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 3hur_1_A DATA FIRST_RESID 2 DATA SEQUENCE LTAIHRPTWV SVDLDAAAHN LQEIREWTKA KKVYAVLKAD GYGLGAIPLA DATA SEQUENCE KAFQETASAD ALIVSNLDEA LELRQADLTL PIWVLGAWDY SDLKLFIDHD DATA SEQUENCE IVITIPSLAW LQNLPDFEGT LKVSLAIDTG MTRIGFDKAD EISAAKKIID DATA SEQUENCE KNPQLDLFSV YTHFATADEA GEKSKAYFEE QLRRWQELTI NQGFDPSLFS DATA SEQUENCE MANSATCIWH HDDPRISFAA IRPGQLISGV NVSNGELKMP PNLHLERIFS DATA SEQUENCE VCSEIADVRF VKKDQSLSYG ASERMPEDGY VATLPFGYND GWLRRMQKSS DATA SEQUENCE VIINGKRMPI IGRITMDQTM VKLDRKYPIG TRVTLIGKDG GEQITVEEVA DATA SEQUENCE NYSHTIVDEI QTTLAPRIKR IYTGDLAEVI GANY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.865 176.870 -0.008 0.000 1.165 2 L CA 0.000 54.841 54.840 0.001 0.000 0.813 2 L CB 0.000 42.061 42.059 0.004 0.000 0.961 3 T N 2.812 117.359 114.554 -0.012 0.000 2.856 3 T HA 0.938 5.290 4.350 0.004 0.000 0.283 3 T C -0.690 173.976 174.700 -0.057 0.000 1.008 3 T CA 0.159 62.239 62.100 -0.032 0.000 0.997 3 T CB 1.463 70.318 68.868 -0.022 0.000 0.992 3 T HN 1.115 nan 8.240 nan 0.000 0.454 4 A N 4.966 127.713 122.820 -0.121 0.000 2.288 4 A HA 0.747 5.069 4.320 0.004 0.000 0.320 4 A C -0.201 177.197 177.584 -0.309 0.000 1.217 4 A CA -0.845 51.054 52.037 -0.229 0.000 0.840 4 A CB 0.263 19.052 19.000 -0.352 0.000 1.179 4 A HN 0.908 nan 8.150 nan 0.000 0.504 5 I N 2.842 123.295 120.570 -0.195 0.000 2.337 5 I HA 0.244 4.417 4.170 0.004 0.000 0.285 5 I C 0.258 176.368 176.117 -0.011 0.000 1.041 5 I CA -0.105 61.145 61.300 -0.083 0.000 1.199 5 I CB 0.808 38.828 38.000 0.034 0.000 1.370 5 I HN 0.898 nan 8.210 nan 0.000 0.470 6 H N 4.134 123.231 119.070 0.044 0.000 2.551 6 H HA 0.201 4.759 4.556 0.004 0.000 0.271 6 H C 0.716 176.079 175.328 0.058 0.000 0.984 6 H CA -0.142 55.931 56.048 0.042 0.000 1.164 6 H CB 0.599 30.372 29.762 0.019 0.000 1.437 6 H HN 0.368 nan 8.280 nan 0.000 0.550 7 R N 1.502 122.103 120.500 0.170 0.000 2.644 7 R HA 0.163 4.506 4.340 0.004 0.000 0.271 7 R C -2.371 174.122 176.300 0.321 0.000 1.687 7 R CA -1.512 54.694 56.100 0.177 0.000 1.655 7 R CB 0.544 30.867 30.300 0.038 0.000 1.285 7 R HN 0.027 nan 8.270 nan 0.000 0.643 8 P HA 0.011 nan 4.420 nan 0.000 0.227 8 P C -0.309 177.204 177.300 0.355 0.000 1.161 8 P CA 0.756 64.053 63.100 0.329 0.000 0.788 8 P CB 0.489 32.336 31.700 0.244 0.000 0.822 9 T N -3.182 111.581 114.554 0.349 0.000 2.896 9 T HA 0.630 4.983 4.350 0.004 0.000 0.297 9 T C -1.599 173.256 174.700 0.257 0.000 1.108 9 T CA -0.757 61.412 62.100 0.115 0.000 1.004 9 T CB 1.841 70.774 68.868 0.109 0.000 1.159 9 T HN 0.309 nan 8.240 nan 0.000 0.499 10 W N -0.609 120.593 121.300 -0.163 0.000 2.982 10 W HA 0.664 5.326 4.660 0.004 0.000 0.344 10 W C -2.552 173.813 176.519 -0.256 0.000 1.215 10 W CA -1.394 55.843 57.345 -0.179 0.000 1.182 10 W CB 0.478 29.870 29.460 -0.112 0.000 1.437 10 W HN 0.513 nan 8.180 nan 0.000 0.570 11 V N 2.926 122.825 119.914 -0.026 0.000 2.370 11 V HA 0.484 4.606 4.120 0.004 0.000 0.279 11 V C -0.048 176.064 176.094 0.030 0.000 1.029 11 V CA -0.443 61.793 62.300 -0.106 0.000 0.870 11 V CB 0.852 32.604 31.823 -0.118 0.000 0.984 11 V HN 0.572 nan 8.190 nan 0.000 0.451 12 S N 4.809 120.528 115.700 0.032 0.000 2.442 12 S HA 0.638 5.110 4.470 0.004 0.000 0.297 12 S C -0.679 173.932 174.600 0.018 0.000 1.131 12 S CA -0.468 57.782 58.200 0.082 0.000 1.092 12 S CB 1.061 64.340 63.200 0.131 0.000 0.998 12 S HN 0.488 nan 8.310 nan 0.000 0.478 13 V N 5.370 125.259 119.914 -0.040 0.000 2.376 13 V HA 0.342 4.464 4.120 0.004 0.000 0.287 13 V C -0.431 175.728 176.094 0.108 0.000 1.015 13 V CA -0.933 61.392 62.300 0.041 0.000 0.834 13 V CB 1.556 33.378 31.823 -0.000 0.000 1.001 13 V HN 0.898 nan 8.190 nan 0.000 0.428 14 D N 4.545 125.004 120.400 0.098 0.000 2.380 14 D HA 0.271 4.913 4.640 0.004 0.000 0.230 14 D C 0.845 177.208 176.300 0.106 0.000 1.154 14 D CA -0.123 53.928 54.000 0.085 0.000 0.859 14 D CB 1.383 42.205 40.800 0.036 0.000 1.045 14 D HN 0.427 nan 8.370 nan 0.000 0.495 15 L N 2.742 124.032 121.223 0.112 0.000 2.291 15 L HA -0.049 4.294 4.340 0.004 0.000 0.214 15 L C 1.624 178.547 176.870 0.088 0.000 1.120 15 L CA 0.442 55.334 54.840 0.086 0.000 0.799 15 L CB -0.030 42.044 42.059 0.024 0.000 0.925 15 L HN 0.376 nan 8.230 nan 0.000 0.446 16 D N 0.657 121.102 120.400 0.074 0.000 2.117 16 D HA -0.167 4.475 4.640 0.004 0.000 0.197 16 D C 2.226 178.593 176.300 0.111 0.000 0.987 16 D CA 1.599 55.646 54.000 0.079 0.000 0.829 16 D CB 0.147 40.971 40.800 0.040 0.000 0.961 16 D HN 0.322 nan 8.370 nan 0.000 0.460 17 A N 1.104 123.973 122.820 0.082 0.000 1.930 17 A HA 0.004 4.326 4.320 0.004 0.000 0.217 17 A C 2.319 180.007 177.584 0.173 0.000 1.175 17 A CA 1.884 53.973 52.037 0.086 0.000 0.627 17 A CB -0.510 18.502 19.000 0.020 0.000 0.815 17 A HN 0.229 nan 8.150 nan 0.000 0.443 18 A N -0.050 122.884 122.820 0.190 0.000 1.933 18 A HA 0.164 4.486 4.320 0.004 0.000 0.218 18 A C 2.473 180.267 177.584 0.350 0.000 1.175 18 A CA 2.009 54.212 52.037 0.276 0.000 0.628 18 A CB -0.910 18.272 19.000 0.303 0.000 0.814 18 A HN 0.971 nan 8.150 nan 0.000 0.444 19 A N -0.826 122.192 122.820 0.329 0.000 1.873 19 A HA -0.158 4.164 4.320 0.004 0.000 0.215 19 A C 1.997 179.685 177.584 0.175 0.000 1.186 19 A CA 2.009 54.226 52.037 0.299 0.000 0.616 19 A CB -1.009 18.136 19.000 0.242 0.000 0.823 19 A HN 0.774 nan 8.150 nan 0.000 0.442 20 H N 0.554 119.671 119.070 0.078 0.000 2.353 20 H HA -0.161 4.398 4.556 0.004 0.000 0.298 20 H C 1.915 177.247 175.328 0.007 0.000 1.103 20 H CA 2.270 58.339 56.048 0.036 0.000 1.293 20 H CB -0.082 29.698 29.762 0.030 0.000 1.372 20 H HN 0.434 nan 8.280 nan 0.000 0.501 21 N N 0.190 118.938 118.700 0.080 0.000 2.166 21 N HA -0.129 4.613 4.740 0.004 0.000 0.186 21 N C 2.079 177.521 175.510 -0.113 0.000 1.019 21 N CA 1.207 54.237 53.050 -0.033 0.000 0.856 21 N CB -0.291 38.211 38.487 0.024 0.000 0.993 21 N HN 0.407 nan 8.380 nan 0.000 0.426 22 L N 0.975 122.136 121.223 -0.103 0.000 2.056 22 L HA -0.160 4.182 4.340 0.004 0.000 0.207 22 L C 2.302 179.090 176.870 -0.136 0.000 1.078 22 L CA 1.140 55.878 54.840 -0.170 0.000 0.749 22 L CB -0.450 41.427 42.059 -0.304 0.000 0.901 22 L HN 0.205 nan 8.230 nan 0.000 0.433 23 Q N -0.369 119.358 119.800 -0.122 0.000 2.112 23 Q HA -0.231 4.111 4.340 0.004 0.000 0.206 23 Q C 2.196 178.101 176.000 -0.159 0.000 0.987 23 Q CA 1.531 57.261 55.803 -0.122 0.000 0.858 23 Q CB -0.025 28.647 28.738 -0.111 0.000 0.905 23 Q HN 0.396 nan 8.270 nan 0.000 0.420 24 E N 0.342 120.393 120.200 -0.248 0.000 2.051 24 E HA -0.172 4.181 4.350 0.004 0.000 0.192 24 E C 1.917 178.437 176.600 -0.133 0.000 0.991 24 E CA 0.834 57.097 56.400 -0.229 0.000 0.799 24 E CB -0.140 29.373 29.700 -0.310 0.000 0.748 24 E HN 0.278 nan 8.360 nan 0.000 0.449 25 I N 1.043 121.524 120.570 -0.147 0.000 2.830 25 I HA -0.134 4.038 4.170 0.004 0.000 0.263 25 I C 2.357 178.463 176.117 -0.018 0.000 1.230 25 I CA 0.696 61.938 61.300 -0.097 0.000 1.480 25 I CB -0.120 37.795 38.000 -0.141 0.000 1.095 25 I HN -0.066 nan 8.210 nan 0.000 0.455 26 R N 0.469 120.945 120.500 -0.041 0.000 2.066 26 R HA -0.166 4.176 4.340 0.004 0.000 0.232 26 R C 2.032 178.327 176.300 -0.007 0.000 1.131 26 R CA 1.837 57.923 56.100 -0.023 0.000 0.955 26 R CB -0.144 30.136 30.300 -0.033 0.000 0.851 26 R HN 0.419 nan 8.270 nan 0.000 0.432 27 E N -0.612 119.588 120.200 0.000 0.000 2.204 27 E HA -0.218 4.135 4.350 0.004 0.000 0.194 27 E C 1.613 178.247 176.600 0.057 0.000 0.989 27 E CA 0.804 57.213 56.400 0.015 0.000 0.824 27 E CB -0.193 29.514 29.700 0.012 0.000 0.756 27 E HN 0.531 nan 8.360 nan 0.000 0.477 28 W N 1.669 122.879 121.300 -0.150 0.000 2.467 28 W HA -0.086 4.576 4.660 0.004 0.000 0.275 28 W C 1.450 177.898 176.519 -0.119 0.000 1.239 28 W CA 1.858 59.112 57.345 -0.151 0.000 1.266 28 W CB 0.398 29.692 29.460 -0.278 0.000 1.112 28 W HN 0.071 nan 8.180 nan 0.000 0.576 29 T N -1.960 112.533 114.554 -0.102 0.000 3.044 29 T HA 0.180 4.532 4.350 0.004 0.000 0.260 29 T C 0.481 175.008 174.700 -0.288 0.000 1.019 29 T CA -0.176 61.656 62.100 -0.447 0.000 0.921 29 T CB -0.099 68.458 68.868 -0.518 0.000 1.053 29 T HN -0.132 nan 8.240 nan 0.000 0.533 30 K N 1.399 121.721 120.400 -0.129 0.000 3.490 30 K HA -0.094 4.229 4.320 0.004 0.000 0.273 30 K C 0.111 176.717 176.600 0.009 0.000 0.916 30 K CA 0.624 56.880 56.287 -0.051 0.000 0.718 30 K CB -2.001 30.466 32.500 -0.055 0.000 1.477 30 K HN 0.820 nan 8.250 nan 0.000 0.452 31 A N 0.695 123.526 122.820 0.017 0.000 2.293 31 A HA 0.535 4.857 4.320 0.004 0.000 0.302 31 A C 0.931 178.531 177.584 0.028 0.000 1.119 31 A CA -0.524 51.548 52.037 0.057 0.000 0.823 31 A CB 0.759 19.790 19.000 0.052 0.000 1.097 31 A HN 0.163 nan 8.150 nan 0.000 0.491 32 K N 0.645 121.059 120.400 0.024 0.000 2.108 32 K HA 0.162 4.485 4.320 0.004 0.000 0.204 32 K C 0.141 176.742 176.600 0.002 0.000 1.036 32 K CA 1.161 57.455 56.287 0.012 0.000 0.965 32 K CB -0.096 32.411 32.500 0.012 0.000 0.804 32 K HN 0.600 nan 8.250 nan 0.000 0.454 33 K N 1.408 121.788 120.400 -0.032 0.000 2.138 33 K HA 0.384 4.706 4.320 0.004 0.000 0.263 33 K C -0.672 175.864 176.600 -0.107 0.000 0.965 33 K CA -0.609 55.655 56.287 -0.038 0.000 0.868 33 K CB 2.388 34.845 32.500 -0.071 0.000 1.083 33 K HN -0.233 nan 8.250 nan 0.000 0.443 34 V N 3.959 123.873 119.914 -0.001 0.000 2.407 34 V HA 0.293 4.415 4.120 0.004 0.000 0.291 34 V C -0.953 175.275 176.094 0.223 0.000 1.018 34 V CA -0.814 61.486 62.300 0.000 0.000 0.842 34 V CB 0.802 32.614 31.823 -0.019 0.000 0.996 34 V HN 0.612 nan 8.190 nan 0.000 0.426 35 Y N 3.180 123.526 120.300 0.077 0.000 2.385 35 Y HA 0.626 5.179 4.550 0.004 0.000 0.341 35 Y C 0.755 176.676 175.900 0.036 0.000 0.965 35 Y CA -0.991 57.174 58.100 0.108 0.000 1.180 35 Y CB 1.468 40.042 38.460 0.190 0.000 1.139 35 Y HN 0.685 nan 8.280 nan 0.000 0.502 36 A N 4.226 127.145 122.820 0.163 0.000 2.354 36 A HA 0.456 4.779 4.320 0.004 0.000 0.281 36 A C -0.281 177.385 177.584 0.135 0.000 1.174 36 A CA -0.481 51.598 52.037 0.070 0.000 0.828 36 A CB 0.058 19.060 19.000 0.004 0.000 1.099 36 A HN 0.575 nan 8.150 nan 0.000 0.516 37 V N 4.453 124.446 119.914 0.130 0.000 2.432 37 V HA 0.262 4.384 4.120 0.004 0.000 0.275 37 V C 0.115 176.341 176.094 0.219 0.000 1.043 37 V CA 0.017 62.386 62.300 0.115 0.000 0.925 37 V CB 0.840 32.714 31.823 0.085 0.000 0.985 37 V HN 0.722 nan 8.190 nan 0.000 0.466 38 L N 6.325 127.596 121.223 0.082 0.000 2.457 38 L HA 0.458 4.800 4.340 0.004 0.000 0.252 38 L C 0.020 176.755 176.870 -0.225 0.000 1.132 38 L CA -0.299 54.545 54.840 0.005 0.000 0.938 38 L CB 0.729 42.822 42.059 0.056 0.000 1.246 38 L HN 0.609 nan 8.230 nan 0.000 0.476 39 K N 1.504 121.578 120.400 -0.543 0.000 2.095 39 K HA 0.716 5.038 4.320 0.004 0.000 0.252 39 K C 0.738 176.997 176.600 -0.567 0.000 0.977 39 K CA -0.367 55.630 56.287 -0.483 0.000 0.900 39 K CB 1.776 34.034 32.500 -0.403 0.000 1.060 39 K HN 0.444 nan 8.250 nan 0.000 0.449 40 A N 2.298 124.931 122.820 -0.311 0.000 2.667 40 A HA -0.177 4.145 4.320 0.004 0.000 0.298 40 A C 0.041 177.514 177.584 -0.184 0.000 1.483 40 A CA 0.963 52.867 52.037 -0.222 0.000 0.738 40 A CB -2.157 16.714 19.000 -0.215 0.000 1.067 40 A HN 0.972 nan 8.150 nan 0.000 0.451 41 D N -2.082 118.231 120.400 -0.144 0.000 2.737 41 D HA 0.099 4.741 4.640 0.004 0.000 0.238 41 D C 1.352 177.611 176.300 -0.067 0.000 1.157 41 D CA 2.951 56.900 54.000 -0.084 0.000 0.694 41 D CB -1.286 39.486 40.800 -0.045 0.000 1.021 41 D HN 2.493 nan 8.370 nan 0.000 0.420 42 G N 0.975 109.710 108.800 -0.107 0.000 2.272 42 G HA2 -0.330 3.632 3.960 0.004 0.000 0.280 42 G HA3 -0.330 3.632 3.960 0.004 0.000 0.280 42 G C 0.477 175.442 174.900 0.108 0.000 1.067 42 G CA 0.409 45.519 45.100 0.016 0.000 0.902 42 G HN 0.945 nan 8.290 nan 0.000 0.500 43 Y N -2.463 117.837 120.300 -0.000 0.000 3.305 43 Y HA -0.140 4.413 4.550 0.004 0.000 0.209 43 Y C 2.024 177.891 175.900 -0.056 0.000 1.354 43 Y CA 1.757 59.842 58.100 -0.025 0.000 1.392 43 Y CB -1.557 36.893 38.460 -0.017 0.000 1.446 43 Y HN 2.023 nan 8.280 nan 0.000 0.553 44 G N -0.519 108.280 108.800 -0.001 0.000 2.187 44 G HA2 -0.330 3.632 3.960 0.004 0.000 0.261 44 G HA3 -0.330 3.632 3.960 0.004 0.000 0.261 44 G C 0.701 175.597 174.900 -0.007 0.000 1.000 44 G CA 0.661 45.751 45.100 -0.016 0.000 0.718 