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 1dg3_1_A DATA FIRST_RESID 6 DATA SEQUENCE HMTGPMCLIE NTNGRLMANP EALKILSAIT QPMVVVAIVG LYRTGKSYLM DATA SEQUENCE NKLAGKKXXX XXXXXXXXHT KGIWMWCVPH PKKPGHILVL LDTEGLGDVE DATA SEQUENCE KGDNQNDSWI FALAVLLSST FVYNSIGTIN QQAMDQLYYV TELTHRIRSK DATA SEQUENCE SXXXXXXXXX XDSADFVSFF PDFVWTLRDF SLDLXXXXQP LTPDEYLTYS DATA SEQUENCE LKLKKGTSQK DETFNLPRLC IRKFFPKKKC FVFDRPVHXX XXXXXXXXXX DATA SEQUENCE XELDPEFVQQ VADFCSYIFS NSKTKTLSGG IQVNGPRLES LVLTYVNAIS DATA SEQUENCE SGDLPCMENA VLALAQIENS AAVQKAIAHY EQQMGQKVQL PTESLQELLD DATA SEQUENCE LHRDSEREAI EVFIRSSFKD VDHLFQKELA AQLEKKRDDF CKQNQEASSD DATA SEQUENCE RCSGLLQVIF SPLEEEVKAG IYSKPGGYRL FVQKLQDLKK KYYEEPRKGI DATA SEQUENCE QAEEILQTYL KSKESMTDAI LQTDQTLTEK EKEIEVERVK AESAQASAKM DATA SEQUENCE LHEMQRKNEQ MMEQKERSYQ EHLKQLTEKM ENDRVQLLKE QERTLALKLQ DATA SEQUENCE EQEQLLKEGF QKESRIMKNE IQDLQTKM 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.381 175.328 0.089 0.000 0.993 6 H CA 0.000 56.084 56.048 0.060 0.000 1.023 6 H CB 0.000 29.798 29.762 0.059 0.000 1.292 7 M N 2.412 122.090 119.600 0.130 0.000 2.143 7 M HA 0.080 4.563 4.480 0.005 0.000 0.348 7 M C 1.158 177.599 176.300 0.235 0.000 1.375 7 M CA 0.060 55.437 55.300 0.127 0.000 1.124 7 M CB 1.185 33.861 32.600 0.125 0.000 1.669 7 M HN 0.659 nan 8.290 nan 0.000 0.469 8 T N -0.107 114.532 114.554 0.141 0.000 2.867 8 T HA 0.160 4.513 4.350 0.005 0.000 0.268 8 T C 0.844 175.606 174.700 0.104 0.000 1.057 8 T CA 0.797 62.980 62.100 0.139 0.000 1.136 8 T CB 0.003 68.911 68.868 0.067 0.000 0.874 8 T HN 0.807 nan 8.240 nan 0.000 0.466 9 G N 0.644 109.359 108.800 -0.141 0.000 2.550 9 G HA2 0.558 4.521 3.960 0.005 0.000 0.293 9 G HA3 0.558 4.521 3.960 0.005 0.000 0.293 9 G C -3.359 170.931 174.900 -1.017 0.000 1.402 9 G CA -1.418 43.216 45.100 -0.777 0.000 0.784 9 G HN -0.038 nan 8.290 nan 0.000 0.482 10 P HA 0.320 nan 4.420 nan 0.000 0.268 10 P C -0.342 176.973 177.300 0.025 0.000 1.208 10 P CA 0.097 62.925 63.100 -0.453 0.000 0.777 10 P CB 0.675 32.217 31.700 -0.263 0.000 0.875 11 M N 2.449 122.108 119.600 0.098 0.000 2.446 11 M HA 0.355 4.839 4.480 0.005 0.000 0.294 11 M C -1.061 174.962 176.300 -0.462 0.000 1.158 11 M CA -0.988 54.250 55.300 -0.105 0.000 0.899 11 M CB 1.631 34.156 32.600 -0.125 0.000 1.687 11 M HN 0.325 nan 8.290 nan 0.000 0.455 12 C N 4.700 123.271 119.300 -1.215 0.000 2.648 12 C HA 0.213 4.676 4.460 0.005 0.000 0.415 12 C C 1.201 175.822 174.990 -0.615 0.000 1.366 12 C CA -0.325 57.833 59.018 -1.432 0.000 1.756 12 C CB -0.250 26.581 27.740 -1.516 0.000 2.549 12 C HN 0.941 nan 8.230 nan 0.000 0.597 13 L N 6.635 127.606 121.223 -0.419 0.000 2.349 13 L HA 0.556 4.900 4.340 0.005 0.000 0.200 13 L C 0.390 177.153 176.870 -0.178 0.000 1.064 13 L CA 1.436 56.145 54.840 -0.218 0.000 0.821 13 L CB -0.068 41.922 42.059 -0.114 0.000 1.027 13 L HN 0.671 nan 8.230 nan 0.000 0.476 14 I N 1.249 121.720 120.570 -0.165 0.000 2.411 14 I HA 0.268 4.441 4.170 0.005 0.000 0.284 14 I C -0.474 175.571 176.117 -0.121 0.000 1.012 14 I CA -0.364 60.872 61.300 -0.107 0.000 1.119 14 I CB 1.623 39.597 38.000 -0.044 0.000 1.261 14 I HN 0.159 nan 8.210 nan 0.000 0.448 15 E N 5.594 125.721 120.200 -0.122 0.000 2.301 15 E HA 0.181 4.534 4.350 0.005 0.000 0.275 15 E C -0.686 175.901 176.600 -0.022 0.000 1.030 15 E CA -0.473 55.870 56.400 -0.095 0.000 0.852 15 E CB 1.081 30.717 29.700 -0.105 0.000 1.060 15 E HN 0.495 nan 8.360 nan 0.000 0.401 16 N N 2.677 121.389 118.700 0.021 0.000 2.626 16 N HA 0.239 4.982 4.740 0.005 0.000 0.249 16 N C -2.023 173.524 175.510 0.062 0.000 1.021 16 N CA -0.316 52.767 53.050 0.055 0.000 0.886 16 N CB 1.533 40.072 38.487 0.087 0.000 1.149 16 N HN 0.267 nan 8.380 nan 0.000 0.517 17 T N 2.546 117.131 114.554 0.050 0.000 2.937 17 T HA 0.316 4.669 4.350 0.005 0.000 0.297 17 T C -0.273 174.457 174.700 0.050 0.000 0.991 17 T CA -0.602 61.529 62.100 0.051 0.000 0.990 17 T CB 0.456 69.348 68.868 0.039 0.000 0.991 17 T HN 0.592 nan 8.240 nan 0.000 0.440 18 N N 2.044 120.778 118.700 0.056 0.000 2.714 18 N HA -0.213 4.530 4.740 0.005 0.000 0.252 18 N C 1.095 176.640 175.510 0.058 0.000 1.014 18 N CA 1.345 54.426 53.050 0.053 0.000 0.735 18 N CB -0.946 37.566 38.487 0.042 0.000 0.924 18 N HN 1.226 nan 8.380 nan 0.000 0.540 19 G N -1.640 107.204 108.800 0.073 0.000 2.175 19 G HA2 -0.344 3.619 3.960 0.005 0.000 0.244 19 G HA3 -0.344 3.619 3.960 0.005 0.000 0.244 19 G C 0.031 174.980 174.900 0.081 0.000 0.982 19 G CA 0.391 45.544 45.100 0.087 0.000 0.641 19 G HN 0.553 nan 8.290 nan 0.000 0.527 20 R N -0.520 120.015 120.500 0.058 0.000 2.711 20 R HA 0.768 5.111 4.340 0.005 0.000 0.284 20 R C -0.311 176.003 176.300 0.023 0.000 0.968 20 R CA -0.847 55.274 56.100 0.035 0.000 0.924 20 R CB 1.672 31.984 30.300 0.019 0.000 1.162 20 R HN 0.136 nan 8.270 nan 0.000 0.465 21 L N 3.590 124.810 121.223 -0.004 0.000 2.265 21 L HA 0.491 4.834 4.340 0.005 0.000 0.289 21 L C -0.535 176.312 176.870 -0.039 0.000 1.033 21 L CA -0.281 54.546 54.840 -0.022 0.000 0.814 21 L CB 0.997 43.021 42.059 -0.058 0.000 1.203 21 L HN 0.490 nan 8.230 nan 0.000 0.423 22 M N 3.475 123.050 119.600 -0.040 0.000 2.190 22 M HA 0.494 4.977 4.480 0.005 0.000 0.312 22 M C -0.152 176.107 176.300 -0.068 0.000 0.990 22 M CA -0.421 54.849 55.300 -0.051 0.000 0.927 22 M CB 2.155 34.728 32.600 -0.046 0.000 1.571 22 M HN 0.580 nan 8.290 nan 0.000 0.427 23 A N 2.740 125.521 122.820 -0.065 0.000 2.451 23 A HA 0.281 4.604 4.320 0.005 0.000 0.266 23 A C -0.080 177.453 177.584 -0.084 0.000 1.119 23 A CA -0.309 51.684 52.037 -0.073 0.000 0.786 23 A CB -0.102 18.862 19.000 -0.060 0.000 1.061 23 A HN 0.814 nan 8.150 nan 0.000 0.503 24 N N 4.305 122.938 118.700 -0.111 0.000 2.405 24 N HA 0.149 4.892 4.740 0.005 0.000 0.260 24 N C -1.086 174.369 175.510 -0.092 0.000 1.152 24 N CA -1.968 51.011 53.050 -0.118 0.000 0.948 24 N CB 0.840 39.221 38.487 -0.177 0.000 1.111 24 N HN 0.346 nan 8.380 nan 0.000 0.485 25 P HA -0.229 nan 4.420 nan 0.000 0.216 25 P C 0.780 178.048 177.300 -0.053 0.000 1.150 25 P CA 1.297 64.364 63.100 -0.055 0.000 0.843 25 P CB 0.415 32.088 31.700 -0.045 0.000 0.787 26 E N -0.054 120.109 120.200 -0.063 0.000 2.150 26 E HA -0.108 4.246 4.350 0.005 0.000 0.193 26 E C 2.098 178.663 176.600 -0.060 0.000 0.985 26 E CA 0.978 57.345 56.400 -0.056 0.000 0.814 26 E CB -0.365 29.297 29.700 -0.063 0.000 0.752 26 E HN 0.137 nan 8.360 nan 0.000 0.466 27 A N 0.828 123.599 122.820 -0.082 0.000 1.897 27 A HA -0.080 4.243 4.320 0.005 0.000 0.215 27 A C 2.143 179.695 177.584 -0.054 0.000 1.181 27 A CA 0.761 52.751 52.037 -0.079 0.000 0.620 27 A CB -0.528 18.403 19.000 -0.115 0.000 0.821 27 A HN 0.269 nan 8.150 nan 0.000 0.443 28 L N -0.553 120.638 121.223 -0.054 0.000 2.046 28 L HA -0.193 4.150 4.340 0.005 0.000 0.208 28 L C 2.508 179.360 176.870 -0.029 0.000 1.077 28 L CA 1.263 56.079 54.840 -0.041 0.000 0.747 28 L CB -0.509 41.524 42.059 -0.043 0.000 0.896 28 L HN 0.239 nan 8.230 nan 0.000 0.432 29 K N 0.401 120.784 120.400 -0.028 0.000 2.063 29 K HA -0.124 4.199 4.320 0.005 0.000 0.208 29 K C 2.025 178.620 176.600 -0.009 0.000 1.048 29 K CA 1.425 57.701 56.287 -0.018 0.000 0.928 29 K CB -0.410 32.080 32.500 -0.017 0.000 0.713 29 K HN 0.348 nan 8.250 nan 0.000 0.442 30 I N 0.969 121.533 120.570 -0.011 0.000 2.226 30 I HA -0.274 3.899 4.170 0.005 0.000 0.245 30 I C 2.284 178.404 176.117 0.006 0.000 1.100 30 I CA 1.002 62.303 61.300 0.002 0.000 1.374 30 I CB -0.260 37.736 38.000 -0.007 0.000 1.057 30 I HN 0.065 nan 8.210 nan 0.000 0.413 31 L N 0.438 121.657 121.223 -0.006 0.000 2.046 31 L HA -0.194 4.150 4.340 0.005 0.000 0.208 31 L C 2.763 179.632 176.870 -0.001 0.000 1.077 31 L CA 1.673 56.511 54.840 -0.003 0.000 0.747 31 L CB -0.748 41.303 42.059 -0.012 0.000 0.896 31 L HN 0.363 nan 8.230 nan 0.000 0.432 32 S N -0.057 115.639 115.700 -0.006 0.000 2.469 32 S HA -0.112 4.361 4.470 0.005 0.000 0.238 32 S C 1.807 176.408 174.600 0.001 0.000 0.998 32 S CA 0.868 59.064 58.200 -0.006 0.000 0.957 32 S CB -0.237 62.957 63.200 -0.010 0.000 0.764 32 S HN 0.379 nan 8.310 nan 0.000 0.514 33 A N 0.620 123.446 122.820 0.010 0.000 2.220 33 A HA 0.501 4.824 4.320 0.005 0.000 0.211 33 A C 0.813 178.412 177.584 0.026 0.000 1.176 33 A CA -0.319 51.728 52.037 0.017 0.000 0.834 33 A CB -0.169 18.846 19.000 0.025 0.000 0.868 33 A HN 0.556 nan 8.150 nan 0.000 0.488 34 I N 2.080 122.668 120.570 0.030 0.000 2.294 34 I HA 0.038 4.211 4.170 0.005 0.000 0.295 34 I C 1.663 177.786 176.117 0.010 0.000 1.098 34 I CA 0.130 61.453 61.300 0.039 0.000 1.277 34 I CB 1.046 39.075 38.000 0.049 0.000 1.434 34 I HN 0.334 nan 8.210 nan 0.000 0.498 35 T N 1.324 115.878 114.554 -0.001 0.000 3.067 35 T HA 0.014 4.367 4.350 0.005 0.000 0.261 35 T C 0.817 175.491 174.700 -0.043 0.000 1.110 35 T CA 0.158 62.246 62.100 -0.021 0.000 1.113 35 T CB -0.070 68.784 68.868 -0.023 0.000 0.917 35 T HN 0.477 nan 8.240 nan 0.000 0.499 36 Q N 2.841 122.613 119.800 -0.046 0.000 2.354 36 Q HA 0.363 4.706 4.340 0.005 0.000 0.244 36 Q C -2.507 173.425 176.000 -0.113 0.000 0.969 36 Q CA -2.093 53.652 55.803 -0.096 0.000 0.885 36 Q CB 0.301 28.988 28.738 -0.085 0.000 1.241 36 Q HN 0.262 nan 8.270 nan 0.000 0.461 37 P HA -0.020 nan 4.420 nan 0.000 0.271 37 P C -1.074 176.180 177.300 -0.077 0.000 1.216 37 P CA 0.381 63.373 63.100 -0.181 0.000 0.776 37 P CB 0.655 32.160 31.700 -0.325 0.000 0.881 38 M N 1.753 121.362 119.600 0.015 0.000 2.456 38 M HA 0.376 4.859 4.480 0.005 0.000 0.324 38 M C -0.434 175.937 176.300 0.119 0.000 1.124 38 M CA -1.082 54.265 55.300 0.079 0.000 0.959 38 M CB 2.333 34.965 32.600 0.054 0.000 1.692 38 M HN -0.014 nan 8.290 nan 0.000 0.444 39 V N 3.411 123.421 119.914 0.160 0.000 2.370 39 V HA 0.410 4.533 4.120 0.005 0.000 0.279 39 V C -0.502 175.666 176.094 0.122 0.000 1.029 39 V CA -0.694 61.700 62.300 0.156 0.000 0.870 39 V CB 1.605 33.572 31.823 0.239 0.000 0.984 39 V HN 0.619 nan 8.190 nan 0.000 0.451 40 V N 6.180 126.153 119.914 0.099 0.000 2.357 40 V HA 0.453 4.576 4.120 0.005 0.000 0.284 40 V C -0.204 175.935 176.094 0.075 0.000 1.018 40 V CA -0.554 61.794 62.300 0.081 0.000 0.841 40 V CB 1.757 33.625 31.823 0.076 0.000 0.991 40 V HN 0.584 nan 8.190 nan 0.000 0.437 41 V N 4.340 124.286 119.914 0.054 0.000 2.384 41 V HA 0.741 4.864 4.120 0.005 0.000 0.287 41 V C 0.460 176.553 176.094 -0.002 0.000 1.020 41 V CA -0.550 61.769 62.300 0.033 0.000 0.850 41 V CB 1.643 33.474 31.823 0.013 0.000 0.987 41 V HN 0.949 nan 8.190 nan 0.000 0.436 42 A N 5.922 128.714 122.820 -0.048 0.000 2.309 42 A HA 0.865 5.188 4.320 0.005 0.000 0.298 42 A C -0.730 176.697 177.584 -0.262 0.000 1.165 42 A CA -0.337 51.608 52.037 -0.154 0.000 0.821 42 A CB 0.373 19.239 19.000 -0.224 0.000 1.102 42 A HN 0.697 nan 8.150 nan 0.000 0.500 43 I N 2.812 123.252 120.570 -0.215 0.000 2.382 43 I HA 0.382 4.555 4.170 0.005 0.000 0.285 43 I C -0.414 175.541 176.117 -0.269 0.000 1.007 43 I CA -0.098 61.071 61.300 -0.218 0.000 1.142 43 I CB 1.620 39.556 38.000 -0.107 0.000 1.289 43 I HN 0.294 nan 8.210 nan 0.000 0.453 44 V N 4.984 124.670 119.914 -0.379 0.000 2.628 44 V HA 1.039 5.163 4.120 0.005 0.000 0.306 44 V C 0.407 176.345 176.094 -0.259 0.000 1.045 44 V CA -0.461 61.657 62.300 -0.304 0.000 0.905 44 V CB 1.353 32.903 31.823 -0.456 0.000 0.997 44 V HN 0.987 nan 8.190 nan 0.000 0.436 45 G N 2.557 111.278 108.800 -0.132 0.000 2.368 45 G HA2 0.232 4.195 3.960 0.005 0.000 0.302 45 G HA3 0.232 4.195 3.960 0.005 0.000 0.302 45 G C -1.486 173.398 174.900 -0.026 0.000 1.329 45 G CA -1.086 43.919 45.100 -0.159 0.000 0.935 45 G HN 0.642 nan 8.290 nan 0.000 0.590 46 L N 0.034 121.262 121.223 0.008 0.000 2.466 46 L HA 0.287 4.630 4.340 0.005 0.000 0.257 46 L C 1.722 178.628 176.870 0.060 0.000 1.189 46 L CA -0.652 54.232 54.840 0.074 0.000 0.813 46 L CB 0.434 42.551 42.059 0.098 0.000 1.118 46 L HN 0.699 nan 8.230 nan 0.000 0.471 47 Y N 1.183 121.472 120.300 -0.017 0.000 2.181 47 Y HA -0.228 4.325 4.550 0.006 0.000 0.288 47 Y C 2.370 178.247 175.900 -0.038 0.000 1.146 47 Y CA 1.537 59.615 58.100 -0.036 0.000 1.164 47 Y CB -0.098 38.346 38.460 -0.027 0.000 0.982 47 Y HN 0.443 nan 8.280 nan 0.000 0.515 48 R N -0.115 120.349 120.500 -0.060 0.000 2.211 48 R HA -0.133 4.211 4.340 0.005 0.000 0.240 48 R C 2.318 178.509 176.300 -0.181 0.000 1.144 48 R CA 1.556 57.574 56.100 -0.137 0.000 0.992 48 R CB -1.574 28.719 30.300 -0.013 0.000 0.869 48 R HN 0.606 nan 8.270 nan 0.000 0.462 49 T N -3.474 110.985 114.554 -0.159 0.000 3.072 49 T HA 0.045 4.398 4.350 0.005 0.000 0.266 49 T C 1.452 176.025 174.700 -0.212 0.000 1.127 49 T CA 0.657 62.664 62.100 -0.156 0.000 1.107 49 T CB -0.222 68.557 68.868 -0.149 0.000 0.910 49 T HN 0.380 nan 8.240 nan 0.000 0.513 50 G N 2.780 111.407 108.800 -0.289 0.000 2.221 50 G HA2 -0.365 3.598 3.960 0.005 0.000 0.265 50 G HA3 -0.365 3.598 3.960 0.005 0.000 0.265 50 G C 0.670 175.461 174.900 -0.181 0.000 1.041 50 G CA 0.637 45.574 45.100 -0.271 0.000 0.807 50 G HN 0.824 nan 8.290 nan 0.000 0.502 51 K N -0.524 119.763 120.400 -0.189 0.000 2.362 51 K HA 0.073 4.396 4.320 0.005 0.000 0.200 51 K C 2.183 178.726 176.600 -0.096 0.000 1.046 51 K CA 1.430 57.614 56.287 -0.172 0.000 0.952 51 K CB -0.150 32.242 32.500 -0.181 0.000 0.753 51 K HN 0.297 nan 8.250 nan 0.000 0.466 52 S N 0.406 116.067 115.700 -0.066 0.000 2.400 52 S HA -0.198 4.275 4.470 0.005 0.000 0.232 52 S C 1.678 176.306 174.600 0.048 0.000 1.025 52 S CA 0.800 58.999 58.200 -0.000 0.000 0.993 52 S CB -0.428 62.779 63.200 0.012 0.000 0.808 52 S HN 0.598 nan 8.310 nan 0.000 0.478 53 Y N 1.854 122.107 120.300 -0.079 0.000 2.163 53 Y HA 0.026 4.579 4.550 0.004 0.000 0.288 53 Y C 1.867 177.731 175.900 -0.061 0.000 1.136 53 Y CA 1.520 59.593 58.100 -0.045 0.000 1.147 53 Y CB -0.391 38.048 38.460 -0.034 0.000 0.987 53 Y HN 0.215 nan 8.280 nan 0.000 0.509 54 L N -0.265 120.906 121.223 -0.087 0.000 2.083 54 L HA -0.267 4.076 4.340 0.005 0.000 0.209 54 L C 2.637 179.445 176.870 -0.102 0.000 1.083 54 L CA 1.858 56.596 54.840 -0.171 0.000 0.752 54 L CB -0.569 41.325 42.059 -0.274 0.000 0.899 54 L HN 0.392 nan 8.230 nan 0.000 0.433 55 M N -0.115 119.453 119.600 -0.053 0.000 2.132 55 M HA -0.183 4.301 4.480 0.005 0.000 0.263 55 M C 1.972 178.268 176.300 -0.008 0.000 1.065 55 M CA 1.664 56.972 55.300 0.014 0.000 1.122 55 M CB -0.125 32.537 32.600 0.104 0.000 1.365 55 M HN 0.237 nan 8.290 nan 0.000 0.411 56 N N 0.604 119.298 118.700 -0.011 0.000 2.188 56 N HA -0.134 4.610 4.740 0.005 0.000 0.184 56 N C 1.556 176.953 175.510 -0.189 0.000 1.018 56 N CA 1.049 54.083 53.050 -0.026 0.000 0.858 56 N CB -0.255 38.231 38.487 -0.002 0.000 0.989 56 N HN 0.344 nan 8.380 nan 0.000 0.426 57 K N 1.230 121.464 120.400 -0.278 0.000 2.057 57 K HA 0.023 4.346 4.320 0.005 0.000 0.206 57 K C 2.186 178.696 176.600 -0.151 0.000 1.050 57 K CA 0.455 56.589 56.287 -0.255 0.000 0.935 57 K CB -0.518 31.785 32.500 -0.329 0.000 0.715 57 K HN 0.240 nan 8.250 nan 0.000 0.439 58 L N 0.382 121.512 121.223 -0.154 0.000 2.141 58 L HA -0.083 4.260 4.340 0.005 0.000 0.209 58 L C 2.162 178.989 176.870 -0.072 0.000 1.094 58 L CA 0.926 55.708 54.840 -0.098 0.000 0.763 58 L CB -0.409 41.574 42.059 -0.127 0.000 0.908 58 L HN 0.042 nan 8.230 nan 0.000 0.437 59 A N -0.385 122.247 122.820 -0.314 0.000 2.235 59 A HA 0.226 4.549 4.320 0.005 0.000 0.208 59 A C 1.817 179.144 177.584 -0.428 0.000 1.172 59 A CA 0.723 52.384 52.037 -0.626 0.000 0.786 59 A CB -0.633 17.461 19.000 -1.510 0.000 0.804 59 A HN 0.524 nan 8.150 nan 0.000 0.479 60 G N -0.349 108.326 108.800 -0.208 0.000 2.175 60 G HA2 -0.354 3.609 3.960 0.005 0.000 0.265 60 G HA3 -0.354 3.609 3.960 0.005 0.000 0.265 60 G C 0.343 175.172 174.900 -0.118 0.000 0.979 60 G CA 0.830 45.853 45.100 -0.128 0.000 0.663 60 G HN 0.809 nan 8.290 nan 0.000 0.533 61 K N -0.070 120.242 120.400 -0.147 0.000 2.355 61 K HA 0.502 4.825 4.320 0.005 0.000 0.270 61 K C 0.506 177.102 176.600 -0.007 0.000 1.003 61 K CA 0.485 56.755 56.287 -0.028 0.000 0.957 61 K CB 0.357 32.913 32.500 0.093 0.000 0.939 61 K HN 0.233 nan 8.250 nan 0.000 0.482 75 T N 4.034 118.825 114.554 0.394 0.000 2.822 75 T HA 0.126 4.480 4.350 0.005 0.000 0.288 75 T C 0.650 175.548 174.700 0.331 0.000 0.991 75 T CA 0.247 62.522 62.100 0.292 0.000 1.176 75 T CB -0.075 68.965 68.868 0.287 0.000 0.951 75 T HN 0.218 nan 8.240 nan 0.000 0.526 76 K N 1.763 122.293 120.400 0.216 0.000 2.155 76 K HA 0.631 4.954 4.320 0.005 0.000 0.237 76 K C 1.127 177.850 176.600 0.205 0.000 1.040 76 K CA -0.466 55.946 56.287 0.209 0.000 0.912 76 K CB 0.688 33.267 32.500 0.131 0.000 1.137 76 K HN 0.831 nan 8.250 nan 0.000 0.498 77 G N 0.066 108.975 108.800 0.182 0.000 2.408 77 G HA2 -0.148 3.815 3.960 0.005 0.000 0.204 77 G HA3 -0.148 3.815 3.960 0.005 0.000 0.204 77 G C -1.077 173.926 174.900 0.172 0.000 1.186 77 G CA -0.883 44.293 45.100 0.126 0.000 1.139 77 G HN 0.460 nan 8.290 nan 0.000 0.563 78 I N 0.337 120.960 120.570 0.088 0.000 2.362 78 I HA 0.487 4.660 4.170 0.005 0.000 0.289 78 I C -0.650 175.501 176.117 0.057 0.000 0.994 78 I CA -0.420 60.947 61.300 0.112 0.000 1.158 78 I CB 1.372 39.403 38.000 0.051 0.000 1.315 78 I HN 0.446 nan 8.210 nan 0.000 0.451 79 W N 7.304 128.576 121.300 -0.047 0.000 2.512 79 W HA 0.621 5.285 4.660 0.006 0.000 0.335 79 W C 0.027 176.535 176.519 -0.019 0.000 1.088 79 W CA -0.671 56.639 57.345 -0.059 0.000 1.236 79 W CB 1.341 30.743 29.460 -0.096 0.000 1.307 79 W HN 0.282 nan 8.180 nan 0.000 0.567 80 M N 1.672 121.369 119.600 0.162 0.000 2.602 80 M HA 0.686 5.169 4.480 0.005 0.000 0.312 80 M C -1.555 174.884 176.300 0.232 0.000 1.181 80 M CA -0.615 54.779 55.300 0.156 0.000 0.910 80 M CB 2.900 35.542 32.600 0.071 0.000 1.723 80 M HN 0.443 nan 8.290 nan 0.000 0.459 81 W N 3.430 124.746 121.300 0.025 0.000 2.664 81 W HA 0.570 5.234 4.660 0.005 0.000 0.314 81 W C -2.210 174.287 176.519 -0.036 0.000 1.010 81 W CA -1.428 55.918 57.345 0.002 0.000 1.306 81 W CB 1.588 31.058 29.460 0.017 0.000 1.254 81 W HN 0.872 nan 8.180 nan 0.000 0.404 82 C N 5.852 125.281 119.300 0.214 0.000 2.325 82 C HA 0.745 5.208 4.460 0.005 0.000 0.347 82 C C 0.684 175.588 174.990 -0.145 0.000 1.263 82 C CA -0.473 58.538 59.018 -0.013 0.000 1.806 82 C CB -0.514 27.178 27.740 -0.080 0.000 2.405 82 C HN 0.360 nan 8.230 nan 0.000 0.537 83 V N 1.826 121.656 119.914 -0.140 0.000 3.130 83 V HA 0.775 4.898 4.120 0.005 0.000 0.310 83 V C -2.844 173.253 176.094 0.005 0.000 1.158 83 V CA -2.348 59.889 62.300 -0.105 0.000 1.029 83 V CB 1.843 33.510 31.823 -0.260 0.000 1.057 83 V HN 0.624 nan 8.190 nan 0.000 0.436 84 P HA 0.101 nan 4.420 nan 0.000 0.271 84 P C -0.720 176.567 177.300 -0.021 0.000 1.216 84 P