 0.374 256 V N 0.391 120.347 119.914 0.071 0.000 0.438 256 V HA -0.244 3.877 4.120 0.003 0.000 0.089 256 V C 0.736 176.856 176.094 0.043 0.000 2.664 256 V CA 3.232 65.577 62.300 0.074 0.000 3.764 256 V CB -1.857 29.971 31.823 0.009 0.000 1.054 256 V HN 1.284 nan 8.190 nan 0.000 1.093 257 K N -0.090 120.324 120.400 0.023 0.000 2.281 257 K HA 0.712 5.033 4.320 0.003 0.000 0.242 257 K C -0.147 176.465 176.600 0.020 0.000 0.971 257 K CA -0.007 56.291 56.287 0.017 0.000 0.834 257 K CB 0.981 33.485 32.500 0.007 0.000 1.181 257 K HN 0.519 nan 8.250 nan 0.000 0.435 258 E N 0.020 120.231 120.200 0.019 0.000 2.481 258 E HA 0.272 4.624 4.350 0.003 0.000 0.263 258 E C 1.164 177.774 176.600 0.016 0.000 0.992 258 E CA 1.661 58.074 56.400 0.020 0.000 0.938 258 E CB 0.335 30.046 29.700 0.018 0.000 0.933 258 E HN 1.061 nan 8.360 nan 0.000 0.453 259 G N 3.003 111.813 108.800 0.016 0.000 2.196 259 G HA2 -0.331 3.630 3.960 0.003 0.000 0.268 259 G HA3 -0.331 3.630 3.960 0.003 0.000 0.268 259 G C 0.269 175.175 174.900 0.010 0.000 0.975 259 G CA 0.448 45.554 45.100 0.010 0.000 0.648 259 G HN 0.406 nan 8.290 nan 0.000 0.538 260 M N 0.605 120.213 119.600 0.014 0.000 2.216 260 M HA 0.577 5.058 4.480 0.003 0.000 0.356 260 M C 0.341 176.650 176.300 0.016 0.000 1.205 260 M CA 0.462 55.770 55.300 0.013 0.000 1.122 260 M CB 1.576 34.184 32.600 0.012 0.000 1.571 260 M HN 0.582 nan 8.290 nan 0.000 0.464 261 A N 3.249 126.076 122.820 0.012 0.000 2.515 261 A HA 0.838 5.160 4.320 0.003 0.000 0.298 261 A C -1.228 176.364 177.584 0.012 0.000 1.059 261 A CA -0.867 51.178 52.037 0.013 0.000 0.698 261 A CB 1.822 20.824 19.000 0.004 0.000 1.289 261 A HN 0.810 nan 8.150 nan 0.000 0.404 262 K N 0.528 120.936 120.400 0.013 0.000 2.480 262 K HA 0.786 5.108 4.320 0.003 0.000 0.258 262 K C -1.172 175.418 176.600 -0.017 0.000 0.990 262 K CA -0.649 55.644 56.287 0.010 0.000 0.857 262 K CB 1.450 33.964 32.500 0.023 0.000 1.384 262 K HN 0.393 nan 8.250 nan 0.000 0.446 263 N N -0.328 118.344 118.700 -0.047 0.000 2.352 263 N HA 0.415 5.156 4.740 0.003 0.000 0.291 263 N C -1.709 173.678 175.510 -0.206 0.000 1.040 263 N CA -0.404 52.542 53.050 -0.173 0.000 0.864 263 N CB 2.327 40.628 38.487 -0.310 0.000 1.440 263 N HN 0.675 nan 8.380 nan 0.000 0.483 264 T N 3.290 117.739 114.554 -0.175 0.000 2.758 264 T HA 0.336 4.687 4.350 0.003 0.000 0.285 264 T C -0.841 173.775 174.700 -0.140 0.000 0.981 264 T CA -0.076 61.991 62.100 -0.054 0.000 0.965 264 T CB 0.033 68.965 68.868 0.106 0.000 0.927 264 T HN 0.240 nan 8.240 nan 0.000 0.448 265 Y N 2.641 122.986 120.300 0.076 0.000 2.595 265 Y HA 0.572 5.123 4.550 0.003 0.000 0.336 265 Y C 0.929 176.887 175.900 0.096 0.000 0.996 265 Y CA -0.462 57.672 58.100 0.056 0.000 1.260 265 Y CB 0.890 39.363 38.460 0.023 0.000 1.108 265 Y HN 0.844 nan 8.280 nan 0.000 0.509 266 G N 0.195 109.152 108.800 0.262 0.000 3.253 266 G HA2 0.081 4.043 3.960 0.003 0.000 0.175 266 G HA3 0.081 4.043 3.960 0.003 0.000 0.175 266 G C 0.802 175.856 174.900 0.257 0.000 1.098 266 G CA -0.214 45.035 45.100 0.247 0.000 0.790 266 G HN 0.261 nan 8.290 nan 0.000 0.648 267 T N 0.350 115.086 114.554 0.303 0.000 2.665 267 T HA 0.071 4.423 4.350 0.003 0.000 0.268 267 T C 1.275 176.202 174.700 0.378 0.000 1.035 267 T CA 2.058 64.360 62.100 0.336 0.000 1.151 267 T CB -0.531 68.591 68.868 0.424 0.000 0.862 267 T HN 0.695 nan 8.240 nan 0.000 0.438 268 G N -1.565 107.513 108.800 0.464 0.000 3.107 268 G HA2 0.494 4.455 3.960 0.003 0.000 0.232 268 G HA3 0.494 4.455 3.960 0.003 0.000 0.232 268 G C -1.357 173.438 174.900 -0.176 0.000 1.339 268 G CA -0.404 44.821 45.100 0.208 0.000 1.033 268 G HN 0.360 nan 8.290 nan 0.000 0.567 269 C N -0.128 118.658 119.300 -0.858 0.000 2.364 269 C HA 0.743 5.205 4.460 0.003 0.000 0.324 269 C C -1.533 172.627 174.990 -1.383 0.000 1.234 269 C CA -0.750 57.790 59.018 -0.797 0.000 1.417 269 C CB -0.539 26.911 27.740 -0.484 0.000 2.101 269 C HN 0.410 nan 8.230 nan 0.000 0.466 270 F N 4.193 124.051 119.950 -0.153 0.000 2.536 270 F HA 0.562 5.090 4.527 0.003 0.000 0.322 270 F C 0.116 175.846 175.800 -0.116 0.000 1.144 270 F CA -0.647 57.291 58.000 -0.103 0.000 0.924 270 F CB 1.158 40.121 39.000 -0.062 0.000 1.181 270 F HN 0.274 nan 8.300 nan 0.000 0.438 271 M N 5.246 124.866 119.600 0.033 0.000 2.114 271 M HA 0.598 5.079 4.480 0.003 0.000 0.332 271 M C -1.975 174.356 176.300 0.052 0.000 1.014 271 M CA -0.670 54.627 55.300 -0.005 0.000 0.956 271 M CB 1.078 33.634 32.600 -0.073 0.000 1.551 271 M HN 0.584 nan 8.290 nan 0.000 0.427 272 L N 5.289 126.541 121.223 0.048 0.000 2.370 272 L HA 0.693 5.034 4.340 0.003 0.000 0.266 272 L C -0.653 176.242 176.870 0.040 0.000 1.002 272 L CA -0.311 54.564 54.840 0.058 0.000 0.818 272 L CB 2.199 44.300 42.059 0.070 0.000 1.325 272 L HN 0.780 nan 8.230 nan 0.000 0.418 273 M N 2.576 122.202 119.600 0.043 0.000 2.326 273 M HA 0.468 4.949 4.480 0.003 0.000 0.292 273 M C -1.363 174.963 176.300 0.043 0.000 1.081 273 M CA -0.497 54.824 55.300 0.035 0.000 0.919 273 M CB 1.822 34.435 32.600 0.022 0.000 1.634 273 M HN 0.642 nan 8.290 nan 0.000 0.451 274 N N 2.960 121.685 118.700 0.041 0.000 2.475 274 N HA 0.101 4.843 4.740 0.003 0.000 0.267 274 N C -0.369 175.168 175.510 0.045 0.000 1.169 274 N CA 0.633 53.710 53.050 0.046 0.000 0.947 274 N CB 1.030 39.544 38.487 0.044 0.000 1.061 274 N HN 0.783 nan 8.380 nan 0.000 0.466 275 T N 1.050 115.640 114.554 0.061 0.000 3.313 275 T HA 0.363 4.715 4.350 0.003 0.000 0.263 275 T C 1.161 175.907 174.700 0.077 0.000 0.983 275 T CA 0.018 62.155 62.100 0.062 0.000 0.963 275 T CB -0.210 68.693 68.868 0.058 0.000 1.141 275 T HN 0.597 nan 8.240 nan 0.000 0.526 276 G N 3.373 112.205 108.800 0.054 0.000 2.699 276 G HA2 -0.384 3.578 3.960 0.003 0.000 0.347 276 G HA3 -0.384 3.578 3.960 0.003 0.000 0.347 276 G C 0.513 175.446 174.900 0.055 0.000 1.225 276 G CA 0.942 46.066 45.100 0.041 0.000 0.973 276 G HN 0.736 nan 8.290 nan 0.000 0.551 277 E N 0.362 120.609 120.200 0.078 0.000 2.651 277 E HA 0.376 4.727 4.350 0.003 0.000 0.208 277 E C 0.333 177.072 176.600 0.231 0.000 0.997 277 E CA -0.019 56.456 56.400 0.125 0.000 1.020 277 E CB 0.700 30.434 29.700 0.056 0.000 1.052 277 E HN 0.488 nan 8.360 nan 0.000 0.465 278 K N 1.465 121.982 120.400 0.194 0.000 2.376 278 K HA 0.524 4.846 4.320 0.003 0.000 0.257 278 K C -1.041 175.533 176.600 -0.042 0.000 0.939 278 K CA -0.674 55.657 56.287 0.073 0.000 0.809 278 K CB 1.571 34.084 32.500 0.021 0.000 1.121 278 K HN 0.038 nan 8.250 nan 0.000 0.425 279 A N 4.547 127.160 122.820 -0.345 0.000 2.666 279 A HA 0.287 4.608 4.320 0.003 0.000 0.312 279 A C -0.317 177.104 177.584 -0.270 0.000 1.471 279 A CA -0.611 51.086 52.037 -0.568 0.000 1.134 279 A CB -0.172 18.200 19.000 -1.046 0.000 1.129 279 A HN 0.503 nan 8.150 nan 0.000 0.539 280 V N 2.297 122.127 119.914 -0.140 0.000 2.655 280 V HA 0.147 4.268 4.120 0.003 0.000 0.300 280 V C 0.862 176.907 176.094 -0.080 0.000 1.044 280 V CA -0.119 62.134 62.300 -0.079 0.000 1.095 280 V CB 0.967 32.770 31.823 -0.033 0.000 0.952 280 V HN 0.727 nan 8.190 nan 0.000 0.485 281 K N 4.344 124.708 120.400 -0.059 0.000 2.253 281 K HA 0.333 4.654 4.320 0.003 0.000 0.277 281 K C 0.040 176.628 176.600 -0.020 0.000 1.053 281 K CA -0.073 56.186 56.287 -0.046 0.000 0.892 281 K CB 1.005 33.481 32.500 -0.040 0.000 1.102 281 K HN 0.910 nan 8.250 nan 0.000 0.469 282 S N 3.036 118.730 115.700 -0.010 0.000 2.531 282 S HA 0.144 4.615 4.470 0.003 0.000 0.279 282 S C 0.408 175.018 174.600 0.018 0.000 1.305 282 S CA -0.214 57.994 58.200 0.013 0.000 1.058 282 S CB 0.381 63.602 63.200 0.035 0.000 0.899 282 S HN 0.819 nan 8.310 nan 0.000 0.493 283 E N 3.685 123.899 120.200 0.023 0.000 2.548 283 E HA 0.127 4.479 4.350 0.003 0.000 0.206 283 E C -0.372 176.251 176.600 0.040 0.000 1.005 283 E CA 0.015 56.431 56.400 0.027 0.000 0.951 283 E CB 0.195 29.907 29.700 0.020 0.000 1.035 283 E HN 0.692 nan 8.360 nan 0.000 0.470 284 N N -0.292 118.438 118.700 0.049 0.000 2.517 284 N HA 0.160 4.902 4.740 0.003 0.000 0.285 284 N C 0.350 175.910 175.510 0.085 0.000 1.528 284 N CA 0.190 53.273 53.050 0.055 0.000 0.892 284 N CB 1.700 40.208 38.487 0.036 0.000 1.356 284 N HN 0.132 nan 8.380 nan 0.000 0.495 285 G N 0.441 109.325 108.800 0.139 0.000 2.136 285 G HA2 -0.263 3.699 3.960 0.003 0.000 0.242 285 G HA3 -0.263 3.699 3.960 0.003 0.000 0.242 285 G C -0.133 175.003 174.900 0.393 0.000 0.989 285 G CA 0.063 45.334 45.100 0.285 0.000 0.682 285 G HN 0.250 nan 8.290 nan 0.000 0.522 286 L N -0.388 120.970 121.223 0.225 0.000 2.332 286 L HA 0.718 5.060 4.340 0.003 0.000 