44 G HN 0.611 nan 8.290 nan 0.000 0.519 45 L N -0.722 120.527 121.223 0.044 0.000 2.749 45 L HA 0.503 4.846 4.340 0.004 0.000 0.242 45 L C 1.279 178.258 176.870 0.181 0.000 1.103 45 L CA 0.455 55.344 54.840 0.081 0.000 0.906 45 L CB 0.474 42.597 42.059 0.107 0.000 1.228 45 L HN 1.009 nan 8.230 nan 0.000 0.517 46 G N 0.311 109.187 108.800 0.127 0.000 3.220 46 G HA2 0.082 4.044 3.960 0.004 0.000 0.636 46 G HA3 0.082 4.044 3.960 0.004 0.000 0.636 46 G C 0.336 175.249 174.900 0.021 0.000 1.226 46 G CA -0.260 44.911 45.100 0.118 0.000 1.177 46 G HN 0.064 nan 8.290 nan 0.000 0.527 47 A N 2.729 125.541 122.820 -0.013 0.000 1.897 47 A HA 0.201 4.524 4.320 0.004 0.000 0.215 47 A C 2.448 179.983 177.584 -0.081 0.000 1.181 47 A CA 1.788 53.803 52.037 -0.037 0.000 0.620 47 A CB -0.251 18.726 19.000 -0.039 0.000 0.821 47 A HN 0.863 nan 8.150 nan 0.000 0.443 48 I N 0.418 120.935 120.570 -0.088 0.000 2.113 48 I HA -0.161 4.011 4.170 0.004 0.000 0.238 48 I C -0.449 175.552 176.117 -0.193 0.000 1.070 48 I CA 1.709 62.941 61.300 -0.114 0.000 1.332 48 I CB -1.842 36.104 38.000 -0.090 0.000 1.044 48 I HN 0.209 nan 8.210 nan 0.000 0.402 49 P HA -0.157 nan 4.420 nan 0.000 0.215 49 P C 2.168 179.231 177.300 -0.395 0.000 1.153 49 P CA 1.579 64.416 63.100 -0.438 0.000 0.853 49 P CB -0.090 31.061 31.700 -0.916 0.000 0.788 50 L N -0.672 120.336 121.223 -0.359 0.000 1.989 50 L HA -0.198 4.145 4.340 0.004 0.000 0.211 50 L C 2.688 179.044 176.870 -0.857 0.000 1.071 50 L CA 1.873 56.371 54.840 -0.570 0.000 0.749 50 L CB -1.294 40.570 42.059 -0.325 0.000 0.890 50 L HN -0.054 nan 8.230 nan 0.000 0.431 51 A N 0.007 122.585 122.820 -0.403 0.000 1.883 51 A HA -0.259 4.063 4.320 0.004 0.000 0.217 51 A C 2.307 179.801 177.584 -0.150 0.000 1.186 51 A CA 1.995 53.923 52.037 -0.181 0.000 0.624 51 A CB -0.455 18.519 19.000 -0.043 0.000 0.822 51 A HN 0.334 nan 8.150 nan 0.000 0.444 52 K N -0.457 119.842 120.400 -0.170 0.000 2.063 52 K HA -0.103 4.220 4.320 0.004 0.000 0.208 52 K C 2.307 178.838 176.600 -0.116 0.000 1.048 52 K CA 1.193 57.410 56.287 -0.116 0.000 0.928 52 K CB -0.368 32.053 32.500 -0.132 0.000 0.713 52 K HN 0.457 nan 8.250 nan 0.000 0.442 53 A N 0.913 123.602 122.820 -0.219 0.000 1.940 53 A HA -0.159 4.164 4.320 0.004 0.000 0.219 53 A C 1.832 179.427 177.584 0.019 0.000 1.176 53 A CA 1.411 53.359 52.037 -0.148 0.000 0.631 53 A CB -0.600 18.264 19.000 -0.226 0.000 0.814 53 A HN 0.182 nan 8.150 nan 0.000 0.446 54 F N -0.383 119.581 119.950 0.023 0.000 2.259 54 F HA -0.029 4.500 4.527 0.004 0.000 0.298 54 F C 2.481 178.304 175.800 0.038 0.000 1.088 54 F CA 0.894 58.917 58.000 0.039 0.000 1.358 54 F CB -1.015 38.016 39.000 0.052 0.000 1.040 54 F HN 0.371 nan 8.300 nan 0.000 0.505 55 Q N 0.416 120.327 119.800 0.185 0.000 2.119 55 Q HA -0.231 4.111 4.340 0.004 0.000 0.201 55 Q C 2.119 178.171 176.000 0.087 0.000 0.972 55 Q CA 1.742 57.616 55.803 0.118 0.000 0.847 55 Q CB 0.008 28.790 28.738 0.073 0.000 0.903 55 Q HN 0.412 nan 8.270 nan 0.000 0.433 56 E N -0.457 119.784 120.200 0.068 0.000 2.158 56 E HA -0.104 4.248 4.350 0.004 0.000 0.191 56 E C 1.491 178.127 176.600 0.061 0.000 0.982 56 E CA 1.753 58.182 56.400 0.048 0.000 0.823 56 E CB -0.118 29.595 29.700 0.021 0.000 0.766 56 E HN 0.388 nan 8.360 nan 0.000 0.468 57 T N -2.934 111.674 114.554 0.090 0.000 3.086 57 T HA 0.495 4.847 4.350 0.004 0.000 0.250 57 T C 1.193 175.946 174.700 0.088 0.000 1.074 57 T CA 0.278 62.432 62.100 0.090 0.000 0.988 57 T CB 0.065 69.003 68.868 0.116 0.000 0.988 57 T HN 0.550 nan 8.240 nan 0.000 0.530 58 A N 1.321 124.200 122.820 0.098 0.000 2.847 58 A HA -0.205 4.118 4.320 0.004 0.000 0.263 58 A C 1.718 179.348 177.584 0.078 0.000 1.391 58 A CA 1.213 53.301 52.037 0.086 0.000 0.866 58 A CB -2.633 16.406 19.000 0.065 0.000 1.057 58 A HN 1.300 nan 8.150 nan 0.000 0.673 59 S N -1.800 113.954 115.700 0.090 0.000 2.558 59 S HA 0.610 5.082 4.470 0.004 0.000 0.217 59 S C 0.753 175.331 174.600 -0.036 0.000 0.975 59 S CA 1.050 59.269 58.200 0.030 0.000 0.912 59 S CB 0.027 63.254 63.200 0.043 0.000 0.776 59 S HN 2.229 nan 8.310 nan 0.000 0.526 60 A N 0.642 123.476 122.820 0.024 0.000 2.414 60 A HA 0.657 4.979 4.320 0.004 0.000 0.306 60 A C -0.205 177.458 177.584 0.131 0.000 1.054 60 A CA -0.667 51.391 52.037 0.036 0.000 0.724 60 A CB 1.113 20.109 19.000 -0.007 0.000 1.267 60 A HN 0.173 nan 8.150 nan 0.000 0.418 61 D N 0.412 120.928 120.400 0.192 0.000 2.392 61 D HA 0.383 5.025 4.640 0.004 0.000 0.206 61 D C 0.646 177.090 176.300 0.241 0.000 1.046 61 D CA 1.293 55.426 54.000 0.221 0.000 0.865 61 D CB 0.930 41.884 40.800 0.257 0.000 0.969 61 D HN 0.720 nan 8.370 nan 0.000 0.509 62 A N 0.344 123.319 122.820 0.258 0.000 2.588 62 A HA 0.708 5.031 4.320 0.004 0.000 0.290 62 A C -1.782 175.882 177.584 0.133 0.000 1.136 62 A CA -0.615 51.494 52.037 0.121 0.000 0.681 62 A CB 1.118 20.080 19.000 -0.063 0.000 1.282 62 A HN 0.036 nan 8.150 nan 0.000 0.421 63 L N 0.490 121.758 121.223 0.075 0.000 2.386 63 L HA 0.627 4.970 4.340 0.004 0.000 0.271 63 L C -1.098 175.792 176.870 0.032 0.000 0.993 63 L CA -0.341 54.554 54.840 0.091 0.000 0.819 63 L CB 1.906 44.021 42.059 0.093 0.000 1.294 63 L HN 0.581 nan 8.230 nan 0.000 0.414 64 I N 3.541 124.111 120.570 -0.000 0.000 2.433 64 I HA 0.651 4.824 4.170 0.004 0.000 0.292 64 I C -0.248 175.800 176.117 -0.117 0.000 1.001 64 I CA -0.906 60.314 61.300 -0.133 0.000 1.119 64 I CB 2.043 39.857 38.000 -0.310 0.000 1.289 64 I HN 0.375 nan 8.210 nan 0.000 0.438 65 V N 1.332 121.166 119.914 -0.134 0.000 3.167 65 V HA 0.548 4.670 4.120 0.004 0.000 0.310 65 V C 0.064 176.080 176.094 -0.130 0.000 1.207 65 V CA -0.455 61.777 62.300 -0.114 0.000 1.059 65 V CB 1.897 33.678 31.823 -0.069 0.000 1.079 65 V HN 0.697 nan 8.190 nan 0.000 0.446 66 S N 0.705 116.337 115.700 -0.114 0.000 2.511 66 S HA 0.349 4.821 4.470 0.004 0.000 0.214 66 S C 0.353 174.906 174.600 -0.079 0.000 0.997 66 S CA -0.139 57.998 58.200 -0.105 0.000 0.908 66 S CB -0.414 62.721 63.200 -0.108 0.000 0.803 66 S HN 0.814 nan 8.310 nan 0.000 0.504 67 N N 0.860 119.523 118.700 -0.062 0.000 2.287 67 N HA 0.273 5.015 4.740 0.004 0.000 0.289 67 N C 0.035 175.533 175.510 -0.020 0.000 1.066 67 N CA -0.508 52.514 53.050 -0.046 0.000 0.841 67 N CB 2.208 40.663 38.487 -0.053 0.000 1.599 67 N HN -0.061 nan 8.380 nan 0.000 0.476 68 L N 2.643 123.871 121.223 0.008 0.000 1.997 68 L HA -0.225 4.117 4.340 0.004 0.000 0.216 68 L C 2.128 178.986 176.870 -0.020 0.000 1.074 68 L CA 2.220 57.082 54.840 0.035 0.000 0.763 68 L CB -0.480 41.606 42.059 0.044 0.000 0.890 68 L HN 0.747 nan 8.230 nan 0.000 0.434 69 D N -1.224 119.152 120.400 -0.039 0.000 2.182 69 D HA -0.291 4.352 4.640 0.004 0.000 0.201 69 D C 1.900 178.166 176.300 -0.056 0.000 0.986 69 D CA 1.548 55.515 54.000 -0.055 0.000 0.847 69 D CB -0.345 40.424 40.800 -0.051 0.000 0.942 69 D HN 0.521 nan 8.370 nan 0.000 0.467 70 E N 0.683 120.854 120.200 -0.048 0.000 2.153 70 E HA -0.050 4.302 4.350 0.004 0.000 0.194 70 E C 2.064 178.637 176.600 -0.045 0.000 0.988 70 E CA 1.562 57.933 56.400 -0.048 0.000 0.811 70 E CB -0.535 29.133 29.700 -0.052 0.000 0.746 70 E HN 0.373 nan 8.360 nan 0.000 0.466 71 A N 0.487 123.285 122.820 -0.036 0.000 1.858 71 A HA -0.155 4.168 4.320 0.004 0.000 0.216 71 A C 2.270 179.811 177.584 -0.071 0.000 1.190 71 A CA 1.499 53.519 52.037 -0.029 0.000 0.617 71 A CB -0.827 18.178 19.000 0.009 0.000 0.827 71 A HN 0.325 nan 8.150 nan 0.000 0.443 72 L N -0.758 120.395 121.223 -0.118 0.000 2.042 72 L HA -0.251 4.092 4.340 0.004 0.000 0.210 72 L C 2.638 179.430 176.870 -0.130 0.000 1.076 72 L CA 1.929 56.648 54.840 -0.201 0.000 0.749 72 L CB -0.804 41.124 42.059 -0.218 0.000 0.893 72 L HN 0.507 nan 8.230 nan 0.000 0.432 73 E N 0.210 120.359 120.200 -0.085 0.000 2.077 73 E HA -0.206 4.146 4.350 0.004 0.000 0.193 73 E C 2.387 178.958 176.600 -0.048 0.000 0.989 73 E CA 0.964 57.328 56.400 -0.060 0.000 0.800 73 E CB -0.135 29.536 29.700 -0.049 0.000 0.746 73 E HN 0.426 nan 8.360 nan 0.000 0.452 74 L N 0.716 121.912 121.223 -0.044 0.000 2.042 74 L HA -0.227 4.116 4.340 0.004 0.000 0.210 74 L C 2.610 179.466 176.870 -0.022 0.000 1.076 74 L CA 0.970 55.791 54.840 -0.031 0.000 0.749 74 L CB -0.330 41.717 42.059 -0.021 0.000 0.893 74 L HN 0.083 nan 8.230 nan 0.000 0.432 75 R N -0.094 120.388 120.500 -0.031 0.000 2.073 75 R HA -0.144 4.198 4.340 0.004 0.000 0.234 75 R C 2.146 178.445 176.300 -0.001 0.000 1.134 75 R CA 1.228 57.325 56.100 -0.006 0.000 0.952 75 R CB -0.728 29.563 30.300 -0.014 0.000 0.850 75 R HN 0.521 nan 8.270 nan 0.000 0.433 76 Q N -0.084 119.702 119.800 -0.023 0.000 2.217 76 Q HA -0.114 4.229 4.340 0.004 0.000 0.209 76 Q C 1.540 177.535 176.000 -0.008 0.000 0.988 76 Q CA 1.747 57.542 55.803 -0.013 0.000 0.878 76 Q CB -0.112 28.611 28.738 -0.026 0.000 0.909 76 Q HN 0.310 nan 8.270 nan 0.000 0.424 77 A N 0.466 123.278 122.820 -0.015 0.000 2.278 77 A HA -0.020 4.303 4.320 0.004 0.000 0.212 77 A C -0.233 177.345 177.584 -0.010 0.000 1.213 77 A CA 0.334 52.362 52.037 -0.016 0.000 0.840 77 A CB 0.269 19.253 19.000 -0.028 0.000 0.866 77 A HN 0.340 nan 8.150 nan 0.000 0.489 78 D N -1.984 118.416 120.400 0.000 0.000 3.017 78 D HA -0.135 4.508 4.640 0.004 0.000 0.220 78 D C -0.414 175.892 176.300 0.010 0.000 1.141 78 D CA 0.677 54.683 54.000 0.009 0.000 0.848 78 D CB -1.834 38.970 40.800 0.006 0.000 1.102 78 D HN 0.427 nan 8.370 nan 0.000 0.427 79 L N 0.847 122.075 121.223 0.009 0.000 2.367 79 L HA 0.234 4.576 4.340 0.004 0.000 0.275 79 L C 2.085 178.973 176.870 0.031 0.000 1.129 79 L CA 0.959 55.810 54.840 0.018 0.000 0.839 79 L CB 0.932 42.998 42.059 0.013 0.000 1.133 79 L HN 0.094 nan 8.230 nan 0.000 0.453 80 T N -0.573 114.004 114.554 0.038 0.000 2.985 80 T HA 0.308 4.660 4.350 0.004 0.000 0.254 80 T C 0.683 175.413 174.700 0.049 0.000 1.021 80 T CA -0.376 61.750 62.100 0.043 0.000 0.957 80 T CB -0.035 68.857 68.868 0.041 0.000 1.047 80 T HN 0.180 nan 8.240 nan 0.000 0.511 81 L N 2.768 124.025 121.223 0.057 0.000 2.499 81 L HA 0.257 4.599 4.340 0.004 0.000 0.281 81 L C -1.956 174.940 176.870 0.044 0.000 1.234 81 L CA -1.759 53.120 54.840 0.066 0.000 0.839 81 L CB -0.134 41.977 42.059 0.088 0.000 1.104 81 L HN 0.077 nan 8.230 nan 0.000 0.500 82 P HA 0.244 nan 4.420 nan 0.000 0.271 82 P C -0.836 176.422 177.300 -0.071 0.000 1.218 82 P CA 0.134 63.212 63.100 -0.037 0.000 0.780 82 P CB 0.804 32.466 31.700 -0.064 0.000 0.901 83 I N 1.640 122.154 120.570 -0.093 0.000 2.647 83 I HA 0.461 4.634 4.170 0.004 0.000 0.295 83 I C -0.931 175.160 176.117 -0.043 0.000 1.078 83 I CA -0.516 60.758 61.300 -0.043 0.000 1.048 83 I CB 2.179 40.181 38.000 0.002 0.000 1.239 83 I HN 0.353 nan 8.210 nan 0.000 0.421 84 W N 7.287 128.433 121.300 -0.257 0.000 2.619 84 W HA 0.676 5.338 4.660 0.003 0.000 0.327 84 W C -1.906 174.507 176.519 -0.177 0.000 1.027 84 W CA -1.219 55.950 57.345 -0.294 0.000 1.233 84 W CB 1.073 30.290 29.460 -0.405 0.000 1.370 84 W HN 0.089 nan 8.180 nan 0.000 0.453 85 V N 8.076 128.120 119.914 0.216 0.000 2.439 85 V HA 0.202 4.325 4.120 0.004 0.000 0.282 85 V C 1.079 177.213 176.094 0.066 0.000 1.039 85 V CA -0.344 61.996 62.300 0.067 0.000 0.913 85 V CB 1.643 33.518 31.823 0.087 0.000 0.983 85 V HN 0.704 nan 8.190 nan 0.000 0.460 86 L N 3.065 124.248 121.223 -0.067 0.000 2.209 86 L HA 0.206 4.549 4.340 0.004 0.000 0.207 86 L C 1.794 178.711 176.870 0.079 0.000 1.094 86 L CA 1.343 56.142 54.840 -0.070 0.000 0.790 86 L CB 0.083 42.033 42.059 -0.182 0.000 0.932 86 L HN 0.875 nan 8.230 nan 0.000 0.447 87 G N -0.748 108.031 108.800 -0.034 0.000 4.100 87 G HA2 0.529 4.492 3.960 0.004 0.000 0.294 87 G HA3 0.529 4.492 3.960 0.004 0.000 0.294 87 G C -0.221 174.312 174.900 -0.613 0.000 1.040 87 G CA 0.240 45.214 45.100 -0.210 0.000 0.829 87 G HN 0.178 nan 8.290 nan 0.000 0.505 88 A N 0.597 123.218 122.820 -0.331 0.000 2.343 88 A HA 0.722 5.044 4.320 0.004 0.000 0.316 88 A C -0.550 176.989 177.584 -0.074 0.000 1.104 88 A CA -0.870 50.992 52.037 -0.291 0.000 0.768 88 A CB 0.693 19.721 19.000 0.048 0.000 1.213 88 A HN 0.932 nan 8.150 nan 0.000 0.456 89 W N 1.050 122.457 121.300 0.179 0.000 0.726 89 W HA 0.319 4.981 4.660 0.004 0.000 0.191 89 W C -1.259 175.562 176.519 0.502 0.000 0.696 89 W CA -1.217 56.266 57.345 0.228 0.000 1.065 89 W CB -1.051 28.327 29.460 -0.137 0.000 0.766 89 W HN 0.424 nan 8.180 nan 0.000 0.369 90 D N 1.581 122.261 120.400 0.466 0.000 2.425 90 D HA -0.060 4.582 4.640 0.004 0.000 0.247 90 D C 1.128 177.718 176.300 0.483 0.000 1.147 90 D CA 0.322 54.528 54.000 0.344 0.000 0.879 90 D CB 0.777 41.668 40.800 0.152 0.000 1.179 90 D HN -0.020 nan 8.370 nan 0.000 0.456 91 Y N 1.002 121.482 120.300 0.301 0.000 2.315 91 Y HA -0.207 4.346 4.550 0.004 0.000 0.288 91 Y C 2.543 178.504 175.900 0.101 0.000 1.154 91 Y CA 0.904 59.104 58.100 0.167 0.000 1.229 91 Y CB -0.909 37.586 38.460 0.058 0.000 0.980 91 Y HN 0.357 nan 8.280 nan 0.000 0.540 92 S N -1.221 114.619 115.700 0.233 0.000 2.453 92 S HA -0.105 4.367 4.470 0.004 0.000 0.231 92 S C 1.205 175.808 174.600 0.004 0.000 1.005 92 S CA 1.157 59.416 58.200 0.100 0.000 0.949 92 S CB -0.173 63.065 63.200 0.064 0.000 0.774 92 S HN 0.382 nan 8.310 nan 0.000 0.510 93 D N 0.741 121.115 120.400 -0.044 0.000 2.339 93 D HA 0.194 4.836 4.640 0.004 0.000 0.217 93 D C 1.271 177.255 176.300 -0.527 0.000 1.050 93 D CA -0.053 53.712 54.000 -0.392 0.000 0.856 93 D CB 0.090 40.461 40.800 -0.715 0.000 0.922 93 D HN 0.233 nan 8.370 nan 0.000 0.518 94 L N 1.920 123.105 121.223 -0.063 0.000 2.051 94 L HA -0.283 4.060 4.340 0.004 0.000 0.214 94 L C 2.856 179.705 176.870 -0.034 0.000 1.076 94 L CA 2.007 56.888 54.840 0.069 0.000 0.758 94 L CB -1.069 40.993 42.059 0.004 0.000 0.890 94 L HN 0.073 nan 8.230 nan 0.000 0.433 95 K N -0.753 119.607 120.400 -0.067 0.000 2.057 95 K HA -0.086 4.236 4.320 0.004 0.000 0.207 95 K C 2.108 178.671 176.600 -0.062 0.000 1.049 95 K CA 1.748 58.009 56.287 -0.043 0.000 0.931 95 K CB -1.092 31.390 32.500 -0.030 0.000 0.714 95 K HN 0.390 nan 8.250 nan 0.000 0.440 96 L N -0.884 120.253 121.223 -0.143 0.000 2.027 96 L HA -0.066 4.276 4.340 0.004 0.000 0.206 96 L C 2.712 179.613 176.870 0.051 0.000 1.074 96 L CA 1.360 56.170 54.840 -0.050 0.000 0.745 96 L CB -0.549 41.396 42.059 -0.190 0.000 0.898 96 L HN 0.344 nan 8.230 nan 0.000 0.433 97 F N 0.219 120.217 119.950 0.080 0.000 2.091 97 F HA -0.274 4.256 4.527 0.004 0.000 0.299 97 F C 2.366 178.179 175.800 0.021 0.000 1.103 97 F CA 1.403 59.433 58.000 0.050 0.000 1.228 97 F CB -0.981 38.034 39.000 0.025 0.000 0.984 97 F HN -0.029 nan 8.300 nan 0.000 0.477 98 I N -0.195 120.474 120.570 0.164 0.000 2.202 98 I HA -0.247 3.926 4.170 0.004 0.000 0.242 98 I C 1.996 178.129 176.117 0.026 0.000 1.091 98 I CA 1.411 62.757 61.300 0.077 0.000 1.368 98 I CB -0.521 37.510 38.000 0.050 0.000 1.058 98 I HN 0.001 nan 8.210 nan 0.000 0.410 99 D N -0.251 120.119 120.400 -0.048 0.000 2.219 99 D HA -0.146 4.496 4.640 0.004 0.000 0.205 99 D C 1.700 177.834 176.300 -0.277 0.000 0.970 99 D CA 1.284 55.165 54.000 -0.197 0.000 0.851 99 D CB -0.214 40.380 40.800 -0.344 0.000 0.943 99 D HN 0.450 nan 8.370 nan 0.000 0.488 100 H N -0.210 118.879 119.070 0.032 0.000 2.594 100 H HA 0.068 4.626 4.556 0.004 0.000 0.279 100 H C -0.176 175.172 175.328 0.032 0.000 1.042 100 H CA -0.005 56.061 56.048 0.029 0.000 1.177 100 H CB 0.549 30.327 29.762 0.026 0.000 1.524 100 H HN -0.003 nan 8.280 nan 0.000 0.537 101 D N 1.111 121.576 120.400 0.109 0.000 2.746 101 D HA -0.183 4.460 4.640 0.004 0.000 0.241 101 D C -0.670 175.649 176.300 0.032 0.000 1.140 101 D CA 0.240 54.274 54.000 0.056 0.000 0.707 101 D CB -1.628 39.196 40.800 0.040 0.000 1.034 101 D HN 0.417 nan 8.370 nan 0.000 0.423 102 I N 0.683 121.294 120.570 0.070 0.000 2.354 102 I HA 0.290 4.462 4.170 0.004 0.000 0.292 102 I C 0.725 176.777 176.117 -0.108 0.000 0.989 102 I CA -1.274 60.045 61.300 0.032 0.000 1.188 102 I CB 1.763 39.887 38.000 0.207 0.000 1.342 102 I HN -0.168 nan 8.210 nan 0.000 0.457 103 V N 7.119 126.862 119.914 -0.284 0.000 2.614 103 V HA 0.301 4.423 4.120 0.004 0.000 0.291 103 V C 0.260 176.108 176.094 -0.411 0.000 1.049 103 V CA -0.199 61.796 62.300 -0.510 0.000 1.038 103 V CB 1.186 32.371 31.823 -1.062 0.000 0.980 103 V HN 0.572 nan 8.190 nan 0.000 0.481 104 I N 0.854 121.160 120.570 -0.440 0.000 2.957 104 I HA 0.650 4.822 4.170 0.004 0.000 0.310 104 I C -0.115 175.880 176.117 -0.204 0.000 1.063 104 I CA -0.499 60.610 61.300 -0.318 0.000 1.033 104 I CB 2.416 40.065 38.000 -0.586 0.000 1.230 104 I HN 0.392 nan 8.210 nan 0.000 0.447 105 T N 4.535 119.121 114.554 0.054 0.000 2.889 105 T HA 0.503 4.855 4.350 0.004 0.000 0.291 105 T C 0.061 174.601 174.700 -0.266 0.000 0.995 105 T CA -0.216 61.953 62.100 0.115 0.000 1.092 105 T CB 0.597 69.705 68.868 0.400 0.000 0.954 105 T HN 0.331 nan 8.240 nan 0.000 0.506 106 I N 6.863 127.282 120.570 -0.252 0.000 2.337 106 I HA 0.215 4.388 4.170 0.004 0.000 0.291 106 I C -1.219 174.632 176.117 -0.443 0.000 1.046 106 I CA -1.986 59.024 61.300 -0.483 0.000 1.324 106 I CB 1.674 39.658 38.000 -0.026 0.000 1.409 106 I HN 0.498 nan 8.210 nan 0.000 0.494 107 P HA 0.028 nan 4.420 nan 0.000 0.238 107 P C 0.032 176.914 177.300 -0.696 0.000 1.183 107 P CA 0.481 63.004 63.100 -0.961 0.000 0.813 107 P CB 0.683 31.284 31.700 -1.831 0.000 0.944 108 S N -1.786 113.553 115.700 -0.602 0.000 2.565 108 S HA 0.223 4.695 4.470 0.004 0.000 0.274 108 S C 0.320 174.764 174.600 -0.259 0.000 1.144 108 S CA -0.738 57.099 58.200 -0.605 0.000 0.849 108 S CB 0.710 63.730 63.200 -0.300 0.000 1.103 108 S HN -0.132 nan 8.310 nan 0.000 0.455 109 L N 2.667 123.749 121.223 -0.236 0.000 2.042 109 L HA 0.127 4.470 4.340 0.004 0.000 0.210 109 L C 2.793 179.768 176.870 0.176 0.000 1.076 109 L CA 2.895 57.847 54.840 0.186 0.000 0.749 109 L CB -1.293 40.890 42.059 0.206 0.000 0.893 109 L HN 1.036 nan 8.230 nan 0.000 0.432 110 A N -1.124 121.757 122.820 0.102 0.000 1.892 110 A HA -0.337 3.985 4.320 0.004 0.000 0.218 110 A C 2.185 179.894 177.584 0.208 0.000 1.188 110 A CA 2.089 54.201 52.037 0.126 0.000 0.631 110 A CB -1.661 17.390 19.000 0.086 0.000 0.822 110 A HN 0.764 nan 8.150 nan 0.000 0.447 111 W N 0.265 121.594 121.300 0.049 0.000 2.338 111 W HA -0.181 4.481 4.660 0.003 0.000 0.304 111 W C 1.865 178.527 176.519 0.237 0.000 1.212 111 W CA 1.944 59.372 57.345 0.139 0.000 1.264 111 W CB -0.206 29.234 29.460 -0.034 0.000 1.142 111 W HN 0.275 nan 8.180 nan 0.000 0.512 112 L N 0.135 121.676 121.223 0.529 0.000 2.056 112 L HA -0.235 4.107 4.340 0.004 0.000 0.207 112 L C 2.628 179.575 176.870 0.128 0.000 1.078 112 L CA 1.619 56.679 54.840 0.366 0.000 0.749 112 L CB -0.710 41.606 42.059 0.428 0.000 0.901 112 L HN 0.095 nan 8.230 nan 0.000 0.433 113 Q N -0.418 119.461 119.800 0.132 0.000 2.119 113 Q HA -0.144 4.199 4.340 0.004 0.000 0.201 113 Q C 1.348 177.354 176.000 0.009 0.000 0.972 113 Q CA 1.225 57.069 55.803 0.068 0.000 0.847 113 Q CB 0.009 28.794 28.738 0.079 0.000 0.903 113 Q HN 0.494 nan 8.270 nan 0.000 0.433 114 N N 0.116 118.819 118.700 0.006 0.000 2.322 114 N HA 0.085 4.827 4.740 0.004 0.000 0.194 114 N C -0.165 175.173 175.510 -0.286 0.000 1.126 114 N CA 0.050 53.078 53.050 -0.037 0.000 0.845 114 N CB 0.413 38.963 38.487 0.104 0.000 0.976 114 N HN 0.232 nan 8.380 nan 0.000 0.475 115 L N 3.332 124.309 121.223 -0.410 0.000 2.678 115 L HA -0.046 4.296 4.340 0.004 0.000 0.285 115 L C -1.517 175.078 176.870 -0.459 0.000 1.233 115 L CA -0.429 54.017 54.840 -0.657 0.000 0.920 115 L CB 0.101 41.970 42.059 -0.317 0.000 1.176 115 L HN -0.039 nan 8.230 nan 0.000 0.495 116 P HA 0.151 nan 4.420 nan 0.000 0.289 116 P C -0.924 176.334 177.300 -0.071 0.000 1.299 116 P CA -0.671 62.279 63.100 -0.249 0.000 0.766 116 P CB 0.669 32.228 31.700 -0.235 0.000 1.226 117 D N -0.538 119.822 120.400 -0.066 0.000 2.341 117 D HA 0.401 5.044 4.640 0.004 0.000 0.245 117 D C -0.171 176.152 176.300 0.038 0.000 1.106 117 D CA 0.620 54.556 54.000 -0.106 0.000 0.905 117 D CB 0.149 40.885 40.800 -0.107 0.000 1.202 117 D HN 0.279 nan 8.370 nan 0.000 0.426 118 F N -1.774 118.147 119.950 -0.049 0.000 2.713 118 F HA 0.431 4.960 4.527 0.004 0.000 0.311 118 F C -0.587 175.207 175.800 -0.009 0.000 1.141 118 F CA -1.160 56.826 58.000 -0.023 0.000 0.939 118 F CB 0.922 39.917 39.000 -0.007 0.000 1.325 118 F HN 0.020 nan 8.300 nan 0.000 0.453 119 E N 1.133 121.474 120.200 0.236 0.000 2.283 119 E HA 0.576 4.928 4.350 0.004 0.000 0.271 119 E C 0.260 177.015 176.600 0.258 0.000 1.031 119 E CA -0.263 56.225 56.400 0.147 0.000 0.868 119 E CB 1.442 31.192 29.700 0.084 0.000 1.094 119 E HN 1.221 nan 8.360 nan 0.000 0.401 120 G N 1.324 110.222 108.800 0.163 0.000 2.698 120 G HA2 -0.230 3.732 3.960 0.004 0.000 0.225 120 G HA3 -0.230 3.732 3.960 0.004 0.000 0.225 120 G C -0.274 174.765 174.900 0.231 0.000 1.345 120 G CA -0.288 44.908 45.100 0.160 0.000 0.871 120 G HN 0.666 nan 8.290 nan 0.000 0.540 121 T N -1.085 113.576 114.554 0.178 0.000 2.749 121 T HA 0.578 4.931 4.350 0.004 0.000 0.287 121 T C -0.165 174.638 174.700 0.171 0.000 0.970 121 T CA -0.286 61.927 62.100 0.189 0.000 0.980 121 T CB 1.214 70.151 68.868 0.116 0.000 0.924 121 T HN 1.601 nan 8.240 nan 0.000 0.456 122 L N 4.960 126.312 121.223 0.215 0.000 2.264 122 L HA 0.518 4.860 4.340 0.004 0.000 0.289 122 L C -0.159 176.755 176.870 0.074 0.000 1.044 122 L CA -0.139 54.743 54.840 0.069 0.000 0.807 122 L CB 0.603 42.606 42.059 -0.092 0.000 1.192 122 L HN 0.673 nan 8.230 nan 0.000 0.425 123 K N 5.411 125.811 120.400 -0.000 0.000 2.227 123 K HA 0.630 4.953 4.320 0.004 0.000 0.280 123 K C -0.890 175.632 176.600 -0.130 0.000 1.041 123 K CA -0.674 55.588 56.287 -0.041 0.000 0.905 123 K CB 1.659 34.099 32.500 -0.100 0.000 1.068 123 K HN 0.534 nan 8.250 nan 0.000 0.470 124 V N -1.338 118.525 119.914 -0.085 0.000 2.962 124 V HA 0.645 4.768 4.120 0.004 0.000 0.313 124 V C -0.581 175.424 176.094 -0.148 0.000 1.099 124 V CA -0.732 61.499 62.300 -0.115 0.000 0.971 124 V CB 2.129 33.969 31.823 0.028 0.000 1.028 124 V HN 0.617 nan 8.190 nan 0.000 0.430 125 S N 2.517 118.108 115.700 -0.182 0.000 2.526 125 S HA 0.792 5.264 4.470 0.004 0.000 0.293 125 S C -1.046 173.646 174.600 0.154 0.000 1.092 125 S CA -0.463 57.683 58.200 -0.089 0.000 0.980 125 S CB 1.554 64.531 63.200 -0.373 0.000 1.048 125 S HN 0.942 nan 8.310 nan 0.000 0.483 126 L N 3.412 124.751 121.223 0.192 0.000 2.280 126 L HA 0.776 5.119 4.340 0.004 0.000 0.287 126 L C -0.241 176.687 176.870 0.097 0.000 1.023 126 L CA -0.245 54.650 54.840 0.092 0.000 0.819 126 L CB 0.802 42.779 42.059 -0.137 0.000 1.212 126 L HN 0.736 nan 8.230 nan 0.000 0.420 127 A N 6.229 129.082 122.820 0.055 0.000 2.274 127 A HA 0.668 4.990 4.320 0.004 0.000 0.309 127 A C -0.645 176.866 177.584 -0.121 0.000 1.226 127 A CA -0.545 51.243 52.037 -0.415 0.000 0.853 127 A CB 0.254 19.102 19.000 -0.254 0.000 1.146 127 A HN 0.529 nan 8.150 nan 0.000 0.518 128 I N 3.000 123.458 120.570 -0.187 0.000 2.291 128 I HA 0.129 4.301 4.170 0.004 0.000 0.290 128 I C 0.076 176.166 176.117 -0.045 0.000 1.050 128 I CA -0.636 60.653 61.300 -0.018 0.000 1.245 128 I CB 0.725 38.770 38.000 0.076 0.000 1.405 128 I HN 0.621 nan 8.210 nan 0.000 0.478 129 D N 5.392 125.784 120.400 -0.012 0.000 2.385 129 D HA -0.022 4.620 4.640 0.004 0.000 0.260 129 D C 1.187 177.461 176.300 -0.044 0.000 1.326 129 D CA 0.135 54.113 54.000 -0.036 0.000 1.023 129 D CB 0.515 41.303 40.800 -0.021 0.000 1.083 129 D HN 0.617 nan 8.370 nan 0.000 0.517 130 T N 0.644 115.144 114.554 -0.091 0.000 3.244 130 T HA 0.489 4.841 4.350 0.004 0.000 0.254 130 T C 1.097 175.725 174.700 -0.120 0.000 1.024 130 T CA 0.166 62.203 62.100 -0.106 0.000 0.920 130 T CB 0.330 69.105 68.868 -0.156 0.000 1.042 130 T HN 0.409 nan 8.240 nan 0.000 0.572 131 G N 1.729 110.491 108.800 -0.063 0.000 3.154 131 G HA2 -0.076 3.887 3.960 0.004 0.000 0.114 131 G HA3 -0.076 3.887 3.960 0.004 0.000 0.114 131 G C 0.166 175.108 174.900 0.071 0.000 2.421 131 G CA -0.186 44.922 45.100 0.013 0.000 1.271 131 G HN 0.398 nan 8.290 nan 0.000 0.371 132 M N 2.910 122.559 119.600 0.082 0.000 3.376 132 M HA 0.617 5.100 4.480 0.004 0.000 0.218 132 M C 0.230 176.559 176.300 0.049 0.000 1.295 132 M CA 0.857 56.205 55.300 0.081 0.000 1.386 132 M CB -0.436 32.210 32.600 0.078 0.000 1.205 132 M HN 0.695 nan 8.290 nan 0.000 0.496 133 T N -1.629 112.948 114.554 0.039 0.000 2.749 133 T HA 0.479 4.832 4.350 0.004 0.000 0.310 133 T C -0.061 174.656 174.700 0.029 0.000 1.496 133 T CA -0.719 61.411 62.100 0.049 0.000 1.006 133 T CB 1.083 69.996 68.868 0.076 0.000 1.457 133 T HN 