CA 0.227 63.363 63.100 0.061 0.000 0.776 84 P CB 0.281 32.003 31.700 0.036 0.000 0.881 85 H N 5.748 124.774 119.070 -0.073 0.000 2.899 85 H HA 0.072 4.631 4.556 0.005 0.000 0.303 85 H C -1.126 174.057 175.328 -0.241 0.000 1.042 85 H CA -1.523 54.432 56.048 -0.155 0.000 1.479 85 H CB 0.692 30.409 29.762 -0.075 0.000 1.493 85 H HN 0.296 nan 8.280 nan 0.000 0.534 86 P HA -0.132 nan 4.420 nan 0.000 0.218 86 P C 0.361 177.541 177.300 -0.201 0.000 1.148 86 P CA 1.416 64.277 63.100 -0.399 0.000 0.822 86 P CB 0.538 31.724 31.700 -0.857 0.000 0.784 87 K N -1.158 119.236 120.400 -0.009 0.000 2.402 87 K HA 0.182 4.505 4.320 0.005 0.000 0.203 87 K C 0.530 177.085 176.600 -0.076 0.000 1.077 87 K CA 0.038 56.318 56.287 -0.011 0.000 1.051 87 K CB 0.790 33.302 32.500 0.020 0.000 0.907 87 K HN 0.055 nan 8.250 nan 0.000 0.554 88 K N 2.113 122.432 120.400 -0.135 0.000 2.530 88 K HA 0.272 4.595 4.320 0.005 0.000 0.230 88 K C -2.865 173.661 176.600 -0.124 0.000 1.002 88 K CA -1.954 54.102 56.287 -0.384 0.000 1.014 88 K CB 1.667 33.556 32.500 -1.019 0.000 1.286 88 K HN -0.178 nan 8.250 nan 0.000 0.480 89 P HA -0.029 nan 4.420 nan 0.000 0.267 89 P C 0.751 178.126 177.300 0.124 0.000 1.200 89 P CA 0.686 63.801 63.100 0.026 0.000 0.772 89 P CB 0.753 32.452 31.700 -0.002 0.000 0.855 90 G N 0.350 109.196 108.800 0.076 0.000 2.184 90 G HA2 -0.223 3.740 3.960 0.005 0.000 0.264 90 G HA3 -0.223 3.740 3.960 0.005 0.000 0.264 90 G C -0.031 174.841 174.900 -0.047 0.000 0.975 90 G CA 0.111 45.226 45.100 0.025 0.000 0.642 90 G HN 0.653 nan 8.290 nan 0.000 0.536 91 H N -0.770 118.276 119.070 -0.041 0.000 2.621 91 H HA 0.745 5.304 4.556 0.006 0.000 0.360 91 H C 0.065 175.420 175.328 0.044 0.000 1.163 91 H CA -0.866 55.166 56.048 -0.027 0.000 1.194 91 H CB 1.327 31.019 29.762 -0.116 0.000 1.649 91 H HN 0.092 nan 8.280 nan 0.000 0.532 92 I N 2.366 123.033 120.570 0.162 0.000 2.441 92 I HA 0.139 4.312 4.170 0.005 0.000 0.295 92 I C -0.616 175.596 176.117 0.158 0.000 0.994 92 I CA -0.811 60.572 61.300 0.139 0.000 1.144 92 I CB 1.703 39.759 38.000 0.093 0.000 1.314 92 I HN 0.335 nan 8.210 nan 0.000 0.445 93 L N 7.910 129.191 121.223 0.096 0.000 2.264 93 L HA 0.471 4.814 4.340 0.005 0.000 0.289 93 L C -0.703 176.174 176.870 0.012 0.000 1.044 93 L CA -0.174 54.694 54.840 0.047 0.000 0.807 93 L CB 1.227 43.207 42.059 -0.132 0.000 1.192 93 L HN 0.273 nan 8.230 nan 0.000 0.425 94 V N 6.932 126.872 119.914 0.044 0.000 2.357 94 V HA 0.402 4.525 4.120 0.005 0.000 0.284 94 V C 0.055 176.180 176.094 0.052 0.000 1.018 94 V CA -0.554 61.774 62.300 0.047 0.000 0.841 94 V CB 1.284 33.140 31.823 0.055 0.000 0.991 94 V HN 0.602 nan 8.190 nan 0.000 0.437 95 L N 6.248 127.514 121.223 0.072 0.000 2.275 95 L HA 0.593 4.936 4.340 0.005 0.000 0.288 95 L C -0.562 176.378 176.870 0.117 0.000 1.046 95 L CA -0.355 54.535 54.840 0.084 0.000 0.805 95 L CB 1.319 43.438 42.059 0.100 0.000 1.193 95 L HN 0.406 nan 8.230 nan 0.000 0.426 96 L N 2.941 124.206 121.223 0.071 0.000 2.341 96 L HA 0.504 4.847 4.340 0.005 0.000 0.278 96 L C -0.969 175.926 176.870 0.042 0.000 1.005 96 L CA -0.450 54.431 54.840 0.069 0.000 0.818 96 L CB 2.065 44.146 42.059 0.036 0.000 1.259 96 L HN 0.525 nan 8.230 nan 0.000 0.418 97 D N 1.335 121.788 120.400 0.089 0.000 2.649 97 D HA 0.340 4.983 4.640 0.005 0.000 0.249 97 D C -0.422 175.920 176.300 0.071 0.000 1.112 97 D CA -0.238 53.791 54.000 0.048 0.000 0.850 97 D CB 1.865 42.701 40.800 0.060 0.000 1.399 97 D HN 0.494 nan 8.370 nan 0.000 0.503 98 T N 1.498 116.057 114.554 0.007 0.000 2.780 98 T HA 0.486 4.840 4.350 0.005 0.000 0.294 98 T C -0.118 174.606 174.700 0.041 0.000 0.949 98 T CA -0.768 61.355 62.100 0.039 0.000 1.074 98 T CB 1.175 70.040 68.868 -0.005 0.000 0.910 98 T HN 0.212 nan 8.240 nan 0.000 0.501 99 E N 1.668 121.922 120.200 0.089 0.000 2.176 99 E HA 0.510 4.863 4.350 0.005 0.000 0.267 99 E C 1.017 177.660 176.600 0.072 0.000 0.893 99 E CA -0.205 56.210 56.400 0.026 0.000 0.761 99 E CB 1.410 31.063 29.700 -0.078 0.000 1.133 99 E HN 1.093 nan 8.360 nan 0.000 0.409 100 G N 2.417 111.247 108.800 0.051 0.000 2.176 100 G HA2 -0.291 3.672 3.960 0.005 0.000 0.253 100 G HA3 -0.291 3.672 3.960 0.005 0.000 0.253 100 G C 0.161 175.120 174.900 0.098 0.000 0.979 100 G CA 0.134 45.276 45.100 0.071 0.000 0.641 100 G HN 0.413 nan 8.290 nan 0.000 0.530 101 L N 1.629 122.910 121.223 0.097 0.000 2.597 101 L HA 0.491 4.834 4.340 0.005 0.000 0.271 101 L C 1.667 178.641 176.870 0.174 0.000 1.157 101 L CA 1.879 56.785 54.840 0.111 0.000 0.928 101 L CB 0.159 42.251 42.059 0.055 0.000 1.216 101 L HN 1.536 nan 8.230 nan 0.000 0.481 102 G N 2.924 111.862 108.800 0.230 0.000 2.168 102 G HA2 -0.302 3.661 3.960 0.005 0.000 0.263 102 G HA3 -0.302 3.661 3.960 0.005 0.000 0.263 102 G C 0.742 175.748 174.900 0.177 0.000 0.977 102 G CA 0.499 45.753 45.100 0.257 0.000 0.659 102 G HN 0.656 nan 8.290 nan 0.000 0.533 103 D N -0.693 119.791 120.400 0.141 0.000 2.369 103 D HA 0.218 4.862 4.640 0.005 0.000 0.211 103 D C 1.751 178.102 176.300 0.085 0.000 1.077 103 D CA 1.114 55.178 54.000 0.108 0.000 0.842 103 D CB 0.670 41.524 40.800 0.090 0.000 0.947 103 D HN 0.860 nan 8.370 nan 0.000 0.509 104 V N -1.544 118.427 119.914 0.095 0.000 2.711 104 V HA 0.306 4.430 4.120 0.005 0.000 0.335 104 V C 1.014 177.159 176.094 0.084 0.000 1.235 104 V CA -0.495 61.852 62.300 0.079 0.000 1.250 104 V CB 0.845 32.712 31.823 0.074 0.000 1.469 104 V HN -0.255 nan 8.190 nan 0.000 0.646 105 E N 1.593 121.845 120.200 0.087 0.000 2.267 105 E HA -0.130 4.223 4.350 0.005 0.000 0.197 105 E C 1.341 177.976 176.600 0.059 0.000 0.998 105 E CA 1.214 57.662 56.400 0.080 0.000 0.830 105 E CB 0.171 29.916 29.700 0.075 0.000 0.751 105 E HN 0.743 nan 8.360 nan 0.000 0.491 106 K N -0.088 120.343 120.400 0.052 0.000 2.374 106 K HA 0.153 4.476 4.320 0.005 0.000 0.196 106 K C 1.035 177.660 176.600 0.041 0.000 1.023 106 K CA 0.203 56.515 56.287 0.040 0.000 1.103 106 K CB 1.033 33.553 32.500 0.034 0.000 0.848 106 K HN -0.006 nan 8.250 nan 0.000 0.528 107 G N 1.395 110.225 108.800 0.050 0.000 3.286 107 G HA2 0.005 3.968 3.960 0.005 0.000 0.166 107 G HA3 0.005 3.968 3.960 0.005 0.000 0.166 107 G C -1.064 173.872 174.900 0.059 0.000 1.155 107 G CA -0.479 44.651 45.100 0.050 0.000 0.871 107 G HN 0.199 nan 8.290 nan 0.000 0.637 108 D N 1.026 121.464 120.400 0.064 0.000 2.608 108 D HA 0.029 4.673 4.640 0.005 0.000 0.224 108 D C 0.308 176.664 176.300 0.092 0.000 1.123 108 D CA -0.510 53.534 54.000 0.073 0.000 1.030 108 D CB -0.113 40.729 40.800 0.069 0.000 1.093 108 D HN 0.369 nan 8.370 nan 0.000 0.497 109 N N 1.192 119.951 118.700 0.099 0.000 2.251 109 N HA -0.141 4.602 4.740 0.005 0.000 0.217 109 N C 1.161 176.753 175.510 0.137 0.000 1.124 109 N CA -0.204 52.921 53.050 0.125 0.000 0.843 109 N CB 0.127 38.692 38.487 0.130 0.000 1.024 109 N HN 0.362 nan 8.380 nan 0.000 0.501 110 Q N -0.028 119.847 119.800 0.124 0.000 2.364 110 Q HA -0.007 4.337 4.340 0.005 0.000 0.207 110 Q C -0.126 175.976 176.000 0.171 0.000 0.970 110 Q CA 0.955 56.836 55.803 0.129 0.000 0.888 110 Q CB -0.320 28.488 28.738 0.117 0.000 0.951 110 Q HN 0.212 nan 8.270 nan 0.000 0.469 111 N N 0.827 119.648 118.700 0.201 0.000 2.203 111 N HA 0.024 4.768 4.740 0.005 0.000 0.207 111 N C 0.184 175.842 175.510 0.247 0.000 1.130 111 N CA 0.122 53.343 53.050 0.285 0.000 0.861 111 N CB 0.497 39.153 38.487 0.282 0.000 1.005 111 N HN 0.166 nan 8.380 nan 0.000 0.507 112 D N 0.481 121.002 120.400 0.202 0.000 2.133 112 D HA -0.097 4.547 4.640 0.005 0.000 0.195 112 D C 1.603 177.979 176.300 0.127 0.000 0.997 112 D CA 1.276 55.385 54.000 0.182 0.000 0.840 112 D CB -0.080 40.897 40.800 0.296 0.000 0.947 112 D HN 0.051 nan 8.370 nan 0.000 0.452 113 S N -0.802 114.997 115.700 0.165 0.000 2.402 113 S HA -0.100 4.373 4.470 0.005 0.000 0.229 113 S C 1.744 176.410 174.600 0.109 0.000 1.021 113 S CA 0.458 58.722 58.200 0.107 0.000 0.974 113 S CB -0.297 62.898 63.200 -0.009 0.000 0.800 113 S HN 0.443 nan 8.310 nan 0.000 0.484 114 W N 1.312 122.687 121.300 0.126 0.000 2.381 114 W HA -0.013 4.650 4.660 0.005 0.000 0.301 114 W C 1.888 178.452 176.519 0.075 0.000 1.205 114 W CA -0.095 57.306 57.345 0.093 0.000 1.285 114 W CB -0.130 29.376 29.460 0.078 0.000 1.133 114 W HN 0.219 nan 8.180 nan 0.000 0.521 115 I N -0.488 120.269 120.570 0.312 0.000 2.226 115 I HA -0.301 3.872 4.170 0.005 0.000 0.245 115 I C 2.164 178.374 176.117 0.154 0.000 1.100 115 I CA 1.588 62.998 61.300 0.182 0.000 1.374 115 I CB -1.734 36.340 38.000 0.122 0.000 1.057 115 I HN 0.017 nan 8.210 nan 0.000 0.413 116 F N 1.854 121.781 119.950 -0.037 0.000 2.102 116 F HA -0.200 4.330 4.527 0.005 0.000 0.298 116 F C 2.557 178.397 175.800 0.066 0.000 1.105 116 F CA 1.875 59.858 58.000 -0.029 0.000 1.239 116 F CB -0.146 38.708 39.000 -0.243 0.000 0.991 116 F HN 0.030 nan 8.300 nan 0.000 0.474 117 A N 0.415 123.422 122.820 0.313 0.000 1.902 117 A HA -0.148 4.175 4.320 0.005 0.000 0.217 117 A C 2.227 179.815 177.584 0.007 0.000 1.181 117 A CA 1.783 53.912 52.037 0.153 0.000 0.623 117 A CB -1.175 17.970 19.000 0.241 0.000 0.818 117 A HN 0.503 nan 8.150 nan 0.000 0.443 118 L N -0.869 120.397 121.223 0.072 0.000 2.093 118 L HA -0.168 4.175 4.340 0.005 0.000 0.208 118 L C 3.067 179.936 176.870 -0.001 0.000 1.085 118 L CA 0.951 55.796 54.840 0.008 0.000 0.755 118 L CB -0.458 41.637 42.059 0.061 0.000 0.904 118 L HN 0.433 nan 8.230 nan 0.000 0.435 119 A N -0.488 122.348 122.820 0.027 0.000 1.933 119 A HA -0.142 4.181 4.320 0.005 0.000 0.218 119 A C 2.327 179.983 177.584 0.119 0.000 1.175 119 A CA 1.684 53.760 52.037 0.064 0.000 0.628 119 A CB -0.717 18.305 19.000 0.036 0.000 0.814 119 A HN 0.199 nan 8.150 nan 0.000 0.444 120 V N -0.049 119.830 119.914 -0.057 0.000 2.307 120 V HA -0.232 3.891 4.120 0.005 0.000 0.245 120 V C 2.533 178.434 176.094 -0.321 0.000 1.045 120 V CA 1.913 63.992 62.300 -0.368 0.000 1.024 120 V CB -0.698 30.624 31.823 -0.834 0.000 0.651 120 V HN 0.576 nan 8.190 nan 0.000 0.449 121 L N -0.750 120.314 121.223 -0.265 0.000 2.141 121 L HA -0.126 4.217 4.340 0.005 0.000 0.209 121 L C 2.127 179.009 176.870 0.020 0.000 1.094 121 L CA 1.341 56.080 54.840 -0.170 0.000 0.763 121 L CB -0.304 41.510 42.059 -0.408 0.000 0.908 121 L HN 0.317 nan 8.230 nan 0.000 0.437 122 L N -1.278 119.972 121.223 0.045 0.000 2.567 122 L HA 0.078 4.421 4.340 0.005 0.000 0.225 122 L C 1.189 178.113 176.870 0.091 0.000 1.119 122 L CA -0.222 54.681 54.840 0.105 0.000 0.871 122 L CB -0.097 42.023 42.059 0.102 0.000 1.036 122 L HN 0.237 nan 8.230 nan 0.000 0.459 123 S N -2.545 113.207 115.700 0.088 0.000 2.681 123 S HA 0.401 4.874 4.470 0.005 0.000 0.299 123 S C 0.741 175.415 174.600 0.123 0.000 1.113 123 S CA -0.575 57.690 58.200 0.108 0.000 1.013 123 S CB 2.073 65.354 63.200 0.134 0.000 1.076 123 S HN -0.017 nan 8.310 nan 0.000 0.534 124 S N 0.312 116.087 115.700 0.125 0.000 2.460 124 S HA 0.242 4.715 4.470 0.005 0.000 0.226 124 S C 0.249 174.948 174.600 0.164 0.000 1.057 124 S CA 0.276 58.555 58.200 0.132 0.000 0.948 124 S CB 0.010 63.277 63.200 0.111 0.000 0.822 124 S HN 0.839 nan 8.310 nan 0.000 0.512 125 T N 1.488 116.141 114.554 0.164 0.000 2.886 125 T HA 0.519 4.872 4.350 0.005 0.000 0.292 125 T C -1.726 173.097 174.700 0.206 0.000 1.012 125 T CA -0.393 61.822 62.100 0.193 0.000 0.982 125 T CB 1.535 70.488 68.868 0.141 0.000 1.018 125 T HN 0.160 nan 8.240 nan 0.000 0.451 126 F N 3.849 123.832 119.950 0.054 0.000 2.325 126 F HA 0.564 5.094 4.527 0.006 0.000 0.369 126 F C -0.586 175.125 175.800 -0.148 0.000 1.095 126 F CA -0.732 57.248 58.000 -0.033 0.000 1.082 126 F CB 0.707 39.721 39.000 0.024 0.000 1.289 126 F HN 0.253 nan 8.300 nan 0.000 0.462 127 V N 7.276 127.010 119.914 -0.299 0.000 2.334 127 V HA 0.091 4.215 4.120 0.005 0.000 0.267 127 V C -0.689 175.181 176.094 -0.373 0.000 1.040 127 V CA -0.662 61.497 62.300 -0.236 0.000 0.866 127 V CB 0.289 32.080 31.823 -0.053 0.000 1.019 127 V HN 0.573 nan 8.190 nan 0.000 0.468 128 Y N 5.904 125.918 120.300 -0.477 0.000 2.326 128 Y HA 0.445 4.998 4.550 0.006 0.000 0.337 128 Y C 0.407 176.161 175.900 -0.243 0.000 1.023 128 Y CA -0.708 57.151 58.100 -0.401 0.000 1.143 128 Y CB 0.947 39.152 38.460 -0.424 0.000 1.183 128 Y HN 0.629 nan 8.280 nan 0.000 0.485 129 N N 4.460 122.703 118.700 -0.762 0.000 2.372 129 N HA 0.468 5.211 4.740 0.005 0.000 0.291 129 N C -1.281 173.970 175.510 -0.431 0.000 1.024 129 N CA -0.375 52.423 53.050 -0.419 0.000 0.873 129 N CB 1.925 40.216 38.487 -0.326 0.000 1.206 129 N HN 0.680 nan 8.380 nan 0.000 0.486 130 S N 0.889 116.590 115.700 0.002 0.000 2.638 130 S HA 0.622 5.095 4.470 0.005 0.000 0.274 130 S C -0.882 173.820 174.600 0.169 0.000 1.157 130 S CA -0.828 57.456 58.200 0.139 0.000 0.826 130 S CB 1.213 64.690 63.200 0.462 0.000 1.139 130 S HN 0.377 nan 8.310 nan 0.000 0.474 131 I N 1.696 122.355 120.570 0.148 0.000 2.460 131 I HA 0.652 4.825 4.170 0.005 0.000 0.298 131 I C 1.185 177.385 176.117 0.139 0.000 0.989 131 I CA 0.309 61.678 61.300 0.116 0.000 1.173 131 I CB 1.103 39.134 38.000 0.052 0.000 1.338 131 I HN 1.265 nan 8.210 nan 0.000 0.456 132 G N 4.533 113.413 108.800 0.133 0.000 2.650 132 G HA2 -0.229 3.734 3.960 0.005 0.000 0.264 132 G HA3 -0.229 3.734 3.960 0.005 0.000 0.264 132 G C 0.043 175.017 174.900 0.124 0.000 1.263 132 G CA 0.103 45.250 45.100 0.079 0.000 0.960 132 G HN 0.874 nan 8.290 nan 0.000 0.548 133 T N -1.635 112.978 114.554 0.099 0.000 2.858 133 T HA 0.737 5.090 4.350 0.005 0.000 0.285 133 T C 0.125 174.942 174.700 0.195 0.000 1.052 133 T CA -0.362 61.846 62.100 0.179 0.000 1.009 133 T CB 1.876 70.782 68.868 0.063 0.000 1.241 133 T HN 0.940 nan 8.240 nan 0.000 0.542 134 I N 3.488 124.184 120.570 0.210 0.000 2.276 134 I HA 0.306 4.479 4.170 0.005 0.000 0.290 134 I C -0.077 176.088 176.117 0.081 0.000 1.109 134 I CA -0.668 60.639 61.300 0.012 0.000 1.229 134 I CB -0.415 37.394 38.000 -0.319 0.000 1.452 134 I HN 0.642 nan 8.210 nan 0.000 0.497 135 N N 4.038 122.815 118.700 0.127 0.000 2.989 135 N HA 0.179 4.922 4.740 0.005 0.000 0.338 135 N C 0.615 176.206 175.510 0.135 0.000 1.369 135 N CA -0.743 52.382 53.050 0.124 0.000 0.794 135 N CB 0.258 38.812 38.487 0.111 0.000 1.359 135 N HN 0.209 nan 8.380 nan 0.000 0.609 136 Q N -0.384 119.496 119.800 0.134 0.000 2.061 136 Q HA -0.199 4.145 4.340 0.005 0.000 0.204 136 Q C 1.822 177.895 176.000 0.121 0.000 0.984 136 Q CA 2.015 57.898 55.803 0.132 0.000 0.846 136 Q CB -0.396 28.419 28.738 0.128 0.000 0.902 136 Q HN 0.749 nan 8.270 nan 0.000 0.421 137 Q N -1.077 118.795 119.800 0.120 0.000 2.084 137 Q HA -0.169 4.174 4.340 0.005 0.000 0.202 137 Q C 1.841 177.945 176.000 0.173 0.000 0.978 137 Q CA 1.537 57.415 55.803 0.125 0.000 0.844 137 Q CB -0.296 28.509 28.738 0.112 0.000 0.898 137 Q HN 0.490 nan 8.270 nan 0.000 0.426 138 A N 0.595 123.546 122.820 0.219 0.000 1.902 138 A HA -0.178 4.145 4.320 0.005 0.000 0.217 138 A C 2.033 179.828 177.584 0.351 0.000 1.181 138 A CA 1.458 53.702 52.037 0.346 0.000 0.623 138 A CB -0.433 18.814 19.000 0.411 0.000 0.818 138 A HN 0.399 nan 8.150 nan 0.000 0.443 139 M N -0.005 119.743 119.600 0.246 0.000 2.175 139 M HA -0.096 4.387 4.480 0.005 0.000 0.264 139 M C 1.325 177.674 176.300 0.082 0.000 1.063 139 M CA 1.288 56.677 55.300 0.150 0.000 1.119 139 M CB -1.342 31.279 32.600 0.034 0.000 1.377 139 M HN 0.369 nan 8.290 nan 0.000 0.415 140 D N 0.030 120.486 120.400 0.094 0.000 2.144 140 D HA -0.160 4.483 4.640 0.005 0.000 0.199 140 D C 1.970 178.342 176.300 0.119 0.000 0.984 140 D CA 1.065 55.111 54.000 0.076 0.000 0.834 140 D CB -0.230 40.606 40.800 0.059 0.000 0.955 140 D HN 0.502 nan 8.370 nan 0.000 0.465 141 Q N -0.395 119.494 119.800 0.149 0.000 2.297 141 Q HA -0.041 4.303 4.340 0.005 0.000 0.204 141 Q C 1.323 177.358 176.000 0.059 0.000 0.962 141 Q CA 0.250 56.161 55.803 0.180 0.000 0.879 141 Q CB 0.167 29.061 28.738 0.259 0.000 0.947 141 Q HN 0.110 nan 8.270 nan 0.000 0.462 142 L N 0.482 121.694 121.223 -0.019 0.000 2.728 142 L HA 0.052 4.395 4.340 0.005 0.000 0.235 142 L C 1.105 177.738 176.870 -0.395 0.000 1.197 142 L CA 0.116 54.801 54.840 -0.257 0.000 0.992 142 L CB -0.520 41.327 42.059 -0.354 0.000 1.263 142 L HN 0.207 nan 8.230 nan 0.000 0.484 143 Y N -2.439 117.610 120.300 -0.418 0.000 2.384 143 Y HA -0.273 4.280 4.550 0.005 0.000 0.289 143 Y C 1.605 177.248 175.900 -0.428 0.000 1.152 143 Y CA 1.359 59.225 58.100 -0.390 0.000 1.258 143 Y CB -1.475 36.762 38.460 -0.371 0.000 0.979 143 Y HN 0.259 nan 8.280 nan 0.000 0.549 144 Y N -0.048 119.562 120.300 -1.149 0.000 2.241 144 Y HA -0.230 4.324 4.550 0.005 0.000 0.286 144 Y C 2.742 178.193 175.900 -0.748 0.000 1.166 144 Y CA 1.310 58.739 58.100 -1.118 0.000 1.203 144 Y CB -0.966 36.434 38.460 -1.766 0.000 0.977 144 Y HN 0.204 nan 8.280 nan 0.000 0.529 145 V N 0.432 120.046 119.914 -0.500 0.000 2.594 145 V HA -0.241 3.882 4.120 0.005 0.000 0.253 145 V C 2.224 178.372 176.094 0.090 0.000 1.069 145 V CA 2.481 64.741 62.300 -0.066 0.000 1.082 145 V CB -0.724 31.077 31.823 -0.037 0.000 0.680 145 V HN 0.723 nan 8.190 nan 0.000 0.469 146 T N -3.620 110.944 114.554 0.015 0.000 3.148 146 T HA 0.046 4.400 4.350 0.005 0.000 0.253 146 T C 1.228 176.032 174.700 0.173 0.000 1.134 146 T CA 0.956 63.115 62.100 0.097 0.000 1.051 146 T CB -0.144 68.760 68.868 0.059 0.000 0.959 146 T HN 0.657 nan 8.240 nan 0.000 0.525 147 E N 0.165 120.456 120.200 0.151 0.000 2.498 147 E HA 0.314 4.667 4.350 0.005 0.000 0.203 147 E C 1.625 178.342 176.600 0.195 0.000 1.013 147 E CA -0.214 56.309 56.400 0.206 0.000 0.927 147 E CB 0.090 29.855 29.700 0.109 0.000 1.012 147 E HN 0.436 nan 8.360 nan 0.000 0.482 148 L N 1.148 122.502 121.223 0.217 0.000 2.042 148 L HA -0.189 4.154 4.340 0.005 0.000 0.210 148 L C 2.749 179.764 176.870 0.241 0.000 1.076 148 L CA 1.846 56.817 54.840 0.219 0.000 0.749 148 L CB -0.946 41.280 42.059 0.278 0.000 0.893 148 L HN 0.284 nan 8.230 nan 0.000 0.432 149 T N -4.539 110.129 114.554 0.189 0.000 2.977 149 T HA -0.184 4.169 4.350 0.005 0.000 0.271 149 T C 1.534 176.152 174.700 -0.137 0.000 1.105 149 T CA 1.039 63.138 62.100 -0.002 0.000 1.116 149 T CB -0.384 68.348 68.868 -0.227 0.000 0.878 149 T HN 0.409 nan 8.240 nan 0.000 0.509 150 H N 0.405 119.556 119.070 0.135 0.000 2.648 150 H HA 0.358 4.917 4.556 0.005 0.000 0.265 150 H C 1.781 177.161 175.328 0.087 0.000 0.961 150 H CA 0.182 56.282 56.048 0.086 0.000 1.185 150 H CB 0.471 30.253 29.762 0.034 0.000 1.449 150 H HN 0.427 nan 8.280 nan 0.000 0.523 151 R N 0.060 120.676 120.500 0.192 0.000 2.446 151 R HA 0.349 4.692 4.340 0.005 0.000 0.254 151 R C -0.103 176.386 176.300 0.314 0.000 0.918 151 R CA 0.134 56.364 56.100 0.217 0.000 1.069 151 R