0.269 286 L C 0.797 177.764 176.870 0.163 0.000 1.016 286 L CA -1.285 53.688 54.840 0.222 0.000 0.809 286 L CB 1.438 43.578 42.059 0.136 0.000 1.280 286 L HN -0.016 nan 8.230 nan 0.000 0.447 287 L N 0.653 121.987 121.223 0.186 0.000 2.295 287 L HA 0.398 4.739 4.340 0.003 0.000 0.285 287 L C -0.331 176.584 176.870 0.075 0.000 1.035 287 L CA -0.418 54.496 54.840 0.124 0.000 0.806 287 L CB 1.551 43.739 42.059 0.215 0.000 1.214 287 L HN 0.553 nan 8.230 nan 0.000 0.426 288 T N 1.409 115.973 114.554 0.017 0.000 2.744 288 T HA 0.455 4.806 4.350 0.003 0.000 0.291 288 T C 0.080 174.790 174.700 0.017 0.000 0.957 288 T CA -0.209 61.889 62.100 -0.002 0.000 1.002 288 T CB 1.440 70.266 68.868 -0.070 0.000 0.919 288 T HN 0.716 nan 8.240 nan 0.000 0.468 289 T N 2.276 116.871 114.554 0.068 0.000 2.731 289 T HA 0.665 5.017 4.350 0.003 0.000 0.300 289 T C -1.342 173.433 174.700 0.126 0.000 1.283 289 T CA -0.693 61.453 62.100 0.076 0.000 1.005 289 T CB 0.821 69.720 68.868 0.051 0.000 1.420 289 T HN 0.436 nan 8.240 nan 0.000 0.503 290 I N 1.852 122.453 120.570 0.052 0.000 2.437 290 I HA 0.726 4.897 4.170 0.003 0.000 0.298 290 I C 0.464 176.551 176.117 -0.050 0.000 0.984 290 I CA -0.550 60.737 61.300 -0.022 0.000 1.214 290 I CB 1.592 39.536 38.000 -0.093 0.000 1.365 290 I HN 0.840 nan 8.210 nan 0.000 0.469 291 A N 4.403 127.177 122.820 -0.077 0.000 2.548 291 A HA 0.842 5.164 4.320 0.003 0.000 0.282 291 A C -1.359 176.169 177.584 -0.094 0.000 1.288 291 A CA -0.479 51.525 52.037 -0.055 0.000 0.748 291 A CB 1.125 20.126 19.000 0.001 0.000 1.339 291 A HN 0.717 nan 8.150 nan 0.000 0.475 292 C N -0.654 118.617 119.300 -0.047 0.000 2.529 292 C HA 0.835 5.297 4.460 0.003 0.000 0.329 292 C C 0.825 175.852 174.990 0.063 0.000 1.194 292 C CA -0.417 58.566 59.018 -0.058 0.000 1.779 292 C CB 0.846 28.464 27.740 -0.203 0.000 2.322 292 C HN 1.126 nan 8.230 nan 0.000 0.500 293 G N 1.251 110.069 108.800 0.029 0.000 2.410 293 G HA2 0.546 4.507 3.960 0.003 0.000 0.330 293 G HA3 0.546 4.507 3.960 0.003 0.000 0.330 293 G C -1.610 173.392 174.900 0.171 0.000 1.142 293 G CA -1.080 44.066 45.100 0.077 0.000 0.902 293 G HN 0.512 nan 8.290 nan 0.000 0.491 294 P HA -0.197 nan 4.420 nan 0.000 0.222 294 P C 1.105 178.548 177.300 0.239 0.000 1.149 294 P CA 1.847 65.080 63.100 0.222 0.000 0.819 294 P CB 0.030 31.784 31.700 0.090 0.000 0.754 295 T N -5.026 109.621 114.554 0.154 0.000 3.145 295 T HA 0.499 4.850 4.350 0.003 0.000 0.281 295 T C 1.188 175.924 174.700 0.060 0.000 1.003 295 T CA 0.126 62.297 62.100 0.117 0.000 0.901 295 T CB 0.413 69.319 68.868 0.063 0.000 1.112 295 T HN 0.241 nan 8.240 nan 0.000 0.535 296 G N 2.962 111.767 108.800 0.009 0.000 2.132 296 G HA2 -0.221 3.741 3.960 0.003 0.000 0.234 296 G HA3 -0.221 3.741 3.960 0.003 0.000 0.234 296 G C -0.099 174.744 174.900 -0.096 0.000 0.989 296 G CA 0.033 45.047 45.100 -0.142 0.000 0.676 296 G HN 0.753 nan 8.290 nan 0.000 0.522 297 E N 0.556 120.715 120.200 -0.068 0.000 2.314 297 E HA 0.535 4.887 4.350 0.003 0.000 0.262 297 E C 0.428 176.925 176.600 -0.172 0.000 1.093 297 E CA -0.746 55.584 56.400 -0.116 0.000 0.908 297 E CB 1.591 31.231 29.700 -0.099 0.000 1.091 297 E HN 0.340 nan 8.360 nan 0.000 0.425 298 V N 2.674 122.425 119.914 -0.271 0.000 2.557 298 V HA -0.042 4.080 4.120 0.003 0.000 0.301 298 V C -0.008 175.884 176.094 -0.336 0.000 1.026 298 V CA 0.516 62.600 62.300 -0.360 0.000 1.137 298 V CB -0.701 30.816 31.823 -0.509 0.000 0.917 298 V HN 0.596 nan 8.190 nan 0.000 0.484 299 N N 2.580 121.076 118.700 -0.340 0.000 2.405 299 N HA 0.620 5.362 4.740 0.003 0.000 0.285 299 N C -1.083 174.193 175.510 -0.389 0.000 1.262 299 N CA -0.632 52.241 53.050 -0.295 0.000 0.773 299 N CB 1.519 39.943 38.487 -0.106 0.000 1.490 299 N HN 0.452 nan 8.380 nan 0.000 0.486 300 Y N 0.290 120.562 120.300 -0.048 0.000 2.565 300 Y HA 0.848 5.400 4.550 0.003 0.000 0.325 300 Y C 0.309 176.193 175.900 -0.026 0.000 1.221 300 Y CA -0.580 57.490 58.100 -0.050 0.000 1.316 300 Y CB 1.112 39.530 38.460 -0.069 0.000 1.404 300 Y HN 0.585 nan 8.280 nan 0.000 0.527 301 A N 0.114 123.046 122.820 0.186 0.000 2.569 301 A HA 0.535 4.857 4.320 0.003 0.000 0.292 301 A C -2.249 175.384 177.584 0.082 0.000 1.032 301 A CA -0.827 51.271 52.037 0.101 0.000 0.669 301 A CB 0.584 19.630 19.000 0.077 0.000 1.290 301 A HN 0.590 nan 8.150 nan 0.000 0.422 302 L N 1.316 122.579 121.223 0.066 0.000 2.295 302 L HA 0.666 5.008 4.340 0.003 0.000 0.285 302 L C 0.200 177.121 176.870 0.085 0.000 1.035 302 L CA -0.268 54.611 54.840 0.066 0.000 0.806 302 L CB 1.644 43.732 42.059 0.047 0.000 1.214 302 L HN 0.935 nan 8.230 nan 0.000 0.426 303 E N 2.212 122.484 120.200 0.120 0.000 2.293 303 E HA 0.611 4.963 4.350 0.003 0.000 0.270 303 E C -0.952 175.770 176.600 0.204 0.000 0.879 303 E CA -0.743 55.753 56.400 0.160 0.000 0.756 303 E CB 2.271 32.089 29.700 0.195 0.000 1.208 303 E HN 0.641 nan 8.360 nan 0.000 0.428 304 G N 1.997 110.896 108.800 0.165 0.000 2.502 304 G HA2 0.632 4.593 3.960 0.003 0.000 0.311 304 G HA3 0.632 4.593 3.960 0.003 0.000 0.311 304 G C -1.037 173.910 174.900 0.080 0.000 1.270 304 G CA -0.390 44.777 45.100 0.112 0.000 0.948 304 G HN 0.548 nan 8.290 nan 0.000 0.487 305 A N 1.953 124.828 122.820 0.091 0.000 2.330 305 A HA 0.798 5.120 4.320 0.003 0.000 0.327 305 A C -0.734 176.540 177.584 -0.517 0.000 1.155 305 A CA -0.617 51.393 52.037 -0.045 0.000 0.803 305 A CB 1.870 21.102 19.000 0.386 0.000 1.208 305 A HN 0.937 nan 8.150 nan 0.000 0.477 306 V N 3.581 123.101 119.914 -0.656 0.000 2.447 306 V HA 0.247 4.369 4.120 0.003 0.000 0.292 306 V C 0.063 175.944 176.094 -0.355 0.000 1.021 306 V CA -0.302 61.651 62.300 -0.579 0.000 0.850 306 V CB 0.909 32.491 31.823 -0.401 0.000 1.005 306 V HN 0.885 nan 8.190 nan 0.000 0.426 307 F N 2.618 122.521 119.950 -0.079 0.000 2.134 307 F HA 0.108 4.636 4.527 0.002 0.000 0.299 307 F C 1.186 177.090 175.800 0.172 0.000 1.097 307 F CA 1.004 59.099 58.000 0.158 0.000 1.264 307 F CB -0.118 38.945 39.000 0.105 0.000 1.001 307 F HN 0.255 nan 8.300 nan 0.000 0.479 308 M N -0.738 119.035 119.600 0.288 0.000 2.243 308 M HA 0.558 5.040 4.480 0.003 0.000 0.324 308 M C 0.275 176.663 176.300 0.146 0.000 1.031 308 M CA -0.360 55.068 55.300 0.213 0.000 0.949 308 M CB 1.253 33.993 32.600 0.233 0.000 1.615 308 M HN 0.138 nan 8.290 nan 0.000 0.430 309 A N 2.745 125.647 122.820 0.137 0.000 1.877 309 A HA 0.587 4.909 4.320 0.003 0.000 0.177 309 A C 1.417 179.079 177.584 0.129 0.000 1.684 309 A CA 0.554 52.669 52.037 0.131 0.000 1.774 309 A CB -0.964 18.119 19.000 0.138 0.000 1.732 309 A HN 0.747 nan 8.150 nan 0.000 0.909 310 G N 0.376 109.264 108.800 0.147 0.000 2.475 310 G HA2 0.010 3.971 3.960 0.003 0.000 0.220 310 G HA3 0.010 3.971 3.960 0.003 0.000 0.220 310 G C 1.623 176.580 174.900 0.095 0.000 1.125 310 G CA 2.022 47.197 45.100 0.126 0.000 0.755 310 G HN 1.210 nan 8.290 nan 0.000 0.565 311 A N 1.084 123.955 122.820 0.085 0.000 1.903 311 A HA -0.140 4.182 4.320 0.003 0.000 0.219 311 A C 2.723 180.286 177.584 -0.036 0.000 1.191 311 A CA 2.565 54.609 52.037 0.010 0.000 0.638 311 A CB -0.853 18.116 19.000 -0.051 0.000 0.823 311 A HN 0.371 nan 8.150 nan 0.000 0.451 312 S N -0.168 115.513 115.700 -0.031 0.000 2.370 312 S HA -0.162 4.309 4.470 0.003 0.000 0.226 312 S C 1.747 176.438 174.600 0.153 0.000 1.033 312 S CA 1.537 59.755 58.200 0.031 0.000 1.011 312 S CB -0.438 62.842 63.200 0.133 0.000 0.852 312 S HN 0.457 nan 8.310 nan 0.000 0.457 313 I N 1.981 122.615 120.570 0.106 0.000 2.226 313 I HA -0.152 4.020 4.170 0.003 0.000 0.245 313 I C 2.539 178.692 176.117 0.060 0.000 1.100 313 I CA 1.140 62.494 61.300 0.089 0.000 1.374 313 I CB -1.501 36.547 38.000 0.080 0.000 1.057 313 I HN 0.340 nan 8.210 nan 0.000 0.413 314 Q N -1.134 118.700 119.800 0.056 0.000 2.135 314 Q HA -0.271 4.070 4.340 0.003 0.000 0.204 314 Q C 2.215 178.236 176.000 0.035 0.000 0.981 314 Q CA 1.956 57.779 55.803 0.034 0.000 0.856 314 Q CB -0.298 28.458 28.738 0.031 0.000 0.902 314 Q HN 0.622 nan 8.270 nan 0.000 0.425 315 W N 1.105 122.319 121.300 -0.144 0.000 2.333 315 W HA -0.219 4.443 4.660 0.003 0.000 0.316 315 W C 1.566 178.035 176.519 -0.084 0.000 1.215 315 W CA 1.499 58.745 57.345 -0.165 0.000 1.278 315 W CB -0.442 28.819 29.460 -0.332 0.000 1.154 315 W HN 0.043 nan 8.180 nan 0.000 0.486 316 L N 0.318 121.398 121.223 -0.239 0.000 2.043 316 L HA -0.250 4.091 4.340 0.003 0.000 0.212 316 L C 2.775 179.463 176.870 -0.303 0.000 1.075 316 L CA 1.998 56.602 54.840 -0.394 0.000 0.752 316 L CB -1.238 40.732 42.059 -0.149 0.000 0.891 316 L HN 0.065 nan 8.230 