0.459 nan 8.240 nan 0.000 0.497 134 R N 0.942 121.463 120.500 0.035 0.000 2.476 134 R HA 0.439 4.781 4.340 0.004 0.000 0.276 134 R C 0.080 176.378 176.300 -0.002 0.000 0.941 134 R CA -0.117 55.992 56.100 0.015 0.000 1.088 134 R CB 0.279 30.595 30.300 0.027 0.000 1.216 134 R HN 0.510 nan 8.270 nan 0.000 0.533 135 I N 1.112 121.690 120.570 0.014 0.000 2.365 135 I HA 0.390 4.562 4.170 0.004 0.000 0.291 135 I C 0.991 177.058 176.117 -0.083 0.000 1.004 135 I CA -0.034 61.255 61.300 -0.020 0.000 1.311 135 I CB 1.240 39.292 38.000 0.087 0.000 1.401 135 I HN 0.284 nan 8.210 nan 0.000 0.491 136 G N 5.598 114.273 108.800 -0.208 0.000 2.568 136 G HA2 -0.219 3.744 3.960 0.004 0.000 0.222 136 G HA3 -0.219 3.744 3.960 0.004 0.000 0.222 136 G C -0.752 173.995 174.900 -0.255 0.000 1.321 136 G CA -0.692 44.286 45.100 -0.205 0.000 0.893 136 G HN 0.453 nan 8.290 nan 0.000 0.569 137 F N 1.860 121.761 119.950 -0.082 0.000 2.411 137 F HA 0.502 5.032 4.527 0.004 0.000 0.352 137 F C 0.824 176.593 175.800 -0.052 0.000 1.123 137 F CA 0.128 58.097 58.000 -0.052 0.000 1.044 137 F CB 1.903 40.882 39.000 -0.034 0.000 1.135 137 F HN 0.527 nan 8.300 nan 0.000 0.461 138 D N 0.576 121.031 120.400 0.092 0.000 2.479 138 D HA 0.117 4.760 4.640 0.004 0.000 0.218 138 D C -0.295 176.028 176.300 0.038 0.000 1.177 138 D CA -0.121 53.904 54.000 0.042 0.000 0.830 138 D CB 0.136 40.938 40.800 0.003 0.000 1.014 138 D HN 0.341 nan 8.370 nan 0.000 0.503 139 K N 0.007 120.452 120.400 0.074 0.000 2.397 139 K HA 0.671 4.993 4.320 0.004 0.000 0.253 139 K C 0.325 176.957 176.600 0.053 0.000 0.932 139 K CA -0.656 55.661 56.287 0.050 0.000 0.795 139 K CB 2.434 34.964 32.500 0.050 0.000 1.159 139 K HN -0.098 nan 8.250 nan 0.000 0.424 140 A N 2.261 125.088 122.820 0.012 0.000 1.930 140 A HA -0.192 4.131 4.320 0.004 0.000 0.217 140 A C 1.555 179.135 177.584 -0.007 0.000 1.175 140 A CA 1.999 54.029 52.037 -0.013 0.000 0.627 140 A CB -0.361 18.618 19.000 -0.035 0.000 0.815 140 A HN 0.917 nan 8.150 nan 0.000 0.443 141 D N -0.047 120.358 120.400 0.009 0.000 2.149 141 D HA -0.170 4.472 4.640 0.004 0.000 0.201 141 D C 1.514 177.838 176.300 0.040 0.000 0.972 141 D CA 1.361 55.368 54.000 0.011 0.000 0.835 141 D CB -0.807 40.001 40.800 0.012 0.000 0.966 141 D HN 0.605 nan 8.370 nan 0.000 0.476 142 E N 0.266 120.519 120.200 0.089 0.000 2.110 142 E HA -0.088 4.264 4.350 0.004 0.000 0.193 142 E C 2.406 179.109 176.600 0.172 0.000 0.988 142 E CA 0.543 57.049 56.400 0.177 0.000 0.804 142 E CB -0.066 29.787 29.700 0.256 0.000 0.745 142 E HN 0.383 nan 8.360 nan 0.000 0.458 143 I N 1.124 121.738 120.570 0.073 0.000 2.202 143 I HA -0.267 3.906 4.170 0.004 0.000 0.242 143 I C 2.694 178.754 176.117 -0.094 0.000 1.091 143 I CA 1.354 62.592 61.300 -0.103 0.000 1.368 143 I CB -0.270 37.692 38.000 -0.063 0.000 1.058 143 I HN 0.097 nan 8.210 nan 0.000 0.410 144 S N 1.179 116.832 115.700 -0.078 0.000 2.402 144 S HA -0.087 4.385 4.470 0.004 0.000 0.229 144 S C 2.242 176.809 174.600 -0.056 0.000 1.021 144 S CA 0.704 58.839 58.200 -0.109 0.000 0.974 144 S CB -0.610 62.523 63.200 -0.112 0.000 0.800 144 S HN 0.382 nan 8.310 nan 0.000 0.484 145 A N 2.322 125.139 122.820 -0.005 0.000 1.908 145 A HA 0.160 4.483 4.320 0.004 0.000 0.218 145 A C 2.556 180.163 177.584 0.039 0.000 1.181 145 A CA 2.026 54.080 52.037 0.028 0.000 0.627 145 A CB -1.525 17.515 19.000 0.067 0.000 0.818 145 A HN 0.901 nan 8.150 nan 0.000 0.445 146 A N -0.583 122.260 122.820 0.039 0.000 1.930 146 A HA -0.117 4.206 4.320 0.004 0.000 0.217 146 A C 2.130 179.725 177.584 0.019 0.000 1.175 146 A CA 1.854 53.917 52.037 0.043 0.000 0.627 146 A CB -0.417 18.525 19.000 -0.096 0.000 0.815 146 A HN 0.551 nan 8.150 nan 0.000 0.443 147 K N -0.064 120.323 120.400 -0.022 0.000 2.147 147 K HA -0.177 4.146 4.320 0.004 0.000 0.205 147 K C 2.349 178.938 176.600 -0.020 0.000 1.049 147 K CA 1.727 58.004 56.287 -0.018 0.000 0.936 147 K CB -0.291 32.098 32.500 -0.186 0.000 0.722 147 K HN 0.390 nan 8.250 nan 0.000 0.446 148 K N 1.191 121.575 120.400 -0.027 0.000 2.026 148 K HA -0.121 4.201 4.320 0.004 0.000 0.208 148 K C 1.932 178.539 176.600 0.013 0.000 1.048 148 K CA 1.849 58.127 56.287 -0.014 0.000 0.929 148 K CB -0.938 31.554 32.500 -0.013 0.000 0.713 148 K HN 0.268 nan 8.250 nan 0.000 0.439 149 I N -0.008 120.584 120.570 0.036 0.000 2.315 149 I HA -0.160 4.013 4.170 0.004 0.000 0.248 149 I C 2.494 178.649 176.117 0.064 0.000 1.117 149 I CA 1.096 62.428 61.300 0.053 0.000 1.404 149 I CB -0.154 37.897 38.000 0.084 0.000 1.071 149 I HN 0.242 nan 8.210 nan 0.000 0.419 150 I N 0.513 121.129 120.570 0.077 0.000 2.163 150 I HA -0.294 3.879 4.170 0.004 0.000 0.240 150 I C 2.170 178.323 176.117 0.061 0.000 1.081 150 I CA 1.463 62.817 61.300 0.089 0.000 1.353 150 I CB -0.405 37.658 38.000 0.105 0.000 1.054 150 I HN 0.181 nan 8.210 nan 0.000 0.407 151 D N 0.885 121.309 120.400 0.040 0.000 2.106 151 D HA -0.244 4.398 4.640 0.004 0.000 0.191 151 D C 2.103 178.411 176.300 0.013 0.000 0.997 151 D CA 1.342 55.354 54.000 0.020 0.000 0.834 151 D CB -0.292 40.507 40.800 -0.003 0.000 0.956 151 D HN 0.201 nan 8.370 nan 0.000 0.448 152 K N 0.060 120.465 120.400 0.008 0.000 2.152 152 K HA -0.126 4.196 4.320 0.004 0.000 0.206 152 K C 0.608 177.207 176.600 -0.002 0.000 1.048 152 K CA 0.510 56.797 56.287 -0.000 0.000 0.933 152 K CB 0.100 32.599 32.500 -0.003 0.000 0.721 152 K HN -0.022 nan 8.250 nan 0.000 0.447 153 N N 0.357 119.064 118.700 0.011 0.000 2.457 153 N HA 0.080 4.822 4.740 0.004 0.000 0.250 153 N C -2.129 173.393 175.510 0.020 0.000 0.982 153 N CA -2.059 50.992 53.050 0.002 0.000 0.941 153 N CB 1.637 40.129 38.487 0.007 0.000 1.120 153 N HN -0.045 nan 8.380 nan 0.000 0.505 154 P HA 0.006 nan 4.420 nan 0.000 0.240 154 P C 0.573 177.894 177.300 0.036 0.000 1.190 154 P CA 0.735 63.846 63.100 0.018 0.000 0.781 154 P CB 0.637 32.338 31.700 0.003 0.000 0.931 155 Q N -0.410 119.404 119.800 0.023 0.000 2.369 155 Q HA 0.067 4.409 4.340 0.004 0.000 0.206 155 Q C 0.693 176.817 176.000 0.207 0.000 0.963 155 Q CA 0.403 56.256 55.803 0.084 0.000 0.894 155 Q CB -0.161 28.549 28.738 -0.046 0.000 0.965 155 Q HN 0.344 nan 8.270 nan 0.000 0.475 156 L N 1.601 122.931 121.223 0.177 0.000 2.290 156 L HA 0.206 4.548 4.340 0.004 0.000 0.284 156 L C -0.353 176.594 176.870 0.128 0.000 1.078 156 L CA -0.550 54.407 54.840 0.195 0.000 0.815 156 L CB 0.710 42.886 42.059 0.195 0.000 1.162 156 L HN -0.081 nan 8.230 nan 0.000 0.435 157 D N 4.136 124.605 120.400 0.115 0.000 2.440 157 D HA 0.218 4.861 4.640 0.004 0.000 0.239 157 D C -0.903 175.444 176.300 0.078 0.000 1.084 157 D CA -0.604 53.449 54.000 0.087 0.000 0.843 157 D CB 1.553 42.406 40.800 0.088 0.000 1.097 157 D HN 0.141 nan 8.370 nan 0.000 0.531 158 L N 5.240 126.500 121.223 0.061 0.000 2.433 158 L HA 0.234 4.577 4.340 0.004 0.000 0.275 158 L C 0.158 177.040 176.870 0.020 0.000 1.128 158 L CA 0.188 55.050 54.840 0.037 0.000 0.875 158 L CB 0.075 42.152 42.059 0.031 0.000 1.171 158 L HN 0.506 nan 8.230 nan 0.000 0.463 159 F N 2.814 122.668 119.950 -0.158 0.000 2.374 159 F HA 0.274 4.803 4.527 0.004 0.000 0.291 159 F C 0.942 176.650 175.800 -0.154 0.000 1.084 159 F CA 0.412 58.294 58.000 -0.197 0.000 1.413 159 F CB 0.456 39.230 39.000 -0.378 0.000 1.099 159 F HN 0.549 nan 8.300 nan 0.000 0.534 160 S N -0.552 115.097 115.700 -0.084 0.000 2.552 160 S HA 0.592 5.064 4.470 0.004 0.000 0.272 160 S C -1.749 172.898 174.600 0.080 0.000 1.150 160 S CA -0.673 57.521 58.200 -0.009 0.000 0.849 160 S CB 1.586 64.863 63.200 0.128 0.000 1.113 160 S HN -0.172 nan 8.310 nan 0.000 0.458 161 V N 4.970 124.962 119.914 0.130 0.000 2.409 161 V HA 0.708 4.831 4.120 0.004 0.000 0.291 161 V C -1.079 175.311 176.094 0.493 0.000 1.020 161 V CA -0.468 61.918 62.300 0.143 0.000 0.848 161 V CB 0.814 32.484 31.823 -0.256 0.000 0.990 161 V HN 0.823 nan 8.190 nan 0.000 0.430 162 Y N 2.203 122.688 120.300 0.309 0.000 2.597 162 Y HA 0.897 5.450 4.550 0.004 0.000 0.340 162 Y C -0.648 175.380 175.900 0.213 0.000 1.097 162 Y CA -0.829 57.438 58.100 0.278 0.000 1.037 162 Y CB 2.089 40.759 38.460 0.351 0.000 1.305 162 Y HN 0.524 nan 8.280 nan 0.000 0.463 163 T N 0.560 115.065 114.554 -0.081 0.000 2.731 163 T HA 0.662 5.014 4.350 0.004 0.000 0.300 163 T C -2.084 172.519 174.700 -0.162 0.000 1.283 163 T CA -0.357 61.601 62.100 -0.237 0.000 1.005 163 T CB 1.144 69.771 68.868 -0.403 0.000 1.420 163 T HN 1.261 nan 8.240 nan 0.000 0.503 164 H N -1.090 117.743 119.070 -0.395 0.000 3.017 164 H HA 0.695 5.254 4.556 0.004 0.000 0.346 164 H C -1.860 173.155 175.328 -0.523 0.000 1.286 164 H CA -0.996 54.812 56.048 -0.401 0.000 1.120 164 H CB 0.522 30.238 29.762 -0.078 0.000 1.860 164 H HN 0.391 nan 8.280 nan 0.000 0.542 165 F N 1.097 120.932 119.950 -0.191 0.000 2.405 165 F HA 0.512 5.041 4.527 0.004 0.000 0.355 165 F C 1.318 177.126 175.800 0.013 0.000 1.121 165 F CA -0.186 57.704 58.000 -0.185 0.000 1.112 165 F CB 1.707 40.593 39.000 -0.190 0.000 1.126 165 F HN 0.902 nan 8.300 nan 0.000 0.481 166 A N 1.829 124.718 122.820 0.115 0.000 2.015 166 A HA -0.108 4.215 4.320 0.004 0.000 0.219 166 A C 1.775 179.491 177.584 0.220 0.000 1.163 166 A CA 1.899 54.042 52.037 0.175 0.000 0.646 166 A CB -0.807 18.250 19.000 0.095 0.000 0.806 166 A HN 0.742 nan 8.150 nan 0.000 0.448 167 T N -4.408 110.328 114.554 0.304 0.000 3.228 167 T HA 0.588 4.940 4.350 0.004 0.000 0.278 167 T C 1.246 176.126 174.700 0.300 0.000 1.014 167 T CA 0.599 62.852 62.100 0.254 0.000 0.904 167 T CB 0.459 69.470 68.868 0.239 0.000 1.110 167 T HN 0.394 nan 8.240 nan 0.000 0.541 168 A N 2.812 125.854 122.820 0.370 0.000 1.969 168 A HA -0.052 4.270 4.320 0.004 0.000 0.218 168 A C 2.057 179.809 177.584 0.280 0.000 1.169 168 A CA 1.498 53.755 52.037 0.367 0.000 0.635 168 A CB -0.466 18.754 19.000 0.368 0.000 0.810 168 A HN 0.687 nan 8.150 nan 0.000 0.445 169 D N -0.374 120.150 120.400 0.206 0.000 2.339 169 D HA 0.054 4.697 4.640 0.004 0.000 0.217 169 D C 0.279 176.548 176.300 -0.051 0.000 1.050 169 D CA 0.079 54.130 54.000 0.085 0.000 0.856 169 D CB -0.233 40.664 40.800 0.161 0.000 0.922 169 D HN 0.530 nan 8.370 nan 0.000 0.518 170 E N -0.019 120.173 120.200 -0.015 0.000 2.248 170 E HA 0.626 4.978 4.350 0.004 0.000 0.272 170 E C -0.709 175.832 176.600 -0.099 0.000 1.008 170 E CA -0.996 55.374 56.400 -0.049 0.000 0.856 170 E CB 1.776 31.475 29.700 -0.002 0.000 1.120 170 E HN 0.194 nan 8.360 nan 0.000 0.397 171 A N 1.217 123.970 122.820 -0.112 0.000 2.306 171 A HA 0.856 5.178 4.320 0.004 0.000 0.330 171 A C 0.255 177.798 177.584 -0.068 0.000 1.146 171 A CA 0.335 52.298 52.037 -0.124 0.000 0.827 171 A CB 1.098 20.013 19.000 -0.142 0.000 1.178 171 A HN 0.719 nan 8.150 nan 0.000 0.490 172 G N 0.293 109.056 108.800 -0.063 0.000 2.298 172 G HA2 0.128 4.090 3.960 0.004 0.000 0.309 172 G HA3 0.128 4.090 3.960 0.004 0.000 0.309 172 G C 0.087 174.978 174.900 -0.015 0.000 1.279 172 G CA 0.406 45.485 45.100 -0.034 0.000 1.042 172 G HN 0.720 nan 8.290 nan 0.000 0.480 173 E N -0.626 119.575 120.200 0.001 0.000 2.206 173 E HA 0.288 4.640 4.350 0.004 0.000 0.195 173 E C 2.804 179.429 176.600 0.042 0.000 0.935 173 E CA 2.011 58.420 56.400 0.016 0.000 0.875 173 E CB -0.088 29.618 29.700 0.010 0.000 0.841 173 E HN 0.827 nan 8.360 nan 0.000 0.477 174 K N 0.367 120.792 120.400 0.041 0.000 2.280 174 K HA -0.035 4.287 4.320 0.004 0.000 0.202 174 K C 2.122 178.786 176.600 0.107 0.000 1.047 174 K CA 1.623 57.949 56.287 0.064 0.000 0.942 174 K CB -0.953 31.571 32.500 0.040 0.000 0.739 174 K HN 0.161 nan 8.250 nan 0.000 0.457 175 S N -0.369 115.386 115.700 0.091 0.000 2.441 175 S HA 0.020 4.493 4.470 0.004 0.000 0.224 175 S C 2.475 177.189 174.600 0.189 0.000 1.043 175 S CA 1.411 59.693 58.200 0.135 0.000 0.948 175 S CB -0.076 63.167 63.200 0.072 0.000 0.810 175 S HN 0.661 nan 8.310 nan 0.000 0.504 176 K N 1.086 121.554 120.400 0.113 0.000 2.152 176 K HA 0.287 4.609 4.320 0.004 0.000 0.206 176 K C 2.288 178.995 176.600 0.179 0.000 1.048 176 K CA 1.627 57.975 56.287 0.103 0.000 0.933 176 K CB -1.511 31.003 32.500 0.022 0.000 0.721 176 K HN 0.717 nan 8.250 nan 0.000 0.447 177 A N -1.150 121.767 122.820 0.162 0.000 1.975 177 A HA 0.129 4.451 4.320 0.004 0.000 0.215 177 A C 2.223 179.911 177.584 0.173 0.000 1.170 177 A CA 1.290 53.415 52.037 