CB 1.551 31.850 30.300 -0.002 0.000 1.194 151 R HN 0.024 nan 8.270 nan 0.000 0.534 152 I N 0.783 121.490 120.570 0.229 0.000 2.533 152 I HA 0.354 4.527 4.170 0.005 0.000 0.290 152 I C -0.781 175.509 176.117 0.289 0.000 1.056 152 I CA -1.077 60.328 61.300 0.174 0.000 1.057 152 I CB 2.364 40.345 38.000 -0.032 0.000 1.240 152 I HN -0.181 nan 8.210 nan 0.000 0.423 153 R N 2.998 123.635 120.500 0.228 0.000 2.494 153 R HA 0.507 4.850 4.340 0.005 0.000 0.305 153 R C 0.045 176.480 176.300 0.224 0.000 0.959 153 R CA -0.213 56.025 56.100 0.230 0.000 0.864 153 R CB 1.840 32.229 30.300 0.149 0.000 1.159 153 R HN 0.668 nan 8.270 nan 0.000 0.446 154 S N 2.385 118.247 115.700 0.270 0.000 2.356 154 S HA 0.101 4.574 4.470 0.005 0.000 0.219 154 S C -0.114 174.519 174.600 0.054 0.000 1.036 154 S CA 0.738 59.056 58.200 0.197 0.000 0.965 154 S CB 0.057 63.456 63.200 0.333 0.000 0.864 154 S HN 0.481 nan 8.310 nan 0.000 0.471 155 K N 1.687 122.126 120.400 0.065 0.000 2.110 155 K HA 0.493 4.816 4.320 0.005 0.000 0.263 155 K C -0.006 176.617 176.600 0.038 0.000 0.975 155 K CA -0.320 55.989 56.287 0.037 0.000 0.895 155 K CB 1.342 33.861 32.500 0.031 0.000 1.060 155 K HN 0.035 nan 8.250 nan 0.000 0.448 168 S N -0.433 114.778 115.700 -0.816 0.000 2.493 168 S HA -0.081 4.392 4.470 0.005 0.000 0.243 168 S C 2.078 176.015 174.600 -1.104 0.000 0.991 168 S CA 0.686 57.821 58.200 -1.774 0.000 0.957 168 S CB -0.207 62.191 63.200 -1.336 0.000 0.756 168 S HN 0.504 nan 8.310 nan 0.000 0.521 169 A N 1.736 124.246 122.820 -0.518 0.000 2.121 169 A HA -0.034 4.289 4.320 0.005 0.000 0.218 169 A C 1.706 179.149 177.584 -0.236 0.000 1.154 169 A CA 1.344 53.213 52.037 -0.281 0.000 0.679 169 A CB -0.410 18.493 19.000 -0.163 0.000 0.795 169 A HN 0.546 nan 8.150 nan 0.000 0.458 170 D N -1.157 119.102 120.400 -0.234 0.000 2.348 170 D HA 0.068 4.711 4.640 0.005 0.000 0.211 170 D C 1.436 177.682 176.300 -0.090 0.000 0.998 170 D CA 0.066 54.041 54.000 -0.041 0.000 0.873 170 D CB -0.366 40.517 40.800 0.137 0.000 0.925 170 D HN 0.618 nan 8.370 nan 0.000 0.524 171 F N 0.702 120.258 119.950 -0.656 0.000 2.087 171 F HA -0.236 4.294 4.527 0.005 0.000 0.299 171 F C 2.513 177.491 175.800 -1.370 0.000 1.100 171 F CA 0.399 57.485 58.000 -1.523 0.000 1.226 171 F CB -0.249 37.503 39.000 -2.079 0.000 0.983 171 F HN -0.103 nan 8.300 nan 0.000 0.479 172 V N 0.341 119.932 119.914 -0.539 0.000 2.688 172 V HA -0.261 3.862 4.120 0.005 0.000 0.256 172 V C 2.275 178.265 176.094 -0.174 0.000 1.084 172 V CA 2.222 64.335 62.300 -0.312 0.000 1.103 172 V CB -0.511 31.232 31.823 -0.133 0.000 0.688 172 V HN 0.445 nan 8.190 nan 0.000 0.480 173 S N -0.079 115.543 115.700 -0.131 0.000 2.489 173 S HA -0.061 4.412 4.470 0.005 0.000 0.228 173 S C 1.435 176.133 174.600 0.163 0.000 0.995 173 S CA 1.216 59.444 58.200 0.046 0.000 0.934 173 S CB -0.324 62.952 63.200 0.126 0.000 0.771 173 S HN 0.866 nan 8.310 nan 0.000 0.522 174 F N -2.198 117.797 119.950 0.075 0.000 2.871 174 F HA 0.607 5.137 4.527 0.005 0.000 0.344 174 F C -0.071 175.856 175.800 0.212 0.000 1.078 174 F CA -1.703 56.371 58.000 0.124 0.000 1.149 174 F CB -0.092 38.973 39.000 0.109 0.000 1.087 174 F HN -0.077 nan 8.300 nan 0.000 0.557 175 F N 4.903 124.588 119.950 -0.442 0.000 2.496 175 F HA 0.387 4.917 4.527 0.005 0.000 0.344 175 F C -1.651 174.124 175.800 -0.043 0.000 1.155 175 F CA -3.109 54.672 58.000 -0.364 0.000 1.302 175 F CB 0.075 38.664 39.000 -0.685 0.000 1.159 175 F HN -0.105 nan 8.300 nan 0.000 0.595 176 P HA 0.066 nan 4.420 nan 0.000 0.274 176 P C -0.930 176.624 177.300 0.423 0.000 1.246 176 P CA -0.473 62.790 63.100 0.272 0.000 0.795 176 P CB 0.754 32.611 31.700 0.262 0.000 1.006 177 D N 0.462 121.072 120.400 0.351 0.000 2.382 177 D HA 0.044 4.687 4.640 0.005 0.000 0.240 177 D C -0.916 175.652 176.300 0.447 0.000 1.146 177 D CA -0.038 54.194 54.000 0.386 0.000 0.897 177 D CB 0.485 41.460 40.800 0.291 0.000 1.197 177 D HN 0.196 nan 8.370 nan 0.000 0.432 178 F N 1.437 121.536 119.950 0.247 0.000 2.415 178 F HA 0.383 4.913 4.527 0.006 0.000 0.348 178 F C -1.030 174.872 175.800 0.171 0.000 1.119 178 F CA -0.664 57.384 58.000 0.080 0.000 1.069 178 F CB 1.312 40.148 39.000 -0.274 0.000 1.124 178 F HN 0.137 nan 8.300 nan 0.000 0.472 179 V N 6.319 125.979 119.914 -0.423 0.000 2.531 179 V HA 0.228 4.351 4.120 0.005 0.000 0.301 179 V C -1.345 174.554 176.094 -0.325 0.000 1.034 179 V CA -0.838 61.373 62.300 -0.147 0.000 0.865 179 V CB 1.694 33.627 31.823 0.184 0.000 0.995 179 V HN 0.764 nan 8.190 nan 0.000 0.424 180 W N 5.316 126.488 121.300 -0.214 0.000 2.361 180 W HA 0.596 5.259 4.660 0.005 0.000 0.314 180 W C 0.136 176.714 176.519 0.098 0.000 1.041 180 W CA -0.859 56.465 57.345 -0.034 0.000 1.241 180 W CB 1.639 31.216 29.460 0.194 0.000 1.279 180 W HN 0.678 nan 8.180 nan 0.000 0.436 181 T N 3.988 118.839 114.554 0.496 0.000 2.767 181 T HA 0.659 5.012 4.350 0.005 0.000 0.284 181 T C -0.433 174.492 174.700 0.375 0.000 0.973 181 T CA -0.688 61.639 62.100 0.380 0.000 0.996 181 T CB 1.411 70.327 68.868 0.080 0.000 0.927 181 T HN 0.320 nan 8.240 nan 0.000 0.456 182 L N 3.862 125.280 121.223 0.325 0.000 2.295 182 L HA 0.485 4.828 4.340 0.005 0.000 0.281 182 L C 0.548 177.625 176.870 0.344 0.000 1.018 182 L CA -1.075 53.928 54.840 0.272 0.000 0.841 182 L CB 0.910 43.065 42.059 0.160 0.000 1.218 182 L HN 0.430 nan 8.230 nan 0.000 0.424 183 R N 2.158 122.790 120.500 0.219 0.000 2.490 183 R HA 0.154 4.497 4.340 0.005 0.000 0.278 183 R C -0.131 176.270 176.300 0.169 0.000 1.069 183 R CA -0.479 55.717 56.100 0.160 0.000 1.080 183 R CB 0.565 30.852 30.300 -0.022 0.000 1.030 183 R HN 0.568 nan 8.270 nan 0.000 0.491 184 D N 0.900 121.396 120.400 0.161 0.000 2.723 184 D HA -0.242 4.401 4.640 0.005 0.000 0.236 184 D C -0.360 176.023 176.300 0.139 0.000 1.138 184 D CA 0.674 54.733 54.000 0.100 0.000 0.676 184 D CB -1.505 39.304 40.800 0.014 0.000 1.069 184 D HN 0.387 nan 8.370 nan 0.000 0.430 185 F N 1.413 121.387 119.950 0.041 0.000 2.593 185 F HA 0.004 4.534 4.527 0.005 0.000 0.393 185 F C 1.856 177.634 175.800 -0.036 0.000 1.037 185 F CA 0.655 58.647 58.000 -0.014 0.000 1.195 185 F CB 0.586 39.561 39.000 -0.042 0.000 1.034 185 F HN 0.010 nan 8.300 nan 0.000 0.552 186 S N 4.844 120.245 115.700 -0.499 0.000 2.503 186 S HA 0.197 4.670 4.470 0.005 0.000 0.217 186 S C 0.640 174.957 174.600 -0.471 0.000 0.999 186 S CA -0.177 57.802 58.200 -0.369 0.000 0.914 186 S CB -0.269 62.774 63.200 -0.262 0.000 0.782 186 S HN 0.483 nan 8.310 nan 0.000 0.520 187 L N 2.635 123.291 121.223 -0.944 0.000 2.439 187 L HA 0.401 4.744 4.340 0.005 0.000 0.261 187 L C -0.812 175.910 176.870 -0.246 0.000 1.153 187 L CA -0.681 53.785 54.840 -0.623 0.000 0.808 187 L CB 0.467 42.066 42.059 -0.767 0.000 1.126 187 L HN 0.268 nan 8.230 nan 0.000 0.460 188 D N 1.537 121.877 120.400 -0.101 0.000 2.461 188 D HA 0.490 5.133 4.640 0.005 0.000 0.240 188 D C -0.333 175.979 176.300 0.020 0.000 1.094 188 D CA -0.443 53.554 54.000 -0.005 0.000 0.868 188 D CB 0.808 41.595 40.800 -0.022 0.000 1.062 188 D HN 0.191 nan 8.370 nan 0.000 0.530 195 P HA -0.150 nan 4.420 nan 0.000 0.219 195 P C -0.385 176.952 177.300 0.062 0.000 1.151 195 P CA 1.346 64.470 63.100 0.039 0.000 0.850 195 P CB 0.326 32.042 31.700 0.027 0.000 0.784 196 L N -1.229 120.031 121.223 0.062 0.000 4.467 196 L HA 0.076 4.419 4.340 0.005 0.000 0.251 196 L C -0.489 176.414 176.870 0.056 0.000 1.070 196 L CA -0.084 54.813 54.840 0.096 0.000 1.338 196 L CB 0.100 42.232 42.059 0.121 0.000 1.985 196 L HN -0.053 nan 8.230 nan 0.000 0.676 197 T N 1.356 115.932 114.554 0.037 0.000 2.847 197 T HA 0.582 4.935 4.350 0.005 0.000 0.279 197 T C -1.977 172.703 174.700 -0.033 0.000 0.984 197 T CA -1.453 60.633 62.100 -0.024 0.000 0.988 197 T CB 1.508 70.348 68.868 -0.047 0.000 1.040 197 T HN 0.357 nan 8.240 nan 0.000 0.528 198 P HA -0.078 nan 4.420 nan 0.000 0.215 198 P C 1.134 178.388 177.300 -0.077 0.000 1.157 198 P CA 1.023 64.022 63.100 -0.167 0.000 0.868 198 P CB -0.002 31.506 31.700 -0.320 0.000 0.788 199 D N -0.476 119.846 120.400 -0.130 0.000 2.144 199 D HA -0.160 4.483 4.640 0.005 0.000 0.199 199 D C 1.812 178.082 176.300 -0.051 0.000 0.984 199 D CA 1.121 55.061 54.000 -0.101 0.000 0.834 199 D CB -0.390 40.335 40.800 -0.125 0.000 0.955 199 D HN 0.373 nan 8.370 nan 0.000 0.465 200 E N -0.442 119.747 120.200 -0.019 0.000 2.150 200 E HA -0.176 4.177 4.350 0.005 0.000 0.193 200 E C 1.939 178.594 176.600 0.091 0.000 0.985 200 E CA 0.387 56.779 56.400 -0.014 0.000 0.814 200 E CB -0.162 29.569 29.700 0.052 0.000 0.752 200 E HN 0.332 nan 8.360 nan 0.000 0.466 201 Y N 1.609 121.927 120.300 0.030 0.000 2.145 201 Y HA -0.225 4.328 4.550 0.006 0.000 0.286 201 Y C 2.143 178.064 175.900 0.036 0.000 1.145 201 Y CA 1.186 59.333 58.100 0.078 0.000 1.148 201 Y CB -0.311 38.154 38.460 0.008 0.000 0.981 201 Y HN 0.039 nan 8.280 nan 0.000 0.507 202 L N -0.173 120.982 121.223 -0.113 0.000 2.046 202 L HA -0.161 4.182 4.340 0.005 0.000 0.208 202 L C 2.212 178.995 176.870 -0.146 0.000 1.077 202 L CA 2.633 57.363 54.840 -0.183 0.000 0.747 202 L CB -1.337 40.706 42.059 -0.027 0.000 0.896 202 L HN 0.276 nan 8.230 nan 0.000 0.432 203 T N -1.181 113.297 114.554 -0.126 0.000 2.684 203 T HA -0.248 4.105 4.350 0.005 0.000 0.267 203 T C 1.748 176.342 174.700 -0.178 0.000 1.036 203 T CA 2.202 64.200 62.100 -0.170 0.000 1.148 203 T CB -0.573 68.144 68.868 -0.251 0.000 0.863 203 T HN 0.421 nan 8.240 nan 0.000 0.436 204 Y N 1.255 121.499 120.300 -0.094 0.000 2.242 204 Y HA -0.126 4.427 4.550 0.005 0.000 0.291 204 Y C 3.037 178.864 175.900 -0.122 0.000 1.137 204 Y CA 0.779 58.831 58.100 -0.079 0.000 1.181 204 Y CB -0.169 38.259 38.460 -0.053 0.000 0.989 204 Y HN 0.140 nan 8.280 nan 0.000 0.527 205 S N 0.103 115.739 115.700 -0.107 0.000 2.419 205 S HA -0.127 4.346 4.470 0.005 0.000 0.233 205 S C 1.549 176.092 174.600 -0.095 0.000 1.016 205 S CA 0.939 59.029 58.200 -0.184 0.000 0.974 205 S CB -0.322 62.609 63.200 -0.447 0.000 0.786 205 S HN 0.356 nan 8.310 nan 0.000 0.492 206 L N 0.750 121.924 121.223 -0.082 0.000 2.611 206 L HA 0.136 4.480 4.340 0.005 0.000 0.229 206 L C 0.361 177.189 176.870 -0.070 0.000 1.137 206 L CA 0.097 54.887 54.840 -0.085 0.000 0.901 206 L CB -0.070 41.940 42.059 -0.082 0.000 1.098 206 L HN 0.013 nan 8.230 nan 0.000 0.456 207 K N 1.645 122.049 120.400 0.006 0.000 2.326 207 K HA 0.298 4.621 4.320 0.005 0.000 0.275 207 K C -0.041 176.602 176.600 0.072 0.000 1.018 207 K CA -0.071 56.236 56.287 0.032 0.000 0.962 207 K CB 1.352 33.933 32.500 0.135 0.000 0.953 207 K HN 0.105 nan 8.250 nan 0.000 0.475 208 L N 1.844 123.006 121.223 -0.101 0.000 2.456 208 L HA 0.299 4.642 4.340 0.005 0.000 0.257 208 L C 0.744 177.729 176.870 0.192 0.000 1.162 208 L CA -0.471 54.320 54.840 -0.081 0.000 0.808 208 L CB 0.327 41.979 42.059 -0.677 0.000 1.136 208 L HN 0.345 nan 8.230 nan 0.000 0.466 209 K N 1.308 121.864 120.400 0.260 0.000 2.185 209 K HA 0.333 4.657 4.320 0.005 0.000 0.269 209 K C -0.696 176.082 176.600 0.296 0.000 0.987 209 K CA -0.645 55.735 56.287 0.155 0.000 0.865 209 K CB 1.384 33.793 32.500 -0.151 0.000 1.090 209 K HN 0.405 nan 8.250 nan 0.000 0.450 210 K N 1.012 121.549 120.400 0.229 0.000 2.168 210 K HA 0.446 4.770 4.320 0.005 0.000 0.258 210 K C 0.083 176.719 176.600 0.061 0.000 1.010 210 K CA -0.209 56.155 56.287 0.129 0.000 0.929 210 K CB 1.005 33.469 32.500 -0.061 0.000 0.998 210 K HN 0.839 nan 8.250 nan 0.000 0.479 211 G N -0.224 108.599 108.800 0.039 0.000 2.587 211 G HA2 -0.163 3.800 3.960 0.005 0.000 0.686 211 G HA3 -0.163 3.800 3.960 0.005 0.000 0.686 211 G C 0.016 174.943 174.900 0.044 0.000 1.236 211 G CA -0.313 44.799 45.100 0.021 0.000 0.820 211 G HN 0.593 nan 8.290 nan 0.000 0.645 212 T N -2.182 112.389 114.554 0.029 0.000 3.228 212 T HA 0.588 4.942 4.350 0.005 0.000 0.278 212 T C 1.151 175.868 174.700 0.028 0.000 1.014 212 T CA 0.921 63.042 62.100 0.035 0.000 0.904 212 T CB -0.171 68.713 68.868 0.027 0.000 1.110 212 T HN 1.991 nan 8.240 nan 0.000 0.541 213 S N 0.540 116.254 115.700 0.023 0.000 2.579 213 S HA 0.149 4.622 4.470 0.005 0.000 0.275 213 S C 1.334 175.951 174.600 0.027 0.000 1.345 213 S CA -0.600 57.611 58.200 0.018 0.000 1.031 213 S CB 1.467 64.672 63.200 0.008 0.000 0.892 213 S HN 0.477 nan 8.310 nan 0.000 0.529 214 Q N 1.099 120.913 119.800 0.023 0.000 2.112 214 Q HA -0.213 4.130 4.340 0.005 0.000 0.206 214 Q C 1.774 177.798 176.000 0.039 0.000 0.987 214 Q CA 1.387 57.207 55.803 0.028 0.000 0.858 214 Q CB -0.144 28.605 28.738 0.019 0.000 0.905 214 Q HN 0.694 nan 8.270 nan 0.000 0.420 215 K N 0.489 120.910 120.400 0.036 0.000 2.211 215 K HA -0.140 4.183 4.320 0.005 0.000 0.203 215 K C 1.189 177.840 176.600 0.085 0.000 1.050 215 K CA 1.545 57.863 56.287 0.052 0.000 0.945 215 K CB -0.040 32.479 32.500 0.032 0.000 0.732 215 K HN 0.296 nan 8.250 nan 0.000 0.451 216 D N 0.414 120.853 120.400 0.066 0.000 2.103 216 D HA -0.083 4.560 4.640 0.005 0.000 0.199 216 D C 1.687 178.078 176.300 0.152 0.000 0.978 216 D CA 1.012 55.067 54.000 0.091 0.000 0.829 216 D CB 0.103 40.932 40.800 0.049 0.000 0.981 216 D HN 0.313 nan 8.370 nan 0.000 0.464 217 E N -0.173 120.088 120.200 0.101 0.000 2.153 217 E HA -0.123 4.230 4.350 0.005 0.000 0.194 217 E C 1.809 178.459 176.600 0.084 0.000 0.988 217 E CA 1.163 57.614 56.400 0.085 0.000 0.811 217 E CB -0.072 29.662 29.700 0.056 0.000 0.746 217 E HN 0.234 nan 8.360 nan 0.000 0.466 218 T N 0.837 115.447 114.554 0.093 0.000 2.821 218 T HA -0.139 4.214 4.350 0.005 0.000 0.267 218 T C 1.465 176.225 174.700 0.101 0.000 1.046 218 T CA 0.858 63.005 62.100 0.078 0.000 1.139 218 T CB -0.279 68.633 68.868 0.074 0.000 0.871 218 T HN 0.191 nan 8.240 nan 0.000 0.454 219 F N 2.614 122.566 119.950 0.003 0.000 2.163 219 F HA -0.018 4.512 4.527 0.005 0.000 0.297 219 F C 2.010 177.802 175.800 -0.014 0.000 1.094 219 F CA 0.915 58.917 58.000 0.003 0.000 1.290 219 F CB -0.169 38.837 39.000 0.011 0.000 1.017 219 F HN 0.041 nan 8.300 nan 0.000 0.483 220 N N 0.647 119.436 118.700 0.148 0.000 2.354 220 N HA -0.104 4.640 4.740 0.005 0.000 0.179 220 N C 1.896 177.350 175.510 -0.094 0.000 1.021 220 N CA 0.852 53.909 53.050 0.012 0.000 0.887 220 N CB -0.533 37.996 38.487 0.069 0.000 0.974 220 N HN 0.296 nan 8.380 nan 0.000 0.437 221 L N 3.206 124.393 121.223 -0.061 0.000 1.963 221 L HA -0.116 4.227 4.340 0.005 0.000 0.220 221 L C -0.754 176.038 176.870 -0.131 0.000 1.076 221 L CA 2.300 57.094 54.840 -0.077 0.000 0.772 221 L CB -1.619 40.423 42.059 -0.028 0.000 0.892 221 L HN 0.105 nan 8.230 nan 0.000 0.435 222 P HA -0.201 nan 4.420 nan 0.000 0.218 222 P C 1.422 178.601 177.300 -0.202 0.000 1.148 222 P CA 1.700 64.706 63.100 -0.157 0.000 0.822 222 P CB -0.184 31.431 31.700 -0.141 0.000 0.784 223 R N -0.509 119.856 120.500 -0.225 0.000 2.075 223 R HA 0.028 4.371 4.340 0.005 0.000 0.232 223 R C 2.724 178.882 176.300 -0.236 0.000 1.126 223 R CA 0.899 56.864 56.100 -0.224 0.000 0.963 223 R CB -0.881 29.269 30.300 -0.250 0.000 0.858 223 R HN 0.225 nan 8.270 nan 0.000 0.435 224 L N -0.039 121.036 121.223 -0.247 0.000 2.046 224 L HA -0.240 4.103 4.340 0.005 0.000 0.208 224 L C 2.563 179.166 176.870 -0.445 0.000 1.077 224 L CA 1.058 55.726 54.840 -0.286 0.000 0.747 224 L CB -0.370 41.546 42.059 -0.238 0.000 0.896 224 L HN 0.346 nan 8.230 nan 0.000 0.432 225 C N -0.103 118.894 119.300 -0.506 0.000 2.432 225 C HA -0.178 4.286 4.460 0.005 0.000 0.277 225 C C 2.685 177.320 174.990 -0.592 0.000 1.249 225 C CA 0.560 59.042 59.018 -0.894 0.000 1.725 225 C CB -0.664 26.820 27.740 -0.425 0.000 2.028 225 C HN 0.425 nan 8.230 nan 0.000 0.477 226 I N 0.481 120.881 120.570 -0.284 0.000 2.179 226 I HA -0.227 3.946 4.170 0.005 0.000 0.242 226 I C 2.783 178.844 176.117 -0.093 0.000 1.088 226 I CA 1.620 62.807 61.300 -0.187 0.000 1.357 226 I CB -0.537 37.224 38.000 -0.398 0.000 1.051 226 I HN 0.341 nan 8.210 nan 0.000 0.409 227 R N 0.812 121.209 120.500 -0.171 0.000 2.096 227 R HA -0.137 4.207 4.340 0.005 0.000 0.235 227 R C 2.115 178.355 176.300 -0.101 0.000 1.127 227 R CA 1.236 57.266 56.100 -0.117 0.000 0.968 227 R CB -0.152 30.062 30.300 -0.144 0.000 0.861 227 R HN 0.379 nan 8.270 nan 0.000 0.440 228 K N -0.773 119.498 120.400 -0.214 0.000 2.323 228 K HA 0.095 4.419 4.320 0.005 0.000 0.197 228 K C 1.573 178.177 176.600 0.006 0.000 1.043 228 K CA 0.598 56.791 56.287 -0.156 0.000 0.997 228 K CB 0.325 32.684 32.500 -0.236 0.000 0.807 228 K HN 0.160 nan 8.250 nan 0.000 0.497 229 F N -0.055 119.793 119.950 -0.170 0.000 2.446 229 F HA 0.139 4.669 4.527 0.005 0.000 0.292 229 F C 0.444 175.897 175.800 -0.579 0.000 1.096 229 F CA -0.370 57.338 58.000 -0.486 0.000 1.438 229 F CB 0.313 38.986 39.000 -0.545 0.000 1.107 229 F HN -0.169 nan 8.300 nan 0.000 0.546 230 F N 2.017 122.059 119.950 0.153 0.000 2.410 230 F HA 0.270 4.800 4.527 0.006 0.000 0.349 230 F C -1.381 174.486 175.800 0.111 0.000 1.117 230 F CA -2.889 55.217 58.000 0.176 0.000 1.104 230 F CB 0.332 39.445 39.000 0.188 0.000 1.122 230 F HN -0.290 nan 8.300 nan 0.000 0.483 231 P HA -0.138 nan 4.420 nan 0.000 0.218 231 P C -0.379 177.029 177.300 0.178 0.000 1.149 231 P CA 1.439 64.635 63.100 0.160 0.000 0.817 231 P CB 0.570 32.351 31.700 0.134 0.000 0.785 232 K N -0.740 119.809 120.400 0.248 0.000 2.508 232 K HA 0.522 4.845 4.320 0.005 0.000 0.260 232 K C -0.784 175.990 176.600 0.291 0.000 0.949 232 K CA -0.770 55.652 56.287 0.226 0.000 0.834 232 K CB 2.275 34.902 32.500 0.212 0.000 1.365 232 K HN -0.283 nan 8.250 nan 0.000 0.437 233 K N 1.420 121.964 120.400 0.240 0.000 2.422 233 K HA 0.500 4.824 4.320 0.005 0.000 0.251 233 K C -1.369 175.340 176.600 0.182 0.000 0.933 233 K CA -0.850 55.609 56.287 0.287 0.000 0.798 233 K CB 1.932 34.582 32.500 0.250 0.000 1.238 233 K HN 0.279 nan 8.250 nan 0.000 0.428 234 K N 0.812 121.310 120.400 0.162 0.000 2.523 234 K HA 0.627 4.950 4.320 0.005 0.000 0.257 234 K C -1.911 174.647 176.600 -0.069 0.000 0.932 234 K CA -0.604 55.651 56.287 -0.053 0.000 0.812 234 K CB 1.765 34.190 32.500 -0.126 0.000 1.326 234 K HN 0.709 nan 8.250 nan 0.000 0.433 235 C N 4.823 123.954 119.300 -0.281 0.000 2.498 235 C HA 0.818 5.281 4.460 0.005 0.000 0.316 235 C C -1.564 173.126 174.990 -0.500 0.000 1.209 235 C CA -0.620 58.289 59.018 -0.182 0.000 1.518 235 C CB -0.263 27.424 27.740 -0.089 0.000 2.147 235 C HN 0.727 nan 8.230 nan 0.000 0.483 236 F N 4.511 124.405 119.950 -0.093 0.000 2.540 236 F HA 0.614 5.144 4.527 0.005 0.000 0.317 236 F C 0.260 175.856 175.800 -0.341 0.000 1.104 236 F CA -0.627 57.221 58.000 -0.253 0.000 0.913 236 F CB 2.082 40.983 39.000 -0.166 0.000 1.170 236 F HN 0.634 nan 8.300 nan 0.000 0.450 237 V N 0.084 119.745 119.914 -0.422 