nan 0.000 0.432 317 R N -0.027 120.375 120.500 -0.162 0.000 2.075 317 R HA -0.144 4.197 4.340 0.003 0.000 0.232 317 R C 1.637 177.852 176.300 -0.141 0.000 1.126 317 R CA 1.786 57.810 56.100 -0.126 0.000 0.963 317 R CB 0.067 30.337 30.300 -0.050 0.000 0.858 317 R HN 0.353 nan 8.270 nan 0.000 0.435 318 D N -0.677 119.638 120.400 -0.142 0.000 2.323 318 D HA -0.041 4.601 4.640 0.003 0.000 0.218 318 D C 1.592 177.807 176.300 -0.143 0.000 0.973 318 D CA 0.701 54.636 54.000 -0.107 0.000 0.890 318 D CB 0.318 41.092 40.800 -0.043 0.000 1.011 318 D HN 0.216 nan 8.370 nan 0.000 0.499 319 E N 0.103 120.155 120.200 -0.246 0.000 2.110 319 E HA 0.080 4.432 4.350 0.003 0.000 0.193 319 E C 2.046 178.423 176.600 -0.370 0.000 0.950 319 E CA 0.303 56.555 56.400 -0.246 0.000 0.840 319 E CB -0.153 29.437 29.700 -0.183 0.000 0.809 319 E HN 0.127 nan 8.360 nan 0.000 0.465 320 M N 0.556 119.736 119.600 -0.700 0.000 2.175 320 M HA -0.006 4.476 4.480 0.003 0.000 0.264 320 M C 0.878 176.955 176.300 -0.373 0.000 1.063 320 M CA 0.935 55.859 55.300 -0.626 0.000 1.119 320 M CB -0.711 31.299 32.600 -0.983 0.000 1.377 320 M HN 0.100 nan 8.290 nan 0.000 0.415 321 K N -0.851 119.349 120.400 -0.334 0.000 3.391 321 K HA -0.168 4.153 4.320 0.003 0.000 0.307 321 K C 0.745 177.216 176.600 -0.215 0.000 1.304 321 K CA 0.132 56.285 56.287 -0.224 0.000 0.904 321 K CB -1.638 30.764 32.500 -0.164 0.000 1.293 321 K HN 0.307 nan 8.250 nan 0.000 0.470 322 L N 0.352 121.419 121.223 -0.260 0.000 2.291 322 L HA 0.071 4.412 4.340 0.003 0.000 0.214 322 L C 1.242 177.926 176.870 -0.309 0.000 1.120 322 L CA 0.900 55.575 54.840 -0.276 0.000 0.799 322 L CB -0.392 41.492 42.059 -0.292 0.000 0.925 322 L HN 0.297 nan 8.230 nan 0.000 0.446 323 I N -5.779 114.654 120.570 -0.227 0.000 2.865 323 I HA 0.397 4.569 4.170 0.003 0.000 0.302 323 I C 0.153 176.227 176.117 -0.073 0.000 1.140 323 I CA -0.828 60.378 61.300 -0.157 0.000 1.021 323 I CB 1.609 39.545 38.000 -0.107 0.000 1.233 323 I HN -0.233 nan 8.210 nan 0.000 0.427 324 N N 1.563 120.257 118.700 -0.011 0.000 2.368 324 N HA 0.067 4.809 4.740 0.003 0.000 0.176 324 N C -0.587 174.938 175.510 0.025 0.000 1.021 324 N CA 0.762 53.813 53.050 0.003 0.000 0.888 324 N CB -0.034 38.463 38.487 0.018 0.000 0.995 324 N HN 0.656 nan 8.380 nan 0.000 0.437 325 D N -1.384 119.052 120.400 0.061 0.000 2.671 325 D HA 0.391 5.033 4.640 0.003 0.000 0.232 325 D C 0.141 176.509 176.300 0.114 0.000 1.114 325 D CA -0.608 53.450 54.000 0.097 0.000 0.858 325 D CB 1.821 42.722 40.800 0.167 0.000 1.544 325 D HN -0.061 nan 8.370 nan 0.000 0.471 326 A N 1.115 124.007 122.820 0.120 0.000 2.168 326 A HA -0.184 4.137 4.320 0.003 0.000 0.215 326 A C 1.577 179.275 177.584 0.189 0.000 1.152 326 A CA 0.925 53.036 52.037 0.123 0.000 0.716 326 A CB -0.591 18.475 19.000 0.110 0.000 0.794 326 A HN 0.613 nan 8.150 nan 0.000 0.465 327 Y N 1.412 121.746 120.300 0.056 0.000 2.200 327 Y HA -0.159 4.393 4.550 0.003 0.000 0.290 327 Y C 1.536 177.485 175.900 0.081 0.000 1.137 327 Y CA 1.542 59.676 58.100 0.056 0.000 1.163 327 Y CB -0.377 38.104 38.460 0.035 0.000 0.988 327 Y HN 0.351 nan 8.280 nan 0.000 0.518 328 D N -0.071 120.266 120.400 -0.105 0.000 2.203 328 D HA -0.215 4.427 4.640 0.003 0.000 0.199 328 D C 2.389 178.763 176.300 0.124 0.000 0.997 328 D CA 1.692 55.651 54.000 -0.068 0.000 0.863 328 D CB -0.524 40.410 40.800 0.224 0.000 0.928 328 D HN 0.553 nan 8.370 nan 0.000 0.458 329 S N 0.308 116.078 115.700 0.117 0.000 2.407 329 S HA -0.273 4.198 4.470 0.003 0.000 0.235 329 S C 1.868 176.491 174.600 0.037 0.000 1.036 329 S CA 1.356 59.628 58.200 0.120 0.000 1.013 329 S CB -0.389 62.857 63.200 0.076 0.000 0.820 329 S HN 0.366 nan 8.310 nan 0.000 0.476 330 E N 0.247 120.426 120.200 -0.034 0.000 2.028 330 E HA -0.157 4.195 4.350 0.003 0.000 0.191 330 E C 1.925 178.451 176.600 -0.124 0.000 0.988 330 E CA 1.213 57.575 56.400 -0.064 0.000 0.799 330 E CB -0.307 29.365 29.700 -0.046 0.000 0.755 330 E HN 0.718 nan 8.360 nan 0.000 0.447 331 Y N -0.079 120.030 120.300 -0.318 0.000 2.128 331 Y HA -0.275 4.277 4.550 0.003 0.000 0.284 331 Y C 1.797 177.427 175.900 -0.450 0.000 1.154 331 Y CA 1.959 59.806 58.100 -0.422 0.000 1.149 331 Y CB -0.278 37.838 38.460 -0.574 0.000 0.976 331 Y HN 0.044 nan 8.280 nan 0.000 0.505 332 F N -0.172 119.722 119.950 -0.093 0.000 2.163 332 F HA -0.048 4.480 4.527 0.003 0.000 0.297 332 F C 2.586 178.190 175.800 -0.326 0.000 1.094 332 F CA 1.060 58.921 58.000 -0.233 0.000 1.290 332 F CB -1.105 37.833 39.000 -0.103 0.000 1.017 332 F HN 0.116 nan 8.300 nan 0.000 0.483 333 A N -0.127 122.612 122.820 -0.135 0.000 2.070 333 A HA -0.166 4.155 4.320 0.003 0.000 0.220 333 A C 2.066 179.347 177.584 -0.506 0.000 1.159 333 A CA 1.990 53.822 52.037 -0.341 0.000 0.656 333 A CB -1.369 17.363 19.000 -0.447 0.000 0.800 333 A HN 0.423 nan 8.150 nan 0.000 0.453 334 T N -3.156 111.109 114.554 -0.481 0.000 3.081 334 T HA 0.158 4.510 4.350 0.003 0.000 0.250 334 T C 1.283 175.775 174.700 -0.346 0.000 1.100 334 T CA 0.581 62.422 62.100 -0.432 0.000 1.038 334 T CB -0.055 68.607 68.868 -0.343 0.000 0.962 334 T HN 0.430 nan 8.240 nan 0.000 0.516 335 K N 1.424 121.597 120.400 -0.379 0.000 2.551 335 K HA 0.160 4.482 4.320 0.003 0.000 0.192 335 K C 1.452 177.927 176.600 -0.207 0.000 1.027 335 K CA 0.486 56.583 56.287 -0.317 0.000 1.059 335 K CB 0.152 32.466 32.500 -0.311 0.000 0.831 335 K HN 0.490 nan 8.250 nan 0.000 0.508 336 V N -4.409 115.390 119.914 -0.191 0.000 3.382 336 V HA 0.134 4.256 4.120 0.003 0.000 0.296 336 V C 0.624 176.704 176.094 -0.025 0.000 1.529 336 V CA -0.179 62.055 62.300 -0.111 0.000 1.048 336 V CB 0.387 32.123 31.823 -0.145 0.000 0.878 336 V HN 0.214 nan 8.190 nan 0.000 0.442 337 Q N 1.466 121.249 119.800 -0.028 0.000 2.451 337 Q HA -0.264 4.077 4.340 0.003 0.000 0.176 337 Q C 0.361 176.418 176.000 0.094 0.000 2.730 337 Q CA 2.452 58.283 55.803 0.045 0.000 0.574 337 Q CB -1.007 27.759 28.738 0.046 0.000 0.548 337 Q HN 1.022 nan 8.270 nan 0.000 0.607 338 N N -1.962 116.802 118.700 0.107 0.000 2.708 338 N HA 0.225 4.967 4.740 0.003 0.000 0.257 338 N C 0.065 175.672 175.510 0.161 0.000 1.373 338 N CA 0.098 53.222 53.050 0.124 0.000 0.843 338 N CB 0.802 39.345 38.487 0.092 0.000 1.503 338 N HN 0.070 nan 8.380 nan 0.000 0.504 339 T N -2.925 111.684 114.554 0.093 0.000 3.148 339 T HA 0.025 4.377 4.350 0.003 0.000 0.253 339 T C 0.598 175.250 174.700 -0.080 0.000 1.134 339 T CA 0.500 62.659 62.100 0.099 0.000 1.051 339 T CB -0.686 68.182 68.868 -0.000 0.000 0.959 339 T HN 0.768 nan 8.240 nan 0.000 0.525 340 N N 0.464 119.072 118.700 -0.153 0.000 2.741 340 N HA -0.181 4.561 4.740 0.003 0.000 0.250 340 N C 1.034 176.393 175.510 -0.253 0.000 1.115 340 N CA 1.486 54.334 53.050 -0.337 0.000 0.724 340 N CB -1.475 36.404 38.487 -1.014 0.000 1.090 340 N HN 1.059 nan 8.380 nan 0.000 0.558 341 G N -3.215 105.459 108.800 -0.210 0.000 2.232 341 G HA2 -0.250 3.711 3.960 0.003 0.000 0.226 341 G HA3 -0.250 3.711 3.960 0.003 0.000 0.226 341 G C 0.089 174.806 174.900 -0.304 0.000 0.996 341 G CA 0.054 45.019 45.100 -0.225 0.000 0.626 341 G HN 0.769 nan 8.290 nan 0.000 0.509 342 V N 1.246 121.017 119.914 -0.239 0.000 2.715 342 V HA 0.535 4.657 4.120 0.003 0.000 0.299 342 V C 0.115 176.085 176.094 -0.206 0.000 1.054 342 V CA 0.094 62.315 62.300 -0.131 0.000 1.077 342 V CB 0.831 32.645 31.823 -0.014 0.000 0.972 342 V HN 0.257 nan 8.190 nan 0.000 0.484 343 Y N 2.085 122.468 120.300 0.138 0.000 2.462 343 Y HA 0.610 5.162 4.550 0.003 0.000 0.346 343 Y C -0.137 175.901 175.900 0.229 0.000 0.976 343 Y CA -0.979 57.225 58.100 0.173 0.000 1.044 343 Y CB 2.280 40.779 38.460 0.064 0.000 1.230 343 Y HN 0.288 nan 8.280 nan 0.000 0.455 344 V N 4.133 124.314 119.914 0.445 0.000 2.326 344 V HA 0.316 4.437 4.120 0.003 0.000 0.281 344 V C -0.697 175.577 176.094 0.300 0.000 1.015 344 V CA -0.926 61.553 62.300 0.299 0.000 0.823 344 V CB 1.213 33.206 31.823 0.283 0.000 1.009 344 V HN 0.529 nan 8.190 nan 0.000 0.436 345 V N 8.212 128.210 119.914 0.140 0.000 2.339 345 V HA 0.269 4.390 4.120 0.003 0.000 0.261 345 V C -1.795 174.280 176.094 -0.032 0.000 1.058 345 V CA -1.343 60.968 62.300 0.017 0.000 0.897 345 V CB 1.292 33.020 31.823 -0.159 0.000 1.052 345 V HN 0.745 nan 8.190 nan 0.000 0.480 346 P HA 0.278 nan 4.420 nan 0.000 0.219 346 P C 0.171 177.553 177.300 0.138 0.000 1.832 346 P CA -0.188 62.995 63.100 0.138 0.000 1.014 346 P CB 0.584 32.585 31.700 0.501 0.000 1.939 347 A N 0.803 123.558 122.820 -0.107 0.000 3.019 347 A HA 0.216 4.537 4.320 0.003 0.000 0.262 347 A C 0.838 178.373 