0.147 0.000 0.656 177 A CB -0.417 18.649 19.000 0.109 0.000 0.821 177 A HN 0.624 nan 8.150 nan 0.000 0.449 178 Y N -1.080 119.293 120.300 0.121 0.000 2.242 178 Y HA -0.149 4.403 4.550 0.003 0.000 0.291 178 Y C 1.944 177.940 175.900 0.161 0.000 1.137 178 Y CA 1.728 59.897 58.100 0.115 0.000 1.181 178 Y CB -0.402 38.117 38.460 0.098 0.000 0.989 178 Y HN 0.374 nan 8.280 nan 0.000 0.527 179 F N 0.973 121.025 119.950 0.171 0.000 2.091 179 F HA -0.279 4.251 4.527 0.004 0.000 0.299 179 F C 2.251 178.044 175.800 -0.012 0.000 1.103 179 F CA 2.096 60.141 58.000 0.075 0.000 1.228 179 F CB -0.168 38.851 39.000 0.032 0.000 0.984 179 F HN 0.007 nan 8.300 nan 0.000 0.477 180 E N 0.314 120.650 120.200 0.225 0.000 2.077 180 E HA -0.263 4.089 4.350 0.004 0.000 0.193 180 E C 2.141 178.727 176.600 -0.024 0.000 0.989 180 E CA 1.422 57.886 56.400 0.106 0.000 0.800 180 E CB -0.647 29.120 29.700 0.112 0.000 0.746 180 E HN 0.644 nan 8.360 nan 0.000 0.452 181 E N 0.848 120.995 120.200 -0.088 0.000 2.058 181 E HA -0.224 4.128 4.350 0.004 0.000 0.194 181 E C 2.083 178.559 176.600 -0.206 0.000 0.997 181 E CA 1.158 57.454 56.400 -0.174 0.000 0.801 181 E CB 0.091 29.612 29.700 -0.298 0.000 0.746 181 E HN 0.271 nan 8.360 nan 0.000 0.450 182 Q N -0.050 119.586 119.800 -0.273 0.000 2.084 182 Q HA -0.182 4.160 4.340 0.004 0.000 0.202 182 Q C 2.374 178.377 176.000 0.005 0.000 0.978 182 Q CA 1.149 56.845 55.803 -0.179 0.000 0.844 182 Q CB -0.157 28.503 28.738 -0.130 0.000 0.898 182 Q HN 0.280 nan 8.270 nan 0.000 0.426 183 L N 1.184 122.429 121.223 0.036 0.000 2.131 183 L HA -0.192 4.150 4.340 0.004 0.000 0.210 183 L C 2.403 179.329 176.870 0.094 0.000 1.092 183 L CA 1.751 56.644 54.840 0.087 0.000 0.759 183 L CB -0.479 41.513 42.059 -0.113 0.000 0.903 183 L HN 0.075 nan 8.230 nan 0.000 0.435 184 R N -0.509 120.004 120.500 0.023 0.000 2.070 184 R HA -0.185 4.158 4.340 0.004 0.000 0.233 184 R C 2.393 178.699 176.300 0.009 0.000 1.137 184 R CA 1.832 57.940 56.100 0.012 0.000 0.945 184 R CB -0.345 29.947 30.300 -0.013 0.000 0.845 184 R HN 0.217 nan 8.270 nan 0.000 0.430 185 R N -0.199 120.294 120.500 -0.011 0.000 2.091 185 R HA -0.184 4.159 4.340 0.004 0.000 0.238 185 R C 2.095 178.398 176.300 0.005 0.000 1.136 185 R CA 2.030 58.117 56.100 -0.022 0.000 0.959 185 R CB -0.744 29.525 30.300 -0.051 0.000 0.856 185 R HN 0.515 nan 8.270 nan 0.000 0.437 186 W N 1.846 123.059 121.300 -0.145 0.000 2.315 186 W HA -0.321 4.341 4.660 0.004 0.000 0.323 186 W C 1.455 177.888 176.519 -0.144 0.000 1.233 186 W CA 1.789 59.030 57.345 -0.173 0.000 1.267 186 W CB -0.325 29.019 29.460 -0.193 0.000 1.160 186 W HN 0.238 nan 8.180 nan 0.000 0.474 187 Q N 0.178 119.922 119.800 -0.093 0.000 2.050 187 Q HA -0.241 4.102 4.340 0.004 0.000 0.202 187 Q C 2.162 178.053 176.000 -0.182 0.000 0.980 187 Q CA 2.158 57.852 55.803 -0.181 0.000 0.840 187 Q CB -0.584 28.147 28.738 -0.011 0.000 0.898 187 Q HN 0.423 nan 8.270 nan 0.000 0.424 188 E N 0.458 120.593 120.200 -0.110 0.000 2.130 188 E HA -0.192 4.160 4.350 0.004 0.000 0.196 188 E C 1.853 178.376 176.600 -0.129 0.000 0.998 188 E CA 0.928 57.271 56.400 -0.095 0.000 0.806 188 E CB -0.044 29.620 29.700 -0.061 0.000 0.738 188 E HN 0.328 nan 8.360 nan 0.000 0.459 189 L N -0.075 121.040 121.223 -0.180 0.000 2.375 189 L HA -0.019 4.323 4.340 0.004 0.000 0.215 189 L C 2.361 179.081 176.870 -0.250 0.000 1.108 189 L CA 1.169 55.900 54.840 -0.182 0.000 0.830 189 L CB 0.060 42.026 42.059 -0.154 0.000 0.959 189 L HN 0.267 nan 8.230 nan 0.000 0.457 190 T N -4.025 110.284 114.554 -0.410 0.000 2.964 190 T HA 0.243 4.595 4.350 0.004 0.000 0.249 190 T C 0.935 175.519 174.700 -0.193 0.000 1.000 190 T CA -0.323 61.544 62.100 -0.388 0.000 0.992 190 T CB 0.236 68.505 68.868 -0.997 0.000 1.087 190 T HN -0.155 nan 8.240 nan 0.000 0.489 191 I N 3.527 123.977 120.570 -0.201 0.000 2.692 191 I HA 0.118 4.290 4.170 0.004 0.000 0.284 191 I C 0.391 176.465 176.117 -0.073 0.000 1.159 191 I CA 0.299 61.544 61.300 -0.091 0.000 1.423 191 I CB -0.171 37.784 38.000 -0.075 0.000 1.380 191 I HN 0.392 nan 8.210 nan 0.000 0.580 192 N N 3.333 122.005 118.700 -0.047 0.000 2.863 192 N HA -0.191 4.552 4.740 0.004 0.000 0.245 192 N C 0.981 176.423 175.510 -0.113 0.000 1.001 192 N CA 0.811 53.821 53.050 -0.066 0.000 0.901 192 N CB -0.680 37.770 38.487 -0.061 0.000 1.124 192 N HN 0.609 nan 8.380 nan 0.000 0.582 193 Q N -0.364 119.346 119.800 -0.151 0.000 2.331 193 Q HA 0.157 4.499 4.340 0.004 0.000 0.203 193 Q C 1.612 177.370 176.000 -0.404 0.000 0.944 193 Q CA 1.328 56.944 55.803 -0.312 0.000 0.892 193 Q CB 0.046 28.529 28.738 -0.426 0.000 0.983 193 Q HN 0.628 nan 8.270 nan 0.000 0.482 194 G N 0.834 109.490 108.800 -0.239 0.000 2.132 194 G HA2 -0.239 3.723 3.960 0.004 0.000 0.234 194 G HA3 -0.239 3.723 3.960 0.004 0.000 0.234 194 G C -0.303 174.490 174.900 -0.178 0.000 0.989 194 G CA -0.282 44.705 45.100 -0.189 0.000 0.676 194 G HN 0.191 nan 8.290 nan 0.000 0.522 195 F N 1.662 121.582 119.950 -0.051 0.000 2.495 195 F HA 0.356 4.885 4.527 0.004 0.000 0.365 195 F C 1.043 176.694 175.800 -0.249 0.000 1.090 195 F CA -0.881 57.035 58.000 -0.141 0.000 1.235 195 F CB 0.723 39.639 39.000 -0.139 0.000 1.119 195 F HN 0.114 nan 8.300 nan 0.000 0.562 196 D N 6.735 127.126 120.400 -0.015 0.000 2.479 196 D HA -0.055 4.587 4.640 0.004 0.000 0.257 196 D C -1.416 174.672 176.300 -0.354 0.000 1.230 196 D CA -1.366 52.557 54.000 -0.128 0.000 0.912 196 D CB 0.920 41.668 40.800 -0.087 0.000 1.130 196 D HN 0.230 nan 8.370 nan 0.000 0.515 197 P HA -0.135 nan 4.420 nan 0.000 0.226 197 P C 0.986 178.080 177.300 -0.342 0.000 1.153 197 P CA 0.612 63.390 63.100 -0.535 0.000 0.777 197 P CB 0.020 31.678 31.700 -0.070 0.000 0.794 198 S N -0.550 115.027 115.700 -0.206 0.000 2.555 198 S HA -0.003 4.469 4.470 0.004 0.000 0.230 198 S C 1.789 176.299 174.600 -0.150 0.000 0.978 198 S CA 0.387 58.515 58.200 -0.119 0.000 0.934 198 S CB -1.323 61.828 63.200 -0.081 0.000 0.766 198 S HN 0.144 nan 8.310 nan 0.000 0.533 199 L N -0.024 121.042 121.223 -0.261 0.000 2.591 199 L HA 0.332 4.674 4.340 0.004 0.000 0.228 199 L C -0.134 176.712 176.870 -0.039 0.000 1.133 199 L CA -0.200 54.515 54.840 -0.209 0.000 0.880 199 L CB -0.301 41.601 42.059 -0.262 0.000 1.033 199 L HN 0.223 nan 8.230 nan 0.000 0.450 200 F N 0.357 120.337 119.950 0.050 0.000 2.456 200 F HA 0.237 4.766 4.527 0.004 0.000 0.358 200 F C 0.788 176.626 175.800 0.063 0.000 1.095 200 F CA -0.630 57.451 58.000 0.136 0.000 1.216 200 F CB 1.028 40.166 39.000 0.230 0.000 1.125 200 F HN -0.275 nan 8.300 nan 0.000 0.549 201 S N 4.730 120.612 115.700 0.304 0.000 2.707 201 S HA 0.576 5.049 4.470 0.004 0.000 0.303 201 S C 0.161 174.752 174.600 -0.016 0.000 1.132 201 S CA -0.565 57.718 58.200 0.137 0.000 1.046 201 S CB 0.611 63.960 63.200 0.248 0.000 1.004 201 S HN 0.715 nan 8.310 nan 0.000 0.483 202 M N 3.071 122.571 119.600 -0.167 0.000 2.470 202 M HA 0.382 4.864 4.480 0.004 0.000 0.262 202 M C 0.583 176.824 176.300 -0.098 0.000 1.211 202 M CA 0.077 55.173 55.300 -0.340 0.000 1.125 202 M CB 0.546 32.824 32.600 -0.538 0.000 1.480 202 M HN 0.641 nan 8.290 nan 0.000 0.541 203 A N 2.828 125.643 122.820 -0.008 0.000 2.253 203 A HA 0.486 4.809 4.320 0.004 0.000 0.316 203 A C -0.192 177.493 177.584 0.167 0.000 1.327 203 A CA -0.827 51.295 52.037 0.141 0.000 0.917 203 A CB -0.156 18.995 19.000 0.252 0.000 1.162 203 A HN 0.483 nan 8.150 nan 0.000 0.535 204 N N 1.800 120.619 118.700 0.199 0.000 2.332 204 N HA 0.133 4.876 4.740 0.004 0.000 0.282 204 N C 0.969 176.580 175.510 0.169 0.000 1.288 204 N CA 0.261 53.407 53.050 0.161 0.000 0.949 204 N CB -0.250 38.338 38.487 0.169 0.000 1.108 204 N HN 0.209 nan 8.380 nan 0.000 0.542 205 S N -1.144 114.632 115.700 0.127 0.000 2.368 205 S HA -0.077 4.395 4.470 0.004 0.000 0.225 205 S C 1.832 176.509 174.600 0.129 0.000 1.030 205 S CA 1.322 59.571 58.200 0.082 0.000 0.999 205 S CB -0.818 62.402 63.200 0.034 0.000 0.844 205 S HN 0.728 nan 8.310 nan 0.000 0.459 206 A N 1.088 124.059 122.820 0.251 0.000 1.897 206 A HA -0.069 4.254 4.320 0.004 0.000 0.215 206 A C 2.309 180.179 177.584 0.478 0.000 1.181 206 A CA 1.915 54.219 52.037 0.444 0.000 0.620 206 A CB -1.302 17.983 19.000 0.475 0.000 0.821 206 A HN 0.489 nan 8.150 nan 0.000 0.443 207 T N -0.467 114.315 114.554 0.380 0.000 2.684 207 T HA -0.219 4.134 4.350 0.004 0.000 0.267 207 T C 1.911 176.883 174.700 0.455 0.000 1.036 207 T CA 1.652 63.972 62.100 0.366 0.000 1.148 207 T CB -0.807 68.252 68.868 0.320 0.000 0.863 207 T HN 0.556 nan 8.240 nan 0.000 0.436 208 C N 0.674 120.186 119.300 0.353 0.000 2.429 208 C HA 0.034 4.497 4.460 0.004 0.000 0.277 208 C C 2.680 177.783 174.990 0.189 0.000 1.262 208 C CA 0.163 59.355 59.018 0.290 0.000 1.733 208 C CB -1.262 26.571 27.740 0.154 0.000 2.010 208 C HN 0.525 nan 8.230 nan 0.000 0.483 209 I N -0.885 119.677 120.570 -0.014 0.000 2.141 209 I HA -0.155 4.017 4.170 0.004 0.000 0.236 209 I C 2.215 178.211 176.117 -0.202 0.000 1.071 209 I CA 1.466 62.514 61.300 -0.420 0.000 1.345 209 I CB -0.399 36.891 38.000 -1.184 0.000 1.066 209 I HN 0.458 nan 8.210 nan 0.000 0.406 210 W N -0.084 121.363 121.300 0.244 0.000 3.290 210 W HA 0.107 4.770 4.660 0.004 0.000 0.287 210 W C 0.651 177.179 176.519 0.015 0.000 1.288 210 W CA 0.225 57.653 57.345 0.138 0.000 1.725 210 W CB -0.453 29.022 29.460 0.025 0.000 1.103 210 W HN 0.362 nan 8.180 nan 0.000 0.670 211 H N -1.862 117.403 119.070 0.326 0.000 2.750 211 H HA 0.060 4.618 4.556 0.004 0.000 0.239 211 H C 1.443 176.967 175.328 0.327 0.000 1.210 211 H CA 0.033 56.236 56.048 0.257 0.000 0.936 211 H CB -0.741 29.150 29.762 0.214 0.000 2.074 211 H HN 0.275 nan 8.280 nan 0.000 0.622 212 H N -1.856 117.254 119.070 0.066 0.000 2.546 212 H HA 0.022 4.580 4.556 0.004 0.000 0.277 212 H C 0.322 175.484 175.328 -0.277 0.000 1.004 212 H CA 0.856 56.702 56.048 -0.336 0.000 1.231 212 H CB 0.452 29.778 29.762 -0.727 0.000 1.382 212 H HN 0.103 nan 8.280 nan 0.000 0.580 213 D N 0.330 120.507 120.400 -0.372 0.000 2.369 213 D HA -0.011 4.632 4.640 0.004 0.000 0.211 213 D C -0.124 176.119 176.300 -0.094 0.000 1.077 213 D CA 0.158 53.924 54.000 -0.390 0.000 0.842 213 D CB 0.063 40.591 40.800 -0.453 0.000 0.947 213 D HN 0.378 nan 8.370 nan 0.000 0.509 214 D N 1.116 121.556 120.400 0.067 0.000 2.352 214 D HA 0.073 4.715 4.640 0.004 0.000 0.245 214 D C -1.681 174.709 176.300 0.150 0.000 1.224 214 D CA -1.911 52.156 54.000 0.113 0.000 0.879 214 D CB 1.719 42.627 40.800 0.180 0.000 1.057 214 D HN -0.089 nan 8.370 nan 0.000 0.491 215 P HA -0.019 nan 4.420 nan 0.000 0.228 215 P C 0.981 178.327 177.300 0.077 0.000 1.151 215 P CA 0.664 63.817 63.100 0.087 0.000 0.770 215 P CB 0.269 31.998 31.700 0.048 0.000 0.786 216 R N -1.011 119.530 120.500 0.067 0.000 2.235 216 R HA 0.047 4.390 4.340 0.004 0.000 0.213 216 R C 0.518 176.810 176.300 -0.013 0.000 1.059 216 R CA 0.418 56.547 56.100 0.048 0.000 0.997 216 R CB -0.154 30.182 30.300 0.059 0.000 0.884 216 R HN 0.180 nan 8.270 nan 0.000 0.462 217 I N 0.966 121.494 120.570 -0.070 0.000 2.342 217 I HA 0.054 4.227 4.170 0.004 0.000 0.291 217 I C 0.446 176.276 176.117 -0.478 0.000 1.010 217 I CA -0.240 60.865 61.300 -0.325 0.000 1.308 217 I CB 1.331 39.072 38.000 -0.432 0.000 1.400 217 I HN -0.101 nan 8.210 nan 0.000 0.488 218 S N 5.576 121.028 115.700 -0.413 0.000 2.499 218 S HA 0.344 4.817 4.470 0.004 0.000 0.275 218 S C 0.130 174.419 174.600 -0.519 0.000 1.257 218 S CA -0.243 57.798 58.200 -0.266 0.000 1.050 218 S CB 0.053 63.266 63.200 0.022 0.000 0.937 218 S HN 0.331 nan 8.310 nan 0.000 0.490 219 F N 3.723 123.702 119.950 0.048 0.000 2.668 219 F HA 0.378 4.908 4.527 0.004 0.000 0.297 219 F C 1.784 177.586 175.800 0.003 0.000 1.124 219 F CA -0.079 57.935 58.000 0.024 0.000 1.353 219 F CB -0.654 38.362 39.000 0.026 0.000 0.992 219 F HN 0.745 nan 8.300 nan 0.000 0.524 220 A N 0.890 123.768 122.820 0.098 0.000 1.869 220 A HA 0.099 4.422 4.320 0.004 0.000 0.218 220 A C 1.480 179.048 177.584 -0.026 0.000 1.203 220 A CA 1.693 53.763 52.037 0.056 0.000 0.638 220 A CB -0.746 18.294 19.000 0.066 0.000 0.831 220 A HN 0.280 nan 8.150 nan 0.000 0.450 221 A N -0.338 122.426 122.820 -0.093 0.000 2.363 221 A HA 0.590 4.912 4.320 0.004 0.000 0.296 221 A C -0.042 177.398 177.584 -0.241 0.000 1.237 221 