0.000 2.667 237 V HA 0.734 4.857 4.120 0.005 0.000 0.308 237 V C -1.214 174.576 176.094 -0.507 0.000 1.048 237 V CA -0.976 61.073 62.300 -0.418 0.000 0.928 237 V CB 1.842 33.200 31.823 -0.775 0.000 1.004 237 V HN 0.550 nan 8.190 nan 0.000 0.444 238 F N 0.675 120.647 119.950 0.036 0.000 2.576 238 F HA 0.622 5.152 4.527 0.005 0.000 0.313 238 F C 0.242 176.151 175.800 0.181 0.000 1.078 238 F CA -0.723 57.352 58.000 0.126 0.000 0.921 238 F CB 1.729 40.826 39.000 0.161 0.000 1.232 238 F HN 0.534 nan 8.300 nan 0.000 0.459 239 D N 1.010 121.636 120.400 0.377 0.000 2.423 239 D HA 0.297 4.940 4.640 0.005 0.000 0.255 239 D C 0.052 176.444 176.300 0.154 0.000 1.174 239 D CA -0.464 53.675 54.000 0.231 0.000 1.008 239 D CB 0.868 41.774 40.800 0.178 0.000 1.101 239 D HN 0.383 nan 8.370 nan 0.000 0.516 240 R N 0.864 121.359 120.500 -0.008 0.000 2.643 240 R HA 0.093 4.437 4.340 0.005 0.000 0.270 240 R C -1.643 174.402 176.300 -0.425 0.000 1.061 240 R CA -1.053 54.929 56.100 -0.197 0.000 1.107 240 R CB -0.092 30.122 30.300 -0.143 0.000 0.999 240 R HN 0.197 nan 8.270 nan 0.000 0.460 241 P HA -0.151 nan 4.420 nan 0.000 0.214 241 P C 0.334 177.361 177.300 -0.454 0.000 1.162 241 P CA 1.099 63.522 63.100 -1.128 0.000 0.879 241 P CB 0.175 31.186 31.700 -1.147 0.000 0.786 242 V N -6.496 113.211 119.914 -0.346 0.000 3.158 242 V HA 0.522 4.645 4.120 0.005 0.000 0.315 242 V C -0.137 175.918 176.094 -0.066 0.000 1.148 242 V CA -1.175 61.011 62.300 -0.191 0.000 1.042 242 V CB 0.855 32.524 31.823 -0.256 0.000 1.101 242 V HN 0.355 nan 8.190 nan 0.000 0.448 258 L N 1.378 122.640 121.223 0.064 0.000 2.334 258 L HA 0.375 4.718 4.340 0.005 0.000 0.275 258 L C -0.185 176.744 176.870 0.097 0.000 1.036 258 L CA -0.400 54.478 54.840 0.064 0.000 0.807 258 L CB 0.533 42.673 42.059 0.134 0.000 1.231 258 L HN 0.299 nan 8.230 nan 0.000 0.438 259 D N 3.869 124.315 120.400 0.077 0.000 2.525 259 D HA -0.011 4.633 4.640 0.005 0.000 0.235 259 D C -1.345 175.045 176.300 0.150 0.000 1.137 259 D CA -0.489 53.569 54.000 0.096 0.000 0.868 259 D CB 0.447 41.293 40.800 0.076 0.000 1.180 259 D HN 0.364 nan 8.370 nan 0.000 0.465 260 P HA -0.212 nan 4.420 nan 0.000 0.215 260 P C 0.883 178.248 177.300 0.109 0.000 1.157 260 P CA 1.333 64.493 63.100 0.100 0.000 0.874 260 P CB 0.359 32.099 31.700 0.067 0.000 0.790 261 E N -0.711 119.555 120.200 0.110 0.000 2.097 261 E HA -0.194 4.159 4.350 0.005 0.000 0.196 261 E C 1.900 178.588 176.600 0.147 0.000 1.000 261 E CA 1.142 57.604 56.400 0.103 0.000 0.804 261 E CB -1.127 28.630 29.700 0.095 0.000 0.740 261 E HN 0.244 nan 8.360 nan 0.000 0.454 262 F N 0.613 120.597 119.950 0.057 0.000 2.075 262 F HA -0.210 4.319 4.527 0.004 0.000 0.297 262 F C 2.043 177.920 175.800 0.128 0.000 1.113 262 F CA 1.099 59.156 58.000 0.095 0.000 1.218 262 F CB -0.475 38.554 39.000 0.050 0.000 0.984 262 F HN -0.151 nan 8.300 nan 0.000 0.472 263 V N 0.590 120.543 119.914 0.066 0.000 2.392 263 V HA -0.318 3.805 4.120 0.005 0.000 0.249 263 V C 2.429 178.490 176.094 -0.055 0.000 1.059 263 V CA 2.070 64.356 62.300 -0.024 0.000 1.051 263 V CB -0.763 31.116 31.823 0.094 0.000 0.658 263 V HN 0.405 nan 8.190 nan 0.000 0.455 264 Q N -0.534 119.258 119.800 -0.014 0.000 2.230 264 Q HA -0.142 4.201 4.340 0.005 0.000 0.202 264 Q C 2.269 178.244 176.000 -0.042 0.000 0.963 264 Q CA 1.253 57.047 55.803 -0.014 0.000 0.866 264 Q CB -0.193 28.549 28.738 0.007 0.000 0.931 264 Q HN 0.729 nan 8.270 nan 0.000 0.452 265 Q N -0.335 119.420 119.800 -0.075 0.000 2.123 265 Q HA -0.055 4.288 4.340 0.005 0.000 0.199 265 Q C 2.161 178.126 176.000 -0.059 0.000 0.966 265 Q CA 1.125 56.844 55.803 -0.141 0.000 0.845 265 Q CB 0.147 28.745 28.738 -0.234 0.000 0.907 265 Q HN 0.127 nan 8.270 nan 0.000 0.439 266 V N 0.834 120.729 119.914 -0.032 0.000 2.515 266 V HA -0.214 3.909 4.120 0.005 0.000 0.250 266 V C 2.166 178.270 176.094 0.016 0.000 1.058 266 V CA 1.660 63.991 62.300 0.052 0.000 1.064 266 V CB -0.797 30.922 31.823 -0.173 0.000 0.675 266 V HN 0.370 nan 8.190 nan 0.000 0.461 267 A N 0.087 122.885 122.820 -0.037 0.000 1.898 267 A HA -0.205 4.118 4.320 0.005 0.000 0.216 267 A C 1.905 179.458 177.584 -0.052 0.000 1.181 267 A CA 1.880 53.890 52.037 -0.045 0.000 0.620 267 A CB -0.553 18.434 19.000 -0.022 0.000 0.819 267 A HN 0.512 nan 8.150 nan 0.000 0.442 268 D N -1.395 118.990 120.400 -0.025 0.000 2.264 268 D HA -0.058 4.585 4.640 0.005 0.000 0.208 268 D C 1.413 177.681 176.300 -0.054 0.000 0.966 268 D CA 0.850 54.854 54.000 0.007 0.000 0.864 268 D CB -0.238 40.592 40.800 0.049 0.000 0.933 268 D HN 0.509 nan 8.370 nan 0.000 0.499 269 F N 0.591 120.333 119.950 -0.347 0.000 2.118 269 F HA -0.098 4.432 4.527 0.004 0.000 0.293 269 F C 2.030 177.542 175.800 -0.480 0.000 1.102 269 F CA 0.877 58.460 58.000 -0.696 0.000 1.247 269 F CB -0.498 38.175 39.000 -0.544 0.000 1.017 269 F HN -0.054 nan 8.300 nan 0.000 0.475 270 C N 0.249 119.192 119.300 -0.595 0.000 2.425 270 C HA -0.142 4.321 4.460 0.005 0.000 0.277 270 C C 3.019 177.441 174.990 -0.946 0.000 1.280 270 C CA 1.554 59.993 59.018 -0.964 0.000 1.744 270 C CB -1.459 25.851 27.740 -0.718 0.000 1.989 270 C HN 0.591 nan 8.230 nan 0.000 0.491 271 S N -0.659 114.790 115.700 -0.417 0.000 2.368 271 S HA -0.187 4.286 4.470 0.005 0.000 0.225 271 S C 1.583 176.111 174.600 -0.118 0.000 1.030 271 S CA 1.386 59.494 58.200 -0.153 0.000 0.999 271 S CB -0.525 62.661 63.200 -0.023 0.000 0.844 271 S HN 0.739 nan 8.310 nan 0.000 0.459 272 Y N 2.130 122.276 120.300 -0.257 0.000 2.145 272 Y HA -0.138 4.415 4.550 0.005 0.000 0.286 272 Y C 1.989 177.771 175.900 -0.197 0.000 1.145 272 Y CA 1.319 59.339 58.100 -0.134 0.000 1.148 272 Y CB -0.233 38.240 38.460 0.022 0.000 0.981 272 Y HN 0.137 nan 8.280 nan 0.000 0.507 273 I N -0.423 119.948 120.570 -0.331 0.000 2.202 273 I HA -0.322 3.851 4.170 0.005 0.000 0.242 273 I C 2.368 178.416 176.117 -0.115 0.000 1.091 273 I CA 1.629 62.735 61.300 -0.322 0.000 1.368 273 I CB -1.619 36.024 38.000 -0.595 0.000 1.058 273 I HN 0.286 nan 8.210 nan 0.000 0.410 274 F N 0.952 120.784 119.950 -0.196 0.000 2.216 274 F HA -0.195 4.335 4.527 0.004 0.000 0.300 274 F C 2.476 178.270 175.800 -0.010 0.000 1.085 274 F CA 0.836 58.775 58.000 -0.102 0.000 1.326 274 F CB -0.119 38.803 39.000 -0.129 0.000 1.027 274 F HN 0.066 nan 8.300 nan 0.000 0.497 275 S N -1.155 114.585 115.700 0.068 0.000 2.492 275 S HA 0.041 4.514 4.470 0.005 0.000 0.218 275 S C 1.304 175.821 174.600 -0.139 0.000 1.016 275 S CA 0.043 58.223 58.200 -0.034 0.000 0.916 275 S CB 0.058 63.226 63.200 -0.053 0.000 0.791 275 S HN 0.341 nan 8.310 nan 0.000 0.513 276 N N 0.949 119.498 118.700 -0.252 0.000 2.397 276 N HA 0.176 4.920 4.740 0.005 0.000 0.190 276 N C -0.253 175.172 175.510 -0.141 0.000 1.099 276 N CA 0.152 53.022 53.050 -0.300 0.000 0.876 276 N CB 0.318 38.376 38.487 -0.715 0.000 1.143 276 N HN 0.087 nan 8.380 nan 0.000 0.468 277 S N 2.005 117.661 115.700 -0.072 0.000 2.498 277 S HA 0.117 4.590 4.470 0.005 0.000 0.281 277 S C 0.450 175.069 174.600 0.031 0.000 1.265 277 S CA 0.169 58.382 58.200 0.021 0.000 1.071 277 S CB 0.777 64.012 63.200 0.059 0.000 0.894 277 S HN 0.103 nan 8.310 nan 0.000 0.491 278 K N 1.721 122.145 120.400 0.038 0.000 2.090 278 K HA 0.265 4.589 4.320 0.005 0.000 0.250 278 K C 0.362 176.993 176.600 0.053 0.000 1.004 278 K CA -0.540 55.764 56.287 0.027 0.000 0.919 278 K CB 0.422 32.944 32.500 0.036 0.000 1.045 278 K HN 0.395 nan 8.250 nan 0.000 0.471 279 T N 2.096 116.677 114.554 0.046 0.000 2.928 279 T HA -0.020 4.333 4.350 0.005 0.000 0.305 279 T C 0.142 174.885 174.700 0.072 0.000 1.035 279 T CA 0.068 62.219 62.100 0.086 0.000 1.145 279 T CB 0.375 69.310 68.868 0.113 0.000 0.963 279 T HN 0.293 nan 8.240 nan 0.000 0.545 280 K N 3.174 123.618 120.400 0.074 0.000 2.416 280 K HA 0.234 4.558 4.320 0.005 0.000 0.283 280 K C 0.194 176.820 176.600 0.043 0.000 1.037 280 K CA -0.094 56.234 56.287 0.068 0.000 0.995 280 K CB 0.091 32.632 32.500 0.068 0.000 0.938 280 K HN 0.770 nan 8.250 nan 0.000 0.475 281 T N 1.815 116.398 114.554 0.047 0.000 2.906 281 T HA 0.621 4.974 4.350 0.005 0.000 0.295 281 T C -0.368 174.343 174.700 0.018 0.000 1.061 281 T CA -1.067 61.041 62.100 0.014 0.000 1.000 281 T CB 0.755 69.631 68.868 0.012 0.000 1.103 281 T HN 0.359 nan 8.240 nan 0.000 0.486 282 L N 1.530 122.731 121.223 -0.036 0.000 2.304 282 L HA 0.626 4.969 4.340 0.005 0.000 0.268 282 L C 0.760 177.595 176.870 -0.058 0.000 1.010 282 L CA -1.415 53.398 54.840 -0.045 0.000 0.813 282 L CB 1.819 43.822 42.059 -0.094 0.000 1.315 282 L HN 1.017 nan 8.230 nan 0.000 0.445 283 S N -0.146 115.524 115.700 -0.049 0.000 2.573 283 S HA 0.222 4.696 4.470 0.005 0.000 0.297 283 S C 0.995 175.554 174.600 -0.069 0.000 1.280 283 S CA 0.089 58.269 58.200 -0.033 0.000 1.061 283 S CB 0.442 63.627 63.200 -0.025 0.000 0.812 283 S HN 1.150 nan 8.310 nan 0.000 0.500 284 G N 1.976 110.750 108.800 -0.044 0.000 2.175 284 G HA2 0.177 4.141 3.960 0.005 0.000 0.244 284 G HA3 0.177 4.141 3.960 0.005 0.000 0.244 284 G C 1.116 175.967 174.900 -0.081 0.000 0.982 284 G CA 0.382 45.447 45.100 -0.059 0.000 0.641 284 G HN 2.474 nan 8.290 nan 0.000 0.527 285 G N -0.684 108.073 108.800 -0.072 0.000 2.147 285 G HA2 -0.232 3.731 3.960 0.005 0.000 0.244 285 G HA3 -0.232 3.731 3.960 0.005 0.000 0.244 285 G C 0.341 175.173 174.900 -0.115 0.000 1.005 285 G CA 0.323 45.382 45.100 -0.067 0.000 0.713 285 G HN 1.415 nan 8.290 nan 0.000 0.515 286 I N 1.020 121.479 120.570 -0.185 0.000 2.505 286 I HA 0.116 4.289 4.170 0.005 0.000 0.287 286 I C 1.017 177.038 176.117 -0.161 0.000 1.104 286 I CA 0.176 61.317 61.300 -0.265 0.000 1.387 286 I CB 0.661 38.378 38.000 -0.471 0.000 1.404 286 I HN 0.194 nan 8.210 nan 0.000 0.528 287 Q N 5.346 125.070 119.800 -0.126 0.000 2.288 287 Q HA 0.294 4.637 4.340 0.005 0.000 0.258 287 Q C -0.687 175.268 176.000 -0.075 0.000 0.957 287 Q CA -0.595 55.163 55.803 -0.075 0.000 0.919 287 Q CB 1.979 30.682 28.738 -0.059 0.000 1.185 287 Q HN 0.449 nan 8.270 nan 0.000 0.408 288 V N 4.895 124.782 119.914 -0.045 0.000 2.470 288 V HA 0.032 4.155 4.120 0.005 0.000 0.276 288 V C 0.374 176.451 176.094 -0.027 0.000 1.040 288 V CA -0.254 62.025 62.300 -0.034 0.000 1.008 288 V CB 0.065 31.883 31.823 -0.008 0.000 0.990 288 V HN 0.792 nan 8.190 nan 0.000 0.477 289 N N 4.327 123.007 118.700 -0.034 0.000 2.813 289 N HA 0.440 5.183 4.740 0.005 0.000 0.320 289 N C 1.224 176.725 175.510 -0.015 0.000 1.315 289 N CA -0.146 52.886 53.050 -0.030 0.000 0.871 289 N CB 0.698 39.158 38.487 -0.043 0.000 1.241 289 N HN 0.367 nan 8.380 nan 0.000 0.602 290 G N -0.131 108.664 108.800 -0.009 0.000 2.514 290 G HA2 -0.165 3.798 3.960 0.005 0.000 0.217 290 G HA3 -0.165 3.798 3.960 0.005 0.000 0.217 290 G C -0.984 173.910 174.900 -0.011 0.000 1.198 290 G CA 1.085 46.183 45.100 -0.004 0.000 0.780 290 G HN 0.557 nan 8.290 nan 0.000 0.565 291 P HA -0.027 nan 4.420 nan 0.000 0.218 291 P C 1.928 179.214 177.300 -0.022 0.000 1.148 291 P CA 1.025 64.115 63.100 -0.017 0.000 0.822 291 P CB -0.022 31.670 31.700 -0.014 0.000 0.784 292 R N -1.169 119.318 120.500 -0.021 0.000 2.073 292 R HA -0.045 4.298 4.340 0.005 0.000 0.229 292 R C 2.161 178.438 176.300 -0.038 0.000 1.120 292 R CA 0.831 56.915 56.100 -0.027 0.000 0.967 292 R CB -1.172 29.109 30.300 -0.031 0.000 0.862 292 R HN 0.149 nan 8.270 nan 0.000 0.436 293 L N 1.616 122.824 121.223 -0.025 0.000 2.056 293 L HA -0.158 4.186 4.340 0.005 0.000 0.207 293 L C 2.256 179.105 176.870 -0.034 0.000 1.078 293 L CA 1.837 56.666 54.840 -0.018 0.000 0.749 293 L CB -0.504 41.555 42.059 0.001 0.000 0.901 293 L HN 0.179 nan 8.230 nan 0.000 0.433 294 E N -1.237 118.943 120.200 -0.034 0.000 2.070 294 E HA -0.285 4.069 4.350 0.005 0.000 0.197 294 E C 2.239 178.800 176.600 -0.066 0.000 1.004 294 E CA 1.583 57.958 56.400 -0.042 0.000 0.805 294 E CB -0.292 29.387 29.700 -0.035 0.000 0.744 294 E HN 0.545 nan 8.360 nan 0.000 0.451 295 S N -0.044 115.612 115.700 -0.073 0.000 2.359 295 S HA -0.136 4.337 4.470 0.005 0.000 0.224 295 S C 2.043 176.534 174.600 -0.181 0.000 1.035 295 S CA 1.272 59.411 58.200 -0.102 0.000 1.018 295 S CB -0.337 62.815 63.200 -0.081 0.000 0.876 295 S HN 0.359 nan 8.310 nan 0.000 0.448 296 L N 0.949 122.046 121.223 -0.210 0.000 2.012 296 L HA -0.106 4.237 4.340 0.005 0.000 0.210 296 L C 2.494 179.152 176.870 -0.354 0.000 1.073 296 L CA 1.209 55.804 54.840 -0.408 0.000 0.748 296 L CB -0.792 41.135 42.059 -0.221 0.000 0.891 296 L HN 0.241 nan 8.230 nan 0.000 0.431 297 V N 0.176 120.018 119.914 -0.120 0.000 2.295 297 V HA -0.300 3.823 4.120 0.005 0.000 0.246 297 V C 2.432 178.487 176.094 -0.065 0.000 1.049 297 V CA 1.774 64.055 62.300 -0.033 0.000 1.024 297 V CB -0.401 31.410 31.823 -0.021 0.000 0.648 297 V HN 0.335 nan 8.190 nan 0.000 0.447 298 L N -0.521 120.645 121.223 -0.095 0.000 2.046 298 L HA -0.186 4.157 4.340 0.005 0.000 0.208 298 L C 2.648 179.456 176.870 -0.103 0.000 1.077 298 L CA 2.028 56.816 54.840 -0.086 0.000 0.747 298 L CB -0.999 41.013 42.059 -0.079 0.000 0.896 298 L HN 0.345 nan 8.230 nan 0.000 0.432 299 T N -1.225 113.222 114.554 -0.178 0.000 2.708 299 T HA -0.207 4.146 4.350 0.005 0.000 0.266 299 T C 1.743 176.385 174.700 -0.096 0.000 1.037 299 T CA 1.509 63.495 62.100 -0.190 0.000 1.146 299 T CB -0.364 68.307 68.868 -0.328 0.000 0.865 299 T HN 0.309 nan 8.240 nan 0.000 0.435 300 Y N 0.399 120.659 120.300 -0.066 0.000 2.200 300 Y HA -0.089 4.464 4.550 0.005 0.000 0.290 300 Y C 2.677 178.492 175.900 -0.143 0.000 1.137 300 Y CA 0.069 58.115 58.100 -0.090 0.000 1.163 300 Y CB -0.262 38.158 38.460 -0.067 0.000 0.988 300 Y HN -0.004 nan 8.280 nan 0.000 0.518 301 V N 0.463 120.393 119.914 0.027 0.000 2.358 301 V HA -0.271 3.852 4.120 0.005 0.000 0.246 301 V C 1.740 177.777 176.094 -0.095 0.000 1.047 301 V CA 1.710 63.969 62.300 -0.069 0.000 1.035 301 V CB -0.511 31.279 31.823 -0.054 0.000 0.658 301 V HN 0.473 nan 8.190 nan 0.000 0.452 302 N N 0.658 119.319 118.700 -0.065 0.000 2.166 302 N HA -0.107 4.636 4.740 0.005 0.000 0.186 302 N C 1.899 177.370 175.510 -0.064 0.000 1.019 302 N CA 1.587 54.600 53.050 -0.061 0.000 0.856 302 N CB -0.455 38.003 38.487 -0.048 0.000 0.993 302 N HN 0.487 nan 8.380 nan 0.000 0.426 303 A N 1.362 124.150 122.820 -0.054 0.000 1.877 303 A HA -0.085 4.238 4.320 0.005 0.000 0.216 303 A C 2.336 179.847 177.584 -0.121 0.000 1.186 303 A CA 1.011 53.019 52.037 -0.049 0.000 0.620 303 A CB -0.688 18.315 19.000 0.006 0.000 0.822 303 A HN 0.208 nan 8.150 nan 0.000 0.443 304 I N -0.234 120.182 120.570 -0.257 0.000 2.179 304 I HA -0.195 3.978 4.170 0.005 0.000 0.242 304 I C 2.321 178.285 176.117 -0.256 0.000 1.088 304 I CA 1.492 62.511 61.300 -0.469 0.000 1.357 304 I CB -0.290 37.171 38.000 -0.898 0.000 1.051 304 I HN 0.184 nan 8.210 nan 0.000 0.409 305 S N -0.080 115.512 115.700 -0.180 0.000 2.547 305 S HA -0.052 4.421 4.470 0.005 0.000 0.235 305 S C 1.705 176.276 174.600 -0.048 0.000 0.980 305 S CA 0.770 58.914 58.200 -0.094 0.000 0.941 305 S CB -0.073 63.081 63.200 -0.075 0.000 0.763 305 S HN 0.322 nan 8.310 nan 0.000 0.532 306 S N -0.110 115.562 115.700 -0.048 0.000 2.554 306 S HA 0.399 4.872 4.470 0.005 0.000 0.226 306 S C 1.335 175.940 174.600 0.007 0.000 0.980 306 S CA 0.300 58.491 58.200 -0.015 0.000 0.939 306 S CB 0.670 63.861 63.200 -0.015 0.000 0.832 306 S HN 0.653 nan 8.310 nan 0.000 0.486 307 G N 2.059 110.867 108.800 0.014 0.000 2.148 307 G HA2 -0.196 3.767 3.960 0.005 0.000 0.254 307 G HA3 -0.196 3.767 3.960 0.005 0.000 0.254 307 G C -0.357 174.592 174.900 0.081 0.000 0.981 307 G CA 0.180 45.318 45.100 0.062 0.000 0.670 307 G HN 0.480 nan 8.290 nan 0.000 0.528 308 D N -0.658 119.772 120.400 0.050 0.000 2.569 308 D HA 0.650 5.294 4.640 0.005 0.000 0.266 308 D C 0.704 177.060 176.300 0.094 0.000 1.164 308 D CA -0.530 53.514 54.000 0.074 0.000 1.071 308 D CB 1.040 41.868 40.800 0.048 0.000 1.183 308 D HN 0.156 nan 8.370 nan 0.000 0.613 309 L N 0.933 122.233 121.223 0.128 0.000 2.309 309 L HA 0.344 4.688 4.340 0.005 0.000 0.282 309 L C -2.289 174.646 176.870 0.109 0.000 1.036 309 L CA -1.811 53.134 54.840 0.176 0.000 0.806 309 L CB 1.309 43.499 42.059 0.219 0.000 1.220 309 L HN -0.031 nan 8.230 nan 0.000 0.429 310 P HA -0.008 nan 4.420 nan 0.000 0.267 310 P C -0.931 176.422 177.300 0.089 0.000 1.209 310 P CA -0.174 62.970 63.100 0.074 0.000 0.763 310 P CB 0.457 32.069 31.700 -0.146 0.000 0.816 311 C N 6.403 125.822 119.300 0.197 0.000 2.322 311 C HA 0.316 4.779 4.460 0.005 0.000 0.324 311 C C 1.742 176.850 174.990 0.197 0.000 1.249 311 C CA -0.655 58.450 59.018 0.145 0.000 1.453 311 C CB -0.201 27.602 27.740 0.105 0.000 2.145 311 C HN 0.684 nan 8.230 nan 0.000 0.466 312 M N 2.759 122.396 119.600 0.060 0.000 2.080 312 M HA -0.113 4.370 4.480 0.005 0.000 0.260 312 M C 1.910 178.185 176.300 -0.042 0.000 1.068 312 M CA 2.180 57.463 55.300 -0.029 0.000 1.109 312 M CB -0.941 31.359 32.600 -0.500 0.000 1.342 312 M HN 0.988 nan 8.290 nan 0.000 0.405 313 E N -0.102 120.066 120.200 -0.053 0.000 2.077 313 E HA -0.209 4.144 4.350 0.005 0.000 0.193 313 E C 1.651 178.254 176.600 0.005 0.000 0.989 313 E CA 1.639 58.024 56.400 -0.025 0.000 0.800 313 E CB -0.109 29.585 29.700 -0.010 0.000 0.746 313 E HN 0.695 nan 8.360 nan 0.000 0.452 314 N N -0.108 118.605 118.700 0.022 0.000 2.166 314 N HA -0.173 4.570 4.740 0.005 0.000 0.186 314 N C 1.881 177.384 175.510 -0.011 0.000 1.019 314 N CA 0.758 53.819 53.050 0.018 0.000 0.856 314 N CB -0.140 38.368 38.487 0.035 0.000 0.993 314 N HN 0.151 nan 8.380 nan 0.000 0.426 315 A N 0.918 123.720 122.820 -0.030 0.000 1.902 315 A HA -0.094 4.229 4.320 0.005 0.000 0.217 315 A C 2.421 179.963 177.584 -0.069 0.000 1.181 315 A CA 1.155 53.106 52.037 -0.142 0.000 0.623 315 A CB -0.730 18.086 19.000 -0.307 0.000 0.818 315 A HN 0.092 nan 8.150 nan 0.000 0.443 316 V N 0.183 120.086 119.914 -0.017 0.000 2.343 316 V HA -0.249 3.874 4.120 0.005 0.000 0.247 316 V C 2.546 178.705 176.094 0.108 0.000 1.051 316 V CA 1.902 64.234 62.300 0.053 0.000 1.036 316 V CB -0.792 31.055 31.823 0.040 0.000 0.654 316 V HN 0.567 nan 8.190 nan 0.000 0.451 317 L N 0.078 121.333 121.223 0.053 0.000 2.083 317 L HA -0.153 4.190 4.340 0.005 0.000 0.209 317 L C 2.713 179.590 176.870 0.011 0.000 1.083 317 L CA 1.466 56.329 54.840 0.038 0.000 0.752 317 L CB -0.793 41.281 42.059 0.025 0.000 0.899 317 L HN 0.370 nan 8.230 nan 0.000 0.433 318 A N 0.008 122.827 122.820 -0.003 0.000 1.898 318 A HA -0.205 4.118 4.320 0.005 0.000 0.216 318 A C 2.204 179.773 177.584 -0.026 0.000 1.181 318 A CA 1.471 53.495 52.037 -0.022 0.000 0.620 318 A CB -0.625 18.346 19.000 -0.049 0.000 0.819 318 A HN 0.304 nan 8.150 nan 0.000 0.442 319 L N -0.184 121.041 121.223 