177.584 -0.082 0.000 1.509 347 A CA -0.455 51.562 52.037 -0.033 0.000 1.159 347 A CB -1.480 17.462 19.000 -0.096 0.000 1.042 347 A HN 0.154 nan 8.150 nan 0.000 0.641 348 F N 0.565 120.441 119.950 -0.123 0.000 2.307 348 F HA -0.094 4.435 4.527 0.003 0.000 0.301 348 F C 1.762 177.472 175.800 -0.150 0.000 1.076 348 F CA 1.886 59.767 58.000 -0.198 0.000 1.383 348 F CB -0.016 38.817 39.000 -0.279 0.000 1.055 348 F HN 0.435 nan 8.300 nan 0.000 0.526 349 T N -2.286 112.317 114.554 0.082 0.000 3.866 349 T HA 0.598 4.950 4.350 0.003 0.000 0.241 349 T C 0.278 174.956 174.700 -0.037 0.000 1.017 349 T CA -0.259 61.813 62.100 -0.047 0.000 1.300 349 T CB -0.001 68.743 68.868 -0.206 0.000 0.968 349 T HN 0.522 nan 8.240 nan 0.000 0.595 350 G N 1.509 110.346 108.800 0.061 0.000 2.741 350 G HA2 -0.072 3.890 3.960 0.003 0.000 0.222 350 G HA3 -0.072 3.890 3.960 0.003 0.000 0.222 350 G C -0.981 174.083 174.900 0.272 0.000 1.364 350 G CA -0.654 44.529 45.100 0.139 0.000 0.866 350 G HN 0.768 nan 8.290 nan 0.000 0.555 351 L N 1.037 122.376 121.223 0.192 0.000 2.346 351 L HA 0.688 5.029 4.340 0.003 0.000 0.276 351 L C 1.353 178.058 176.870 -0.275 0.000 1.006 351 L CA -0.206 54.635 54.840 0.002 0.000 0.817 351 L CB 1.603 43.636 42.059 -0.043 0.000 1.272 351 L HN 1.064 nan 8.230 nan 0.000 0.421 352 G N 1.299 109.547 108.800 -0.920 0.000 3.227 352 G HA2 0.574 4.536 3.960 0.003 0.000 0.171 352 G HA3 0.574 4.536 3.960 0.003 0.000 0.171 352 G C -0.249 173.560 174.900 -1.818 0.000 1.463 352 G CA -0.065 43.977 45.100 -1.763 0.000 1.016 352 G HN 0.683 nan 8.290 nan 0.000 0.594 353 A N 0.481 122.253 122.820 -1.745 0.000 2.462 353 A HA 0.550 4.871 4.320 0.003 0.000 0.243 353 A C -1.785 175.379 177.584 -0.701 0.000 1.076 353 A CA -0.757 50.653 52.037 -1.044 0.000 0.773 353 A CB 0.520 19.351 19.000 -0.282 0.000 1.010 353 A HN 0.326 nan 8.150 nan 0.000 0.493 354 P HA 0.197 nan 4.420 nan 0.000 0.276 354 P C -0.211 176.822 177.300 -0.445 0.000 1.585 354 P CA 0.203 63.018 63.100 -0.474 0.000 1.162 354 P CB 0.025 31.561 31.700 -0.272 0.000 1.556 355 Y N -1.069 119.011 120.300 -0.366 0.000 2.177 355 Y HA 0.054 4.605 4.550 0.002 0.000 0.291 355 Y C 0.588 176.454 175.900 -0.056 0.000 1.117 355 Y CA 0.533 58.537 58.100 -0.161 0.000 1.114 355 Y CB -1.033 37.331 38.460 -0.160 0.000 1.017 355 Y HN -0.125 nan 8.280 nan 0.000 0.505 356 W N 1.481 122.882 121.300 0.169 0.000 5.299 356 W HA -0.155 4.505 4.660 0.002 0.000 0.428 356 W C -0.815 175.786 176.519 0.136 0.000 1.705 356 W CA 0.335 57.763 57.345 0.137 0.000 0.910 356 W CB -1.262 28.281 29.460 0.138 0.000 2.924 356 W HN 0.126 nan 8.180 nan 0.000 1.236 357 D N 0.987 121.518 120.400 0.219 0.000 2.386 357 D HA 0.279 4.921 4.640 0.003 0.000 0.247 357 D C -1.271 175.058 176.300 0.048 0.000 1.336 357 D CA -2.166 51.924 54.000 0.149 0.000 0.976 357 D CB 1.508 42.403 40.800 0.159 0.000 1.257 357 D HN -0.090 nan 8.370 nan 0.000 0.570 358 P HA -0.013 nan 4.420 nan 0.000 0.249 358 P C 0.275 177.314 177.300 -0.435 0.000 1.241 358 P CA 0.327 63.253 63.100 -0.291 0.000 0.781 358 P CB 0.045 31.466 31.700 -0.465 0.000 1.088 359 Y N 0.069 120.421 120.300 0.086 0.000 2.522 359 Y HA 0.400 4.951 4.550 0.003 0.000 0.277 359 Y C 1.836 177.811 175.900 0.124 0.000 1.104 359 Y CA -0.611 57.542 58.100 0.090 0.000 1.260 359 Y CB -1.022 37.486 38.460 0.080 0.000 1.151 359 Y HN -0.115 nan 8.280 nan 0.000 0.539 360 A N 1.809 124.769 122.820 0.234 0.000 2.492 360 A HA 0.406 4.727 4.320 0.003 0.000 0.236 360 A C 0.440 178.079 177.584 0.091 0.000 1.078 360 A CA 0.042 52.166 52.037 0.147 0.000 0.773 360 A CB 0.242 19.255 19.000 0.022 0.000 1.023 360 A HN 0.259 nan 8.150 nan 0.000 0.504 361 R N -0.016 120.478 120.500 -0.011 0.000 2.836 361 R HA 0.480 4.821 4.340 0.003 0.000 0.269 361 R C 0.227 176.287 176.300 -0.401 0.000 1.010 361 R CA -0.276 55.718 56.100 -0.175 0.000 0.930 361 R CB 1.583 31.803 30.300 -0.133 0.000 1.218 361 R HN 0.946 nan 8.270 nan 0.000 0.473 362 G N 0.192 108.637 108.800 -0.592 0.000 2.353 362 G HA2 0.388 4.349 3.960 0.003 0.000 0.239 362 G HA3 0.388 4.349 3.960 0.003 0.000 0.239 362 G C -0.594 173.887 174.900 -0.698 0.000 1.295 362 G CA 0.120 44.736 45.100 -0.808 0.000 0.884 362 G HN 0.585 nan 8.290 nan 0.000 0.537 363 A N 1.783 124.256 122.820 -0.578 0.000 2.515 363 A HA 0.815 5.137 4.320 0.003 0.000 0.296 363 A C -0.622 176.632 177.584 -0.550 0.000 1.094 363 A CA -0.730 50.904 52.037 -0.671 0.000 0.718 363 A CB 1.453 20.022 19.000 -0.717 0.000 1.307 363 A HN 0.673 nan 8.150 nan 0.000 0.408 364 I N 0.535 120.689 120.570 -0.694 0.000 2.608 364 I HA 0.646 4.817 4.170 0.003 0.000 0.295 364 I C -1.405 174.447 176.117 -0.441 0.000 1.049 364 I CA -0.309 60.786 61.300 -0.341 0.000 1.063 364 I CB 1.861 39.772 38.000 -0.149 0.000 1.248 364 I HN 0.593 nan 8.210 nan 0.000 0.424 365 F N 0.804 120.746 119.950 -0.014 0.000 2.643 365 F HA 0.657 5.186 4.527 0.003 0.000 0.314 365 F C 0.842 176.645 175.800 0.005 0.000 1.096 365 F CA -1.069 56.924 58.000 -0.012 0.000 0.953 365 F CB 1.415 40.406 39.000 -0.016 0.000 1.345 365 F HN 0.638 nan 8.300 nan 0.000 0.468 366 G N 1.185 110.117 108.800 0.220 0.000 2.182 366 G HA2 -0.235 3.726 3.960 0.003 0.000 0.248 366 G HA3 -0.235 3.726 3.960 0.003 0.000 0.248 366 G C -0.774 174.140 174.900 0.023 0.000 1.042 366 G CA -0.418 44.734 45.100 0.087 0.000 0.775 366 G HN 0.521 nan 8.290 nan 0.000 0.501 367 L N 0.927 122.165 121.223 0.025 0.000 2.350 367 L HA 0.785 5.127 4.340 0.003 0.000 0.275 367 L C 0.980 177.843 176.870 -0.012 0.000 1.099 367 L CA 0.255 55.092 54.840 -0.004 0.000 0.808 367 L CB 1.647 43.702 42.059 -0.007 0.000 1.149 367 L HN 0.474 nan 8.230 nan 0.000 0.442 368 T N -2.097 112.442 114.554 -0.025 0.000 2.864 368 T HA 0.362 4.714 4.350 0.003 0.000 0.299 368 T C 0.817 175.506 174.700 -0.017 0.000 1.166 368 T CA -1.022 61.065 62.100 -0.022 0.000 1.007 368 T CB 1.488 70.339 68.868 -0.029 0.000 1.219 368 T HN 0.682 nan 8.240 nan 0.000 0.506 369 R N 0.515 121.009 120.500 -0.011 0.000 2.170 369 R HA -0.027 4.314 4.340 0.003 0.000 0.242 369 R C 1.935 178.237 176.300 0.002 0.000 1.145 369 R CA 1.771 57.868 56.100 -0.004 0.000 0.984 369 R CB -1.157 29.142 30.300 -0.002 0.000 0.869 369 R HN 0.739 nan 8.270 nan 0.000 0.455 370 G N 1.428 110.225 108.800 -0.006 0.000 2.712 370 G HA2 0.089 4.050 3.960 0.003 0.000 0.212 370 G HA3 0.089 4.050 3.960 0.003 0.000 0.212 370 G C 0.461 175.386 174.900 0.042 0.000 1.142 370 G CA -0.236 44.870 45.100 0.009 0.000 0.789 370 G HN 0.080 nan 8.290 nan 0.000 0.535 371 V N 2.514 122.439 119.914 0.018 0.000 2.585 371 V HA 0.220 4.342 4.120 0.003 0.000 0.296 371 V C 0.130 176.350 176.094 0.210 0.000 1.035 371 V CA -0.419 61.950 62.300 0.115 0.000 1.084 371 V CB 0.524 32.363 31.823 0.027 0.000 0.953 371 V HN 0.607 nan 8.190 nan 0.000 0.483 372 N N 4.274 123.189 118.700 0.359 0.000 3.091 372 N HA 0.584 5.325 4.740 0.003 0.000 0.329 372 N C 0.804 176.312 175.510 -0.004 0.000 1.430 372 N CA -0.282 52.819 53.050 0.086 0.000 0.755 372 N CB 1.045 39.534 38.487 0.003 0.000 1.626 372 N HN 0.413 nan 8.380 nan 0.000 0.614 373 A N 0.250 123.025 122.820 -0.074 0.000 1.903 373 A HA -0.268 4.054 4.320 0.003 0.000 0.219 373 A C 1.573 179.062 177.584 -0.158 0.000 1.191 373 A CA 1.912 53.876 52.037 -0.121 0.000 0.638 373 A CB -1.143 17.754 19.000 -0.171 0.000 0.823 373 A HN 0.735 nan 8.150 nan 0.000 0.451 374 N N -0.708 117.862 118.700 -0.217 0.000 2.289 374 N HA -0.148 4.593 4.740 0.003 0.000 0.184 374 N C 1.456 176.808 175.510 -0.263 0.000 1.016 374 N CA 1.653 54.565 53.050 -0.230 0.000 0.872 374 N CB -0.662 37.704 38.487 -0.202 0.000 0.973 374 N HN 0.794 nan 8.380 nan 0.000 0.433 375 H N 0.979 120.026 119.070 -0.039 0.000 2.321 375 H HA 0.041 4.598 4.556 0.003 0.000 0.300 375 H C 2.165 177.484 175.328 -0.015 0.000 1.087 375 H CA 1.157 57.186 56.048 -0.032 0.000 1.319 375 H CB -0.089 29.657 29.762 -0.026 0.000 1.379 375 H HN 0.093 nan 8.280 nan 0.000 0.501 376 I N 0.316 120.941 120.570 0.093 0.000 2.127 376 I HA -0.294 3.878 4.170 0.003 0.000 0.241 376 I C 2.148 178.305 176.117 0.066 0.000 1.075 376 I CA 1.364 62.714 61.300 0.082 0.000 1.334 376 I CB -0.260 37.778 38.000 0.063 0.000 1.040 376 I HN 0.243 nan 8.210 nan 0.000 0.405 377 I N 0.369 120.939 120.570 0.000 0.000 2.127 377 I HA -0.358 3.813 4.170 0.003 0.000 0.241 377 I C 2.795 178.926 176.117 0.023 0.000 1.075 377 I CA 1.682 62.983 61.300 0.002 0.000 1.334 377 I CB -0.472 37.495 38.000 -0.055 0.000 1.040 377 I HN 0.256 nan 8.210 nan 0.000 0.405 378 R N 1.583 122.070 120.500 -0.022 0.000 2.159 378 R HA -0.189 4.153 4.340 