A CA -0.586 51.252 52.037 -0.333 0.000 0.773 221 A CB 0.131 18.765 19.000 -0.609 0.000 1.153 221 A HN 0.859 nan 8.150 nan 0.000 0.473 222 I N -0.897 119.582 120.570 -0.153 0.000 2.713 222 I HA 0.637 4.809 4.170 0.004 0.000 0.300 222 I C 0.131 176.217 176.117 -0.050 0.000 1.009 222 I CA -0.722 60.569 61.300 -0.016 0.000 1.305 222 I CB 1.157 39.219 38.000 0.104 0.000 1.430 222 I HN 0.560 nan 8.210 nan 0.000 0.546 223 R N 3.464 123.989 120.500 0.041 0.000 2.835 223 R HA 0.366 4.709 4.340 0.004 0.000 0.290 223 R C -2.565 173.769 176.300 0.057 0.000 1.410 223 R CA -1.550 54.593 56.100 0.073 0.000 1.590 223 R CB 0.564 30.905 30.300 0.069 0.000 1.288 223 R HN 0.534 nan 8.270 nan 0.000 0.637 224 P HA 0.063 nan 4.420 nan 0.000 0.271 224 P C -0.061 177.257 177.300 0.030 0.000 1.226 224 P CA 0.347 63.454 63.100 0.011 0.000 0.765 224 P CB 1.864 33.543 31.700 -0.035 0.000 0.835 225 G N 2.861 111.676 108.800 0.025 0.000 2.560 225 G HA2 -0.033 3.929 3.960 0.004 0.000 0.212 225 G HA3 -0.033 3.929 3.960 0.004 0.000 0.212 225 G C 1.014 175.744 174.900 -0.284 0.000 2.038 225 G CA 0.021 45.167 45.100 0.077 0.000 0.728 225 G HN 0.398 nan 8.290 nan 0.000 0.784 226 Q N 0.224 119.732 119.800 -0.487 0.000 2.248 226 Q HA -0.135 4.207 4.340 0.004 0.000 0.208 226 Q C 2.473 178.241 176.000 -0.386 0.000 0.984 226 Q CA 1.455 56.797 55.803 -0.768 0.000 0.875 226 Q CB -0.293 28.222 28.738 -0.371 0.000 0.910 226 Q HN 0.515 nan 8.270 nan 0.000 0.433 227 L N -2.360 118.739 121.223 -0.207 0.000 2.465 227 L HA 0.003 4.346 4.340 0.004 0.000 0.224 227 L C 1.714 178.526 176.870 -0.096 0.000 1.145 227 L CA 1.234 55.995 54.840 -0.132 0.000 0.834 227 L CB -0.390 41.590 42.059 -0.132 0.000 0.944 227 L HN 0.041 nan 8.230 nan 0.000 0.451 228 I N 0.807 121.324 120.570 -0.088 0.000 2.264 228 I HA -0.275 3.897 4.170 0.004 0.000 0.248 228 I C 2.554 178.717 176.117 0.077 0.000 1.111 228 I CA 1.618 62.932 61.300 0.023 0.000 1.382 228 I CB -0.386 37.691 38.000 0.128 0.000 1.060 228 I HN 0.618 nan 8.210 nan 0.000 0.418 229 S N 0.155 115.883 115.700 0.046 0.000 2.522 229 S HA 0.091 4.563 4.470 0.004 0.000 0.227 229 S C 1.707 176.423 174.600 0.194 0.000 0.986 229 S CA 0.567 58.869 58.200 0.169 0.000 0.929 229 S CB 0.202 63.489 63.200 0.145 0.000 0.769 229 S HN 0.631 nan 8.310 nan 0.000 0.529 230 G N 0.543 109.388 108.800 0.075 0.000 2.157 230 G HA2 -0.249 3.713 3.960 0.004 0.000 0.239 230 G HA3 -0.249 3.713 3.960 0.004 0.000 0.239 230 G C 0.211 175.130 174.900 0.031 0.000 0.982 230 G CA 0.148 45.263 45.100 0.026 0.000 0.650 230 G HN 1.547 nan 8.290 nan 0.000 0.527 231 V N -1.723 118.242 119.914 0.084 0.000 3.214 231 V HA 0.623 4.745 4.120 0.004 0.000 0.306 231 V C 0.709 176.829 176.094 0.043 0.000 1.078 231 V CA -0.361 61.992 62.300 0.089 0.000 1.077 231 V CB 1.299 33.194 31.823 0.120 0.000 1.121 231 V HN 0.371 nan 8.190 nan 0.000 0.468 232 N N 1.153 119.896 118.700 0.072 0.000 2.402 232 N HA 0.216 4.959 4.740 0.004 0.000 0.259 232 N C 0.734 176.330 175.510 0.144 0.000 1.167 232 N CA -0.260 52.862 53.050 0.121 0.000 0.949 232 N CB 1.098 39.664 38.487 0.132 0.000 1.212 232 N HN 0.612 nan 8.380 nan 0.000 0.493 233 V N 2.348 122.369 119.914 0.178 0.000 2.828 233 V HA -0.217 3.906 4.120 0.004 0.000 0.260 233 V C 1.989 178.194 176.094 0.186 0.000 1.101 233 V CA 1.933 64.339 62.300 0.176 0.000 1.123 233 V CB -0.537 31.398 31.823 0.186 0.000 0.704 233 V HN 0.847 nan 8.190 nan 0.000 0.493 234 S N 0.918 116.739 115.700 0.202 0.000 2.603 234 S HA -0.059 4.413 4.470 0.004 0.000 0.220 234 S C 0.896 175.503 174.600 0.011 0.000 0.967 234 S CA 0.239 58.457 58.200 0.031 0.000 0.920 234 S CB -1.023 62.067 63.200 -0.183 0.000 0.773 234 S HN 0.927 nan 8.310 nan 0.000 0.529 235 N N 0.900 119.628 118.700 0.047 0.000 2.678 235 N HA -0.257 4.485 4.740 0.004 0.000 0.268 235 N C 0.970 176.488 175.510 0.013 0.000 1.010 235 N CA 0.612 53.682 53.050 0.033 0.000 0.784 235 N CB -1.836 36.669 38.487 0.030 0.000 0.905 235 N HN 1.078 nan 8.380 nan 0.000 0.552 236 G N 0.578 109.387 108.800 0.015 0.000 2.454 236 G HA2 -0.404 3.558 3.960 0.004 0.000 0.225 236 G HA3 -0.404 3.558 3.960 0.004 0.000 0.225 236 G C 0.729 175.610 174.900 -0.032 0.000 1.138 236 G CA 0.562 45.663 45.100 0.000 0.000 0.667 236 G HN 0.539 nan 8.290 nan 0.000 0.512 237 E N 0.285 120.448 120.200 -0.063 0.000 2.070 237 E HA -0.023 4.330 4.350 0.004 0.000 0.197 237 E C 1.104 177.604 176.600 -0.167 0.000 1.004 237 E CA 1.140 57.474 56.400 -0.109 0.000 0.805 237 E CB -0.044 29.581 29.700 -0.125 0.000 0.744 237 E HN 0.588 nan 8.360 nan 0.000 0.451 238 L N -0.566 120.508 121.223 -0.248 0.000 2.319 238 L HA 0.490 4.833 4.340 0.004 0.000 0.267 238 L C 0.051 176.875 176.870 -0.077 0.000 1.011 238 L CA -0.886 53.752 54.840 -0.337 0.000 0.818 238 L CB 1.522 43.003 42.059 -0.964 0.000 1.316 238 L HN -0.163 nan 8.230 nan 0.000 0.432 239 K N 1.855 122.282 120.400 0.046 0.000 2.130 239 K HA 0.629 4.952 4.320 0.004 0.000 0.268 239 K C -0.333 176.501 176.600 0.390 0.000 0.983 239 K CA -0.752 55.639 56.287 0.173 0.000 0.893 239 K CB 1.075 33.636 32.500 0.101 0.000 1.066 239 K HN 0.479 nan 8.250 nan 0.000 0.450 240 M N 3.147 122.916 119.600 0.282 0.000 2.249 240 M HA 0.162 4.645 4.480 0.004 0.000 0.340 240 M C -1.970 174.364 176.300 0.056 0.000 1.166 240 M CA -2.240 53.148 55.300 0.147 0.000 1.115 240 M CB 0.334 32.918 32.600 -0.026 0.000 1.606 240 M HN 0.414 nan 8.290 nan 0.000 0.448 241 P HA 0.124 nan 4.420 nan 0.000 0.267 241 P C -2.027 175.215 177.300 -0.097 0.000 1.209 241 P CA -0.900 62.174 63.100 -0.042 0.000 0.763 241 P CB -0.226 31.432 31.700 -0.069 0.000 0.816 242 P HA -0.172 nan 4.420 nan 0.000 0.217 242 P C 1.002 178.322 177.300 0.035 0.000 1.148 242 P CA 1.459 64.587 63.100 0.046 0.000 0.828 242 P CB -0.009 31.739 31.700 0.081 0.000 0.783 243 N N -0.888 117.805 118.700 -0.011 0.000 2.457 243 N HA -0.029 4.713 4.740 0.004 0.000 0.180 243 N C 0.558 175.697 175.510 -0.618 0.000 1.050 243 N CA 0.266 53.258 53.050 -0.097 0.000 0.906 243 N CB -0.234 38.390 38.487 0.229 0.000 0.968 243 N HN 0.188 nan 8.380 nan 0.000 0.445 244 L N 1.492 122.203 121.223 -0.854 0.000 2.276 244 L HA 0.157 4.499 4.340 0.004 0.000 0.286 244 L C -0.562 175.893 176.870 -0.691 0.000 1.061 244 L CA -0.300 53.851 54.840 -1.147 0.000 0.807 244 L CB 0.409 41.429 42.059 -1.732 0.000 1.177 244 L HN 0.092 nan 8.230 nan 0.000 0.429 245 H N 5.766 124.666 119.070 -0.283 0.000 2.360 245 H HA 0.344 4.902 4.556 0.004 0.000 0.233 245 H C -0.619 174.649 175.328 -0.100 0.000 1.473 245 H CA -0.741 55.222 56.048 -0.142 0.000 1.352 245 H CB 0.241 29.980 29.762 -0.038 0.000 1.493 245 H HN 0.447 nan 8.280 nan 0.000 0.533 246 L N 1.873 123.045 121.223 -0.084 0.000 2.416 246 L HA 0.104 4.446 4.340 0.004 0.000 0.272 246 L C 0.426 177.295 176.870 -0.001 0.000 1.161 246 L CA 0.233 55.036 54.840 -0.062 0.000 0.845 246 L CB 0.768 42.736 42.059 -0.151 0.000 1.119 246 L HN 0.517 nan 8.230 nan 0.000 0.464 247 E N 2.919 123.146 120.200 0.044 0.000 2.249 247 E HA 0.216 4.568 4.350 0.004 0.000 0.280 247 E C -0.309 176.264 176.600 -0.045 0.000 1.016 247 E CA -0.688 55.704 56.400 -0.013 0.000 0.830 247 E CB 1.356 31.042 29.700 -0.023 0.000 1.081 247 E HN 0.329 nan 8.360 nan 0.000 0.395 248 R N 3.939 124.369 120.500 -0.116 0.000 2.421 248 R HA 0.032 4.375 4.340 0.004 0.000 0.305 248 R C 0.995 177.158 176.300 -0.228 0.000 1.039 248 R CA 0.110 56.075 56.100 -0.225 0.000 1.003 248 R CB 0.191 30.261 30.300 -0.383 0.000 0.959 248 R HN 0.713 nan 8.270 nan 0.000 0.427 249 I N 2.402 122.905 120.570 -0.112 0.000 3.603 249 I HA 0.207 4.379 4.170 0.004 0.000 0.297 249 I C -0.503 175.629 176.117 0.025 0.000 1.269 249 I CA -0.348 60.960 61.300 0.013 0.000 1.361 249 I CB 0.111 38.200 38.000 0.148 0.000 1.063 249 I HN 0.311 nan 8.210 nan 0.000 0.448 250 F N 0.224 120.158 119.950 -0.026 0.000 2.556 250 F HA 0.877 5.407 4.527 0.004 0.000 0.327 250 F C -0.417 175.331 175.800 -0.086 0.000 1.059 250 F CA -1.014 56.954 58.000 -0.053 0.000 0.953 250 F CB 1.107 40.075 39.000 -0.053 0.000 1.227 250 F HN -0.249 nan 8.300 nan 0.000 0.478 251 S N 0.647 116.349 115.700 0.003 0.000 2.564 251 S HA 0.669 5.142 4.470 0.004 0.000 0.274 251 S C -1.340 173.167 174.600 -0.156 0.000 1.124 251 S CA -0.795 57.337 58.200 -0.114 0.000 0.869 251 S CB 2.154 65.257 63.200 -0.161 0.000 1.105 251 S HN 0.596 nan 8.310 nan 0.000 0.472 252 V N 1.740 121.482 119.914 -0.286 0.000 2.427 252 V HA 0.515 4.638 4.120 0.004 0.000 0.286 252 V C -0.228 175.488 176.094 -0.630 0.000 1.034 252 V CA -0.379 61.588 62.300 -0.555 0.000 0.893 252 V CB 0.711 32.060 31.823 -0.790 0.000 0.982 252 V HN 1.032 nan 8.190 nan 0.000 0.452 253 C N 3.109 121.883 119.300 -0.876 0.000 2.848 253 C HA 0.913 5.375 4.460 0.004 0.000 0.317 253 C C 0.549 174.852 174.990 -1.144 0.000 1.260 253 C CA -0.296 58.139 59.018 -0.971 0.000 1.656 253 C CB 2.120 29.131 27.740 -1.215 0.000 2.174 253 C HN 0.944 nan 8.230 nan 0.000 0.479 254 S N -0.373 114.858 115.700 -0.782 0.000 2.973 254 S HA 0.775 5.247 4.470 0.004 0.000 0.317 254 S C -2.058 172.438 174.600 -0.174 0.000 1.196 254 S CA -0.373 57.558 58.200 -0.447 0.000 0.894 254 S CB 1.468 64.733 63.200 0.109 0.000 1.292 254 S HN 0.910 nan 8.310 nan 0.000 0.614 255 E N 0.163 120.418 120.200 0.092 0.000 2.430 255 E HA 0.473 4.825 4.350 0.004 0.000 0.279 255 E C -1.310 175.350 176.600 0.101 0.000 1.003 255 E CA -0.909 55.576 56.400 0.140 0.000 0.801 255 E CB 0.889 30.747 29.700 0.262 0.000 1.313 255 E HN 0.552 nan 8.360 nan 0.000 0.459 256 I N 1.801 122.412 120.570 0.069 0.000 2.517 256 I HA 0.123 4.295 4.170 0.004 0.000 0.285 256 I C 0.811 176.960 176.117 0.053 0.000 1.106 256 I CA 0.153 61.478 61.300 0.041 0.000 1.402 256 I CB 1.098 39.120 38.000 0.037 0.000 1.399 256 I HN 0.820 nan 8.210 nan 0.000 0.535 257 A N 4.542 127.385 122.820 0.037 0.000 2.115 257 A HA 0.110 4.432 4.320 0.004 0.000 0.211 257 A C 0.330 177.933 177.584 0.032 0.000 1.169 257 A CA 0.566 52.626 52.037 0.038 0.000 0.787 257 A CB 0.075 19.095 19.000 0.032 0.000 0.858 257 A HN 0.712 nan 8.150 nan 0.000 0.474 258 D N -1.560 118.858 120.400 0.030 0.000 2.886 258 D HA 0.456 5.099 4.640 0.004 0.000 0.216 258 D C -1.650 174.684 176.300 0.056 0.000 1.256 258 D CA -0.129 53.895 54.000 0.040 0.000 0.844 258 D CB 2.077 42.894 40.800 0.029 0.000 1.669 258 D HN -0.067 nan 8.370 nan 0.000 0.513 259 V N 3.788 123.754 119.914 0.087 0.000 2.487 259 V HA 0.648 4.770 4.120 0.004 0.000 0.298 259 V C -0.037 176.162 176.094 0.175 0.000 1.028 259 V CA -0.721 61.661 62.300 0.138 0.000 0.860 259 V CB 1.768 33.688 31.823 0.160 0.000 0.991 259 V HN 0.430 nan 8.190 nan 0.000 0.427 260 R N 3.047 123.650 120.500 0.173 0.000 2.561 260 R HA 0.471 4.813 4.340 0.004 0.000 0.297 260 R C -1.121 175.242 176.300 0.104 0.000 0.969 260 R CA -0.601 55.586 56.100 0.144 0.000 0.879 260 R CB 2.564 32.913 30.300 0.082 0.000 1.178 260 R HN 0.708 nan 8.270 nan 0.000 0.445 261 F N 3.873 123.746 119.950 -0.129 0.000 2.494 261 F HA 0.176 4.705 4.527 0.004 0.000 0.369 261 F C -0.379 175.304 175.800 -0.194 0.000 1.098 261 F CA -0.261 57.504 58.000 -0.392 0.000 1.154 261 F CB 0.600 39.329 39.000 -0.451 0.000 1.103 261 F HN 0.089 nan 8.300 nan 0.000 0.549 262 V N 5.498 125.413 119.914 0.002 0.000 2.495 262 V HA 0.561 4.683 4.120 0.004 0.000 0.298 262 V C 0.062 176.200 176.094 0.074 0.000 1.031 262 V CA -0.855 61.483 62.300 0.063 0.000 0.871 262 V CB 1.223 33.043 31.823 -0.005 0.000 0.988 262 V HN 0.736 nan 8.190 nan 0.000 0.432 263 K N 1.978 122.458 120.400 0.132 0.000 2.098 263 K HA 0.658 4.980 4.320 0.004 0.000 0.258 263 K C 1.386 178.022 176.600 0.059 0.000 0.973 263 K CA -0.010 56.363 56.287 0.145 0.000 0.898 263 K CB 0.514 33.094 32.500 0.134 0.000 1.057 263 K HN 1.027 nan 8.250 nan 0.000 0.447 264 K N -0.364 120.066 120.400 0.051 0.000 2.265 264 K HA -0.319 4.004 4.320 0.004 0.000 0.210 264 K C 1.823 178.432 176.600 0.015 0.000 1.036 264 K CA 3.641 59.942 56.287 0.023 0.000 0.934 264 K CB -1.770 30.746 32.500 0.028 0.000 0.765 264 K HN 1.279 nan 8.250 nan 0.000 0.485 265 D N -0.445 119.967 120.400 0.019 0.000 2.498 265 D HA 0.161 4.803 4.640 0.004 0.000 0.223 265 D C 0.885 177.194 176.300 0.015 0.000 1.125 265 D CA 0.095 54.103 54.000 0.014 0.000 0.835 265 D CB -0.081 40.726 40.800 0.013 0.000 1.086 265 D HN 