0.004 0.000 2.046 319 L HA -0.061 4.282 4.340 0.005 0.000 0.208 319 L C 2.691 179.536 176.870 -0.040 0.000 1.077 319 L CA 2.067 56.933 54.840 0.043 0.000 0.747 319 L CB -0.736 41.415 42.059 0.152 0.000 0.896 319 L HN 0.353 nan 8.230 nan 0.000 0.432 320 A N -1.265 121.484 122.820 -0.119 0.000 1.908 320 A HA -0.243 4.080 4.320 0.005 0.000 0.218 320 A C 2.165 179.471 177.584 -0.463 0.000 1.181 320 A CA 1.664 53.352 52.037 -0.582 0.000 0.627 320 A CB -0.560 18.199 19.000 -0.402 0.000 0.818 320 A HN 0.579 nan 8.150 nan 0.000 0.445 321 Q N -0.290 119.394 119.800 -0.193 0.000 2.096 321 Q HA -0.150 4.193 4.340 0.005 0.000 0.204 321 Q C 2.160 178.061 176.000 -0.165 0.000 0.982 321 Q CA 1.607 57.367 55.803 -0.072 0.000 0.850 321 Q CB -0.435 28.337 28.738 0.057 0.000 0.901 321 Q HN 0.802 nan 8.270 nan 0.000 0.422 322 I N 0.492 120.973 120.570 -0.148 0.000 2.193 322 I HA -0.230 3.943 4.170 0.005 0.000 0.240 322 I C 2.149 178.148 176.117 -0.196 0.000 1.084 322 I CA 1.102 62.329 61.300 -0.121 0.000 1.365 322 I CB -0.263 37.694 38.000 -0.070 0.000 1.064 322 I HN 0.197 nan 8.210 nan 0.000 0.410 323 E N 0.730 120.775 120.200 -0.258 0.000 2.150 323 E HA -0.163 4.190 4.350 0.005 0.000 0.193 323 E C 1.781 178.127 176.600 -0.423 0.000 0.985 323 E CA 0.800 57.035 56.400 -0.275 0.000 0.814 323 E CB -0.092 29.496 29.700 -0.187 0.000 0.752 323 E HN 0.449 nan 8.360 nan 0.000 0.466 324 N N 0.364 118.643 118.700 -0.702 0.000 2.216 324 N HA -0.098 4.645 4.740 0.005 0.000 0.183 324 N C 1.809 176.884 175.510 -0.724 0.000 1.017 324 N CA 0.705 53.220 53.050 -0.891 0.000 0.861 324 N CB -0.301 37.258 38.487 -1.547 0.000 0.986 324 N HN -0.036 nan 8.380 nan 0.000 0.428 325 S N 0.449 115.767 115.700 -0.637 0.000 2.368 325 S HA -0.011 4.462 4.470 0.005 0.000 0.225 325 S C 1.934 176.520 174.600 -0.024 0.000 1.030 325 S CA 1.212 59.355 58.200 -0.095 0.000 0.999 325 S CB -0.192 63.045 63.200 0.061 0.000 0.844 325 S HN 0.390 nan 8.310 nan 0.000 0.459 326 A N 1.090 123.860 122.820 -0.084 0.000 1.969 326 A HA 0.237 4.560 4.320 0.005 0.000 0.218 326 A C 2.388 179.970 177.584 -0.003 0.000 1.169 326 A CA 1.702 53.720 52.037 -0.032 0.000 0.635 326 A CB -1.169 17.800 19.000 -0.051 0.000 0.810 326 A HN 0.697 nan 8.150 nan 0.000 0.445 327 A N -0.474 122.324 122.820 -0.037 0.000 1.933 327 A HA 0.005 4.328 4.320 0.005 0.000 0.218 327 A C 2.198 179.930 177.584 0.248 0.000 1.175 327 A CA 1.739 53.797 52.037 0.034 0.000 0.628 327 A CB -0.849 18.054 19.000 -0.161 0.000 0.814 327 A HN 0.373 nan 8.150 nan 0.000 0.444 328 V N 0.105 120.190 119.914 0.287 0.000 2.343 328 V HA -0.257 3.867 4.120 0.005 0.000 0.247 328 V C 2.737 178.921 176.094 0.150 0.000 1.051 328 V CA 1.998 64.444 62.300 0.243 0.000 1.036 328 V CB -0.743 31.201 31.823 0.201 0.000 0.654 328 V HN 0.544 nan 8.190 nan 0.000 0.451 329 Q N 0.163 120.033 119.800 0.118 0.000 2.050 329 Q HA -0.221 4.122 4.340 0.005 0.000 0.202 329 Q C 2.273 178.334 176.000 0.100 0.000 0.980 329 Q CA 1.698 57.556 55.803 0.092 0.000 0.840 329 Q CB -0.446 28.333 28.738 0.068 0.000 0.898 329 Q HN 0.626 nan 8.270 nan 0.000 0.424 330 K N 0.395 120.853 120.400 0.097 0.000 2.097 330 K HA -0.097 4.227 4.320 0.005 0.000 0.206 330 K C 2.005 178.689 176.600 0.139 0.000 1.049 330 K CA 1.128 57.473 56.287 0.097 0.000 0.933 330 K CB -0.030 32.507 32.500 0.062 0.000 0.717 330 K HN 0.140 nan 8.250 nan 0.000 0.442 331 A N 1.421 124.337 122.820 0.160 0.000 1.877 331 A HA -0.134 4.189 4.320 0.005 0.000 0.216 331 A C 2.007 179.715 177.584 0.207 0.000 1.186 331 A CA 1.214 53.364 52.037 0.189 0.000 0.620 331 A CB -0.439 18.686 19.000 0.208 0.000 0.822 331 A HN 0.267 nan 8.150 nan 0.000 0.443 332 I N 0.045 120.710 120.570 0.158 0.000 2.286 332 I HA -0.220 3.953 4.170 0.005 0.000 0.248 332 I C 2.903 179.144 176.117 0.207 0.000 1.115 332 I CA 1.372 62.768 61.300 0.159 0.000 1.392 332 I CB -1.538 36.522 38.000 0.100 0.000 1.065 332 I HN 0.371 nan 8.210 nan 0.000 0.418 333 A N -0.080 122.841 122.820 0.168 0.000 1.902 333 A HA -0.281 4.042 4.320 0.005 0.000 0.217 333 A C 2.284 179.963 177.584 0.158 0.000 1.181 333 A CA 2.008 54.132 52.037 0.144 0.000 0.623 333 A CB -1.008 18.060 19.000 0.114 0.000 0.818 333 A HN 0.525 nan 8.150 nan 0.000 0.443 334 H N -2.289 116.842 119.070 0.101 0.000 2.357 334 H HA -0.180 4.379 4.556 0.005 0.000 0.301 334 H C 1.814 177.195 175.328 0.089 0.000 1.082 334 H CA 2.118 58.213 56.048 0.078 0.000 1.342 334 H CB -0.407 29.399 29.762 0.072 0.000 1.389 334 H HN 0.575 nan 8.280 nan 0.000 0.511 335 Y N 1.414 121.734 120.300 0.033 0.000 2.114 335 Y HA -0.197 4.356 4.550 0.005 0.000 0.284 335 Y C 2.263 178.143 175.900 -0.033 0.000 1.143 335 Y CA 2.174 60.256 58.100 -0.029 0.000 1.135 335 Y CB -0.170 38.308 38.460 0.030 0.000 0.980 335 Y HN 0.345 nan 8.280 nan 0.000 0.499 336 E N -0.077 120.207 120.200 0.139 0.000 2.085 336 E HA -0.324 4.029 4.350 0.005 0.000 0.194 336 E C 2.256 178.824 176.600 -0.053 0.000 0.994 336 E CA 1.418 57.867 56.400 0.080 0.000 0.801 336 E CB -0.286 29.508 29.700 0.156 0.000 0.743 336 E HN 0.639 nan 8.360 nan 0.000 0.453 337 Q N 0.543 120.293 119.800 -0.082 0.000 2.020 337 Q HA -0.244 4.099 4.340 0.005 0.000 0.202 337 Q C 2.245 178.132 176.000 -0.188 0.000 0.982 337 Q CA 1.319 57.054 55.803 -0.114 0.000 0.838 337 Q CB 0.113 28.782 28.738 -0.115 0.000 0.899 337 Q HN 0.207 nan 8.270 nan 0.000 0.423 338 Q N -0.219 119.391 119.800 -0.317 0.000 2.030 338 Q HA -0.149 4.194 4.340 0.005 0.000 0.204 338 Q C 2.105 177.928 176.000 -0.295 0.000 0.986 338 Q CA 1.322 56.933 55.803 -0.321 0.000 0.843 338 Q CB -0.334 28.163 28.738 -0.402 0.000 0.904 338 Q HN 0.473 nan 8.270 nan 0.000 0.420 339 M N -0.441 118.913 119.600 -0.410 0.000 2.213 339 M HA -0.059 4.424 4.480 0.005 0.000 0.263 339 M C 2.121 178.321 176.300 -0.166 0.000 1.062 339 M CA 1.425 56.474 55.300 -0.417 0.000 1.105 339 M CB -1.321 30.872 32.600 -0.677 0.000 1.385 339 M HN 0.269 nan 8.290 nan 0.000 0.417 340 G N 0.431 109.184 108.800 -0.078 0.000 2.443 340 G HA2 -0.213 3.750 3.960 0.005 0.000 0.219 340 G HA3 -0.213 3.750 3.960 0.005 0.000 0.219 340 G C 1.406 176.289 174.900 -0.027 0.000 1.131 340 G CA 0.810 45.911 45.100 0.002 0.000 0.775 340 G HN 0.694 nan 8.290 nan 0.000 0.547 341 Q N -0.634 119.124 119.800 -0.070 0.000 2.392 341 Q HA 0.261 4.605 4.340 0.005 0.000 0.219 341 Q C 1.819 177.778 176.000 -0.068 0.000 0.895 341 Q CA 0.358 56.125 55.803 -0.060 0.000 0.929 341 Q CB 0.052 28.751 28.738 -0.066 0.000 1.077 341 Q HN 0.303 nan 8.270 nan 0.000 0.532 342 K N 0.415 120.754 120.400 -0.101 0.000 2.353 342 K HA 0.237 4.560 4.320 0.005 0.000 0.195 342 K C -0.492 176.047 176.600 -0.100 0.000 1.031 342 K CA -0.051 56.174 56.287 -0.102 0.000 1.079 342 K CB 1.683 34.105 32.500 -0.129 0.000 0.857 342 K HN -0.043 nan 8.250 nan 0.000 0.535 343 V N 2.034 121.889 119.914 -0.099 0.000 2.398 343 V HA 0.213 4.336 4.120 0.005 0.000 0.286 343 V C -0.579 175.514 176.094 -0.002 0.000 1.026 343 V CA -0.727 61.528 62.300 -0.076 0.000 0.868 343 V CB 1.426 33.162 31.823 -0.145 0.000 0.982 343 V HN 0.117 nan 8.190 nan 0.000 0.443 344 Q N 5.028 124.829 119.800 0.001 0.000 2.347 344 Q HA 0.526 4.869 4.340 0.005 0.000 0.265 344 Q C -1.520 174.497 176.000 0.028 0.000 1.024 344 Q CA -0.554 55.259 55.803 0.017 0.000 0.731 344 Q CB 1.440 30.179 28.738 0.001 0.000 1.245 344 Q HN 0.738 nan 8.270 nan 0.000 0.472 345 L N 5.595 126.849 121.223 0.052 0.000 2.371 345 L HA 0.514 4.858 4.340 0.005 0.000 0.272 345 L C -1.772 175.116 176.870 0.030 0.000 1.124 345 L CA -1.736 53.136 54.840 0.053 0.000 0.816 345 L CB 0.432 42.539 42.059 0.080 0.000 1.129 345 L HN 0.534 nan 8.230 nan 0.000 0.448 346 P HA 0.195 nan 4.420 nan 0.000 0.281 346 P C -0.612 176.697 177.300 0.015 0.000 1.249 346 P CA -0.454 62.661 63.100 0.025 0.000 0.810 346 P CB 1.139 32.850 31.700 0.018 0.000 1.008 347 T N -1.519 113.045 114.554 0.017 0.000 2.849 347 T HA 0.152 4.505 4.350 0.005 0.000 0.284 347 T C 1.277 175.976 174.700 -0.001 0.000 1.004 347 T CA -0.551 61.552 62.100 0.004 0.000 1.021 347 T CB 0.823 69.691 68.868 -0.000 0.000 1.013 347 T HN 0.313 nan 8.240 nan 0.000 0.527 348 E N 0.868 121.064 120.200 -0.007 0.000 2.058 348 E HA -0.056 4.297 4.350 0.005 0.000 0.194 348 E C 1.181 177.778 176.600 -0.005 0.000 0.997 348 E CA 1.559 57.954 56.400 -0.009 0.000 0.801 348 E CB -0.178 29.515 29.700 -0.012 0.000 0.746 348 E HN 0.852 nan 8.360 nan 0.000 0.450 349 S N -1.492 114.205 115.700 -0.005 0.000 2.651 349 S HA 0.294 4.767 4.470 0.005 0.000 0.279 349 S C 0.554 175.152 174.600 -0.003 0.000 1.148 349 S CA -0.791 57.406 58.200 -0.005 0.000 0.837 349 S CB 1.385 64.579 63.200 -0.009 0.000 1.138 349 S HN 0.028 nan 8.310 nan 0.000 0.478 350 L N 0.966 122.187 121.223 -0.002 0.000 2.046 350 L HA 0.055 4.398 4.340 0.005 0.000 0.208 350 L C 2.603 179.471 176.870 -0.003 0.000 1.077 350 L CA 2.228 57.068 54.840 -0.000 0.000 0.747 350 L CB -1.100 40.958 42.059 -0.002 0.000 0.896 350 L HN 0.949 nan 8.230 nan 0.000 0.432 351 Q N 0.125 119.923 119.800 -0.005 0.000 2.135 351 Q HA -0.282 4.061 4.340 0.005 0.000 0.204 351 Q C 2.200 178.198 176.000 -0.004 0.000 0.981 351 Q CA 2.186 57.987 55.803 -0.003 0.000 0.856 351 Q CB -0.319 28.416 28.738 -0.004 0.000 0.902 351 Q HN 0.717 nan 8.270 nan 0.000 0.425 352 E N -0.598 119.597 120.200 -0.009 0.000 2.077 352 E HA -0.197 4.156 4.350 0.005 0.000 0.193 352 E C 1.925 178.513 176.600 -0.021 0.000 0.989 352 E CA 1.045 57.436 56.400 -0.015 0.000 0.800 352 E CB -0.256 29.434 29.700 -0.017 0.000 0.746 352 E HN 0.504 nan 8.360 nan 0.000 0.452 353 L N 0.688 121.900 121.223 -0.018 0.000 2.027 353 L HA -0.172 4.171 4.340 0.005 0.000 0.206 353 L C 2.506 179.368 176.870 -0.013 0.000 1.074 353 L CA 1.095 55.917 54.840 -0.029 0.000 0.745 353 L CB -0.212 41.842 42.059 -0.008 0.000 0.898 353 L HN 0.306 nan 8.230 nan 0.000 0.433 354 L N -0.526 120.699 121.223 0.004 0.000 2.131 354 L HA -0.251 4.093 4.340 0.005 0.000 0.210 354 L C 2.056 178.964 176.870 0.063 0.000 1.092 354 L CA 1.130 55.988 54.840 0.030 0.000 0.759 354 L CB -0.711 41.357 42.059 0.015 0.000 0.903 354 L HN 0.288 nan 8.230 nan 0.000 0.435 355 D N 0.021 120.437 120.400 0.027 0.000 2.183 355 D HA -0.086 4.558 4.640 0.005 0.000 0.203 355 D C 2.417 178.719 176.300 0.004 0.000 0.969 355 D CA 0.922 54.933 54.000 0.019 0.000 0.842 355 D CB -0.012 40.789 40.800 0.001 0.000 0.957 355 D HN 0.229 nan 8.370 nan 0.000 0.484 356 L N -0.345 120.866 121.223 -0.021 0.000 2.056 356 L HA -0.145 4.198 4.340 0.005 0.000 0.207 356 L C 2.349 179.180 176.870 -0.067 0.000 1.078 356 L CA 1.058 55.854 54.840 -0.074 0.000 0.749 356 L CB -0.418 41.562 42.059 -0.132 0.000 0.901 356 L HN 0.158 nan 8.230 nan 0.000 0.433 357 H N 0.242 119.249 119.070 -0.106 0.000 2.389 357 H HA -0.186 4.374 4.556 0.005 0.000 0.299 357 H C 2.464 177.828 175.328 0.061 0.000 1.081 357 H CA 1.741 57.781 56.048 -0.014 0.000 1.345 357 H CB 0.124 29.907 29.762 0.037 0.000 1.393 357 H HN 0.068 nan 8.280 nan 0.000 0.520 358 R N 0.262 120.840 120.500 0.129 0.000 2.083 358 R HA -0.141 4.202 4.340 0.005 0.000 0.237 358 R C 1.380 177.673 176.300 -0.011 0.000 1.137 358 R CA 2.070 58.212 56.100 0.069 0.000 0.951 358 R CB -0.083 30.263 30.300 0.076 0.000 0.851 358 R HN 0.441 nan 8.270 nan 0.000 0.434 359 D N -0.225 120.162 120.400 -0.022 0.000 2.117 359 D HA -0.074 4.569 4.640 0.005 0.000 0.198 359 D C 1.983 178.263 176.300 -0.033 0.000 0.982 359 D CA 1.380 55.363 54.000 -0.028 0.000 0.828 359 D CB -0.184 40.596 40.800 -0.034 0.000 0.967 359 D HN 0.185 nan 8.370 nan 0.000 0.464 360 S N 0.574 116.227 115.700 -0.078 0.000 2.383 360 S HA -0.164 4.309 4.470 0.005 0.000 0.227 360 S C 1.845 176.495 174.600 0.083 0.000 1.026 360 S CA 0.923 59.080 58.200 -0.072 0.000 0.981 360 S CB -0.064 62.950 63.200 -0.311 0.000 0.818 360 S HN 0.373 nan 8.310 nan 0.000 0.472 361 E N 1.452 121.651 120.200 -0.000 0.000 2.072 361 E HA -0.172 4.182 4.350 0.005 0.000 0.191 361 E C 2.301 178.873 176.600 -0.048 0.000 0.985 361 E CA 0.752 57.119 56.400 -0.055 0.000 0.801 361 E CB -0.080 29.474 29.700 -0.243 0.000 0.750 361 E HN 0.360 nan 8.360 nan 0.000 0.452 362 R N 0.539 121.012 120.500 -0.045 0.000 2.081 362 R HA -0.169 4.174 4.340 0.005 0.000 0.235 362 R C 2.048 178.346 176.300 -0.005 0.000 1.131 362 R CA 1.873 57.946 56.100 -0.046 0.000 0.960 362 R CB -0.057 30.225 30.300 -0.030 0.000 0.856 362 R HN 0.240 nan 8.270 nan 0.000 0.436 363 E N -0.365 119.866 120.200 0.052 0.000 2.106 363 E HA -0.133 4.220 4.350 0.005 0.000 0.192 363 E C 1.900 178.557 176.600 0.095 0.000 0.984 363 E CA 0.922 57.375 56.400 0.090 0.000 0.806 363 E CB -0.014 29.830 29.700 0.240 0.000 0.750 363 E HN 0.463 nan 8.360 nan 0.000 0.458 364 A N 1.225 124.161 122.820 0.193 0.000 1.902 364 A HA -0.168 4.155 4.320 0.005 0.000 0.217 364 A C 2.139 179.788 177.584 0.109 0.000 1.181 364 A CA 1.031 53.185 52.037 0.196 0.000 0.623 364 A CB -0.555 18.572 19.000 0.212 0.000 0.818 364 A HN 0.140 nan 8.150 nan 0.000 0.443 365 I N -0.269 120.328 120.570 0.045 0.000 2.286 365 I HA -0.265 3.908 4.170 0.005 0.000 0.248 365 I C 2.417 178.597 176.117 0.104 0.000 1.115 365 I CA 1.554 62.887 61.300 0.055 0.000 1.392 365 I CB -0.517 37.411 38.000 -0.120 0.000 1.065 365 I HN 0.443 nan 8.210 nan 0.000 0.418 366 E N 0.442 120.660 120.200 0.031 0.000 2.077 366 E HA -0.177 4.176 4.350 0.005 0.000 0.193 366 E C 2.355 178.952 176.600 -0.005 0.000 0.989 366 E CA 1.260 57.662 56.400 0.005 0.000 0.800 366 E CB -0.131 29.550 29.700 -0.032 0.000 0.746 366 E HN 0.293 nan 8.360 nan 0.000 0.452 367 V N 1.180 121.079 119.914 -0.024 0.000 2.295 367 V HA -0.256 3.867 4.120 0.005 0.000 0.246 367 V C 2.020 178.130 176.094 0.027 0.000 1.049 367 V CA 1.883 64.157 62.300 -0.043 0.000 1.024 367 V CB -0.497 31.276 31.823 -0.084 0.000 0.648 367 V HN 0.246 nan 8.190 nan 0.000 0.447 368 F N 0.484 120.423 119.950 -0.018 0.000 2.102 368 F HA -0.190 4.340 4.527 0.006 0.000 0.298 368 F C 2.216 178.018 175.800 0.003 0.000 1.105 368 F CA 1.717 59.718 58.000 0.001 0.000 1.239 368 F CB -0.251 38.770 39.000 0.035 0.000 0.991 368 F HN 0.021 nan 8.300 nan 0.000 0.474 369 I N 0.798 121.345 120.570 -0.040 0.000 2.208 369 I HA -0.287 3.886 4.170 0.005 0.000 0.245 369 I C 2.583 178.603 176.117 -0.163 0.000 1.097 369 I CA 1.578 62.807 61.300 -0.119 0.000 1.363 369 I CB -1.403 36.627 38.000 0.048 0.000 1.051 369 I HN 0.262 nan 8.210 nan 0.000 0.413 370 R N 0.605 121.040 120.500 -0.108 0.000 2.115 370 R HA -0.078 4.266 4.340 0.005 0.000 0.230 370 R C 1.805 178.044 176.300 -0.101 0.000 1.111 370 R CA 1.470 57.519 56.100 -0.085 0.000 0.976 370 R CB 0.149 30.410 30.300 -0.065 0.000 0.870 370 R HN 0.223 nan 8.270 nan 0.000 0.445 371 S N -0.301 115.301 115.700 -0.164 0.000 2.540 371 S HA 0.072 4.545 4.470 0.005 0.000 0.218 371 S C 0.035 174.502 174.600 -0.222 0.000 0.977 371 S CA -0.138 57.975 58.200 -0.145 0.000 0.918 371 S CB 0.830 63.956 63.200 -0.123 0.000 0.806 371 S HN 0.402 nan 8.310 nan 0.000 0.496 372 S N 1.558 117.031 115.700 -0.378 0.000 2.664 372 S HA 0.902 5.375 4.470 0.005 0.000 0.304 372 S C -0.730 173.782 174.600 -0.148 0.000 1.099 372 S CA -0.860 57.044 58.200 -0.494 0.000 1.003 372 S CB 1.486 64.077 63.200 -1.015 0.000 1.092 372 S HN 0.357 nan 8.310 nan 0.000 0.525 373 F N -2.319 117.503 119.950 -0.213 0.000 2.708 373 F HA 0.639 5.169 4.527 0.006 0.000 0.309 373 F C -0.478 175.279 175.800 -0.073 0.000 1.120 373 F CA -1.281 56.649 58.000 -0.117 0.000 0.978 373 F CB 0.772 39.710 39.000 -0.102 0.000 1.283 373 F HN 0.586 nan 8.300 nan 0.000 0.439 374 K N 0.630 121.118 120.400 0.146 0.000 3.077 374 K HA -0.242 4.081 4.320 0.005 0.000 0.264 374 K C -0.477 176.122 176.600 -0.001 0.000 1.008 374 K CA 1.079 57.411 56.287 0.075 0.000 0.740 374 K CB -1.455 31.125 32.500 0.133 0.000 1.273 374 K HN 0.938 nan 8.250 nan 0.000 0.477 375 D N 1.162 121.576 120.400 0.023 0.000 2.600 375 D HA 0.108 4.752 4.640 0.005 0.000 0.226 375 D C -0.120 176.169 176.300 -0.017 0.000 1.119 375 D CA -0.203 53.863 54.000 0.110 0.000 1.051 375 D CB 0.064 41.024 40.800 0.266 0.000 1.106 375 D HN 0.014 nan 8.370 nan 0.000 0.491 376 V N 3.713 123.616 119.914 -0.020 0.000 2.584 376 V HA -0.068 4.055 4.120 0.005 0.000 0.303 376 V C 0.920 176.932 176.094 -0.137 0.000 1.035 376 V CA 0.316 62.559 62.300 -0.095 0.000 1.172 376 V CB 0.395 32.199 31.823 -0.032 0.000 0.896 376 V HN 0.574 nan 8.190 nan 0.000 0.486 377 D N 2.381 122.636 120.400 -0.242 0.000 3.046 377 D HA -0.213 4.430 4.640 0.005 0.000 0.210 377 D C 0.711 176.963 176.300 -0.081 0.000 1.124 377 D CA 1.296 55.206 54.000 -0.151 0.000 0.986 377 D CB -1.266 39.495 40.800 -0.065 0.000 1.118 377 D HN 1.016 nan 8.370 nan 0.000 0.416 378 H N -2.093 117.014 119.070 0.060 0.000 2.776 378 H HA -0.221 4.338 4.556 0.005 0.000 0.300 378 H C 1.748 177.092 175.328 0.027 0.000 1.161 378 H CA 1.241 57.337 56.048 0.080 0.000 1.147 378 H CB -1.793 28.000 29.762 0.052 0.000 1.366 378 H HN 0.387 nan 8.280 nan 0.000 0.397 379 L N -1.314 119.926 121.223 0.028 0.000 2.046 379 L HA -0.173 4.170 4.340 0.005 0.000 0.208 379 L C 2.406 179.173 176.870 -0.172 0.000 1.077 379 L CA 1.685 56.450 54.840 -0.125 0.000 0.747 379 L CB -0.504 41.391 42.059 -0.274 0.000 0.896 379 L HN 0.113 nan 8.230 nan 0.000 0.432 380 F N -0.058 119.913 119.950 0.035 0.000 2.186 380 F HA -0.212 4.319 4.527 0.006 0.000 0.299 380 F C 2.862 178.552 175.800 -0.183 0.000 1.090 380 F CA 1.375 59.387 58.000 0.020 0.000 1.307 380 F CB -0.316 38.801 39.000 0.196 0.000 1.019 380 F HN 0.087 nan 8.300 nan 0.000 0.489 381 Q N 0.656 120.442 119.800 -0.023 0.000 2.119 381 Q HA -0.181 4.163 4.340 0.005 0.000 0.201 381 Q C 1.991 177.811 176.000 -0.300 0.000 0.972 381 Q CA 1.293 56.854 55.803 -0.402 0.000 0.847 381 Q CB 0.026 28.690 28.738 -0.123 0.000 0.903 381 Q HN 0.352 nan 8.270 nan 0.000 0.433 382 K N 0.134 120.436 120.400 -0.164 0.000 2.097 382 K HA -0.208 4.115 4.320 0.005 0.000 0.206 382 K C 1.969 178.464 176.600 -0.175 0.000 1.049 382 K CA 1.401 57.585 56.287 -0.172 0.000 0.933 382 K CB -0.017 32.426 32.500 -0.094 0.000 0.717 382 K HN 0.113 nan 8.250 nan 0.000 0.442 383 E N 1.491 121.599 120.200 -0.153 0.000 2.072 383 E HA -0.182 4.171 4.350 0.005 0.000 0.191 383 E C 1.824 178.348 176.600 -0.127 0.000 0.985 383 E CA 0.849 57.176 56.400 -0.122 0.000 0.801 383 E CB -0.211 29.431 29.700 -0.097 0.000 0.750 383 E HN 0.149 nan 8.360 nan 0.000 0.452 384 L N 0.347 121.459 121.223 -0.184 0.000 2.046 384 L HA -0.029 4.314 4.340 0.005 0.000 0.208 384 L C 2.234 179.019 176.870 -0.141 0.000 1.077 384 L CA 2.339 57.072 54.840 -0.178 0.000 0.747 384 L CB -1.063 40.799 42.059 -0.328 0.000 0.896 384 L HN 0.186 nan 8.230 nan 0.000 0.432 385 A N -0.325 122.349 