0.003 0.000 0.237 378 R C 2.174 178.493 176.300 0.033 0.000 1.131 378 R CA 1.602 57.678 56.100 -0.041 0.000 0.982 378 R CB -0.314 29.899 30.300 -0.145 0.000 0.868 378 R HN 0.361 nan 8.270 nan 0.000 0.453 379 A N 0.255 123.127 122.820 0.085 0.000 1.969 379 A HA -0.071 4.250 4.320 0.003 0.000 0.218 379 A C 2.113 179.815 177.584 0.198 0.000 1.169 379 A CA 1.727 53.859 52.037 0.159 0.000 0.635 379 A CB -0.665 18.442 19.000 0.178 0.000 0.810 379 A HN 0.474 nan 8.150 nan 0.000 0.445 380 T N 0.663 115.321 114.554 0.174 0.000 2.701 380 T HA -0.072 4.280 4.350 0.003 0.000 0.263 380 T C 1.826 176.608 174.700 0.137 0.000 1.040 380 T CA 1.376 63.596 62.100 0.199 0.000 1.147 380 T CB -0.397 68.600 68.868 0.215 0.000 0.865 380 T HN 0.361 nan 8.240 nan 0.000 0.426 381 L N 0.883 122.156 121.223 0.084 0.000 2.042 381 L HA -0.155 4.186 4.340 0.003 0.000 0.210 381 L C 2.720 179.539 176.870 -0.085 0.000 1.076 381 L CA 1.602 56.462 54.840 0.035 0.000 0.749 381 L CB -0.726 41.396 42.059 0.105 0.000 0.893 381 L HN 0.405 nan 8.230 nan 0.000 0.432 382 E N 0.097 120.217 120.200 -0.133 0.000 2.110 382 E HA -0.197 4.155 4.350 0.003 0.000 0.193 382 E C 2.277 178.788 176.600 -0.149 0.000 0.988 382 E CA 1.518 57.701 56.400 -0.361 0.000 0.804 382 E CB -0.097 29.446 29.700 -0.262 0.000 0.745 382 E HN 0.581 nan 8.360 nan 0.000 0.458 383 S N 1.355 117.138 115.700 0.139 0.000 2.392 383 S HA -0.234 4.237 4.470 0.003 0.000 0.232 383 S C 2.056 176.630 174.600 -0.044 0.000 1.041 383 S CA 1.097 59.405 58.200 0.180 0.000 1.026 383 S CB -0.772 62.642 63.200 0.357 0.000 0.845 383 S HN 0.207 nan 8.310 nan 0.000 0.465 384 I N 2.837 123.400 120.570 -0.011 0.000 2.068 384 I HA -0.261 3.911 4.170 0.003 0.000 0.238 384 I C 3.119 179.207 176.117 -0.047 0.000 1.046 384 I CA 1.645 62.946 61.300 0.001 0.000 1.306 384 I CB -0.981 37.045 38.000 0.043 0.000 1.023 384 I HN 0.451 nan 8.210 nan 0.000 0.399 385 A N -0.257 122.489 122.820 -0.124 0.000 2.019 385 A HA -0.197 4.124 4.320 0.003 0.000 0.219 385 A C 2.114 179.553 177.584 -0.242 0.000 1.164 385 A CA 1.415 53.373 52.037 -0.132 0.000 0.644 385 A CB -0.857 18.099 19.000 -0.074 0.000 0.805 385 A HN 0.442 nan 8.150 nan 0.000 0.449 386 Y N -0.065 120.059 120.300 -0.295 0.000 2.163 386 Y HA -0.184 4.368 4.550 0.003 0.000 0.288 386 Y C 2.716 178.274 175.900 -0.570 0.000 1.136 386 Y CA 1.578 59.293 58.100 -0.641 0.000 1.147 386 Y CB -0.747 36.735 38.460 -1.630 0.000 0.987 386 Y HN 0.384 nan 8.280 nan 0.000 0.509 387 Q N -0.712 118.872 119.800 -0.361 0.000 2.096 387 Q HA -0.187 4.155 4.340 0.003 0.000 0.204 387 Q C 2.173 178.132 176.000 -0.068 0.000 0.982 387 Q CA 2.121 57.867 55.803 -0.096 0.000 0.850 387 Q CB -0.479 28.246 28.738 -0.022 0.000 0.901 387 Q HN 0.427 nan 8.270 nan 0.000 0.422 388 T N 0.627 115.126 114.554 -0.091 0.000 2.684 388 T HA -0.216 4.136 4.350 0.003 0.000 0.267 388 T C 1.724 176.373 174.700 -0.085 0.000 1.036 388 T CA 1.659 63.705 62.100 -0.091 0.000 1.148 388 T CB -0.226 68.623 68.868 -0.032 0.000 0.863 388 T HN 0.302 nan 8.240 nan 0.000 0.436 389 R N 0.847 121.292 120.500 -0.093 0.000 2.120 389 R HA -0.120 4.222 4.340 0.003 0.000 0.234 389 R C 1.827 178.100 176.300 -0.045 0.000 1.123 389 R CA 1.668 57.695 56.100 -0.121 0.000 0.975 389 R CB -0.236 29.918 30.300 -0.243 0.000 0.866 389 R HN 0.279 nan 8.270 nan 0.000 0.446 390 D N -0.011 120.431 120.400 0.071 0.000 2.097 390 D HA -0.154 4.487 4.640 0.003 0.000 0.195 390 D C 1.841 178.139 176.300 -0.003 0.000 0.989 390 D CA 1.209 55.294 54.000 0.142 0.000 0.827 390 D CB -0.285 40.613 40.800 0.164 0.000 0.966 390 D HN 0.112 nan 8.370 nan 0.000 0.456 391 V N 1.070 120.952 119.914 -0.052 0.000 2.407 391 V HA -0.171 3.951 4.120 0.003 0.000 0.248 391 V C 2.435 178.496 176.094 -0.055 0.000 1.055 391 V CA 1.041 63.294 62.300 -0.079 0.000 1.049 391 V CB -0.244 31.512 31.823 -0.112 0.000 0.662 391 V HN 0.151 nan 8.190 nan 0.000 0.455 392 L N -0.244 120.943 121.223 -0.060 0.000 2.056 392 L HA -0.164 4.178 4.340 0.003 0.000 0.207 392 L C 2.549 179.392 176.870 -0.045 0.000 1.078 392 L CA 1.995 56.801 54.840 -0.057 0.000 0.749 392 L CB -0.477 41.537 42.059 -0.074 0.000 0.901 392 L HN 0.386 nan 8.230 nan 0.000 0.433 393 E N 0.251 120.427 120.200 -0.039 0.000 2.118 393 E HA -0.254 4.098 4.350 0.003 0.000 0.195 393 E C 2.162 178.756 176.600 -0.010 0.000 0.992 393 E CA 1.089 57.475 56.400 -0.024 0.000 0.804 393 E CB -0.283 29.417 29.700 0.001 0.000 0.741 393 E HN 0.713 nan 8.360 nan 0.000 0.458 394 A N 1.655 124.469 122.820 -0.010 0.000 1.865 394 A HA -0.242 4.079 4.320 0.003 0.000 0.217 394 A C 2.219 179.805 177.584 0.002 0.000 1.191 394 A CA 1.865 53.901 52.037 -0.002 0.000 0.623 394 A CB -0.557 18.438 19.000 -0.008 0.000 0.826 394 A HN 0.217 nan 8.150 nan 0.000 0.444 395 M N -0.183 119.414 119.600 -0.005 0.000 2.144 395 M HA -0.257 4.224 4.480 0.003 0.000 0.260 395 M C 2.126 178.420 176.300 -0.010 0.000 1.067 395 M CA 2.125 57.423 55.300 -0.003 0.000 1.095 395 M CB -0.461 32.131 32.600 -0.013 0.000 1.365 395 M HN 0.556 nan 8.290 nan 0.000 0.406 396 Q N -0.831 118.957 119.800 -0.021 0.000 2.020 396 Q HA -0.068 4.274 4.340 0.003 0.000 0.198 396 Q C 2.238 178.229 176.000 -0.016 0.000 0.974 396 Q CA 1.526 57.312 55.803 -0.027 0.000 0.829 396 Q CB -0.461 28.252 28.738 -0.043 0.000 0.894 396 Q HN 0.697 nan 8.270 nan 0.000 0.433 397 A N 1.601 124.417 122.820 -0.008 0.000 1.917 397 A HA -0.281 4.041 4.320 0.003 0.000 0.219 397 A C 1.735 179.321 177.584 0.003 0.000 1.182 397 A CA 2.071 54.108 52.037 0.000 0.000 0.633 397 A CB -0.668 18.337 19.000 0.008 0.000 0.819 397 A HN 0.276 nan 8.150 nan 0.000 0.448 398 D N -0.394 120.009 120.400 0.005 0.000 2.097 398 D HA -0.102 4.539 4.640 0.003 0.000 0.195 398 D C 2.257 178.559 176.300 0.003 0.000 0.989 398 D CA 1.905 55.910 54.000 0.008 0.000 0.827 398 D CB -0.147 40.662 40.800 0.015 0.000 0.966 398 D HN 0.554 nan 8.370 nan 0.000 0.456 399 S N -1.377 114.323 115.700 -0.000 0.000 2.577 399 S HA 0.288 4.759 4.470 0.003 0.000 0.219 399 S C 1.730 176.326 174.600 -0.007 0.000 0.962 399 S CA 0.677 58.875 58.200 -0.003 0.000 0.921 399 S CB 0.412 63.610 63.200 -0.004 0.000 0.789 399 S HN 0.289 nan 8.310 nan 0.000 0.497 400 G N 1.345 110.140 108.800 -0.007 0.000 2.230 400 G HA2 -0.311 3.650 3.960 0.003 0.000 0.270 400 G HA3 -0.311 3.650 3.960 0.003 0.000 0.270 400 G C 0.123 175.012 174.900 -0.018 0.000 0.987 400 G CA 1.074 46.168 45.100 -0.010 0.000 0.664 400 G HN 0.651 nan 8.290 nan 0.000 0.539 401 I N -0.432 120.123 120.570 -0.026 0.000 2.488 401 I HA 0.449 4.621 4.170 0.003 0.000 0.299 401 I C 0.709 176.781 176.117 -0.074 0.000 0.984 401 I CA -0.973 60.302 61.300 -0.041 0.000 1.250 401 I CB 1.651 39.631 38.000 -0.034 0.000 1.389 401 I HN 0.095 nan 8.210 nan 0.000 0.488 402 R N 5.630 126.059 120.500 -0.119 0.000 2.275 402 R HA 0.473 4.815 4.340 0.003 0.000 0.326 402 R C -1.271 174.811 176.300 -0.364 0.000 0.973 402 R CA -0.661 55.313 56.100 -0.211 0.000 0.854 402 R CB 0.629 30.804 30.300 -0.209 0.000 1.156 402 R HN 0.497 nan 8.270 nan 0.000 0.487 403 L N 3.479 124.543 121.223 -0.266 0.000 2.461 403 L HA 0.055 4.396 4.340 0.003 0.000 0.272 403 L C 1.115 177.743 176.870 -0.403 0.000 1.197 403 L CA 0.488 55.187 54.840 -0.235 0.000 0.836 403 L CB 0.627 42.622 42.059 -0.107 0.000 1.105 403 L HN 0.720 nan 8.230 nan 0.000 0.477 404 H N 1.391 120.457 119.070 -0.007 0.000 2.855 404 H HA 0.533 5.091 4.556 0.003 0.000 0.259 404 H C -0.145 175.181 175.328 -0.004 0.000 0.972 404 H CA 0.591 56.635 56.048 -0.007 0.000 1.213 404 H CB 0.931 30.690 29.762 -0.005 0.000 1.451 404 H HN 0.600 nan 8.280 nan 0.000 0.484 405 A N 0.623 123.504 122.820 0.101 0.000 2.587 405 A HA 0.517 4.839 4.320 0.003 0.000 0.293 405 A C -1.795 175.812 177.584 0.038 0.000 1.087 405 A CA -0.595 51.482 52.037 0.067 0.000 0.692 405 A CB 1.657 20.697 19.000 0.067 0.000 1.291 405 A HN 0.074 nan 8.150 nan 0.000 0.407 406 L N 0.906 122.155 121.223 0.043 0.000 2.319 406 L HA 0.703 5.044 4.340 0.003 0.000 0.281 406 L C -0.012 176.894 176.870 0.059 0.000 1.005 406 L CA -0.311 54.552 54.840 0.039 0.000 0.828 406 L CB 1.227 43.308 42.059 0.036 0.000 1.227 406 L HN 0.771 nan 8.230 nan 0.000 0.415 407 R N 3.266 123.795 120.500 0.048 0.000 2.441 407 R HA 0.744 5.085 4.340 0.003 0.000 0.284 407 R C -0.874 175.472 176.300 0.077 0.000 1.070 407 R CA -0.105 56.031 56.100 0.060 0.000 1.047 407 R CB 0.963 31.289 30.300 0.042 0.000 1.016 407 R HN 0.550 nan 8.270 nan 0.000 0.477 408 V N -0.399 119.580 119.914 0.108 0.000 3.167 408 V HA 0.849 4.971 4.120 0.003 0.000 0.310 408 V C -1.290 