0.748 nan 8.370 nan 0.000 0.510 266 Q N 0.585 120.397 119.800 0.020 0.000 2.354 266 Q HA 0.199 4.541 4.340 0.004 0.000 0.310 266 Q C 0.207 176.219 176.000 0.020 0.000 1.104 266 Q CA 0.174 55.991 55.803 0.023 0.000 0.968 266 Q CB 0.574 29.329 28.738 0.030 0.000 1.251 266 Q HN 0.348 nan 8.270 nan 0.000 0.411 267 S N 0.972 116.686 115.700 0.025 0.000 2.549 267 S HA 0.075 4.547 4.470 0.004 0.000 0.283 267 S C 1.110 175.727 174.600 0.028 0.000 1.320 267 S CA -0.357 57.859 58.200 0.027 0.000 1.058 267 S CB 0.336 63.560 63.200 0.039 0.000 0.882 267 S HN 0.527 nan 8.310 nan 0.000 0.498 268 L N 3.362 124.598 121.223 0.021 0.000 2.162 268 L HA 0.112 4.455 4.340 0.004 0.000 0.205 268 L C 0.923 177.810 176.870 0.029 0.000 1.086 268 L CA 0.450 55.301 54.840 0.018 0.000 0.778 268 L CB -0.120 41.943 42.059 0.007 0.000 0.928 268 L HN 0.747 nan 8.230 nan 0.000 0.446 269 S N -3.397 112.327 115.700 0.040 0.000 2.596 269 S HA 0.267 4.740 4.470 0.004 0.000 0.270 269 S C -1.069 173.596 174.600 0.109 0.000 1.155 269 S CA -0.824 57.417 58.200 0.069 0.000 0.827 269 S CB 0.986 64.216 63.200 0.051 0.000 1.130 269 S HN 0.031 nan 8.310 nan 0.000 0.467 270 Y N 1.968 122.268 120.300 0.001 0.000 2.721 270 Y HA 0.372 4.924 4.550 0.004 0.000 0.329 270 Y C 1.550 177.451 175.900 0.002 0.000 1.211 270 Y CA 1.343 59.444 58.100 0.001 0.000 1.512 270 Y CB -0.332 38.130 38.460 0.002 0.000 1.249 270 Y HN 1.700 nan 8.280 nan 0.000 0.549 271 G N 3.406 111.929 108.800 -0.462 0.000 2.162 271 G HA2 -0.180 3.783 3.960 0.004 0.000 0.260 271 G HA3 -0.180 3.783 3.960 0.004 0.000 0.260 271 G C 0.076 174.871 174.900 -0.176 0.000 0.976 271 G CA 0.084 44.928 45.100 -0.428 0.000 0.655 271 G HN 1.299 nan 8.290 nan 0.000 0.533 272 A N 0.414 123.180 122.820 -0.089 0.000 2.331 272 A HA 0.786 5.109 4.320 0.004 0.000 0.283 272 A C 1.666 179.229 177.584 -0.034 0.000 1.142 272 A CA 1.068 53.079 52.037 -0.044 0.000 0.812 272 A CB 0.698 19.691 19.000 -0.012 0.000 1.074 272 A HN 1.624 nan 8.150 nan 0.000 0.497 273 S N 1.671 117.353 115.700 -0.030 0.000 2.359 273 S HA -0.004 4.468 4.470 0.004 0.000 0.224 273 S C 0.874 175.466 174.600 -0.012 0.000 1.035 273 S CA 1.506 59.693 58.200 -0.021 0.000 1.018 273 S CB -0.731 62.458 63.200 -0.018 0.000 0.876 273 S HN 1.371 nan 8.310 nan 0.000 0.448 274 E N 1.408 121.603 120.200 -0.008 0.000 2.249 274 E HA 0.680 5.032 4.350 0.004 0.000 0.280 274 E C -0.100 176.500 176.600 -0.000 0.000 1.016 274 E CA -0.324 56.074 56.400 -0.003 0.000 0.830 274 E CB 0.356 30.055 29.700 -0.002 0.000 1.081 274 E HN 0.971 nan 8.360 nan 0.000 0.395 275 R N 1.430 121.930 120.500 0.001 0.000 2.782 275 R HA 0.871 5.213 4.340 0.004 0.000 0.258 275 R C 0.138 176.438 176.300 0.000 0.000 1.055 275 R CA -0.425 55.677 56.100 0.003 0.000 1.065 275 R CB 1.066 31.369 30.300 0.005 0.000 1.172 275 R HN 0.778 nan 8.270 nan 0.000 0.510 276 M N 1.662 121.262 119.600 -0.000 0.000 2.264 276 M HA 0.325 4.808 4.480 0.004 0.000 0.352 276 M C -1.619 174.676 176.300 -0.008 0.000 1.173 276 M CA -2.044 53.252 55.300 -0.007 0.000 1.075 276 M CB 2.377 34.969 32.600 -0.014 0.000 1.621 276 M HN 0.465 nan 8.290 nan 0.000 0.457 277 P HA 0.044 nan 4.420 nan 0.000 0.217 277 P C -0.403 176.892 177.300 -0.009 0.000 1.151 277 P CA 1.096 64.191 63.100 -0.007 0.000 0.828 277 P CB 0.147 31.843 31.700 -0.007 0.000 0.788 278 E N -1.187 119.001 120.200 -0.020 0.000 2.383 278 E HA 0.507 4.860 4.350 0.004 0.000 0.275 278 E C -0.825 175.745 176.600 -0.050 0.000 0.918 278 E CA -0.294 56.093 56.400 -0.022 0.000 0.764 278 E CB -0.413 29.274 29.700 -0.021 0.000 1.252 278 E HN 0.100 nan 8.360 nan 0.000 0.449 279 D N -0.684 119.699 120.400 -0.028 0.000 2.629 279 D HA 0.503 5.145 4.640 0.004 0.000 0.228 279 D C 0.884 177.029 176.300 -0.259 0.000 1.127 279 D CA 1.505 55.465 54.000 -0.065 0.000 0.855 279 D CB 0.273 41.124 40.800 0.084 0.000 1.180 279 D HN 1.855 nan 8.370 nan 0.000 0.484 280 G N 0.011 108.425 108.800 -0.643 0.000 2.350 280 G HA2 0.384 4.346 3.960 0.004 0.000 0.304 280 G HA3 0.384 4.346 3.960 0.004 0.000 0.304 280 G C -1.158 173.342 174.900 -0.667 0.000 1.421 280 G CA -0.949 43.772 45.100 -0.631 0.000 0.934 280 G HN 0.680 nan 8.290 nan 0.000 0.632 281 Y N -0.899 119.186 120.300 -0.358 0.000 2.304 281 Y HA 0.540 5.092 4.550 0.004 0.000 0.327 281 Y C 0.810 176.653 175.900 -0.095 0.000 1.209 281 Y CA -0.275 57.703 58.100 -0.203 0.000 1.299 281 Y CB 1.888 40.288 38.460 -0.100 0.000 1.249 281 Y HN 0.330 nan 8.280 nan 0.000 0.519 282 V N 2.732 122.701 119.914 0.093 0.000 2.531 282 V HA 0.678 4.801 4.120 0.004 0.000 0.301 282 V C -0.430 175.706 176.094 0.069 0.000 1.034 282 V CA -1.074 61.259 62.300 0.055 0.000 0.865 282 V CB 1.488 33.319 31.823 0.012 0.000 0.995 282 V HN 0.874 nan 8.190 nan 0.000 0.424 283 A N 3.225 126.068 122.820 0.040 0.000 2.301 283 A HA 0.778 5.100 4.320 0.004 0.000 0.312 283 A C 0.173 177.741 177.584 -0.026 0.000 1.182 283 A CA -0.372 51.677 52.037 0.020 0.000 0.826 283 A CB 0.742 19.746 19.000 0.006 0.000 1.134 283 A HN 0.728 nan 8.150 nan 0.000 0.501 284 T N 3.398 117.933 114.554 -0.030 0.000 2.767 284 T HA 0.528 4.880 4.350 0.004 0.000 0.284 284 T C -0.217 174.417 174.700 -0.109 0.000 0.973 284 T CA -0.013 62.040 62.100 -0.077 0.000 0.996 284 T CB 0.205 69.045 68.868 -0.047 0.000 0.927 284 T HN 0.439 nan 8.240 nan 0.000 0.456 285 L N 5.570 126.653 121.223 -0.232 0.000 2.325 285 L HA 0.456 4.799 4.340 0.004 0.000 0.278 285 L C -1.865 174.796 176.870 -0.348 0.000 1.023 285 L CA -2.499 52.169 54.840 -0.287 0.000 0.811 285 L CB 1.947 43.721 42.059 -0.476 0.000 1.249 285 L HN 0.374 nan 8.230 nan 0.000 0.431 286 P HA 0.157 nan 4.420 nan 0.000 0.214 286 P C -1.165 176.207 177.300 0.119 0.000 1.807 286 P CA -0.024 63.071 63.100 -0.008 0.000 0.921 286 P CB -0.611 31.142 31.700 0.088 0.000 1.835 287 F N -1.711 118.247 119.950 0.012 0.000 2.613 287 F HA 0.913 5.442 4.527 0.004 0.000 0.314 287 F C 0.041 175.746 175.800 -0.159 0.000 1.075 287 F CA -1.077 56.900 58.000 -0.038 0.000 0.945 287 F CB 1.171 40.195 39.000 0.040 0.000 1.310 287 F HN 0.085 nan 8.300 nan 0.000 0.467 288 G N 0.110 108.891 108.800 -0.032 0.000 2.588 288 G HA2 0.220 4.182 3.960 0.004 0.000 0.281 288 G HA3 0.220 4.182 3.960 0.004 0.000 0.281 288 G C -1.181 173.542 174.900 -0.295 0.000 1.223 288 G CA -0.677 44.279 45.100 -0.240 0.000 0.871 288 G HN 0.592 nan 8.290 nan 0.000 0.492 289 Y N 0.949 121.196 120.300 -0.088 0.000 2.639 289 Y HA 0.028 4.580 4.550 0.004 0.000 0.297 289 Y C 2.662 178.492 175.900 -0.117 0.000 1.151 289 Y CA 0.742 58.776 58.100 -0.111 0.000 1.335 289 Y CB 0.018 38.435 38.460 -0.072 0.000 0.994 289 Y HN 0.242 nan 8.280 nan 0.000 0.548 290 N N 0.029 118.737 118.700 0.014 0.000 2.364 290 N HA -0.121 4.621 4.740 0.004 0.000 0.183 290 N C -0.432 175.029 175.510 -0.081 0.000 1.022 290 N CA 0.940 53.984 53.050 -0.010 0.000 0.883 290 N CB -0.182 38.308 38.487 0.005 0.000 0.965 290 N HN 0.289 nan 8.380 nan 0.000 0.438 291 D N -0.612 119.647 120.400 -0.235 0.000 2.428 291 D HA 0.163 4.805 4.640 0.004 0.000 0.221 291 D C 1.130 177.107 176.300 -0.539 0.000 1.123 291 D CA -0.168 53.534 54.000 -0.497 0.000 0.869 291 D CB 1.042 41.228 40.800 -1.024 0.000 1.032 291 D HN 0.141 nan 8.370 nan 0.000 0.506 292 G N 2.559 111.218 108.800 -0.236 0.000 2.450 292 G HA2 -0.249 3.713 3.960 0.004 0.000 0.220 292 G HA3 -0.249 3.713 3.960 0.004 0.000 0.220 292 G C 1.356 176.216 174.900 -0.067 0.000 1.130 292 G CA 0.031 45.070 45.100 -0.101 0.000 0.760 292 G HN 0.671 nan 8.290 nan 0.000 0.557 293 W N 0.335 121.630 121.300 -0.009 0.000 2.424 293 W HA 0.038 4.700 4.660 0.004 0.000 0.264 293 W C 1.547 178.040 176.519 -0.044 0.000 1.229 293 W CA 0.293 57.619 57.345 -0.032 0.000 1.208 293 W CB -0.892 28.532 29.460 -0.061 0.000 1.127 293 W HN 0.181 nan 8.180 nan 0.000 0.588 294 L N 3.068 124.004 121.223 -0.478 0.000 2.201 294 L HA -0.127 4.215 4.340 0.004 0.000 0.212 294 L C 2.929 179.747 176.870 -0.086 0.000 1.105 294 L CA 1.952 56.526 54.840 -0.443 0.000 0.775 294 L CB -0.671 40.986 42.059 -0.669 0.000 0.913 294 L HN 0.051 nan 8.230 nan 0.000 0.440 295 R N 0.308 120.789 120.500 -0.031 0.000 2.339 295 R HA -0.102 4.241 4.340 0.004 0.000 0.199 295 R C 1.620 177.954 176.300 0.057 0.000 1.018 295 R CA 1.014 57.134 56.100 0.033 0.000 1.036 295 R CB -0.484 29.840 30.300 0.040 0.000 0.899 295 R HN 0.533 nan 8.270 nan 0.000 0.473 296 R N -0.302 120.250 120.500 0.086 0.000 2.334 296 R HA 0.259 4.602 4.340 0.004 0.000 0.216 296 R C -0.185 176.167 176.300 0.087 0.000 0.905 296 R CA -0.184 55.969 56.100 0.090 0.000 1.064 296 R CB 0.352 30.715 30.300 0.106 0.000 1.046 296 R HN 0.038 nan 8.270 nan 0.000 0.508 297 M N 2.281 121.934 119.600 0.088 0.000 2.472 297 M HA 0.211 4.693 4.480 0.004 0.000 0.331 297 M C -0.363 175.966 176.300 0.049 0.000 1.170 297 M CA -0.968 54.376 55.300 0.074 0.000 1.009 297 M CB 1.776 34.438 32.600 0.103 0.000 1.672 297 M HN 0.162 nan 8.290 nan 0.000 0.453 298 Q N 1.534 121.357 119.800 0.038 0.000 2.352 298 Q HA 0.233 4.575 4.340 0.004 0.000 0.260 298 Q C -0.664 175.358 176.000 0.037 0.000 0.976 298 Q CA 0.255 56.078 55.803 0.032 0.000 0.881 298 Q CB 0.924 29.674 28.738 0.021 0.000 1.235 298 Q HN 0.597 nan 8.270 nan 0.000 0.419 299 K N 1.354 121.776 120.400 0.037 0.000 2.699 299 K HA 0.120 4.442 4.320 0.004 0.000 0.210 299 K C 0.194 176.813 176.600 0.032 0.000 1.076 299 K CA 0.229 56.540 56.287 0.039 0.000 1.109 299 K CB 0.663 33.186 32.500 0.039 0.000 0.862 299 K HN 0.797 nan 8.250 nan 0.000 0.470 300 S N -1.730 113.985 115.700 0.026 0.000 2.505 300 S HA 0.220 4.693 4.470 0.004 0.000 0.216 300 S C 0.589 175.197 174.600 0.014 0.000 1.018 300 S CA -0.407 57.803 58.200 0.017 0.000 0.911 300 S CB 0.652 63.860 63.200 0.013 0.000 0.818 300 S HN -0.043 nan 8.310 nan 0.000 0.497 301 S N 0.396 116.106 115.700 0.017 0.000 2.550 301 S HA 0.726 5.199 4.470 0.004 0.000 0.270 301 S C -1.026 173.584 174.600 0.016 0.000 1.145 301 S CA -0.456 57.750 58.200 0.010 0.000 0.852 301 S CB 2.029 65.228 63.200 -0.001 0.000 1.119 301 S HN 0.738 nan 8.310 nan 0.000 0.465 302 V N -0.397 119.521 119.914 0.006 0.000 3.160 302 V HA 0.759 4.881 4.120 0.004 0.000 0.310 302 V C -1.216 174.859 176.094 -0.033 0.000 1.181 302 V CA -0.981 61.319 62.300 0.000 0.000 1.047 302 V CB 1.578 33.425 31.823 0.040 0.000 1.068 302 V HN 0.815 nan 8.190 nan 0.000 0.441 303 I N 2.071 122.610 120.570 -0.051 0.000 2.339 303 I HA 0.564 4.737 4.170 0.004 0.000 0.290 303 I C -0.683 175.380 176.117 -0.089 0.000 0.994 303 I CA -0.194 61.066 61.300 -0.067 0.000 1.191 303 I CB 1.419 39.379 38.000 -0.067 0.000 1.343 303 I HN 0.479 nan 8.210 nan 0.000 0.458 304 I N 5.805 126.305 120.570 -0.117 0.000 2.499 304 I HA 0.272 4.445 4.170 0.004 0.000 0.288 304 I C -0.007 176.019 176.117 -0.151 0.000 1.048 304 I CA -0.589 60.603 61.300 -0.181 0.000 1.062 304 I CB 1.648 39.446 38.000 -0.336 0.000 1.238 304 I HN 0.647 nan 8.210 nan 0.000 0.426 305 N N 4.659 123.305 118.700 -0.089 0.000 2.756 305 N HA -0.190 4.552 4.740 0.004 0.000 0.248 305 N C 0.891 176.401 175.510 -0.001 0.000 1.062 305 N CA 1.157 54.204 53.050 -0.005 0.000 0.696 305 N CB -0.568 37.968 38.487 0.081 0.000 0.946 305 N HN 1.154 nan 8.380 nan 0.000 0.548 306 G N -1.501 107.286 108.800 -0.021 0.000 2.257 306 G HA2 -0.394 3.568 3.960 0.004 0.000 0.267 306 G HA3 -0.394 3.568 3.960 0.004 0.000 0.267 306 G C 0.103 174.989 174.900 -0.024 0.000 0.984 306 G CA 1.219 46.306 45.100 -0.021 0.000 0.626 306 G HN 0.616 nan 8.290 nan 0.000 0.540 307 K N -0.384 120.001 120.400 -0.025 0.000 2.185 307 K HA 0.659 4.981 4.320 0.004 0.000 0.240 307 K C -0.123 176.454 176.600 -0.038 0.000 0.983 307 K CA -1.011 55.264 56.287 -0.021 0.000 0.873 307 K CB 1.790 34.291 32.500 0.001 0.000 1.118 307 K HN 0.109 nan 8.250 nan 0.000 0.441 308 R N 1.898 122.381 120.500 -0.028 0.000 2.287 308 R HA 0.281 4.624 4.340 0.004 0.000 0.316 308 R C -0.801 175.485 176.300 -0.023 0.000 1.050 308 R CA -0.155 55.928 56.100 -0.029 0.000 0.983 308 R CB 0.407 30.693 30.300 -0.023 0.000 1.140 308 R HN 0.566 nan 8.270 nan 0.000 0.528 309 M N 5.113 124.693 119.600 -0.033 0.000 2.478 309 M HA 0.469 4.952 4.480 0.004 0.000 0.327 309 M C -2.067 174.222 176.300 -0.017 0.000 1.187 309 M CA -1.993 53.292 55.300 -0.025 0.000 1.022 309 M CB 1.923 34.498 32.600 -0.042 