122.820 -0.243 0.000 1.908 385 A HA -0.137 4.186 4.320 0.005 0.000 0.218 385 A C 2.477 179.995 177.584 -0.111 0.000 1.181 385 A CA 2.013 53.894 52.037 -0.261 0.000 0.627 385 A CB -1.280 17.363 19.000 -0.595 0.000 0.818 385 A HN 0.611 nan 8.150 nan 0.000 0.445 386 A N -0.816 121.936 122.820 -0.114 0.000 1.883 386 A HA -0.238 4.085 4.320 0.005 0.000 0.217 386 A C 2.146 179.700 177.584 -0.049 0.000 1.186 386 A CA 1.742 53.738 52.037 -0.068 0.000 0.624 386 A CB -0.617 18.341 19.000 -0.069 0.000 0.822 386 A HN 0.661 nan 8.150 nan 0.000 0.444 387 Q N -0.606 119.158 119.800 -0.060 0.000 2.084 387 Q HA -0.078 4.266 4.340 0.005 0.000 0.202 387 Q C 2.096 178.052 176.000 -0.072 0.000 0.978 387 Q CA 1.380 57.152 55.803 -0.052 0.000 0.844 387 Q CB -0.295 28.413 28.738 -0.050 0.000 0.898 387 Q HN 0.689 nan 8.270 nan 0.000 0.426 388 L N 0.381 121.547 121.223 -0.096 0.000 2.093 388 L HA -0.177 4.166 4.340 0.005 0.000 0.208 388 L C 2.444 179.330 176.870 0.025 0.000 1.085 388 L CA 1.056 55.805 54.840 -0.152 0.000 0.755 388 L CB -0.346 41.634 42.059 -0.132 0.000 0.904 388 L HN 0.306 nan 8.230 nan 0.000 0.435 389 E N 0.357 120.580 120.200 0.038 0.000 2.072 389 E HA -0.211 4.142 4.350 0.005 0.000 0.191 389 E C 2.038 178.653 176.600 0.026 0.000 0.985 389 E CA 0.914 57.342 56.400 0.046 0.000 0.801 389 E CB 0.265 29.980 29.700 0.024 0.000 0.750 389 E HN 0.255 nan 8.360 nan 0.000 0.452 390 K N 0.836 121.245 120.400 0.014 0.000 2.097 390 K HA -0.118 4.205 4.320 0.005 0.000 0.206 390 K C 2.006 178.636 176.600 0.050 0.000 1.049 390 K CA 0.826 57.122 56.287 0.015 0.000 0.933 390 K CB -0.196 32.304 32.500 0.000 0.000 0.717 390 K HN 0.081 nan 8.250 nan 0.000 0.442 391 K N 0.938 121.385 120.400 0.079 0.000 2.026 391 K HA -0.137 4.186 4.320 0.005 0.000 0.208 391 K C 2.192 179.009 176.600 0.362 0.000 1.048 391 K CA 0.947 57.364 56.287 0.216 0.000 0.929 391 K CB -0.294 32.311 32.500 0.176 0.000 0.713 391 K HN 0.184 nan 8.250 nan 0.000 0.439 392 R N 1.241 121.878 120.500 0.229 0.000 2.083 392 R HA -0.161 4.182 4.340 0.005 0.000 0.237 392 R C 1.465 177.802 176.300 0.061 0.000 1.137 392 R CA 1.949 58.045 56.100 -0.007 0.000 0.951 392 R CB -0.124 29.883 30.300 -0.488 0.000 0.851 392 R HN 0.120 nan 8.270 nan 0.000 0.434 393 D N 0.705 121.124 120.400 0.033 0.000 2.123 393 D HA -0.160 4.484 4.640 0.005 0.000 0.196 393 D C 1.549 177.876 176.300 0.045 0.000 0.992 393 D CA 1.241 55.257 54.000 0.026 0.000 0.833 393 D CB -0.427 40.378 40.800 0.008 0.000 0.954 393 D HN 0.304 nan 8.370 nan 0.000 0.455 394 D N -0.149 120.277 120.400 0.043 0.000 2.097 394 D HA -0.125 4.518 4.640 0.005 0.000 0.195 394 D C 2.078 178.368 176.300 -0.018 0.000 0.989 394 D CA 0.560 54.549 54.000 -0.019 0.000 0.827 394 D CB -0.507 40.243 40.800 -0.083 0.000 0.966 394 D HN 0.245 nan 8.370 nan 0.000 0.456 395 F N 0.793 120.772 119.950 0.048 0.000 2.216 395 F HA -0.192 4.338 4.527 0.005 0.000 0.300 395 F C 2.627 178.439 175.800 0.019 0.000 1.085 395 F CA 0.627 58.655 58.000 0.047 0.000 1.326 395 F CB -0.068 38.983 39.000 0.083 0.000 1.027 395 F HN 0.034 nan 8.300 nan 0.000 0.497 396 C N -0.113 119.299 119.300 0.185 0.000 2.440 396 C HA -0.126 4.337 4.460 0.005 0.000 0.278 396 C C 2.613 177.642 174.990 0.064 0.000 1.295 396 C CA 0.771 59.848 59.018 0.097 0.000 1.738 396 C CB -0.849 26.920 27.740 0.049 0.000 1.987 396 C HN 0.384 nan 8.230 nan 0.000 0.492 397 K N 0.431 120.858 120.400 0.045 0.000 2.057 397 K HA -0.167 4.156 4.320 0.005 0.000 0.206 397 K C 2.169 178.781 176.600 0.021 0.000 1.050 397 K CA 1.362 57.662 56.287 0.022 0.000 0.935 397 K CB -0.230 32.272 32.500 0.003 0.000 0.715 397 K HN 0.576 nan 8.250 nan 0.000 0.439 398 Q N 0.493 120.304 119.800 0.019 0.000 2.124 398 Q HA -0.174 4.169 4.340 0.005 0.000 0.202 398 Q C 1.937 177.966 176.000 0.047 0.000 0.977 398 Q CA 1.455 57.266 55.803 0.014 0.000 0.850 398 Q CB -0.161 28.565 28.738 -0.021 0.000 0.901 398 Q HN 0.240 nan 8.270 nan 0.000 0.429 399 N N 0.728 119.476 118.700 0.081 0.000 2.120 399 N HA -0.241 4.502 4.740 0.005 0.000 0.188 399 N C 1.696 177.234 175.510 0.047 0.000 1.024 399 N CA 1.571 54.666 53.050 0.075 0.000 0.852 399 N CB -0.028 38.511 38.487 0.087 0.000 1.003 399 N HN 0.237 nan 8.380 nan 0.000 0.424 400 Q N 0.168 119.992 119.800 0.040 0.000 2.050 400 Q HA -0.190 4.153 4.340 0.005 0.000 0.202 400 Q C 1.983 177.999 176.000 0.026 0.000 0.980 400 Q CA 1.571 57.393 55.803 0.030 0.000 0.840 400 Q CB -0.222 28.532 28.738 0.026 0.000 0.898 400 Q HN 0.560 nan 8.270 nan 0.000 0.424 401 E N -0.454 119.760 120.200 0.023 0.000 2.077 401 E HA -0.212 4.141 4.350 0.005 0.000 0.193 401 E C 1.799 178.410 176.600 0.019 0.000 0.989 401 E CA 1.026 57.437 56.400 0.017 0.000 0.800 401 E CB -0.159 29.547 29.700 0.010 0.000 0.746 401 E HN 0.461 nan 8.360 nan 0.000 0.452 402 A N 0.556 123.389 122.820 0.023 0.000 1.902 402 A HA -0.173 4.151 4.320 0.005 0.000 0.217 402 A C 2.352 179.948 177.584 0.021 0.000 1.181 402 A CA 1.819 53.870 52.037 0.022 0.000 0.623 402 A CB -0.865 18.152 19.000 0.029 0.000 0.818 402 A HN 0.347 nan 8.150 nan 0.000 0.443 403 S N -0.407 115.308 115.700 0.025 0.000 2.368 403 S HA -0.139 4.334 4.470 0.005 0.000 0.225 403 S C 2.269 176.887 174.600 0.030 0.000 1.030 403 S CA 1.922 60.137 58.200 0.024 0.000 0.999 403 S CB -0.437 62.779 63.200 0.028 0.000 0.844 403 S HN 0.574 nan 8.310 nan 0.000 0.459 404 S N 1.503 117.222 115.700 0.032 0.000 2.359 404 S HA -0.129 4.344 4.470 0.005 0.000 0.224 404 S C 1.591 176.210 174.600 0.032 0.000 1.035 404 S CA 1.524 59.745 58.200 0.035 0.000 1.018 404 S CB -0.671 62.546 63.200 0.028 0.000 0.876 404 S HN 0.605 nan 8.310 nan 0.000 0.448 405 D N 0.798 121.212 120.400 0.023 0.000 2.097 405 D HA -0.116 4.527 4.640 0.005 0.000 0.195 405 D C 2.085 178.397 176.300 0.021 0.000 0.989 405 D CA 1.007 55.019 54.000 0.019 0.000 0.827 405 D CB -0.338 40.471 40.800 0.014 0.000 0.966 405 D HN 0.327 nan 8.370 nan 0.000 0.456 406 R N 0.421 120.932 120.500 0.017 0.000 2.080 406 R HA -0.139 4.204 4.340 0.005 0.000 0.236 406 R C 2.363 178.676 176.300 0.023 0.000 1.137 406 R CA 1.919 58.025 56.100 0.010 0.000 0.943 406 R CB -0.532 29.766 30.300 -0.002 0.000 0.846 406 R HN 0.165 nan 8.270 nan 0.000 0.431 407 C N -0.020 119.306 119.300 0.043 0.000 2.429 407 C HA 0.009 4.472 4.460 0.005 0.000 0.277 407 C C 2.867 177.934 174.990 0.129 0.000 1.262 407 C CA 1.050 60.136 59.018 0.112 0.000 1.733 407 C CB -0.743 27.092 27.740 0.158 0.000 2.010 407 C HN 0.584 nan 8.230 nan 0.000 0.483 408 S N 0.643 116.383 115.700 0.066 0.000 2.382 408 S HA -0.071 4.402 4.470 0.005 0.000 0.228 408 S C 2.033 176.648 174.600 0.024 0.000 1.027 408 S CA 1.522 59.740 58.200 0.031 0.000 0.991 408 S CB -0.567 62.645 63.200 0.021 0.000 0.823 408 S HN 0.783 nan 8.310 nan 0.000 0.469 409 G N 1.440 110.259 108.800 0.032 0.000 2.394 409 G HA2 -0.072 3.891 3.960 0.005 0.000 0.214 409 G HA3 -0.072 3.891 3.960 0.005 0.000 0.214 409 G C 1.310 176.231 174.900 0.035 0.000 1.176 409 G CA 0.373 45.487 45.100 0.024 0.000 0.786 409 G HN 0.435 nan 8.290 nan 0.000 0.533 410 L N -0.336 120.923 121.223 0.058 0.000 2.131 410 L HA -0.012 4.331 4.340 0.005 0.000 0.210 410 L C 2.700 179.657 176.870 0.145 0.000 1.092 410 L CA 0.179 55.068 54.840 0.082 0.000 0.759 410 L CB -0.354 41.745 42.059 0.068 0.000 0.903 410 L HN 0.160 nan 8.230 nan 0.000 0.435 411 L N -0.077 121.233 121.223 0.146 0.000 2.017 411 L HA -0.264 4.079 4.340 0.005 0.000 0.208 411 L C 2.650 179.533 176.870 0.022 0.000 1.073 411 L CA 1.816 56.685 54.840 0.048 0.000 0.745 411 L CB -0.568 41.370 42.059 -0.202 0.000 0.894 411 L HN 0.284 nan 8.230 nan 0.000 0.432 412 Q N -1.379 118.415 119.800 -0.009 0.000 2.050 412 Q HA -0.176 4.167 4.340 0.005 0.000 0.202 412 Q C 2.150 178.164 176.000 0.024 0.000 0.980 412 Q CA 2.209 58.013 55.803 0.002 0.000 0.840 412 Q CB -0.080 28.661 28.738 0.005 0.000 0.898 412 Q HN 0.385 nan 8.270 nan 0.000 0.424 413 V N 0.791 120.716 119.914 0.018 0.000 2.295 413 V HA -0.281 3.842 4.120 0.005 0.000 0.246 413 V C 2.216 178.292 176.094 -0.030 0.000 1.049 413 V CA 1.815 64.115 62.300 -0.000 0.000 1.024 413 V CB -0.408 31.412 31.823 -0.004 0.000 0.648 413 V HN 0.413 nan 8.190 nan 0.000 0.447 414 I N -1.449 119.090 120.570 -0.052 0.000 2.333 414 I HA -0.142 4.031 4.170 0.005 0.000 0.246 414 I C 1.982 177.886 176.117 -0.354 0.000 1.106 414 I CA 1.669 62.835 61.300 -0.224 0.000 1.411 414 I CB -0.212 37.594 38.000 -0.323 0.000 1.082 414 I HN 0.235 nan 8.210 nan 0.000 0.420 415 F N -0.168 119.717 119.950 -0.107 0.000 2.746 415 F HA 0.089 4.620 4.527 0.005 0.000 0.297 415 F C 2.521 178.317 175.800 -0.006 0.000 1.113 415 F CA 0.152 58.104 58.000 -0.080 0.000 1.367 415 F CB -0.341 38.541 39.000 -0.197 0.000 1.111 415 F HN -0.143 nan 8.300 nan 0.000 0.590 416 S N 1.037 116.814 115.700 0.129 0.000 2.370 416 S HA -0.141 4.332 4.470 0.005 0.000 0.226 416 S C -0.517 174.147 174.600 0.105 0.000 1.033 416 S CA 1.583 59.849 58.200 0.110 0.000 1.011 416 S CB -1.082 62.157 63.200 0.065 0.000 0.852 416 S HN 0.207 nan 8.310 nan 0.000 0.457 417 P HA -0.091 nan 4.420 nan 0.000 0.214 417 P C 1.661 179.035 177.300 0.124 0.000 1.163 417 P CA 0.682 63.825 63.100 0.072 0.000 0.883 417 P CB -0.076 31.643 31.700 0.031 0.000 0.788 418 L N 0.343 121.653 121.223 0.146 0.000 2.042 418 L HA -0.202 4.141 4.340 0.005 0.000 0.210 418 L C 1.976 179.009 176.870 0.272 0.000 1.076 418 L CA 1.945 56.922 54.840 0.228 0.000 0.749 418 L CB -1.320 40.865 42.059 0.210 0.000 0.893 418 L HN -0.022 nan 8.230 nan 0.000 0.432 419 E N -0.589 119.755 120.200 0.240 0.000 2.110 419 E HA -0.234 4.119 4.350 0.005 0.000 0.193 419 E C 1.986 178.683 176.600 0.160 0.000 0.988 419 E CA 1.517 58.043 56.400 0.209 0.000 0.804 419 E CB -0.162 29.655 29.700 0.195 0.000 0.745 419 E HN 0.666 nan 8.360 nan 0.000 0.458 420 E N 0.713 120.997 120.200 0.140 0.000 2.208 420 E HA -0.131 4.222 4.350 0.005 0.000 0.193 420 E C 1.882 178.551 176.600 0.115 0.000 0.988 420 E CA 0.531 56.994 56.400 0.105 0.000 0.828 420 E CB 0.069 29.817 29.700 0.079 0.000 0.763 420 E HN 0.317 nan 8.360 nan 0.000 0.478 421 E N 0.522 120.821 120.200 0.166 0.000 2.072 421 E HA -0.128 4.225 4.350 0.005 0.000 0.191 421 E C 2.233 178.965 176.600 0.220 0.000 0.985 421 E CA 0.894 57.402 56.400 0.180 0.000 0.801 421 E CB 0.099 29.971 29.700 0.286 0.000 0.750 421 E HN 0.048 nan 8.360 nan 0.000 0.452 422 V N 1.887 121.978 119.914 0.294 0.000 2.343 422 V HA -0.282 3.841 4.120 0.005 0.000 0.247 422 V C 2.406 178.568 176.094 0.114 0.000 1.051 422 V CA 1.872 64.312 62.300 0.233 0.000 1.036 422 V CB -0.432 31.471 31.823 0.133 0.000 0.654 422 V HN 0.212 nan 8.190 nan 0.000 0.451 423 K N 0.424 120.880 120.400 0.093 0.000 2.097 423 K HA -0.145 4.178 4.320 0.005 0.000 0.206 423 K C 2.026 178.653 176.600 0.044 0.000 1.049 423 K CA 1.533 57.854 56.287 0.056 0.000 0.933 423 K CB -0.291 32.242 32.500 0.054 0.000 0.717 423 K HN 0.442 nan 8.250 nan 0.000 0.442 424 A N 0.253 123.102 122.820 0.048 0.000 2.168 424 A HA 0.097 4.421 4.320 0.005 0.000 0.215 424 A C 1.310 178.902 177.584 0.014 0.000 1.152 424 A CA 1.093 53.145 52.037 0.025 0.000 0.716 424 A CB -0.570 18.441 19.000 0.019 0.000 0.794 424 A HN 0.597 nan 8.150 nan 0.000 0.465 425 G N -0.569 108.248 108.800 0.028 0.000 2.149 425 G HA2 -0.243 3.720 3.960 0.005 0.000 0.235 425 G HA3 -0.243 3.720 3.960 0.005 0.000 0.235 425 G C 0.737 175.624 174.900 -0.020 0.000 1.018 425 G CA 0.287 45.398 45.100 0.017 0.000 0.728 425 G HN 0.695 nan 8.290 nan 0.000 0.508 426 I N -0.894 119.634 120.570 -0.070 0.000 2.614 426 I HA 0.009 4.182 4.170 0.005 0.000 0.258 426 I C 1.585 177.465 176.117 -0.394 0.000 1.189 426 I CA 1.421 62.571 61.300 -0.250 0.000 1.462 426 I CB -0.112 37.671 38.000 -0.362 0.000 1.092 426 I HN 0.408 nan 8.210 nan 0.000 0.442 427 Y N 0.170 120.487 120.300 0.028 0.000 2.458 427 Y HA 0.226 4.779 4.550 0.005 0.000 0.256 427 Y C 1.389 177.295 175.900 0.010 0.000 1.159 427 Y CA -0.200 57.919 58.100 0.031 0.000 1.261 427 Y CB 0.156 38.629 38.460 0.020 0.000 1.119 427 Y HN -0.031 nan 8.280 nan 0.000 0.524 428 S N 2.874 118.623 115.700 0.083 0.000 3.869 428 S HA 0.240 4.713 4.470 0.005 0.000 0.241 428 S C -0.081 174.540 174.600 0.034 0.000 1.363 428 S CA -0.491 57.740 58.200 0.052 0.000 0.894 428 S CB -0.908 62.308 63.200 0.027 0.000 1.519 428 S HN 0.422 nan 8.310 nan 0.000 0.470 429 K N -0.091 120.340 120.400 0.051 0.000 2.615 429 K HA 0.501 4.824 4.320 0.005 0.000 0.291 429 K C -3.723 172.911 176.600 0.055 0.000 1.017 429 K CA -2.271 54.037 56.287 0.036 0.000 0.882 429 K CB 0.171 32.681 32.500 0.016 0.000 1.522 429 K HN -0.167 nan 8.250 nan 0.000 0.412 430 P HA 0.062 nan 4.420 nan 0.000 0.263 430 P C 0.392 177.734 177.300 0.070 0.000 1.195 430 P CA 1.674 64.805 63.100 0.051 0.000 0.762 430 P CB 0.518 32.239 31.700 0.034 0.000 0.799 431 G N 3.100 111.957 108.800 0.093 0.000 2.162 431 G HA2 -0.280 3.684 3.960 0.005 0.000 0.260 431 G HA3 -0.280 3.684 3.960 0.005 0.000 0.260 431 G C 1.242 176.239 174.900 0.161 0.000 0.976 431 G CA 0.222 45.393 45.100 0.117 0.000 0.655 431 G HN 0.713 nan 8.290 nan 0.000 0.533 432 G N -0.472 108.435 108.800 0.178 0.000 2.448 432 G HA2 -0.045 3.918 3.960 0.005 0.000 0.219 432 G HA3 -0.045 3.918 3.960 0.005 0.000 0.219 432 G C 1.301 176.401 174.900 0.333 0.000 1.127 432 G CA 1.677 46.932 45.100 0.258 0.000 0.766 432 G HN 0.678 nan 8.290 nan 0.000 0.552 433 Y N 1.393 121.787 120.300 0.156 0.000 2.163 433 Y HA -0.018 4.536 4.550 0.005 0.000 0.288 433 Y C 2.934 178.941 175.900 0.180 0.000 1.136 433 Y CA 1.536 59.725 58.100 0.147 0.000 1.147 433 Y CB -0.098 38.413 38.460 0.085 0.000 0.987 433 Y HN 0.063 nan 8.280 nan 0.000 0.509 434 R N -0.214 120.369 120.500 0.138 0.000 2.148 434 R HA -0.109 4.234 4.340 0.005 0.000 0.227 434 R C 2.132 178.440 176.300 0.012 0.000 1.103 434 R CA 1.419 57.540 56.100 0.034 0.000 0.983 434 R CB -0.363 30.002 30.300 0.108 0.000 0.874 434 R HN 0.404 nan 8.270 nan 0.000 0.451 435 L N -0.665 120.627 121.223 0.115 0.000 2.240 435 L HA -0.081 4.262 4.340 0.005 0.000 0.211 435 L C 2.111 179.068 176.870 0.144 0.000 1.106 435 L CA 0.585 55.526 54.840 0.168 0.000 0.793 435 L CB -0.264 41.959 42.059 0.273 0.000 0.927 435 L HN 0.103 nan 8.230 nan 0.000 0.446 436 F N 0.316 120.175 119.950 -0.152 0.000 2.128 436 F HA -0.132 4.399 4.527 0.005 0.000 0.295 436 F C 2.241 177.802 175.800 -0.399 0.000 1.100 436 F CA 1.303 58.963 58.000 -0.567 0.000 1.260 436 F CB -0.301 38.266 39.000 -0.722 0.000 1.009 436 F HN -0.287 nan 8.300 nan 0.000 0.476 437 V N 0.725 120.361 119.914 -0.463 0.000 2.332 437 V HA -0.354 3.770 4.120 0.005 0.000 0.248 437 V C 2.455 178.357 176.094 -0.319 0.000 1.055 437 V CA 2.391 64.415 62.300 -0.461 0.000 1.038 437 V CB -0.872 30.711 31.823 -0.400 0.000 0.651 437 V HN 0.497 nan 8.190 nan 0.000 0.450 438 Q N -0.200 119.473 119.800 -0.211 0.000 2.119 438 Q HA -0.266 4.077 4.340 0.005 0.000 0.201 438 Q C 2.273 178.186 176.000 -0.146 0.000 0.972 438 Q CA 1.823 57.550 55.803 -0.127 0.000 0.847 438 Q CB -0.016 28.688 28.738 -0.057 0.000 0.903 438 Q HN 0.520 nan 8.270 nan 0.000 0.433 439 K N 0.331 120.615 120.400 -0.193 0.000 2.026 439 K HA -0.162 4.161 4.320 0.005 0.000 0.208 439 K C 1.880 178.330 176.600 -0.250 0.000 1.048 439 K CA 1.028 57.207 56.287 -0.179 0.000 0.929 439 K CB -0.541 31.870 32.500 -0.149 0.000 0.713 439 K HN 0.234 nan 8.250 nan 0.000 0.439 440 L N 0.925 121.891 121.223 -0.428 0.000 1.989 440 L HA -0.205 4.138 4.340 0.005 0.000 0.211 440 L C 2.030 178.827 176.870 -0.123 0.000 1.071 440 L CA 1.845 56.485 54.840 -0.332 0.000 0.749 440 L CB -0.769 40.950 42.059 -0.566 0.000 0.890 440 L HN 0.274 nan 8.230 nan 0.000 0.431 441 Q N -0.275 119.448 119.800 -0.128 0.000 2.096 441 Q HA -0.222 4.121 4.340 0.005 0.000 0.204 441 Q C 2.017 178.008 176.000 -0.016 0.000 0.982 441 Q CA 1.922 57.703 55.803 -0.037 0.000 0.850 441 Q CB -0.677 28.039 28.738 -0.037 0.000 0.901 441 Q HN 0.584 nan 8.270 nan 0.000 0.422 442 D N 0.235 120.601 120.400 -0.057 0.000 2.144 442 D HA -0.091 4.552 4.640 0.005 0.000 0.199 442 D C 2.027 178.278 176.300 -0.081 0.000 0.984 442 D CA 0.701 54.669 54.000 -0.053 0.000 0.834 442 D CB -0.144 40.616 40.800 -0.066 0.000 0.955 442 D HN 0.201 nan 8.370 nan 0.000 0.465 443 L N 0.221 121.356 121.223 -0.147 0.000 2.131 443 L HA -0.054 4.289 4.340 0.005 0.000 0.206 443 L C 2.211 178.970 176.870 -0.185 0.000 1.087 443 L CA 0.854 55.501 54.840 -0.323 0.000 0.767 443 L CB -0.228 41.429 42.059 -0.671 0.000 0.917 443 L HN -0.033 nan 8.230 nan 0.000 0.441 444 K N 0.512 120.941 120.400 0.047 0.000 2.057 444 K HA -0.228 4.095 4.320 0.005 0.000 0.207 444 K C 2.151 178.832 176.600 0.136 0.000 1.049 444 K CA 1.348 57.716 56.287 0.134 0.000 0.931 444 K CB -0.111 32.485 32.500 0.161 0.000 0.714 444 K HN 0.156 nan 8.250 nan 0.000 0.440 445 K N 1.758 122.250 120.400 0.154 0.000 2.032 445 K HA -0.189 4.134 4.320 0.005 0.000 0.209 445 K C 1.849 178.525 176.600 0.128 0.000 1.048 445 K CA 1.604 58.005 56.287 0.190 0.000 0.927 445 K CB 0.086 32.646 32.500 0.099 0.000 0.712 445 K HN 0.011 nan 8.250 nan 0.000 0.441 446 K N -0.494 119.925 120.400 0.032 0.000 2.057 446 K HA -0.215 4.109 4.320 0.005 0.000 0.207 446 K C 2.169 178.780 176.600 0.018 0.000 1.049 446 K CA 1.713 57.995 56.287 -0.008 0.000 0.931 446 K CB -0.362 32.085 32.500 -0.088 0.000 0.714 446 K HN 0.248 nan 8.250 nan 0.000 0.440 447 Y N 0.624 120.852 120.300 -0.120 0.000 2.097 447 Y HA -0.292 4.261 4.550 0.005 0.000 0.282 447 Y C 1.847 177.695 175.900 -0.087 0.000 1.152 447 Y CA 1.570 59.593 58.100 -0.128 0.000 1.136 447 Y CB -0.498 37.868 38.460 -0.156 0.000 0.975 447 Y HN 0.054 nan 8.280 nan 0.000 0.498 448 Y N 0.354 120.727 120.300 0.122 0.000 2.403 448 Y HA -0.196 4.357 4.550 0.005 0.000 0.291 448 Y C 2.162 178.028 175.900 -0.057 0.000 1.143 448 Y CA 1.273 59.381 58.100 0.012 0.000 1.257 448 Y CB -0.118 38.395 38.460 0.089 0.000 0.984 448 Y HN 0.267 nan 8.280 nan 0.000 0.550 449 E N -0.143 120.114 120.200 0.095 0.000 2.371 449 E HA -0.065 4.288 4.350 0.005 0.000 0.194 449 E C 0.295 176.879 176.600 -0.027 0.000 1.012 449 E CA 0.044 56.463 56.400 0.032 0.000 0.860 449 E CB 0.127 29.843 29.700 0.027 0.000 0.811 449 E HN 0.280 nan 8.360 nan 0.000 0.502 450 E N 2.290 122.438 120.200 -0.085 0.000 2.384 450 E HA 0.049 4.402 4.350 0.005 0.000 0.266 450 E C -2.064 174.477 176.600 -0.098 0.000 1.012 450 E CA -1.660 54.673 56.400 -0.112 0.000 0.901 450 E CB 0.273 29.861 29.700 -0.187 0.000 0.967 450 E HN 0.101 nan 8.360 nan 0.000 0.435 451 P HA 0.124 nan 4.420 nan 0.000 0.277 451 P C -0.233 177.033 177.300 -0.056 0.000 1.240 451 P CA -0.407 62.662 63.100 -0.053 0.000 0.798 451 P CB 0.681 32.359 31.700 -0.037 0.000 