174.893 176.094 0.149 0.000 1.207 408 V CA -0.635 61.758 62.300 0.154 0.000 1.059 408 V CB 2.309 34.289 31.823 0.263 0.000 1.079 408 V HN 1.017 nan 8.190 nan 0.000 0.446 409 D N -1.605 118.911 120.400 0.193 0.000 2.807 409 D HA 0.721 5.363 4.640 0.003 0.000 0.279 409 D C -0.342 176.083 176.300 0.208 0.000 1.247 409 D CA 0.287 54.383 54.000 0.161 0.000 0.749 409 D CB 0.990 41.849 40.800 0.098 0.000 1.264 409 D HN 2.077 nan 8.370 nan 0.000 0.421 410 G N -1.772 107.127 108.800 0.166 0.000 2.359 410 G HA2 0.453 4.415 3.960 0.003 0.000 0.303 410 G HA3 0.453 4.415 3.960 0.003 0.000 0.303 410 G C 0.429 175.418 174.900 0.148 0.000 1.293 410 G CA -0.070 45.139 45.100 0.182 0.000 0.964 410 G HN 1.196 nan 8.290 nan 0.000 0.531 411 G N -0.451 108.436 108.800 0.145 0.000 2.426 411 G HA2 0.406 4.368 3.960 0.003 0.000 0.214 411 G HA3 0.406 4.368 3.960 0.003 0.000 0.214 411 G C 1.976 176.932 174.900 0.092 0.000 1.156 411 G CA 2.012 47.177 45.100 0.108 0.000 0.802 411 G HN 1.831 nan 8.290 nan 0.000 0.534 412 A N 0.845 123.726 122.820 0.102 0.000 2.178 412 A HA 0.102 4.423 4.320 0.003 0.000 0.218 412 A C 2.412 179.969 177.584 -0.045 0.000 1.157 412 A CA 1.545 53.607 52.037 0.042 0.000 0.689 412 A CB -0.554 18.470 19.000 0.041 0.000 0.787 412 A HN 0.945 nan 8.150 nan 0.000 0.465 413 V N -3.260 116.643 119.914 -0.018 0.000 3.444 413 V HA 0.234 4.356 4.120 0.003 0.000 0.271 413 V C 1.709 177.791 176.094 -0.020 0.000 1.188 413 V CA 1.373 63.626 62.300 -0.079 0.000 1.168 413 V CB -0.965 30.852 31.823 -0.011 0.000 0.810 413 V HN 0.475 nan 8.190 nan 0.000 0.500 414 A N 0.554 123.390 122.820 0.027 0.000 2.251 414 A HA 0.167 4.488 4.320 0.003 0.000 0.209 414 A C 1.329 178.978 177.584 0.108 0.000 1.187 414 A CA 0.322 52.405 52.037 0.076 0.000 0.823 414 A CB -0.561 18.485 19.000 0.077 0.000 0.846 414 A HN 0.565 nan 8.150 nan 0.000 0.486 415 N N 1.322 120.047 118.700 0.042 0.000 2.555 415 N HA 0.039 4.781 4.740 0.003 0.000 0.244 415 N C 0.096 175.588 175.510 -0.030 0.000 1.114 415 N CA -0.211 52.869 53.050 0.050 0.000 0.963 415 N CB 0.048 38.552 38.487 0.028 0.000 1.276 415 N HN 0.234 nan 8.380 nan 0.000 0.510 416 N N 2.151 120.906 118.700 0.092 0.000 2.049 416 N HA -0.243 4.498 4.740 0.003 0.000 0.198 416 N C 1.374 176.885 175.510 0.001 0.000 1.030 416 N CA 1.177 54.305 53.050 0.130 0.000 0.870 416 N CB -0.469 38.182 38.487 0.275 0.000 1.045 416 N HN 0.548 nan 8.380 nan 0.000 0.434 417 F N 1.729 121.665 119.950 -0.024 0.000 2.043 417 F HA -0.194 4.334 4.527 0.002 0.000 0.297 417 F C 2.256 178.010 175.800 -0.078 0.000 1.121 417 F CA 1.126 59.106 58.000 -0.032 0.000 1.199 417 F CB -0.799 38.179 39.000 -0.036 0.000 0.968 417 F HN 0.019 nan 8.300 nan 0.000 0.478 418 L N 0.302 121.319 121.223 -0.343 0.000 2.046 418 L HA -0.227 4.115 4.340 0.003 0.000 0.208 418 L C 2.210 178.764 176.870 -0.526 0.000 1.077 418 L CA 1.846 56.398 54.840 -0.480 0.000 0.747 418 L CB -0.980 40.920 42.059 -0.264 0.000 0.896 418 L HN 0.204 nan 8.230 nan 0.000 0.432 419 M N -0.758 118.480 119.600 -0.604 0.000 2.082 419 M HA -0.275 4.206 4.480 0.003 0.000 0.258 419 M C 2.378 178.171 176.300 -0.844 0.000 1.071 419 M CA 2.287 57.059 55.300 -0.879 0.000 1.103 419 M CB -1.332 30.427 32.600 -1.401 0.000 1.307 419 M HN 0.481 nan 8.290 nan 0.000 0.409 420 Q N 0.122 119.450 119.800 -0.786 0.000 2.002 420 Q HA -0.197 4.144 4.340 0.003 0.000 0.204 420 Q C 1.966 177.782 176.000 -0.306 0.000 0.988 420 Q CA 2.023 57.618 55.803 -0.346 0.000 0.843 420 Q CB -0.783 27.917 28.738 -0.064 0.000 0.908 420 Q HN 0.400 nan 8.270 nan 0.000 0.420 421 F N 0.886 120.486 119.950 -0.583 0.000 2.147 421 F HA -0.291 4.237 4.527 0.002 0.000 0.301 421 F C 2.253 177.804 175.800 -0.415 0.000 1.084 421 F CA 2.190 59.854 58.000 -0.560 0.000 1.268 421 F CB -0.391 38.031 39.000 -0.963 0.000 1.009 421 F HN 0.307 nan 8.300 nan 0.000 0.486 422 Q N -0.029 119.616 119.800 -0.259 0.000 2.084 422 Q HA -0.182 4.159 4.340 0.003 0.000 0.202 422 Q C 2.459 178.304 176.000 -0.260 0.000 0.978 422 Q CA 2.145 57.810 55.803 -0.230 0.000 0.844 422 Q CB -0.627 27.991 28.738 -0.199 0.000 0.898 422 Q HN 0.415 nan 8.270 nan 0.000 0.426 423 S N -0.302 115.253 115.700 -0.241 0.000 2.348 423 S HA -0.178 4.294 4.470 0.003 0.000 0.221 423 S C 1.378 175.861 174.600 -0.195 0.000 1.033 423 S CA 1.537 59.645 58.200 -0.154 0.000 1.010 423 S CB -0.588 62.583 63.200 -0.048 0.000 0.891 423 S HN 0.528 nan 8.310 nan 0.000 0.442 424 D N 1.002 121.240 120.400 -0.270 0.000 2.106 424 D HA -0.107 4.534 4.640 0.003 0.000 0.191 424 D C 1.810 177.911 176.300 -0.332 0.000 0.997 424 D CA 1.202 55.033 54.000 -0.281 0.000 0.834 424 D CB -0.561 40.020 40.800 -0.366 0.000 0.956 424 D HN 0.450 nan 8.370 nan 0.000 0.448 425 I N 0.075 120.325 120.570 -0.534 0.000 2.700 425 I HA -0.166 4.006 4.170 0.003 0.000 0.261 425 I C 1.932 177.871 176.117 -0.297 0.000 1.219 425 I CA 0.719 61.738 61.300 -0.468 0.000 1.463 425 I CB 0.200 37.800 38.000 -0.665 0.000 1.092 425 I HN -0.030 nan 8.210 nan 0.000 0.452 426 L N -0.215 120.860 121.223 -0.246 0.000 2.316 426 L HA 0.297 4.638 4.340 0.003 0.000 0.207 426 L C 1.316 178.109 176.870 -0.128 0.000 1.070 426 L CA 0.602 55.333 54.840 -0.182 0.000 0.820 426 L CB -0.316 41.659 42.059 -0.140 0.000 0.992 426 L HN 0.310 nan 8.230 nan 0.000 0.466 427 G N 1.262 109.994 108.800 -0.114 0.000 2.368 427 G HA2 -0.199 3.762 3.960 0.003 0.000 0.290 427 G HA3 -0.199 3.762 3.960 0.003 0.000 0.290 427 G C -0.079 174.802 174.900 -0.030 0.000 1.098 427 G CA 0.296 45.355 45.100 -0.068 0.000 1.073 427 G HN 0.250 nan 8.290 nan 0.000 0.511 428 T N -0.728 113.808 114.554 -0.029 0.000 2.885 428 T HA 0.531 4.883 4.350 0.003 0.000 0.322 428 T C 0.331 175.041 174.700 0.017 0.000 1.387 428 T CA -0.909 61.197 62.100 0.010 0.000 1.041 428 T CB 1.367 70.232 68.868 -0.004 0.000 1.287 428 T HN 0.579 nan 8.240 nan 0.000 0.491 429 R N 0.592 121.118 120.500 0.045 0.000 2.679 429 R HA 0.644 4.986 4.340 0.003 0.000 0.269 429 R C -0.761 175.583 176.300 0.073 0.000 1.076 429 R CA -0.550 55.585 56.100 0.059 0.000 1.160 429 R CB 0.540 30.871 30.300 0.052 0.000 1.054 429 R HN 0.258 nan 8.270 nan 0.000 0.507 430 V N 2.420 122.407 119.914 0.121 0.000 2.443 430 V HA 0.147 4.269 4.120 0.003 0.000 0.293 430 V C -0.574 175.637 176.094 0.194 0.000 1.021 430 V CA -0.705 61.678 62.300 0.138 0.000 0.848 430 V CB 1.540 33.427 31.823 0.106 0.000 0.998 430 V HN 0.810 nan 8.190 nan 0.000 0.424 431 E N 5.434 125.715 120.200 0.136 0.000 2.109 431 E HA 0.491 4.843 4.350 0.003 0.000 0.278 431 E C -0.449 176.233 176.600 0.137 0.000 0.954 431 E CA -0.845 55.630 56.400 0.126 0.000 0.779 431 E CB 1.998 31.743 29.700 0.074 0.000 1.093 431 E HN 0.508 nan 8.360 nan 0.000 0.401 432 R N 4.466 125.069 120.500 0.172 0.000 2.229 432 R HA 0.290 4.632 4.340 0.003 0.000 0.332 432 R C -2.455 173.907 176.300 0.105 0.000 0.989 432 R CA -2.020 54.179 56.100 0.165 0.000 0.842 432 R CB 0.921 31.376 30.300 0.260 0.000 1.119 432 R HN 0.357 nan 8.270 nan 0.000 0.456 433 P HA -0.000 nan 4.420 nan 0.000 0.271 433 P C -0.192 177.141 177.300 0.055 0.000 1.216 433 P CA 0.091 63.225 63.100 0.058 0.000 0.776 433 P CB 0.896 32.626 31.700 0.051 0.000 0.881 434 E N 2.232 122.456 120.200 0.040 0.000 2.268 434 E HA -0.075 4.276 4.350 0.003 0.000 0.195 434 E C 0.113 176.734 176.600 0.036 0.000 0.995 434 E CA 0.516 56.937 56.400 0.036 0.000 0.836 434 E CB 0.079 29.794 29.700 0.026 0.000 0.763 434 E HN 0.166 nan 8.360 nan 0.000 0.491 435 V N 0.277 120.212 119.914 0.036 0.000 2.357 435 V HA 0.605 4.727 4.120 0.003 0.000 0.284 435 V C 0.836 176.952 176.094 0.037 0.000 1.018 435 V CA 0.304 62.624 62.300 0.034 0.000 0.841 435 V CB 1.081 32.922 31.823 0.030 0.000 0.991 435 V HN 0.283 nan 8.190 nan 0.000 0.437 436 R N 3.949 124.474 120.500 0.042 0.000 2.119 436 R HA 0.134 4.476 4.340 0.003 0.000 0.222 436 R C 1.397 177.725 176.300 0.048 0.000 1.088 436 R CA 1.386 57.517 56.100 0.053 0.000 0.984 436 R CB -0.669 nan 30.300 nan 0.000 0.884 436 R HN 0.846 nan 8.270 nan 0.000 0.447 437 E N 0.913 121.134 120.200 0.035 0.000 2.888 437 E HA 0.114 4.465 4.350 0.003 0.000 0.271 437 E C 0.872 177.475 176.600 0.004 0.000 1.527 437 E CA 0.028 56.444 56.400 0.026 0.000 1.700 437 E CB -0.524 29.191 29.700 0.025 0.000 1.410 437 E HN 0.295 nan 8.360 nan 0.000 0.445 438 V N -0.027 119.888 119.914 0.002 0.000 2.453 438 V HA -0.214 3.907 4.120 0.003 0.000 0.247 438 V C 1.987 178.054 176.094 -0.046 0.000 1.048 438 V CA 2.006 64.286 62.300 -0.033 0.000 1.049 438 V CB -0.254 31.564 31.823 -0.008 0.000 0.672 438 V HN 0.497 nan 8.190 nan 0.000 0.457 