0.979 452 R N 1.134 121.609 120.500 -0.042 0.000 3.038 452 R HA -0.200 4.143 4.340 0.005 0.000 0.242 452 R C 0.573 176.847 176.300 -0.043 0.000 0.866 452 R CA 0.584 56.664 56.100 -0.034 0.000 0.601 452 R CB -1.026 29.259 30.300 -0.025 0.000 1.107 452 R HN 0.483 nan 8.270 nan 0.000 0.492 453 K N 0.263 120.626 120.400 -0.062 0.000 2.228 453 K HA 0.048 4.371 4.320 0.005 0.000 0.202 453 K C 1.121 177.704 176.600 -0.028 0.000 1.051 453 K CA 0.829 57.070 56.287 -0.076 0.000 0.960 453 K CB 0.311 32.715 32.500 -0.160 0.000 0.743 453 K HN 0.737 nan 8.250 nan 0.000 0.458 454 G N 1.282 110.075 108.800 -0.013 0.000 2.655 454 G HA2 -0.232 3.732 3.960 0.005 0.000 0.680 454 G HA3 -0.232 3.732 3.960 0.005 0.000 0.680 454 G C 0.543 175.455 174.900 0.019 0.000 1.302 454 G CA -0.283 44.820 45.100 0.006 0.000 0.872 454 G HN 0.226 nan 8.290 nan 0.000 0.540 455 I N -2.632 117.951 120.570 0.022 0.000 2.700 455 I HA -0.047 4.126 4.170 0.005 0.000 0.261 455 I C 1.744 177.885 176.117 0.040 0.000 1.219 455 I CA 1.827 63.143 61.300 0.026 0.000 1.463 455 I CB -0.236 37.776 38.000 0.020 0.000 1.092 455 I HN 0.343 nan 8.210 nan 0.000 0.452 456 Q N 1.346 121.175 119.800 0.047 0.000 2.360 456 Q HA 0.279 4.622 4.340 0.005 0.000 0.202 456 Q C 2.236 178.295 176.000 0.099 0.000 0.915 456 Q CA 0.764 56.604 55.803 0.062 0.000 0.943 456 Q CB 0.388 29.158 28.738 0.053 0.000 1.064 456 Q HN 0.665 nan 8.270 nan 0.000 0.511 457 A N 1.457 124.344 122.820 0.111 0.000 1.884 457 A HA -0.247 4.076 4.320 0.005 0.000 0.219 457 A C 2.031 179.778 177.584 0.271 0.000 1.197 457 A CA 1.592 53.744 52.037 0.192 0.000 0.637 457 A CB -0.218 18.864 19.000 0.137 0.000 0.827 457 A HN 0.186 nan 8.150 nan 0.000 0.450 458 E N -0.743 119.584 120.200 0.212 0.000 2.047 458 E HA -0.187 4.167 4.350 0.005 0.000 0.191 458 E C 2.041 178.712 176.600 0.120 0.000 0.987 458 E CA 1.358 57.877 56.400 0.197 0.000 0.799 458 E CB -0.434 29.358 29.700 0.154 0.000 0.752 458 E HN 0.819 nan 8.360 nan 0.000 0.449 459 E N 0.179 120.433 120.200 0.090 0.000 2.085 459 E HA -0.179 4.174 4.350 0.005 0.000 0.194 459 E C 2.090 178.717 176.600 0.045 0.000 0.994 459 E CA 0.848 57.282 56.400 0.057 0.000 0.801 459 E CB 0.039 29.768 29.700 0.048 0.000 0.743 459 E HN 0.086 nan 8.360 nan 0.000 0.453 460 I N 0.931 121.538 120.570 0.062 0.000 2.179 460 I HA -0.246 3.927 4.170 0.005 0.000 0.242 460 I C 2.570 178.668 176.117 -0.032 0.000 1.088 460 I CA 0.867 62.190 61.300 0.039 0.000 1.357 460 I CB -1.154 36.899 38.000 0.089 0.000 1.051 460 I HN 0.303 nan 8.210 nan 0.000 0.409 461 L N 0.790 121.959 121.223 -0.090 0.000 2.027 461 L HA -0.190 4.153 4.340 0.005 0.000 0.206 461 L C 2.542 179.342 176.870 -0.117 0.000 1.074 461 L CA 1.817 56.490 54.840 -0.278 0.000 0.745 461 L CB -0.777 41.014 42.059 -0.447 0.000 0.898 461 L HN 0.197 nan 8.230 nan 0.000 0.433 462 Q N -0.756 119.021 119.800 -0.039 0.000 2.124 462 Q HA -0.149 4.194 4.340 0.005 0.000 0.202 462 Q C 2.174 178.153 176.000 -0.035 0.000 0.977 462 Q CA 2.068 57.858 55.803 -0.022 0.000 0.850 462 Q CB -0.792 27.955 28.738 0.016 0.000 0.901 462 Q HN 0.544 nan 8.270 nan 0.000 0.429 463 T N 0.589 115.133 114.554 -0.017 0.000 2.821 463 T HA -0.152 4.201 4.350 0.005 0.000 0.267 463 T C 1.546 176.224 174.700 -0.037 0.000 1.046 463 T CA 1.197 63.286 62.100 -0.019 0.000 1.139 463 T CB -0.343 68.527 68.868 0.003 0.000 0.871 463 T HN 0.334 nan 8.240 nan 0.000 0.454 464 Y N 1.861 122.062 120.300 -0.165 0.000 2.133 464 Y HA -0.002 4.552 4.550 0.005 0.000 0.287 464 Y C 1.964 177.734 175.900 -0.217 0.000 1.134 464 Y CA 1.023 58.991 58.100 -0.220 0.000 1.133 464 Y CB -0.616 37.628 38.460 -0.360 0.000 0.987 464 Y HN 0.092 nan 8.280 nan 0.000 0.502 465 L N 0.319 121.346 121.223 -0.326 0.000 2.079 465 L HA -0.233 4.111 4.340 0.005 0.000 0.210 465 L C 2.485 179.200 176.870 -0.259 0.000 1.081 465 L CA 1.843 56.477 54.840 -0.345 0.000 0.752 465 L CB -0.644 41.317 42.059 -0.163 0.000 0.896 465 L HN 0.149 nan 8.230 nan 0.000 0.433 466 K N 0.845 121.140 120.400 -0.174 0.000 2.063 466 K HA -0.181 4.143 4.320 0.005 0.000 0.208 466 K C 2.203 178.716 176.600 -0.145 0.000 1.048 466 K CA 1.934 58.150 56.287 -0.119 0.000 0.928 466 K CB -0.361 32.094 32.500 -0.075 0.000 0.713 466 K HN 0.351 nan 8.250 nan 0.000 0.442 467 S N -0.640 114.940 115.700 -0.199 0.000 2.515 467 S HA 0.011 4.485 4.470 0.005 0.000 0.231 467 S C 1.295 175.760 174.600 -0.225 0.000 0.987 467 S CA 0.449 58.537 58.200 -0.188 0.000 0.936 467 S CB -0.078 63.016 63.200 -0.177 0.000 0.766 467 S HN 0.147 nan 8.310 nan 0.000 0.528 468 K N 1.077 121.293 120.400 -0.307 0.000 2.353 468 K HA 0.273 4.596 4.320 0.005 0.000 0.195 468 K C 1.706 178.231 176.600 -0.125 0.000 1.031 468 K CA 0.266 56.405 56.287 -0.247 0.000 1.079 468 K CB -0.134 32.146 32.500 -0.366 0.000 0.857 468 K HN 0.631 nan 8.250 nan 0.000 0.535 469 E N 1.175 121.310 120.200 -0.109 0.000 2.086 469 E HA -0.242 4.111 4.350 0.005 0.000 0.200 469 E C 1.888 178.467 176.600 -0.035 0.000 1.012 469 E CA 1.755 58.125 56.400 -0.049 0.000 0.812 469 E CB 0.100 29.770 29.700 -0.049 0.000 0.743 469 E HN 0.110 nan 8.360 nan 0.000 0.453 470 S N -0.204 115.465 115.700 -0.052 0.000 2.356 470 S HA -0.200 4.274 4.470 0.005 0.000 0.223 470 S C 2.036 176.604 174.600 -0.053 0.000 1.032 470 S CA 1.577 59.749 58.200 -0.046 0.000 1.005 470 S CB -0.308 62.864 63.200 -0.048 0.000 0.867 470 S HN 0.451 nan 8.310 nan 0.000 0.449 471 M N 0.612 120.171 119.600 -0.068 0.000 2.159 471 M HA -0.117 4.366 4.480 0.005 0.000 0.263 471 M C 1.893 178.117 176.300 -0.127 0.000 1.063 471 M CA 1.840 57.086 55.300 -0.091 0.000 1.110 471 M CB -0.605 31.938 32.600 -0.095 0.000 1.374 471 M HN 0.328 nan 8.290 nan 0.000 0.411 472 T N -0.029 114.481 114.554 -0.075 0.000 2.812 472 T HA -0.163 4.190 4.350 0.005 0.000 0.264 472 T C 1.264 175.998 174.700 0.056 0.000 1.042 472 T CA 1.777 63.866 62.100 -0.018 0.000 1.140 472 T CB -0.436 68.541 68.868 0.181 0.000 0.870 472 T HN 0.541 nan 8.240 nan 0.000 0.445 473 D N 1.188 121.599 120.400 0.019 0.000 2.149 473 D HA -0.054 4.589 4.640 0.005 0.000 0.198 473 D C 2.204 178.469 176.300 -0.058 0.000 0.990 473 D CA 1.166 55.153 54.000 -0.022 0.000 0.839 473 D CB -0.263 40.517 40.800 -0.032 0.000 0.948 473 D HN 0.331 nan 8.370 nan 0.000 0.460 474 A N 0.313 123.100 122.820 -0.056 0.000 1.883 474 A HA -0.172 4.151 4.320 0.005 0.000 0.217 474 A C 2.410 179.961 177.584 -0.055 0.000 1.186 474 A CA 1.526 53.528 52.037 -0.059 0.000 0.624 474 A CB -0.916 18.047 19.000 -0.061 0.000 0.822 474 A HN 0.406 nan 8.150 nan 0.000 0.444 475 I N -0.860 119.676 120.570 -0.057 0.000 2.286 475 I HA -0.235 3.938 4.170 0.005 0.000 0.248 475 I C 2.458 178.604 176.117 0.050 0.000 1.115 475 I CA 1.274 62.572 61.300 -0.004 0.000 1.392 475 I CB -0.370 37.583 38.000 -0.079 0.000 1.065 475 I HN 0.431 nan 8.210 nan 0.000 0.418 476 L N 0.728 121.911 121.223 -0.066 0.000 1.988 476 L HA -0.212 4.131 4.340 0.005 0.000 0.207 476 L C 2.499 179.226 176.870 -0.237 0.000 1.071 476 L CA 1.895 56.461 54.840 -0.456 0.000 0.744 476 L CB -0.782 40.805 42.059 -0.788 0.000 0.893 476 L HN 0.161 nan 8.230 nan 0.000 0.433 477 Q N -0.730 118.972 119.800 -0.162 0.000 2.364 477 Q HA -0.127 4.216 4.340 0.005 0.000 0.209 477 Q C 1.986 177.948 176.000 -0.064 0.000 0.977 477 Q CA 1.741 57.482 55.803 -0.104 0.000 0.885 477 Q CB -0.724 27.967 28.738 -0.079 0.000 0.941 477 Q HN 0.572 nan 8.270 nan 0.000 0.464 478 T N 0.450 114.975 114.554 -0.048 0.000 3.051 478 T HA -0.031 4.322 4.350 0.005 0.000 0.255 478 T C 0.490 175.189 174.700 -0.001 0.000 1.085 478 T CA -0.083 62.006 62.100 -0.019 0.000 1.109 478 T CB 0.095 68.958 68.868 -0.009 0.000 0.921 478 T HN 0.159 nan 8.240 nan 0.000 0.488 479 D N 2.342 122.744 120.400 0.003 0.000 2.348 479 D HA 0.033 4.676 4.640 0.005 0.000 0.259 479 D C 0.743 177.051 176.300 0.013 0.000 1.296 479 D CA 0.155 54.175 54.000 0.034 0.000 0.931 479 D CB 0.743 41.589 40.800 0.076 0.000 1.067 479 D HN 0.345 nan 8.370 nan 0.000 0.503 480 Q N 1.305 121.115 119.800 0.017 0.000 2.515 480 Q HA -0.061 4.282 4.340 0.005 0.000 0.212 480 Q C 1.646 177.655 176.000 0.014 0.000 0.970 480 Q CA 0.699 56.507 55.803 0.009 0.000 0.941 480 Q CB 0.242 28.985 28.738 0.009 0.000 0.998 480 Q HN 0.523 nan 8.270 nan 0.000 0.518 481 T N -2.871 111.699 114.554 0.027 0.000 3.107 481 T HA 0.210 4.563 4.350 0.005 0.000 0.249 481 T C 0.481 175.198 174.700 0.028 0.000 1.096 481 T CA -0.121 61.997 62.100 0.031 0.000 1.012 481 T CB 0.138 69.034 68.868 0.046 0.000 0.977 481 T HN 0.002 nan 8.240 nan 0.000 0.527 482 L N 2.884 124.118 121.223 0.017 0.000 2.317 482 L HA 0.494 4.838 4.340 0.005 0.000 0.281 482 L C 0.839 177.704 176.870 -0.007 0.000 1.024 482 L CA -1.124 53.720 54.840 0.007 0.000 0.810 482 L CB 1.750 43.803 42.059 -0.011 0.000 1.240 482 L HN 0.214 nan 8.230 nan 0.000 0.427 483 T N -2.361 112.190 114.554 -0.004 0.000 2.813 483 T HA 0.033 4.386 4.350 0.005 0.000 0.297 483 T C 0.946 175.634 174.700 -0.019 0.000 1.036 483 T CA -0.378 61.717 62.100 -0.008 0.000 1.044 483 T CB 1.291 70.158 68.868 -0.002 0.000 0.993 483 T HN 0.796 nan 8.240 nan 0.000 0.535 484 E N 0.331 120.520 120.200 -0.019 0.000 2.110 484 E HA -0.191 4.162 4.350 0.005 0.000 0.193 484 E C 1.961 178.546 176.600 -0.024 0.000 0.988 484 E CA 0.835 57.220 56.400 -0.025 0.000 0.804 484 E CB -0.024 29.664 29.700 -0.020 0.000 0.745 484 E HN 0.539 nan 8.360 nan 0.000 0.458 485 K N 0.868 121.258 120.400 -0.016 0.000 2.057 485 K HA -0.148 4.175 4.320 0.005 0.000 0.206 485 K C 1.879 178.471 176.600 -0.013 0.000 1.050 485 K CA 1.457 57.737 56.287 -0.012 0.000 0.935 485 K CB -0.078 32.418 32.500 -0.006 0.000 0.715 485 K HN 0.274 nan 8.250 nan 0.000 0.439 486 E N 0.375 120.567 120.200 -0.012 0.000 2.085 486 E HA -0.186 4.167 4.350 0.005 0.000 0.194 486 E C 2.058 178.640 176.600 -0.030 0.000 0.994 486 E CA 1.277 57.672 56.400 -0.009 0.000 0.801 486 E CB -0.001 29.700 29.700 0.001 0.000 0.743 486 E HN 0.274 nan 8.360 nan 0.000 0.453 487 K N 0.841 121.208 120.400 -0.056 0.000 2.057 487 K HA -0.187 4.136 4.320 0.005 0.000 0.207 487 K C 2.235 178.792 176.600 -0.071 0.000 1.049 487 K CA 1.205 57.432 56.287 -0.099 0.000 0.931 487 K CB -0.090 32.345 32.500 -0.108 0.000 0.714 487 K HN 0.120 nan 8.250 nan 0.000 0.440 488 E N 0.937 121.109 120.200 -0.045 0.000 2.085 488 E HA -0.220 4.134 4.350 0.005 0.000 0.194 488 E C 1.898 178.486 176.600 -0.020 0.000 0.994 488 E CA 1.109 57.491 56.400 -0.031 0.000 0.801 488 E CB 0.136 29.823 29.700 -0.022 0.000 0.743 488 E HN 0.122 nan 8.360 nan 0.000 0.453 489 I N 1.380 121.942 120.570 -0.013 0.000 2.252 489 I HA -0.189 3.984 4.170 0.005 0.000 0.245 489 I C 2.439 178.561 176.117 0.008 0.000 1.102 489 I CA 1.123 62.423 61.300 0.001 0.000 1.385 489 I CB -1.335 36.670 38.000 0.008 0.000 1.064 489 I HN 0.185 nan 8.210 nan 0.000 0.414 490 E N 1.063 121.263 120.200 0.001 0.000 2.058 490 E HA -0.146 4.207 4.350 0.005 0.000 0.194 490 E C 2.444 179.054 176.600 0.018 0.000 0.997 490 E CA 1.013 57.427 56.400 0.023 0.000 0.801 490 E CB -0.291 29.398 29.700 -0.019 0.000 0.746 490 E HN 0.263 nan 8.360 nan 0.000 0.450 491 V N 1.001 120.903 119.914 -0.019 0.000 2.332 491 V HA -0.255 3.869 4.120 0.005 0.000 0.248 491 V C 2.467 178.564 176.094 0.004 0.000 1.055 491 V CA 2.191 64.483 62.300 -0.013 0.000 1.038 491 V CB -0.466 31.338 31.823 -0.031 0.000 0.651 491 V HN 0.305 nan 8.190 nan 0.000 0.450 492 E N -0.000 120.202 120.200 0.003 0.000 2.072 492 E HA -0.247 4.107 4.350 0.005 0.000 0.191 492 E C 2.480 179.091 176.600 0.017 0.000 0.985 492 E CA 1.209 57.613 56.400 0.008 0.000 0.801 492 E CB -0.105 29.598 29.700 0.005 0.000 0.750 492 E HN 0.457 nan 8.360 nan 0.000 0.452 493 R N 0.183 120.698 120.500 0.026 0.000 2.080 493 R HA -0.159 4.185 4.340 0.005 0.000 0.236 493 R C 2.252 178.575 176.300 0.039 0.000 1.137 493 R CA 1.780 57.901 56.100 0.035 0.000 0.943 493 R CB -0.377 29.952 30.300 0.048 0.000 0.846 493 R HN 0.117 nan 8.270 nan 0.000 0.431 494 V N 1.722 121.665 119.914 0.049 0.000 2.469 494 V HA -0.271 3.852 4.120 0.005 0.000 0.251 494 V C 2.483 178.595 176.094 0.031 0.000 1.064 494 V CA 2.182 64.512 62.300 0.050 0.000 1.066 494 V CB -0.580 31.283 31.823 0.067 0.000 0.667 494 V HN 0.437 nan 8.190 nan 0.000 0.461 495 K N 0.257 120.671 120.400 0.022 0.000 2.057 495 K HA -0.139 4.184 4.320 0.005 0.000 0.206 495 K C 2.198 178.807 176.600 0.015 0.000 1.050 495 K CA 1.474 57.769 56.287 0.014 0.000 0.935 495 K CB -0.288 32.217 32.500 0.008 0.000 0.715 495 K HN 0.425 nan 8.250 nan 0.000 0.439 496 A N 1.235 124.066 122.820 0.017 0.000 1.898 496 A HA -0.188 4.136 4.320 0.005 0.000 0.216 496 A C 2.009 179.605 177.584 0.021 0.000 1.181 496 A CA 1.638 53.686 52.037 0.017 0.000 0.620 496 A CB -0.562 18.448 19.000 0.017 0.000 0.819 496 A HN 0.573 nan 8.150 nan 0.000 0.442 497 E N -0.300 119.916 120.200 0.026 0.000 2.118 497 E HA -0.188 4.165 4.350 0.005 0.000 0.195 497 E C 2.161 178.779 176.600 0.029 0.000 0.992 497 E CA 1.352 57.771 56.400 0.031 0.000 0.804 497 E CB -0.142 29.580 29.700 0.037 0.000 0.741 497 E HN 0.561 nan 8.360 nan 0.000 0.458 498 S N -0.503 115.212 115.700 0.023 0.000 2.368 498 S HA -0.079 4.394 4.470 0.005 0.000 0.224 498 S C 1.992 176.603 174.600 0.018 0.000 1.029 498 S CA 1.096 59.306 58.200 0.018 0.000 0.988 498 S CB -0.203 63.003 63.200 0.010 0.000 0.838 498 S HN 0.424 nan 8.310 nan 0.000 0.462 499 A N 1.167 123.997 122.820 0.017 0.000 1.969 499 A HA -0.064 4.259 4.320 0.005 0.000 0.218 499 A C 2.223 179.819 177.584 0.021 0.000 1.169 499 A CA 1.258 53.305 52.037 0.016 0.000 0.635 499 A CB -0.578 18.429 19.000 0.012 0.000 0.810 499 A HN 0.555 nan 8.150 nan 0.000 0.445 500 Q N -0.275 119.539 119.800 0.024 0.000 2.050 500 Q HA -0.131 4.212 4.340 0.005 0.000 0.202 500 Q C 2.480 178.502 176.000 0.036 0.000 0.980 500 Q CA 1.659 57.478 55.803 0.028 0.000 0.840 500 Q CB -0.838 27.917 28.738 0.027 0.000 0.898 500 Q HN 0.642 nan 8.270 nan 0.000 0.424 501 A N 0.844 123.687 122.820 0.038 0.000 1.865 501 A HA -0.175 4.148 4.320 0.005 0.000 0.217 501 A C 2.486 180.096 177.584 0.044 0.000 1.191 501 A CA 2.010 54.076 52.037 0.047 0.000 0.623 501 A CB -0.750 18.279 19.000 0.048 0.000 0.826 501 A HN 0.345 nan 8.150 nan 0.000 0.444 502 S N -0.219 115.501 115.700 0.034 0.000 2.400 502 S HA -0.065 4.409 4.470 0.005 0.000 0.232 502 S C 2.213 176.836 174.600 0.038 0.000 1.025 502 S CA 1.164 59.383 58.200 0.031 0.000 0.993 502 S CB -0.465 62.748 63.200 0.021 0.000 0.808 502 S HN 0.799 nan 8.310 nan 0.000 0.478 503 A N 1.850 124.693 122.820 0.039 0.000 1.858 503 A HA -0.129 4.194 4.320 0.005 0.000 0.216 503 A C 2.081 179.709 177.584 0.073 0.000 1.190 503 A CA 1.419 53.483 52.037 0.044 0.000 0.617 503 A CB -0.464 18.556 19.000 0.034 0.000 0.827 503 A HN 0.405 nan 8.150 nan 0.000 0.443 504 K N -0.889 119.556 120.400 0.074 0.000 2.009 504 K HA -0.155 4.168 4.320 0.005 0.000 0.210 504 K C 2.168 178.818 176.600 0.083 0.000 1.049 504 K CA 1.925 58.268 56.287 0.094 0.000 0.929 504 K CB -0.370 32.170 32.500 0.067 0.000 0.714 504 K HN 0.513 nan 8.250 nan 0.000 0.440 505 M N 0.532 120.168 119.600 0.061 0.000 2.144 505 M HA -0.212 4.271 4.480 0.005 0.000 0.260 505 M C 2.264 178.596 176.300 0.053 0.000 1.067 505 M CA 1.186 56.515 55.300 0.048 0.000 1.095 505 M CB -0.385 32.242 32.600 0.045 0.000 1.365 505 M HN 0.135 nan 8.290 nan 0.000 0.406 506 L N -0.202 121.061 121.223 0.067 0.000 2.046 506 L HA -0.207 4.137 4.340 0.005 0.000 0.208 506 L C 2.442 179.381 176.870 0.116 0.000 1.077 506 L CA 2.036 56.918 54.840 0.071 0.000 0.747 506 L CB -1.052 41.041 42.059 0.058 0.000 0.896 506 L HN 0.352 nan 8.230 nan 0.000 0.432 507 H N -0.524 118.553 119.070 0.012 0.000 2.267 507 H HA -0.186 4.373 4.556 0.005 0.000 0.297 507 H C 1.974 177.309 175.328 0.012 0.000 1.080 507 H CA 1.805 57.859 56.048 0.010 0.000 1.278 507 H CB 0.123 29.891 29.762 0.009 0.000 1.365 507 H HN 0.477 nan 8.280 nan 0.000 0.489 508 E N -0.147 119.993 120.200 -0.101 0.000 2.219 508 E HA -0.228 4.125 4.350 0.005 0.000 0.198 508 E C 2.181 178.746 176.600 -0.058 0.000 0.998 508 E CA 1.210 57.508 56.400 -0.169 0.000 0.818 508 E CB -0.073 29.567 29.700 -0.100 0.000 0.741 508 E HN 0.421 nan 8.360 nan 0.000 0.477 509 M N 0.793 120.394 119.600 0.002 0.000 2.200 509 M HA -0.148 4.336 4.480 0.005 0.000 0.265 509 M C 1.760 178.075 176.300 0.025 0.000 1.066 509 M CA 1.714 57.023 55.300 0.015 0.000 1.127 509 M CB 0.074 32.690 32.600 0.027 0.000 1.379 509 M HN -0.054 nan 8.290 nan 0.000 0.420 510 Q N -0.899 118.935 119.800 0.056 0.000 2.119 510 Q HA -0.170 4.173 4.340 0.005 0.000 0.201 510 Q C 2.162 178.196 176.000 0.057 0.000 0.972 510 Q CA 1.388 57.232 55.803 0.069 0.000 0.847 510 Q CB -0.388 28.417 28.738 0.111 0.000 0.903 510 Q HN 0.368 nan 8.270 nan 0.000 0.433 511 R N 2.265 122.790 120.500 0.042 0.000 2.091 511 R HA -0.181 4.162 4.340 0.005 0.000 0.238 511 R C 2.015 178.311 176.300 -0.007 0.000 1.136 511 R CA 2.098 58.198 56.100 0.001 0.000 0.959 511 R CB -0.294 29.933 30.300 -0.122 0.000 0.856 511 R HN 0.277 nan 8.270 nan 0.000 0.437 512 K N -0.368 120.024 120.400 -0.015 0.000 2.057 512 K HA -0.091 4.232 4.320 0.005 0.000 0.207 512 K C 1.650 178.251 176.600 0.002 0.000 1.049 512 K CA 1.832 58.114 56.287 -0.008 0.000 0.931 512 K CB -0.400 32.095 32.500 -0.007 0.000 0.714 512 K HN 0.261 nan 8.250 nan 0.000 0.440 513 N N 0.793 119.497 118.700 0.008 0.000 2.223 513 N HA -0.137 4.606 4.740 0.005 0.000 0.185 513 N C 1.453 176.969 175.510 0.010 0.000 1.016 513 N CA 1.439 54.495 53.050 0.009 0.000 0.863 513 N CB 0.025 38.520 38.487 0.013 0.000 0.983 513 N HN 0.465 nan 8.380 nan 0.000 0.429 514 E N 0.978 121.187 120.200 0.015 0.000 2.107 514 E HA -0.131 4.222 4.350 0.005 0.000 0.191 514 E C 1.807 178.415 176.600 0.013 0.000 0.982 514 E CA 0.645 57.055 56.400 0.017 0.000 0.809 514 E CB -0.050 29.666 29.700 0.026 0.000 0.756 514 E HN 0.398 nan 8.360 nan 0.000 0.459 515 Q N -0.118 119.687 119.800 0.009 0.000 2.167 515 Q HA -0.104 4.239 4.340 0.005 0.000 0.202 515 Q C 2.148 178.152 176.000 0.007 0.000 0.970 515 Q CA 0.988 56.795 55.803 0.008 0.000 0.855 515 Q CB 0.062 28.801 28.738 0.002 0.000 0.911 515 Q HN 0.255 nan 8.270 nan 0.000 0.438 516 M N -0.459 119.143 119.600 0.003 0.000 2.123 516 M HA -0.071 4.412 4.480 0.005 0.000 0.263 516 M C 2.004 178.305 176.300 0.003 0.000 1.069 516 M CA 1.242 56.541 55.300 -0.002 0.000 1.133 516 M CB -0.614 31.983 32.600 -0.005 0.000 1.356 516 M HN 0.281 nan 8.290 nan 0.000 0.415 517 M N -0.119 119.484 119.600 0.004 0.000 2.213 517 M HA -0.144 4.339 4.480 0.005 0.000 0.263 517 M C 1.981 178.289 176.300 0.013 0.000 1.062 517 M CA 1.318 56.620 55.300 0.004 0.000 1.105 517 M CB -1.224 31.377 32.600 0.001 0.000 1.385 517 M HN 0.388 nan 8.290 nan 0.000 0.417 518 E N 0.008 120.219 120.200 0.018 0.000 2.028 518 E HA -0.266 4.087 4.350 0.005 0.000 0.191 518 E C 2.002 178.625 176.600 0.039 0.000 0.988 518 E CA 1.340 57.756 56.400 0.027 0.000 0.799 518 E CB 0.033 29.748 29.700 0.024 0.000 0.755 518 E HN 0.326 nan 8.360 nan 0.000 0.447 519 Q N 1.425 121.247 119.800 0.036 0.000 2.181 519 Q HA -0.188 4.155 4.340 0.005 0.000 0.205 519 Q C 1.907 177.949 176.000 0.070 0.000 0.980 519 Q CA 1.887 57.721 55.803 0.052 0.000 0.862 519 Q CB -0.202 28.557 28.738 0.035 0.000 0.905 519 Q HN 0.174 nan 8.270 nan 0.000 0.429 520 K N -0.439 119.992 120.400 0.051 0.000 2.057 520 K HA -0.185 4.138 4.320 0.005 0.000 0.207 520 K C 1.818 178.478 176.600 0.099 0.000 1.049 520 K CA 1.420 57.744 56.287 0.062 0.000 0.931 520 K CB -0.027 32.487 32.500 0.024 0.000 0.714 520 K HN 0.081 nan 8.250 nan 0.000 0.440 521 E N 1.048 121.296 120.200 0.080 0.000 2.072 521 E HA -0.119 4.234 4.350 0.005 0.000 0.191 521 E C 2.039 178.736 176.600 0.163 0.000 0.985 521 E CA 1.125 57.593 56.400 0.114 0.000 0.801 521 E CB 0.034 29.776 29.700 0.070 0.000 0.750 521 E HN 0.274 nan 8.360 nan 0.000 0.452 522 R N -0.113 120.456 120.500 0.114 0.000 2.081 522 R HA -0.051 4.292 4.340 0.005 0.000 0.235 522 R C 2.584 178.951 176.300 0.111 0.000 1.131 522 R CA 1.515 57.674 56.100 0.098 0.000 0.960 522 R CB -0.268 30.076 30.300 0.074 0.000 0.856 522 R HN 0.022 nan 8.270 nan 0.000 0.436 523 S N 0.217 116.003 115.700 0.144 0.000 2.356 523 S HA -0.205 4.268 4.470 0.005 0.000 0.223 523 S C 1.630 176.370 174.600 0.233 0.000 1.032 523 S CA 1.360 59.661 58.200 0.169 0.000 1.005 523 S CB -0.444 62.886 63.200 0.218 0.000 0.867 523 S HN 0.394 nan 8.310 nan 0.000 0.449 524 Y N 2.192 122.564 120.300 0.120 0.000 2.165 524 Y HA -0.218 4.336 4.550 0.005 0.000 0.286 524 Y C 2.336 178.290 175.900 0.089 0.000 1.155 524 Y CA 1.794 59.955 58.100 0.102 0.000 1.164 524 Y CB -0.475 38.012 38.460 0.046 0.000 0.978 524 Y HN 0.277 nan 8.280 nan 0.000 0.513 525 Q N -0.715 119.113 119.800 0.047 0.000 2.230 525 Q HA -0.179 4.164 4.340 0.005 0.000 0.202 525 Q C 2.049 178.005 176.000 -0.074 0.000 0.963 525 Q CA 1.315 57.081 55.803 -0.061 0.000 0.866 525 Q CB -0.042 28.727 28.738 0.053 0.000 0.931 525 Q HN 0.423 nan 8.270 nan 0.000 0.452 526 E N 0.219 120.396 120.200 -0.039 0.000 2.106 526 E HA -0.176 4.177 4.350 0.005 0.000 0.192 526 E C 1.660 178.183 176.600 -0.128 0.000 0.984 526 E CA 1.265 57.615 56.400 -0.083 0.000 0.806 526 E CB -0.010 29.630 29.700 -0.102 0.000 0.750 526 E HN 0.383 nan 8.360 nan 0.000 0.458 527 H N -0.038 118.971 119.070 -0.101 0.000 2.353 527 H HA -0.062 4.497 4.556 0.005 0.000 0.300 527 H C 2.178 177.414 175.328 -0.153 0.000 1.090 527 H CA 1.607 57.586 56.048 -0.115 0.000 1.327 527 H CB -0.093 29.586 29.762 -0.138 0.000 1.383 527 H HN 0.223 nan 8.280 nan 0.000 0.508 528 L N 0.640 121.791 121.223 -0.120 0.000 2.093 528 L HA -0.164 4.179 4.340 0.005 0.000 0.208 528 L C 2.720 179.532 176.870 -0.098 0.000 1.085 528 L CA 1.103 55.840 54.840 -0.171 0.000 0.755 528 L CB -0.273 41.613 42.059 -0.288 0.000 0.904 528 L HN 0.179 nan 8.230 nan 0.000 0.435 529 K N 0.168 120.521 120.400 -0.079 0.000 2.026 529 K HA -0.219 4.104 4.320 0.005 0.000 0.208 529 K C 2.080 178.661 176.600 -0.030 0.000 1.048 529 K CA 1.526 57.784 56.287 -0.048 0.000 0.929 529 K CB -0.011 32.464 32.500 -0.042 0.000 0.713 529 K HN 0.359 nan 8.250 nan 0.000 0.439 530 Q N 0.293 120.076 119.800 -0.028 0.000 2.172 530 Q HA -0.127 4.216 4.340 0.005 0.000 0.200 530 Q C 2.161 178.174 176.000 0.022 0.000 0.964 530 Q CA 0.928 56.729 55.803 -0.002 0.000 0.855 530 Q CB -0.027 28.711 28.738 -0.000 0.000 0.918 530 Q HN 0.267 nan 8.270 nan 0.000 0.444 531 L N 0.408 121.642 121.223 0.018 0.000 2.027 531 L HA -0.122 4.221 4.340 0.005 0.000 0.206 531 L C 2.112 178.989 176.870 0.011 0.000 1.074 531 L CA 1.926 56.781 54.840 0.026 0.000 0.745 531 L CB -0.833 41.199 42.059 -0.045 0.000 0.898 531 L HN 0.038 nan 8.230 nan 0.000 0.433 532 T N -0.347 114.197 114.554 -0.016 0.000 2.720 532 T HA -0.219 4.134 4.350 0.005 0.000 0.268 532 T C 1.720 176.426 174.700 0.009 0.000 1.037 532 T CA 1.902 63.998 62.100 -0.006 0.000 1.144 532 T CB -0.251 68.606 68.868 -0.019 0.000 0.864 532 T HN 0.474 nan 8.240 nan 0.000 0.444 533 E N 0.538 120.742 120.200 0.007 0.000 2.077 533 E HA -0.136 4.218 4.350 0.005 0.000 0.193 533 E C 2.309 178.920 176.600 0.018 0.000 0.989 533 E CA 0.970 57.376 56.400 0.010 0.000 0.800 533 E CB -0.086 29.616 29.700 0.005 0.000 0.746 533 E HN 0.399 nan 8.360 nan 0.000 0.452 534 K N 0.590 121.006 120.400 0.028 0.000 2.057 534 K HA -0.144 4.179 4.320 0.005 0.000 0.207 534 K C 2.105 178.732 176.600 0.045 0.000 1.049 534 K CA 1.280 57.589 56.287 0.036 0.000 0.931 534 K CB 0.008 32.538 32.500 0.051 0.000 0.714 534 K HN 0.082 nan 8.250 nan 0.000 0.440 535 M N 0.380 120.014 119.600 0.056 0.000 2.229 535 M HA -0.146 4.338 4.480 0.005 0.000 0.264 535 M C 2.058 178.384 176.300 0.043 0.000 1.063 535 M CA 1.420 56.758 55.300 0.063 0.000 1.114 535 M CB -0.164 32.482 32.600 0.076 0.000 1.387 535 M HN 0.144 nan 8.290 nan 0.000 0.420 536 E N 1.170 121.389 120.200 0.031 0.000 2.047 536 E HA -0.164 4.189 4.350 0.005 0.000 0.191 536 E C 1.563 178.175 176.600 0.020 0.000 0.987 536 E CA 1.587 58.001 56.400 0.023 0.000 0.799 536 E CB -0.173 29.537 29.700 0.017 0.000 0.752 536 E HN 0.351 nan 8.360 nan 0.000 0.449 537 N N 1.061 119.772 118.700 0.019 0.000 2.166 537 N HA -0.131 4.613 4.740 0.005 0.000 0.186 537 N C 1.185 176.704 175.510 0.016 0.000 1.019 537 N CA 1.421 54.479 53.050 0.014 0.000 0.856 537 N CB -0.369 38.123 38.487 0.009 0.000 0.993 537 N HN 0.280 nan 8.380 nan 0.000 0.426 538 D N 0.421 120.836 120.400 0.025 0.000 2.144 538 D HA -0.115 4.529 4.640 0.005 0.000 0.200 538 D C 1.970 178.286 176.300 0.026 0.000 0.978 538 D CA 0.559 54.575 54.000 0.027 0.000 0.833 538 D CB -0.092 40.734 40.800 0.043 0.000 0.961 538 D HN 0.294 nan 8.370 nan 0.000 0.470 539 R N 0.823 121.340 120.500 0.028 0.000 2.073 539 R HA -0.111 4.232 4.340 0.005 0.000 0.234 539 R C 2.151 178.462 176.300 0.020 0.000 1.134 539 R CA 0.999 57.114 56.100 0.025 0.000 0.952 539 R CB -0.239 30.076 30.300 0.026 0.000 0.850 539 R HN 0.004 nan 8.270 nan 0.000 0.433 540 V N 1.115 121.039 119.914 0.017 0.000 2.343 540 V HA -0.256 3.868 4.120 0.005 0.000 0.247 540 V C 2.432 178.533 176.094 0.012 0.000 1.051 540 V CA 2.107 64.415 62.300 0.013 0.000 1.036 540 V CB -0.586 31.243 31.823 0.010 0.000 0.654 540 V HN 0.409 nan 8.190 nan 0.000 0.451 541 Q N 0.069 119.876 119.800 0.011 0.000 2.084 541 Q HA -0.206 4.137 4.340 0.005 0.000 0.202 541 Q C 1.965 177.973 176.000 0.013 0.000 0.978 541 Q CA 2.007 57.815 55.803 0.008 0.000 0.844 541 Q CB -0.617 28.123 28.738 0.003 0.000 0.898 541 Q HN 0.517 nan 8.270 nan 0.000 0.426 542 L N -0.255 120.978 121.223 0.016 0.000 2.046 542 L HA -0.060 4.283 4.340 0.005 0.000 0.208 542 L C 2.065 178.948 176.870 0.021 0.000 1.077 542 L CA 1.581 56.434 54.840 0.021 0.000 0.747 542 L CB -0.905 41.168 42.059 0.023 0.000 0.896 542 L HN 0.458 nan 8.230 nan 0.000 0.432 543 L N -0.095 121.140 121.223 0.019 0.000 2.046 543 L HA -0.225 4.119 4.340 0.005 0.000 0.208 543 L C 2.576 179.457 176.870 0.017 0.000 1.077 543 L CA 2.097 56.948 54.840 0.018 0.000 0.747 543 L CB -0.831 41.237 42.059 0.016 0.000 0.896 543 L HN 0.397 nan 8.230 nan 0.000 0.432 544 K N -0.506 119.904 120.400 0.016 0.000 2.057 544 K HA -0.228 4.096 4.320 0.005 0.000 0.207 544 K C 1.982 178.594 176.600 0.021 0.000 1.049 544 K CA 1.925 58.221 56.287 0.017 0.000 0.931 544 K CB -0.145 32.363 32.500 0.014 0.000 0.714 544 K HN 0.482 nan 8.250 nan 0.000 0.440 545 E N 0.290 120.504 120.200 0.024 0.000 2.077 545 E HA -0.219 4.134 4.350 0.005 0.000 0.193 545 E C 2.229 178.848 176.600 0.033 0.000 0.989 545 E CA 1.522 57.941 56.400 0.033 0.000 0.800 545 E CB 0.048 29.770 29.700 0.038 0.000 0.746 545 E HN 0.415 nan 8.360 nan 0.000 0.452 546 Q N 0.270 120.087 119.800 0.028 0.000 2.119 546 Q HA -0.147 4.196 4.340 0.005 0.000 0.201 546 Q C 2.037 178.049 176.000 0.020 0.000 0.972 546 Q CA 0.792 56.610 55.803 0.025 0.000 0.847 546 Q CB 0.080 28.831 28.738 0.022 0.000 0.903 546 Q HN 0.208 nan 8.270 nan 0.000 0.433 547 E N 0.736 120.948 120.200 0.019 0.000 2.106 547 E HA -0.177 4.176 4.350 0.005 0.000 0.192 547 E C 1.916 178.527 176.600 0.018 0.000 0.984 547 E CA 0.693 57.103 56.400 0.016 0.000 0.806 547 E CB -0.126 29.584 29.700 0.015 0.000 0.750 547 E HN 0.281 nan 8.360 nan 0.000 0.458 548 R N 0.641 121.154 120.500 0.022 0.000 2.073 548 R HA -0.110 4.233 4.340 0.005 0.000 0.234 548 R C 2.171 178.485 176.300 0.023 0.000 1.134 548 R CA 1.854 57.968 56.100 0.025 0.000 0.952 548 R CB -0.320 29.999 30.300 0.031 0.000 0.850 548 R HN 0.052 nan 8.270 nan 0.000 0.433 549 T N 2.193 116.761 114.554 0.022 0.000 2.684 549 T HA -0.174 4.179 4.350 0.005 0.000 0.267 549 T C 1.758 176.462 174.700 0.008 0.000 1.036 549 T CA 1.407 63.515 62.100 0.014 0.000 1.148 549 T CB -0.316 68.561 68.868 0.015 0.000 0.863 549 T HN 0.185 nan 8.240 nan 0.000 0.436 550 L N 1.500 122.729 121.223 0.009 0.000 2.012 550 L HA -0.049 4.294 4.340 0.005 0.000 0.210 550 L C 2.611 179.485 176.870 0.007 0.000 1.073 550 L CA 2.122 56.966 54.840 0.006 0.000 0.748 550 L CB -1.046 41.017 42.059 0.008 0.000 0.891 550 L HN 0.235 nan 8.230 nan 0.000 0.431 551 A N -0.666 122.161 122.820 0.011 0.000 1.902 551 A HA -0.169 4.154 4.320 0.005 0.000 0.217 551 A C 2.269 179.860 177.584 0.012 0.000 1.181 551 A CA 2.020 54.065 52.037 0.012 0.000 0.623 551 A CB -0.900 18.109 19.000 0.015 0.000 0.818 551 A HN 0.527 nan 8.150 nan 0.000 0.443 552 L N -0.882 120.349 121.223 0.014 0.000 2.056 552 L HA -0.179 4.165 4.340 0.005 0.000 0.207 552 L C 2.590 179.463 176.870 0.005 0.000 1.078 552 L CA 1.620 56.469 54.840 0.014 0.000 0.749 552 L CB -0.422 41.649 42.059 0.020 0.000 0.901 552 L HN 0.349 nan 8.230 nan 0.000 0.433 553 K N 0.035 120.434 120.400 -0.002 0.000 2.097 553 K HA -0.117 4.207 4.320 0.005 0.000 0.205 553 K C 2.128 178.725 176.600 -0.006 0.000 1.050 553 K CA 1.018 57.299 56.287 -0.009 0.000 0.938 553 K CB -0.111 32.380 32.500 -0.014 0.000 0.718 553 K HN 0.251 nan 8.250 nan 0.000 0.442 554 L N 0.992 122.215 121.223 -0.001 0.000 2.046 554 L HA -0.234 4.109 4.340 0.005 0.000 0.208 554 L C 2.828 179.699 176.870 0.003 0.000 1.077 554 L CA 1.313 56.154 54.840 0.002 0.000 0.747 554 L CB -0.349 41.712 42.059 0.004 0.000 0.896 554 L HN 0.311 nan 8.230 nan 0.000 0.432 555 Q N -0.211 119.591 119.800 0.004 0.000 2.061 555 Q HA -0.254 4.089 4.340 0.005 0.000 0.204 555 Q C 2.185 178.185 176.000 -0.001 0.000 0.984 555 Q CA 1.605 57.410 55.803 0.004 0.000 0.846 555 Q CB 0.091 28.834 28.738 0.007 0.000 0.902 555 Q HN 0.314 nan 8.270 nan 0.000 0.421 556 E N 0.204 120.400 120.200 -0.006 0.000 2.047 556 E HA -0.204 4.149 4.350 0.005 0.000 0.191 556 E C 1.918 178.510 176.600 -0.013 0.000 0.987 556 E CA 0.921 57.311 56.400 -0.017 0.000 0.799 556 E CB -0.180 29.504 29.700 -0.028 0.000 0.752 556 E HN 0.393 nan 8.360 nan 0.000 0.449 557 Q N 0.904 120.700 119.800 -0.008 0.000 2.061 557 Q HA -0.198 4.145 4.340 0.005 0.000 0.204 557 Q C 1.803 177.811 176.000 0.013 0.000 0.984 557 Q CA 1.549 57.352 55.803 0.000 0.000 0.846 557 Q CB -0.050 28.687 28.738 -0.001 0.000 0.902 557 Q HN 0.393 nan 8.270 nan 0.000 0.421 558 E N -0.388 119.819 120.200 0.011 0.000 2.150 558 E HA -0.171 4.183 4.350 0.005 0.000 0.193 558 E C 2.147 178.761 176.600 0.025 0.000 0.985 558 E CA 0.561 56.971 56.400 0.017 0.000 0.814 558 E CB 0.118 29.826 29.700 0.012 0.000 0.752 558 E HN 0.330 nan 8.360 nan 0.000 0.466 559 Q N 0.551 120.363 119.800 0.019 0.000 2.016 559 Q HA -0.105 4.238 4.340 0.005 0.000 0.200 559 Q C 2.439 178.473 176.000 0.056 0.000 0.978 559 Q CA 0.986 56.803 55.803 0.024 0.000 0.833 559 Q CB -0.293 28.446 28.738 0.001 0.000 0.895 559 Q HN 0.349 nan 8.270 nan 0.000 0.427 560 L N 0.567 121.821 121.223 0.051 0.000 2.079 560 L HA -0.213 4.130 4.340 0.005 0.000 0.210 560 L C 2.535 179.502 176.870 0.161 0.000 1.081 560 L CA 0.813 55.719 54.840 0.109 0.000 0.752 560 L CB -0.513 41.581 42.059 0.058 0.000 0.896 560 L HN 0.214 nan 8.230 nan 0.000 0.433 561 L N -0.067 121.210 121.223 0.090 0.000 1.976 561 L HA -0.271 4.072 4.340 0.005 0.000 0.209 561 L C 2.707 179.615 176.870 0.064 0.000 1.071 561 L CA 1.677 56.558 54.840 0.068 0.000 0.746 561 L CB -0.203 41.880 42.059 0.039 0.000 0.890 561 L HN 0.174 nan 8.230 nan 0.000 0.432 562 K N -0.145 120.290 120.400 0.059 0.000 2.103 562 K HA -0.211 4.112 4.320 0.005 0.000 0.207 562 K C 1.716 178.358 176.600 0.070 0.000 1.048 562 K CA 1.883 58.200 56.287 0.050 0.000 0.930 562 K CB -0.221 32.305 32.500 0.043 0.000 0.716 562 K HN 0.497 nan 8.250 nan 0.000 0.444 563 E N -0.182 120.098 120.200 0.133 0.000 2.516 563 E HA -0.040 4.313 4.350 0.005 0.000 0.199 563 E C 0.819 177.475 176.600 0.094 0.000 1.069 563 E CA 0.335 56.863 56.400 0.212 0.000 0.876 563 E CB 0.017 29.960 29.700 0.404 0.000 0.843 563 E HN 0.519 nan 8.360 nan 0.000 0.530 564 G N 1.225 110.038 108.800 0.021 0.000 2.148 564 G HA2 -0.296 3.667 3.960 0.005 0.000 0.254 564 G HA3 -0.296 3.667 3.960 0.005 0.000 0.254 564 G C 0.007 174.752 174.900 -0.258 0.000 0.981 564 G CA -0.164 44.856 45.100 -0.133 0.000 0.670 564 G HN 0.274 nan 8.290 nan 0.000 0.528 565 F N 1.421 121.373 119.950 0.003 0.000 2.573 565 F HA 0.359 4.889 4.527 0.005 0.000 0.349 565 F C 1.766 177.564 175.800 -0.002 0.000 1.213 565 F CA 0.345 58.346 58.000 0.002 0.000 1.300 565 F CB 0.603 39.605 39.000 0.003 0.000 1.661 565 F HN 0.307 nan 8.300 nan 0.000 0.616 566 Q N 1.911 121.744 119.800 0.054 0.000 2.096 566 Q HA -0.293 4.051 4.340 0.005 0.000 0.208 566 Q C 2.387 178.420 176.000 0.055 0.000 0.993 566 Q CA 2.163 57.989 55.803 0.039 0.000 0.862 566 Q CB 0.056 28.793 28.738 -0.001 0.000 0.915 566 Q HN 0.618 nan 8.270 nan 0.000 0.416 567 K N -0.304 120.135 120.400 0.065 0.000 2.009 567 K HA -0.198 4.125 4.320 0.005 0.000 0.210 567 K C 1.968 178.603 176.600 0.059 0.000 1.049 567 K CA 1.654 57.975 56.287 0.057 0.000 0.929 567 K CB 0.000 32.537 32.500 0.062 0.000 0.714 567 K HN 0.184 nan 8.250 nan 0.000 0.440 568 E N 0.389 120.643 120.200 0.089 0.000 2.153 568 E HA -0.141 4.212 4.350 0.005 0.000 0.194 568 E C 2.025 178.647 176.600 0.036 0.000 0.988 568 E CA 0.883 57.313 56.400 0.050 0.000 0.811 568 E CB -0.298 29.425 29.700 0.039 0.000 0.746 568 E HN 0.278 nan 8.360 nan 0.000 0.466 569 S N 0.325 116.062 115.700 0.062 0.000 2.383 569 S HA -0.105 4.368 4.470 0.005 0.000 0.227 569 S C 1.913 176.527 174.600 0.023 0.000 1.026 569 S CA 0.816 59.042 58.200 0.042 0.000 0.981 569 S CB 0.077 63.312 63.200 0.058 0.000 0.818 569 S HN 0.171 nan 8.310 nan 0.000 0.472 570 R N 0.216 120.730 120.500 0.024 0.000 2.115 570 R HA 0.124 4.467 4.340 0.005 0.000 0.226 570 R C 2.250 178.553 176.300 0.005 0.000 1.100 570 R CA 1.403 57.511 56.100 0.013 0.000 0.980 570 R CB -0.379 29.929 30.300 0.014 0.000 0.875 570 R HN 0.460 nan 8.270 nan 0.000 0.445 571 I N 0.633 121.206 120.570 0.005 0.000 2.179 571 I HA -0.301 3.872 4.170 0.005 0.000 0.242 571 I C 2.399 178.507 176.117 -0.014 0.000 1.088 571 I CA 1.462 62.758 61.300 -0.006 0.000 1.357 571 I CB -0.161 37.833 38.000 -0.010 0.000 1.051 571 I HN 0.204 nan 8.210 nan 0.000 0.409 572 M N -0.109 119.483 119.600 -0.014 0.000 2.296 572 M HA -0.174 4.309 4.480 0.005 0.000 0.265 572 M C 2.188 178.480 176.300 -0.013 0.000 1.064 572 M CA 1.252 56.540 55.300 -0.019 0.000 1.109 572 M CB -0.252 32.336 32.600 -0.020 0.000 1.396 572 M HN 0.007 nan 8.290 nan 0.000 0.430 573 K N 1.021 121.417 120.400 -0.006 0.000 2.097 573 K HA -0.052 4.271 4.320 0.005 0.000 0.205 573 K C 1.202 177.798 176.600 -0.007 0.000 1.050 573 K CA 1.517 57.802 56.287 -0.004 0.000 0.938 573 K CB -0.264 32.236 32.500 0.001 0.000 0.718 573 K HN 0.414 nan 8.250 nan 0.000 0.442 574 N N -0.102 118.592 118.700 -0.009 0.000 2.188 574 N HA -0.116 4.627 4.740 0.005 0.000 0.184 574 N C 1.436 176.935 175.510 -0.017 0.000 1.018 574 N CA 0.989 54.032 53.050 -0.011 0.000 0.858 574 N CB 0.002 38.482 38.487 -0.012 0.000 0.989 574 N HN 0.302 nan 8.380 nan 0.000 0.426 575 E N 0.890 121.076 120.200 -0.023 0.000 2.077 575 E HA -0.131 4.222 4.350 0.005 0.000 0.193 575 E C 1.915 178.501 176.600 -0.023 0.000 0.989 575 E CA 0.790 57.171 56.400 -0.032 0.000 0.800 575 E CB 0.012 29.687 29.700 -0.041 0.000 0.746 575 E HN 0.374 nan 8.360 nan 0.000 0.452 576 I N 1.094 121.654 120.570 -0.017 0.000 2.226 576 I HA -0.311 3.862 4.170 0.005 0.000 0.245 576 I C 2.455 178.568 176.117 -0.007 0.000 1.100 576 I CA 1.223 62.517 61.300 -0.011 0.000 1.374 576 I CB -0.255 37.741 38.000 -0.007 0.000 1.057 576 I HN 0.138 nan 8.210 nan 0.000 0.413 577 Q N 0.461 120.257 119.800 -0.007 0.000 2.084 577 Q HA -0.208 4.136 4.340 0.005 0.000 0.202 577 Q C 1.822 177.819 176.000 -0.005 0.000 0.978 577 Q CA 1.468 57.268 55.803 -0.004 0.000 0.844 577 Q CB -0.128 28.608 28.738 -0.004 0.000 0.898 577 Q HN 0.512 nan 8.270 nan 0.000 0.426 578 D N 0.805 121.200 120.400 -0.009 0.000 2.104 578 D HA -0.167 4.476 4.640 0.005 0.000 0.194 578 D C 1.961 178.258 176.300 -0.005 0.000 0.994 578 D CA 0.852 54.847 54.000 -0.009 0.000 0.830 578 D CB -0.174 40.617 40.800 -0.016 0.000 0.959 578 D HN 0.117 nan 8.370 nan 0.000 0.452 579 L N 1.203 122.422 121.223 -0.007 0.000 2.012 579 L HA -0.200 4.144 4.340 0.005 0.000 0.210 579 L C 2.225 179.097 176.870 0.003 0.000 1.073 579 L CA 1.740 56.580 54.840 -0.002 0.000 0.748 579 L CB -0.610 41.447 42.059 -0.003 0.000 0.891 579 L HN -0.027 nan 8.230 nan 0.000 0.431 580 Q N -1.338 118.464 119.800 0.002 0.000 2.170 580 Q HA -0.183 4.161 4.340 0.005 0.000 0.203 580 Q C 1.980 177.983 176.000 0.005 0.000 0.976 580 Q CA 2.017 57.823 55.803 0.004 0.000 0.858 580 Q CB -0.242 28.498 28.738 0.003 0.000 0.907 580 Q HN 0.579 nan 8.270 nan 0.000 0.433 581 T N 1.119 115.675 114.554 0.004 0.000 2.708 581 T HA -0.130 4.223 4.350 0.005 0.000 0.266 581 T C 1.608 176.313 174.700 0.007 0.000 1.037 581 T CA 1.186 63.288 62.100 0.005 0.000 1.146 581 T CB -0.068 68.802 68.868 0.003 0.000 0.865 581 T HN 0.243 nan 8.240 nan 0.000 0.435 582 K N 0.413 120.817 120.400 0.007 0.000 2.103 582 K HA 0.019 4.343 4.320 0.005 0.000 0.207 582 K C 1.216 177.823 176.600 0.012 0.000 1.048 582 K CA 0.737 57.030 56.287 0.010 0.000 0.930 582 K CB -0.267 32.239 32.500 0.010 0.000 0.716 582 K HN 0.383 nan 8.250 nan 0.000 0.444 583 M N 0.000 119.607 119.600 0.011 0.000 2.572 583 M HA 0.000 4.483 4.480 0.005 0.000 0.227 583 M CA 0.000 55.308 55.300 0.013 0.000 0.988 583 M CB 0.000 32.607 32.600 0.011 0.000 1.302 583 M HN 0.000 nan 8.290 nan 0.000 0.411