439 T N 0.480 115.029 114.554 -0.009 0.000 2.803 439 T HA -0.190 4.162 4.350 0.003 0.000 0.269 439 T C 1.999 176.684 174.700 -0.026 0.000 1.052 439 T CA 1.543 63.637 62.100 -0.009 0.000 1.136 439 T CB -0.334 68.540 68.868 0.011 0.000 0.864 439 T HN 0.580 nan 8.240 nan 0.000 0.467 440 A N 1.554 124.359 122.820 -0.026 0.000 1.832 440 A HA 0.029 4.350 4.320 0.003 0.000 0.214 440 A C 2.278 179.816 177.584 -0.077 0.000 1.200 440 A CA 1.119 53.141 52.037 -0.026 0.000 0.610 440 A CB -1.093 17.903 19.000 -0.006 0.000 0.842 440 A HN 0.425 nan 8.150 nan 0.000 0.444 441 L N -0.606 120.530 121.223 -0.144 0.000 2.082 441 L HA -0.332 4.009 4.340 0.003 0.000 0.223 441 L C 2.745 179.241 176.870 -0.623 0.000 1.086 441 L CA 1.670 56.295 54.840 -0.358 0.000 0.793 441 L CB -1.085 40.742 42.059 -0.386 0.000 0.896 441 L HN 0.593 nan 8.230 nan 0.000 0.441 442 G N -0.990 107.589 108.800 -0.368 0.000 2.545 442 G HA2 -0.340 3.621 3.960 0.003 0.000 0.217 442 G HA3 -0.340 3.621 3.960 0.003 0.000 0.217 442 G C 1.694 176.615 174.900 0.035 0.000 1.218 442 G CA 1.201 46.231 45.100 -0.117 0.000 0.787 442 G HN 0.552 nan 8.290 nan 0.000 0.571 443 A N 1.184 124.012 122.820 0.014 0.000 1.927 443 A HA 0.062 4.384 4.320 0.003 0.000 0.220 443 A C 2.867 180.543 177.584 0.153 0.000 1.185 443 A CA 2.912 54.986 52.037 0.061 0.000 0.639 443 A CB -1.036 17.985 19.000 0.036 0.000 0.820 443 A HN 1.074 nan 8.150 nan 0.000 0.451 444 A N -0.951 121.960 122.820 0.152 0.000 1.859 444 A HA -0.143 4.178 4.320 0.003 0.000 0.217 444 A C 2.108 180.141 177.584 0.749 0.000 1.198 444 A CA 1.837 54.088 52.037 0.356 0.000 0.629 444 A CB -0.988 18.235 19.000 0.372 0.000 0.830 444 A HN 0.569 nan 8.150 nan 0.000 0.446 445 Y N 0.148 120.702 120.300 0.424 0.000 2.053 445 Y HA -0.220 4.331 4.550 0.003 0.000 0.277 445 Y C 2.391 178.599 175.900 0.513 0.000 1.159 445 Y CA 0.978 59.305 58.100 0.379 0.000 1.125 445 Y CB -1.468 37.119 38.460 0.212 0.000 0.969 445 Y HN 0.214 nan 8.280 nan 0.000 0.492 446 L N -0.716 120.841 121.223 0.557 0.000 2.197 446 L HA -0.294 4.048 4.340 0.003 0.000 0.215 446 L C 2.521 179.554 176.870 0.271 0.000 1.095 446 L CA 1.229 56.221 54.840 0.254 0.000 0.764 446 L CB -0.887 41.175 42.059 0.005 0.000 0.897 446 L HN 0.220 nan 8.230 nan 0.000 0.436 447 A N 0.227 123.242 122.820 0.326 0.000 1.844 447 A HA 0.057 4.378 4.320 0.003 0.000 0.212 447 A C 2.414 180.148 177.584 0.251 0.000 1.221 447 A CA 1.114 53.294 52.037 0.239 0.000 0.607 447 A CB -1.321 17.788 19.000 0.182 0.000 0.878 447 A HN 0.352 nan 8.150 nan 0.000 0.451 448 G N 0.303 109.313 108.800 0.350 0.000 2.672 448 G HA2 -0.291 3.670 3.960 0.003 0.000 0.218 448 G HA3 -0.291 3.670 3.960 0.003 0.000 0.218 448 G C 1.535 176.689 174.900 0.424 0.000 1.238 448 G CA 1.279 46.511 45.100 0.220 0.000 0.791 448 G HN 0.378 nan 8.290 nan 0.000 0.606 449 L N 0.699 122.304 121.223 0.636 0.000 2.034 449 L HA -0.276 4.065 4.340 0.003 0.000 0.217 449 L C 3.348 180.365 176.870 0.245 0.000 1.077 449 L CA 1.782 56.871 54.840 0.415 0.000 0.769 449 L CB -0.723 41.552 42.059 0.359 0.000 0.890 449 L HN 0.391 nan 8.230 nan 0.000 0.435 450 A N -1.509 121.438 122.820 0.212 0.000 2.172 450 A HA -0.043 4.279 4.320 0.003 0.000 0.216 450 A C 1.925 179.560 177.584 0.085 0.000 1.154 450 A CA 0.985 53.090 52.037 0.115 0.000 0.701 450 A CB -0.179 18.865 19.000 0.073 0.000 0.789 450 A HN 0.277 nan 8.150 nan 0.000 0.465 451 V N -1.242 118.744 119.914 0.119 0.000 3.319 451 V HA 0.351 4.472 4.120 0.003 0.000 0.317 451 V C 1.546 177.697 176.094 0.094 0.000 1.411 451 V CA 0.809 63.162 62.300 0.089 0.000 1.112 451 V CB -0.316 31.555 31.823 0.081 0.000 1.031 451 V HN 0.948 nan 8.190 nan 0.000 0.448 452 G N 0.339 109.204 108.800 0.110 0.000 2.175 452 G HA2 -0.412 3.549 3.960 0.003 0.000 0.265 452 G HA3 -0.412 3.549 3.960 0.003 0.000 0.265 452 G C 0.781 175.712 174.900 0.052 0.000 0.979 452 G CA 0.826 45.972 45.100 0.078 0.000 0.663 452 G HN 0.536 nan 8.290 nan 0.000 0.533 453 F N -0.673 119.231 119.950 -0.076 0.000 2.269 453 F HA 0.147 4.675 4.527 0.003 0.000 0.301 453 F C 1.997 177.629 175.800 -0.280 0.000 1.082 453 F CA 2.247 60.081 58.000 -0.276 0.000 1.360 453 F CB 0.009 38.679 39.000 -0.551 0.000 1.041 453 F HN 0.350 nan 8.300 nan 0.000 0.512 454 W N -2.092 119.290 121.300 0.137 0.000 3.336 454 W HA 0.179 4.840 4.660 0.003 0.000 0.221 454 W C 2.034 178.561 176.519 0.013 0.000 1.086 454 W CA 1.316 58.684 57.345 0.039 0.000 1.457 454 W CB -0.682 28.785 29.460 0.011 0.000 0.756 454 W HN 0.039 nan 8.180 nan 0.000 0.783 455 Q N 0.810 120.760 119.800 0.250 0.000 3.147 455 Q HA -0.361 3.980 4.340 0.003 0.000 0.202 455 Q C 0.222 176.289 176.000 0.113 0.000 2.797 455 Q CA 2.128 58.017 55.803 0.143 0.000 0.245 455 Q CB -1.889 26.905 28.738 0.093 0.000 0.196 455 Q HN 0.496 nan 8.270 nan 0.000 0.449 456 N N -0.809 117.944 118.700 0.088 0.000 2.249 456 N HA 0.673 5.415 4.740 0.003 0.000 0.296 456 N C 0.873 176.334 175.510 -0.082 0.000 1.051 456 N CA -0.028 53.031 53.050 0.015 0.000 0.815 456 N CB 1.233 39.723 38.487 0.004 0.000 1.487 456 N HN 0.411 nan 8.380 nan 0.000 0.475 457 L N 1.539 122.694 121.223 -0.114 0.000 2.129 457 L HA -0.205 4.137 4.340 0.003 0.000 0.212 457 L C 0.911 177.641 176.870 -0.234 0.000 1.087 457 L CA 1.398 56.094 54.840 -0.241 0.000 0.757 457 L CB -0.142 41.807 42.059 -0.184 0.000 0.896 457 L HN 0.695 nan 8.230 nan 0.000 0.434 458 D N 0.083 120.401 120.400 -0.137 0.000 2.178 458 D HA -0.186 4.455 4.640 0.003 0.000 0.201 458 D C 2.172 178.400 176.300 -0.120 0.000 0.980 458 D CA 1.308 55.241 54.000 -0.112 0.000 0.842 458 D CB -0.202 40.560 40.800 -0.065 0.000 0.948 458 D HN 0.485 nan 8.370 nan 0.000 0.472 459 E N 1.096 121.223 120.200 -0.122 0.000 2.284 459 E HA -0.146 4.205 4.350 0.003 0.000 0.200 459 E C 2.059 178.556 176.600 -0.172 0.000 1.008 459 E CA 1.289 57.627 56.400 -0.103 0.000 0.829 459 E CB -1.003 28.680 29.700 -0.027 0.000 0.744 459 E HN 0.540 nan 8.360 nan 0.000 0.491 460 L N -2.910 118.150 121.223 -0.271 0.000 2.906 460 L HA 0.438 4.780 4.340 0.003 0.000 0.255 460 L C 2.068 178.816 176.870 -0.203 0.000 1.166 460 L CA 0.358 55.015 54.840 -0.305 0.000 0.977 460 L CB -0.209 41.504 42.059 -0.577 0.000 1.313 460 L HN 0.193 nan 8.230 nan 0.000 0.549 461 Q N 1.260 120.969 119.800 -0.151 0.000 3.141 461 Q HA 0.485 4.827 4.340 0.003 0.000 0.304 461 Q C 0.914 176.871 176.000 -0.071 0.000 1.305 461 Q CA 0.991 56.732 55.803 -0.104 0.000 0.929 461 Q CB -0.911 27.775 28.738 -0.087 0.000 1.701 461 Q HN 0.706 nan 8.270 nan 0.000 0.483 462 E N -1.066 119.092 120.200 -0.070 0.000 2.756 462 E HA 0.220 4.571 4.350 0.003 0.000 0.218 462 E C 1.823 178.408 176.600 -0.026 0.000 1.042 462 E CA 0.850 57.225 56.400 -0.042 0.000 1.713 462 E CB -0.919 nan 29.700 nan 0.000 2.443 462 E HN 0.794 nan 8.360 nan 0.000 1.080 463 K N 0.635 121.017 120.400 -0.030 0.000 2.442 463 K HA 0.583 4.905 4.320 0.003 0.000 0.198 463 K C 1.764 178.370 176.600 0.010 0.000 1.042 463 K CA 1.195 57.484 56.287 0.004 0.000 0.958 463 K CB -0.604 31.912 32.500 0.027 0.000 0.766 463 K HN 1.101 nan 8.250 nan 0.000 0.474 464 A N 1.364 124.181 122.820 -0.005 0.000 3.117 464 A HA 0.482 4.803 4.320 0.003 0.000 0.255 464 A C 0.246 177.830 177.584 -0.001 0.000 1.583 464 A CA -0.350 51.685 52.037 -0.003 0.000 1.234 464 A CB -0.927 18.067 19.000 -0.009 0.000 1.076 464 A HN 0.221 nan 8.150 nan 0.000 0.653 465 V N 0.479 120.396 119.914 0.005 0.000 2.740 465 V HA 0.100 4.222 4.120 0.003 0.000 0.303 465 V C 0.508 176.608 176.094 0.011 0.000 1.054 465 V CA 0.146 62.450 62.300 0.006 0.000 1.106 465 V CB 0.561 32.390 31.823 0.010 0.000 0.957 465 V HN 0.532 nan 8.190 nan 0.000 0.486 466 I N 3.041 123.616 120.570 0.007 0.000 2.353 466 I HA 0.230 4.401 4.170 0.003 0.000 0.293 466 I C 1.285 177.406 176.117 0.005 0.000 0.992 466 I CA 0.169 61.477 61.300 0.012 0.000 1.268 466 I CB 1.434 39.442 38.000 0.013 0.000 1.387 466 I HN 0.787 nan 8.210 nan 0.000 0.478 467 E N 5.940 126.148 120.200 0.013 0.000 2.251 467 E HA 0.050 4.401 4.350 0.003 0.000 0.194 467 E C 0.276 176.860 176.600 -0.026 0.000 0.964 467 E CA 0.378 56.781 56.400 0.004 0.000 0.868 467 E CB 0.645 30.360 29.700 0.026 0.000 0.828 467 E HN 0.605 nan 8.360 nan 0.000 0.481 468 R N -0.035 120.450 120.500 -0.025 0.000 2.634 468 R HA 0.241 4.582 4.340 0.003 0.000 0.263 468 R C -1.868 174.365 176.300 -0.113 0.000 1.060 468 R CA -0.499 55.527 56.100 -0.123 0.000 0.898 468 R CB 1.198 31.362 30.300 -0.227 0.000 1.253 468 R HN -0.165 nan 8.270 nan 0.000 0.461 469 E N 3.277 123.339 120.200 -0.230 0.000 2.176 469 E HA 0.363 4.714 4.350 0.003 0.000 0.267 469 E C -1.248 175.169 176.600 -0.305 0.000 0.893 469 E CA -0.687 55.624 56.400 -0.149 0.000 0.761 469 E CB 1.126 30.785 29.700 -0.068 0.000 1.133 469 E HN 0.382 nan 8.360 nan 0.000 0.409 470 F N 1.726 121.667 119.950 -0.014 0.000 2.420 470 F HA 0.548 5.077 4.527 0.003 0.000 0.342 470 F C 1.006 176.789 175.800 -0.030 0.000 1.113 470 F CA -0.323 57.662 58.000 -0.025 0.000 1.059 470 F CB 1.245 40.221 39.000 -0.039 0.000 1.128 470 F HN 0.382 nan 8.300 nan 0.000 0.475 471 R N 2.779 123.344 120.500 0.109 0.000 2.803 471 R HA 0.732 5.074 4.340 0.003 0.000 0.276 471 R C -3.089 173.234 176.300 0.037 0.000 0.978 471 R CA -2.353 53.778 56.100 0.052 0.000 0.939 471 R CB 0.028 30.335 30.300 0.012 0.000 1.179 471 R HN 0.368 nan 8.270 nan 0.000 0.472 472 P HA 0.123 nan 4.420 nan 0.000 0.260 472 P C 0.252 177.546 177.300 -0.011 0.000 1.207 472 P CA 0.400 63.489 63.100 -0.018 0.000 0.780 472 P CB 0.639 32.321 31.700 -0.031 0.000 0.789 473 G N 3.551 112.344 108.800 -0.012 0.000 2.611 473 G HA2 0.151 4.113 3.960 0.003 0.000 0.273 473 G HA3 0.151 4.113 3.960 0.003 0.000 0.273 473 G C 1.279 176.176 174.900 -0.005 0.000 1.305 473 G CA -0.644 44.457 45.100 0.001 0.000 1.010 473 G HN 0.530 nan 8.290 nan 0.000 0.509 474 I N -1.793 118.781 120.570 0.006 0.000 2.493 474 I HA -0.061 4.111 4.170 0.003 0.000 0.254 474 I C 1.546 177.667 176.117 0.006 0.000 1.160 474 I CA 1.580 62.884 61.300 0.006 0.000 1.445 474 I CB -0.935 37.072 38.000 0.011 0.000 1.086 474 I HN 0.320 nan 8.210 nan 0.000 0.433 475 E N 1.339 121.544 120.200 0.009 0.000 2.463 475 E HA -0.141 4.211 4.350 0.003 0.000 0.201 475 E C 1.983 178.575 176.600 -0.014 0.000 1.045 475 E CA 1.158 57.566 56.400 0.013 0.000 0.872 475 E CB -1.049 28.672 29.700 0.035 0.000 0.797 475 E HN 0.552 nan 8.360 nan 0.000 0.538 476 T N -0.409 114.124 114.554 -0.035 0.000 3.077 476 T HA -0.108 4.243 4.350 0.003 0.000 0.269 476 T C 1.419 176.106 174.700 -0.023 0.000 1.146 476 T CA 1.606 63.673 62.100 -0.056 0.000 1.091 476 T CB -0.357 68.471 68.868 -0.066 0.000 0.892 476 T HN 0.394 nan 8.240 nan 0.000 0.533 477 T N -0.353 114.201 114.554 0.000 0.000 3.043 477 T HA 0.104 4.455 4.350 0.003 0.000 0.263 477 T C 1.595 176.319 174.700 0.039 0.000 1.094 477 T CA 0.367 62.476 62.100 0.015 0.000 1.127 477 T CB 0.011 68.887 68.868 0.013 0.000 0.905 477 T HN 0.429 nan 8.240 nan 0.000 0.490 478 E N 1.892 122.125 120.200 0.055 0.000 2.371 478 E HA -0.029 4.323 4.350 0.003 0.000 0.194 478 E C 2.419 179.121 176.600 0.170 0.000 1.012 478 E CA 0.178 56.647 56.400 0.115 0.000 0.860 478 E CB -0.288 29.487 29.700 0.125 0.000 0.811 478 E HN 0.697 nan 8.360 nan 0.000 0.502 479 R N 2.107 122.665 120.500 0.095 0.000 2.159 479 R HA -0.222 4.120 4.340 0.003 0.000 0.252 479 R C 1.478 177.894 176.300 0.194 0.000 1.144 479 R CA 2.081 58.238 56.100 0.096 0.000 0.961 479 R CB -0.900 29.385 30.300 -0.024 0.000 0.877 479 R HN 0.128 nan 8.270 nan 0.000 0.444 480 N N 0.022 118.830 118.700 0.180 0.000 2.223 480 N HA -0.225 4.517 4.740 0.003 0.000 0.185 480 N C 1.757 177.457 175.510 0.316 0.000 1.016 480 N CA 1.559 54.750 53.050 0.236 0.000 0.863 480 N CB -0.684 37.912 38.487 0.182 0.000 0.983 480 N HN 0.350 nan 8.380 nan 0.000 0.429 481 Y N 2.851 123.243 120.300 0.153 0.000 2.092 481 Y HA -0.043 4.508 4.550 0.002 0.000 0.282 481 Y C 2.333 178.360 175.900 0.211 0.000 1.126 481 Y CA 1.339 59.528 58.100 0.148 0.000 1.111 481 Y CB -0.325 38.210 38.460 0.124 0.000 0.987 481 Y HN -0.108 nan 8.280 nan 0.000 0.489 482 R N -1.024 119.649 120.500 0.289 0.000 2.185 482 R HA -0.271 4.071 4.340 0.003 0.000 0.247 482 R C 2.054 178.557 176.300 0.338 0.000 1.159 482 R CA 1.896 58.179 56.100 0.306 0.000 0.988 482 R CB -1.242 29.346 30.300 0.480 0.000 0.871 482 R HN 0.524 nan 8.270 nan 0.000 0.458 483 Y N 0.902 121.309 120.300 0.178 0.000 2.490 483 Y HA 0.145 4.696 4.550 0.003 0.000 0.285 483 Y C 2.199 178.109 175.900 0.016 0.000 1.117 483 Y CA 0.390 58.560 58.100 0.117 0.000 1.262 483 Y CB -0.014 38.557 38.460 0.185 0.000 1.043 483 Y HN 0.019 nan 8.280 nan 0.000 0.553 484 A N -0.051 122.783 122.820 0.023 0.000 2.066 484 A HA 0.029 4.350 4.320 0.003 0.000 0.218 484 A C 2.403 179.824 177.584 -0.271 0.000 1.157 484 A CA 1.253 53.212 52.037 -0.131 0.000 0.670 484 A CB -1.450 17.538 19.000 -0.019 0.000 0.804 484 A HN 0.547 nan 8.150 nan 0.000 0.453 485 G N -0.624 108.028 108.800 -0.247 0.000 2.552 485 G HA2 -0.320 3.642 3.960 0.003 0.000 0.216 485 G HA3 -0.320 3.642 3.960 0.003 0.000 0.216 485 G C 1.477 175.807 174.900 -0.950 0.000 1.240 485 G CA 1.007 45.920 45.100 -0.312 0.000 0.796 485 G HN 0.680 nan 8.290 nan 0.000 0.568 486 W N 1.747 122.193 121.300 -1.423 0.000 2.277 486 W HA -0.224 4.438 4.660 0.003 0.000 0.327 486 W C 2.319 178.303 176.519 -0.891 0.000 1.284 486 W CA 2.275 58.801 57.345 -1.364 0.000 1.277 486 W CB -0.207 28.475 29.460 -1.297 0.000 1.141 486 W HN 0.213 nan 8.180 nan 0.000 0.482 487 K N 0.072 120.010 120.400 -0.771 0.000 2.103 487 K HA -0.240 4.082 4.320 0.003 0.000 0.207 487 K C 2.188 178.398 176.600 -0.650 0.000 1.048 487 K CA 1.792 57.658 56.287 -0.702 0.000 0.930 487 K CB -0.537 31.686 32.500 -0.463 0.000 0.716 487 K HN 0.199 nan 8.250 nan 0.000 0.444 488 K N 1.296 121.341 120.400 -0.592 0.000 2.031 488 K HA -0.081 4.241 4.320 0.003 0.000 0.205 488 K C 2.164 178.343 176.600 -0.702 0.000 1.049 488 K CA 1.200 57.180 56.287 -0.512 0.000 0.939 488 K CB -0.114 32.160 32.500 -0.377 0.000 0.717 488 K HN 0.036 nan 8.250 nan 0.000 0.438 489 A N 1.548 123.802 122.820 -0.943 0.000 1.873 489 A HA -0.150 4.172 4.320 0.003 0.000 0.218 489 A C 2.389 179.340 177.584 -1.055 0.000 1.193 489 A CA 1.990 53.260 52.037 -1.279 0.000 0.629 489 A CB -0.987 17.308 19.000 -1.176 0.000 0.826 489 A HN 0.180 nan 8.150 nan 0.000 0.447 490 V N 0.474 119.727 119.914 -1.102 0.000 2.231 490 V HA -0.333 3.788 4.120 0.003 0.000 0.248 490 V C 2.576 178.291 176.094 -0.632 0.000 1.054 490 V CA 2.588 64.302 62.300 -0.977 0.000 1.015 490 V CB -0.652 30.429 31.823 -1.237 0.000 0.638 490 V HN 0.766 nan 8.190 nan 0.000 0.444 491 K N -0.468 119.601 120.400 -0.551 0.000 2.442 491 K HA -0.215 4.106 4.320 0.003 0.000 0.200 491 K C 2.074 178.532 176.600 -0.238 0.000 1.045 491 K CA 1.541 57.625 56.287 -0.337 0.000 0.937 491 K CB -0.089 32.251 32.500 -0.267 0.000 0.757 491 K HN 0.394 nan 8.250 nan 0.000 0.474 492 R N -1.204 119.128 120.500 -0.279 0.000 2.265 492 R HA 0.138 4.479 4.340 0.003 0.000 0.194 492 R C 1.863 178.214 176.300 0.085 0.000 0.931 492 R CA 0.586 56.642 56.100 -0.073 0.000 1.032 492 R CB 0.331 30.591 30.300 -0.066 0.000 0.980 492 R HN 0.145 nan 8.270 nan 0.000 0.497 493 A N 0.553 123.380 122.820 0.012 0.000 2.132 493 A HA 0.117 4.439 4.320 0.003 0.000 0.213 493 A C 0.958 178.542 177.584 -0.000 0.000 1.154 493 A CA 0.055 52.082 52.037 -0.017 0.000 0.753 493 A CB -0.039 18.898 19.000 -0.106 0.000 0.826 493 A HN 0.131 nan 8.150 nan 0.000 0.469 494 M N -1.076 118.504 119.600 -0.033 0.000 2.252 494 M HA 0.279 4.761 4.480 0.003 0.000 0.321 494 M C 1.128 177.515 176.300 0.145 0.000 1.070 494 M CA 1.039 56.355 55.300 0.026 0.000 1.143 494 M CB 0.258 32.842 32.600 -0.026 0.000 1.498 494 M HN 0.844 nan 8.290 nan 0.000 0.445 495 A N 2.191 125.132 122.820 0.203 0.000 2.826 495 A HA -0.192 4.130 4.320 0.003 0.000 0.274 495 A C 0.983 178.699 177.584 0.220 0.000 1.443 495 A CA 1.313 53.478 52.037 0.213 0.000 0.833 495 A CB -2.477 16.595 19.000 0.121 0.000 1.023 495 A HN 1.125 nan 8.150 nan 0.000 0.600 496 W N -0.112 121.225 121.300 0.062 0.000 2.378 496 W HA 0.011 4.672 4.660 0.002 0.000 0.313 496 W C 0.962 177.508 176.519 0.044 0.000 1.197 496 W CA 1.706 59.065 57.345 0.024 0.000 1.304 496 W CB -0.055 29.397 29.460 -0.013 0.000 1.148 496 W HN 0.627 nan 8.180 nan 0.000 0.494 497 E N 1.068 121.384 120.200 0.194 0.000 2.397 497 E HA 0.040 4.391 4.350 0.003 0.000 0.254 497 E C -0.912 175.665 176.600 -0.039 0.000 1.231 497 E CA 0.500 56.932 56.400 0.052 0.000 0.954 497 E CB 0.831 30.689 29.700 0.262 0.000 1.024 497 E HN 0.024 nan 8.360 nan 0.000 0.481 498 E N -1.183 119.000 120.200 -0.028 0.000 2.393 498 E HA 0.441 4.793 4.350 0.003 0.000 0.265 498 E C -1.250 175.418 176.600 0.112 0.000 0.941 498 E CA -0.680 55.696 56.400 -0.040 0.000 0.801 498 E CB 1.534 31.156 29.700 -0.130 0.000 1.313 498 E HN 0.634 nan 8.360 nan 0.000 0.435 499 H N 0.000 118.961 119.070 -0.182 0.000 2.539 499 H HA 0.000 4.558 4.556 0.003 0.000 0.296 499 H CA 0.000 56.002 56.048 -0.077 0.000 1.023 499 H CB 0.000 29.729 29.762 -0.055 0.000 1.292 499 H HN 0.000 nan 8.280 nan 0.000 0.496