0.000 1.629 309 M HN 0.346 nan 8.290 nan 0.000 0.461 310 P HA 0.369 nan 4.420 nan 0.000 0.284 310 P C -1.125 176.171 177.300 -0.006 0.000 1.258 310 P CA -0.331 62.766 63.100 -0.005 0.000 0.824 310 P CB 0.934 32.632 31.700 -0.003 0.000 1.038 311 I N 3.415 123.985 120.570 -0.001 0.000 2.371 311 I HA 0.229 4.401 4.170 0.004 0.000 0.290 311 I C 0.625 176.737 176.117 -0.008 0.000 1.028 311 I CA -0.608 60.688 61.300 -0.006 0.000 1.345 311 I CB 0.612 38.615 38.000 0.005 0.000 1.407 311 I HN 0.225 nan 8.210 nan 0.000 0.501 312 I N 4.094 124.655 120.570 -0.016 0.000 2.465 312 I HA 0.909 5.082 4.170 0.004 0.000 0.291 312 I C 0.084 176.193 176.117 -0.013 0.000 1.014 312 I CA -0.265 61.029 61.300 -0.011 0.000 1.093 312 I CB 0.846 38.840 38.000 -0.010 0.000 1.267 312 I HN 0.781 nan 8.210 nan 0.000 0.431 313 G N 3.422 112.219 108.800 -0.005 0.000 2.472 313 G HA2 0.260 4.223 3.960 0.004 0.000 0.205 313 G HA3 0.260 4.223 3.960 0.004 0.000 0.205 313 G C -0.359 174.545 174.900 0.006 0.000 1.270 313 G CA -0.110 44.989 45.100 -0.002 0.000 0.974 313 G HN 1.353 nan 8.290 nan 0.000 0.542 314 R N -0.640 119.865 120.500 0.009 0.000 2.265 314 R HA 0.747 5.090 4.340 0.004 0.000 0.314 314 R C 0.495 176.807 176.300 0.020 0.000 1.053 314 R CA 0.091 56.209 56.100 0.030 0.000 0.931 314 R CB 0.237 30.553 30.300 0.027 0.000 1.024 314 R HN 0.879 nan 8.270 nan 0.000 0.457 315 I N 2.945 123.543 120.570 0.047 0.000 2.395 315 I HA 0.228 4.400 4.170 0.004 0.000 0.289 315 I C 1.380 177.539 176.117 0.071 0.000 1.023 315 I CA -0.193 61.081 61.300 -0.044 0.000 1.350 315 I CB 1.777 39.629 38.000 -0.247 0.000 1.409 315 I HN 0.953 nan 8.210 nan 0.000 0.507 316 T N 2.874 117.429 114.554 0.002 0.000 2.920 316 T HA 0.261 4.613 4.350 0.004 0.000 0.292 316 T C 1.189 175.942 174.700 0.087 0.000 1.093 316 T CA -0.746 61.401 62.100 0.077 0.000 0.944 316 T CB 0.688 69.576 68.868 0.033 0.000 1.605 316 T HN 0.369 nan 8.240 nan 0.000 0.590 317 M N 1.623 121.273 119.600 0.084 0.000 2.296 317 M HA 0.061 4.543 4.480 0.004 0.000 0.265 317 M C 0.713 177.015 176.300 0.004 0.000 1.064 317 M CA 1.454 56.795 55.300 0.070 0.000 1.109 317 M CB -1.331 31.305 32.600 0.059 0.000 1.396 317 M HN 0.884 nan 8.290 nan 0.000 0.430 318 D N -1.703 118.685 120.400 -0.019 0.000 2.602 318 D HA 0.180 4.822 4.640 0.004 0.000 0.265 318 D C -0.292 175.957 176.300 -0.085 0.000 1.454 318 D CA -0.105 53.879 54.000 -0.027 0.000 0.795 318 D CB -0.116 40.691 40.800 0.012 0.000 1.140 318 D HN 0.211 nan 8.370 nan 0.000 0.486 319 Q N -0.181 119.536 119.800 -0.139 0.000 2.289 319 Q HA 0.631 4.974 4.340 0.004 0.000 0.270 319 Q C -1.304 174.531 176.000 -0.275 0.000 1.038 319 Q CA -0.473 55.216 55.803 -0.190 0.000 0.812 319 Q CB 2.704 31.382 28.738 -0.100 0.000 1.300 319 Q HN -0.070 nan 8.270 nan 0.000 0.427 320 T N 2.431 116.738 114.554 -0.412 0.000 2.886 320 T HA 0.583 4.935 4.350 0.004 0.000 0.292 320 T C -0.692 173.840 174.700 -0.281 0.000 1.012 320 T CA -0.578 61.285 62.100 -0.395 0.000 0.982 320 T CB 1.019 69.482 68.868 -0.676 0.000 1.018 320 T HN 0.386 nan 8.240 nan 0.000 0.451 321 M N 2.686 122.189 119.600 -0.161 0.000 2.436 321 M HA 0.674 5.157 4.480 0.004 0.000 0.331 321 M C -1.095 175.162 176.300 -0.072 0.000 1.135 321 M CA -0.906 54.334 55.300 -0.101 0.000 0.987 321 M CB 2.028 34.592 32.600 -0.060 0.000 1.687 321 M HN 0.259 nan 8.290 nan 0.000 0.445 322 V N 2.477 122.359 119.914 -0.052 0.000 2.638 322 V HA 0.333 4.455 4.120 0.004 0.000 0.306 322 V C -0.414 175.672 176.094 -0.013 0.000 1.052 322 V CA -1.054 61.226 62.300 -0.032 0.000 0.885 322 V CB 2.115 33.915 31.823 -0.038 0.000 0.999 322 V HN 0.735 nan 8.190 nan 0.000 0.424 323 K N 4.895 125.290 120.400 -0.008 0.000 2.349 323 K HA 0.471 4.793 4.320 0.004 0.000 0.289 323 K C -0.790 175.820 176.600 0.017 0.000 1.064 323 K CA -0.276 56.013 56.287 0.004 0.000 0.947 323 K CB 0.323 32.820 32.500 -0.004 0.000 1.007 323 K HN 0.563 nan 8.250 nan 0.000 0.478 324 L N 3.408 124.663 121.223 0.053 0.000 2.399 324 L HA 0.177 4.519 4.340 0.004 0.000 0.265 324 L C 1.328 178.269 176.870 0.119 0.000 1.089 324 L CA -0.750 54.145 54.840 0.092 0.000 0.802 324 L CB 1.035 43.199 42.059 0.174 0.000 1.180 324 L HN 0.771 nan 8.230 nan 0.000 0.454 325 D N -0.013 120.483 120.400 0.160 0.000 2.213 325 D HA -0.041 4.601 4.640 0.004 0.000 0.205 325 D C 0.636 176.995 176.300 0.098 0.000 0.961 325 D CA 0.644 54.713 54.000 0.115 0.000 0.853 325 D CB 0.222 41.081 40.800 0.098 0.000 0.967 325 D HN 0.597 nan 8.370 nan 0.000 0.496 326 R N -1.069 119.501 120.500 0.116 0.000 3.080 326 R HA 0.465 4.808 4.340 0.004 0.000 0.248 326 R C -0.494 175.705 176.300 -0.169 0.000 1.324 326 R CA -1.132 54.931 56.100 -0.061 0.000 1.036 326 R CB 0.948 31.131 30.300 -0.195 0.000 1.360 326 R HN -0.188 nan 8.270 nan 0.000 0.479 327 K N 0.806 120.915 120.400 -0.486 0.000 2.234 327 K HA 0.214 4.536 4.320 0.004 0.000 0.282 327 K C -1.359 174.944 176.600 -0.493 0.000 1.039 327 K CA -0.265 55.589 56.287 -0.722 0.000 0.928 327 K CB 0.514 32.340 32.500 -1.123 0.000 1.039 327 K HN 0.448 nan 8.250 nan 0.000 0.470 328 Y N 3.386 123.556 120.300 -0.217 0.000 2.509 328 Y HA 0.365 4.917 4.550 0.004 0.000 0.341 328 Y C -1.835 174.014 175.900 -0.084 0.000 1.038 328 Y CA -2.347 55.685 58.100 -0.113 0.000 1.089 328 Y CB 1.319 39.742 38.460 -0.061 0.000 1.241 328 Y HN 0.600 nan 8.280 nan 0.000 0.468 329 P HA 0.251 nan 4.420 nan 0.000 0.277 329 P C -0.530 176.818 177.300 0.080 0.000 1.240 329 P CA -0.399 62.734 63.100 0.056 0.000 0.798 329 P CB 1.125 32.847 31.700 0.035 0.000 0.979 330 I N -2.235 118.371 120.570 0.059 0.000 2.892 330 I HA 0.417 4.589 4.170 0.004 0.000 0.287 330 I C 1.303 177.458 176.117 0.062 0.000 1.205 330 I CA 0.868 62.203 61.300 0.059 0.000 1.409 330 I CB -0.661 37.367 38.000 0.047 0.000 1.367 330 I HN 0.740 nan 8.210 nan 0.000 0.597 331 G N 2.618 111.461 108.800 0.072 0.000 2.195 331 G HA2 -0.235 3.728 3.960 0.004 0.000 0.246 331 G HA3 -0.235 3.728 3.960 0.004 0.000 0.246 331 G C 0.456 175.416 174.900 0.101 0.000 0.984 331 G CA 0.128 45.278 45.100 0.083 0.000 0.633 331 G HN 0.949 nan 8.290 nan 0.000 0.525 332 T N 1.666 116.276 114.554 0.093 0.000 2.888 332 T HA 0.378 4.730 4.350 0.004 0.000 0.301 332 T C 0.786 175.530 174.700 0.075 0.000 1.001 332 T CA 0.101 62.253 62.100 0.086 0.000 1.147 332 T CB 1.069 69.985 68.868 0.081 0.000 0.931 332 T HN 0.561 nan 8.240 nan 0.000 0.541 333 R N 2.456 123.009 120.500 0.089 0.000 2.590 333 R HA 0.342 4.684 4.340 0.004 0.000 0.274 333 R C -1.018 175.280 176.300 -0.004 0.000 1.061 333 R CA -0.134 56.025 56.100 0.098 0.000 1.081 333 R CB 0.283 30.661 30.300 0.130 0.000 0.984 333 R HN 0.409 nan 8.270 nan 0.000 0.448 334 V N 3.032 122.917 119.914 -0.049 0.000 2.735 334 V HA 0.360 4.482 4.120 0.004 0.000 0.310 334 V C -0.515 175.487 176.094 -0.152 0.000 1.061 334 V CA -0.719 61.535 62.300 -0.077 0.000 0.913 334 V CB 2.391 34.209 31.823 -0.007 0.000 1.005 334 V HN 0.866 nan 8.190 nan 0.000 0.428 335 T N 5.132 119.608 114.554 -0.131 0.000 2.807 335 T HA 0.660 5.013 4.350 0.004 0.000 0.279 335 T C -0.406 174.207 174.700 -0.143 0.000 0.993 335 T CA -0.346 61.650 62.100 -0.175 0.000 0.970 335 T CB 1.381 70.164 68.868 -0.141 0.000 0.950 335 T HN 0.311 nan 8.240 nan 0.000 0.441 336 L N 3.001 124.107 121.223 -0.195 0.000 2.418 336 L HA 0.539 4.881 4.340 0.004 0.000 0.265 336 L C -0.169 176.641 176.870 -0.099 0.000 1.143 336 L CA -0.380 54.379 54.840 -0.136 0.000 0.809 336 L CB 0.632 42.579 42.059 -0.188 0.000 1.124 336 L HN 0.542 nan 8.230 nan 0.000 0.456 337 I N 1.259 121.799 120.570 -0.049 0.000 2.378 337 I HA 0.385 4.558 4.170 0.004 0.000 0.291 337 I C 0.549 176.658 176.117 -0.014 0.000 0.992 337 I CA -0.521 60.754 61.300 -0.041 0.000 1.154 337 I CB 1.615 39.598 38.000 -0.029 0.000 1.315 337 I HN 0.595 nan 8.210 nan 0.000 0.448 338 G N 4.046 112.837 108.800 -0.015 0.000 2.415 338 G HA2 0.206 4.168 3.960 0.004 0.000 0.269 338 G HA3 0.206 4.168 3.960 0.004 0.000 0.269 338 G C 0.602 175.511 174.900 0.016 0.000 1.209 338 G CA -0.465 44.645 45.100 0.016 0.000 0.835 338 G HN 0.733 nan 8.290 nan 0.000 0.534 339 K N 0.014 120.431 120.400 0.029 0.000 2.127 339 K HA -0.159 4.164 4.320 0.004 0.000 0.208 339 K C 0.230 176.843 176.600 0.021 0.000 1.047 339 K CA 1.679 57.981 56.287 0.025 0.000 0.927 339 K CB 0.162 32.682 32.500 0.033 0.000 0.716 339 K HN 0.535 nan 8.250 nan 0.000 0.450 340 D N -1.551 118.865 120.400 0.027 0.000 2.336 340 D HA 0.160 4.803 4.640 0.004 0.000 0.248 340 D C 0.632 176.950 176.300 0.029 0.000 1.326 340 D CA -0.289 53.727 54.000 0.026 0.000 0.973 340 D CB 1.119 41.939 40.800 0.034 0.000 1.255 340 D HN 0.044 nan 8.370 nan 0.000 0.558 341 G N 2.243 111.046 108.800 0.004 0.000 2.469 341 G HA2 -0.194 3.768 3.960 0.004 0.000 0.220 341 G HA3 -0.194 3.768 3.960 0.004 0.000 0.220 341 G C 1.186 176.089 174.900 0.004 0.000 1.136 341 G CA 0.767 45.854 45.100 -0.023 0.000 0.759 341 G HN 0.546 nan 8.290 nan 0.000 0.562 342 G N -0.303 108.514 108.800 0.028 0.000 3.088 342 G HA2 0.239 4.201 3.960 0.004 0.000 0.212 342 G HA3 0.239 4.201 3.960 0.004 0.000 0.212 342 G C 0.442 175.395 174.900 0.087 0.000 1.173 342 G CA 0.023 45.156 45.100 0.055 0.000 0.779 342 G HN 0.534 nan 8.290 nan 0.000 0.540 343 E N 0.998 121.255 120.200 0.095 0.000 2.415 343 E HA 0.063 4.416 4.350 0.004 0.000 0.262 343 E C 0.139 176.803 176.600 0.106 0.000 1.038 343 E CA -0.390 56.065 56.400 0.091 0.000 0.921 343 E CB 0.467 30.217 29.700 0.084 0.000 0.950 343 E HN 0.175 nan 8.360 nan 0.000 0.438 344 Q N 2.859 122.701 119.800 0.070 0.000 2.432 344 Q HA 0.046 4.388 4.340 0.004 0.000 0.264 344 Q C 0.932 176.943 176.000 0.017 0.000 1.035 344 Q CA 0.453 56.285 55.803 0.048 0.000 0.908 344 Q CB 0.627 29.389 28.738 0.040 0.000 1.280 344 Q HN 0.662 nan 8.270 nan 0.000 0.455 345 I N -2.671 117.877 120.570 -0.037 0.000 4.082 345 I HA 0.179 4.351 4.170 0.004 0.000 0.337 345 I C -0.049 176.043 176.117 -0.041 0.000 1.352 345 I CA -0.316 60.917 61.300 -0.113 0.000 1.097 345 I CB 0.732 38.517 38.000 -0.358 0.000 1.048 345 I HN 0.422 nan 8.210 nan 0.000 0.393 346 T N -0.938 113.629 114.554 0.022 0.000 2.896 346 T HA 0.690 5.043 4.350 0.004 0.000 0.297 346 T C -0.817 173.915 174.700 0.054 0.000 1.108 346 T CA -0.762 61.373 62.100 0.060 0.000 1.004 346 T CB 2.673 71.635 68.868 0.155 0.000 1.159 346 T HN -0.001 nan 8.240 nan 0.000 0.499 347 V N 0.372 120.313 119.914 0.046 0.000 2.735 347 V HA 0.748 4.870 4.120 0.004 0.000 0.310 347 V C -1.085 175.033 176.094 0.039 0.000 1.061 347 V CA -0.717 61.607 62.300 0.040 0.000 0.913 347 V CB 1.735 33.575 31.823 0.029 0.000 1.005 347 V HN 1.137 nan 8.190 nan 0.000 0.428 348 E N 3.955 124.179 120.200 0.040 0.000 2.212 348 E HA 0.573 4.926 4.350 0.004 0.000 0.268 348 E C -1.118 175.497 176.600 0.025 0.000 0.902 348 E CA -0.588 55.832 56.400 0.033 0.000 0.779 348 E CB 1.778 31.504 29.700 0.044 0.000 1.172 348 E HN 0.817 nan 8.360 nan 0.000 0.409 349 E N 3.741 123.953 120.200 0.020 0.000 2.241 349 E HA 0.389 4.742 4.350 0.004 0.000 0.263 349 E C -1.551 175.059 176.600 0.016 0.000 0.882 349 E CA -0.911 55.500 56.400 0.017 0.000 0.769 349 E CB 1.708 31.419 29.700 0.019 0.000 1.185 349 E HN 0.358 nan 8.360 nan 0.000 0.415 350 V N 1.205 121.124 119.914 0.008 0.000 2.715 350 V HA 1.022 5.144 4.120 0.004 0.000 0.310 350 V C -0.904 175.174 176.094 -0.027 0.000 1.054 350 V CA -0.341 61.959 62.300 0.001 0.000 0.928 350 V CB 1.436 33.261 31.823 0.003 0.000 1.007 350 V HN 0.747 nan 8.190 nan 0.000 0.437 351 A N 3.539 126.332 122.820 -0.044 0.000 2.455 351 A HA 0.761 5.083 4.320 0.004 0.000 0.300 351 A C -0.853 176.567 177.584 -0.272 0.000 1.040 351 A CA -0.825 51.110 52.037 -0.169 0.000 0.697 351 A CB 1.457 20.409 19.000 -0.080 0.000 1.265 351 A HN 0.896 nan 8.150 nan 0.000 0.407 352 N N 1.009 119.434 118.700 -0.458 0.000 2.342 352 N HA 0.626 5.369 4.740 0.004 0.000 0.293 352 N C -1.686 173.464 175.510 -0.600 0.000 1.026 352 N CA 0.109 52.951 53.050 -0.346 0.000 0.857 352 N CB 1.653 40.038 38.487 -0.170 0.000 1.256 352 N HN 0.616 nan 8.380 nan 0.000 0.484 353 Y N -0.438 119.865 120.300 0.006 0.000 2.665 353 Y HA 0.221 4.773 4.550 0.003 0.000 0.336 353 Y C 1.671 177.550 175.900 -0.035 0.000 1.085 353 Y CA -0.752 57.344 58.100 -0.007 0.000 1.096 353 Y CB 0.864 39.330 38.460 0.010 0.000 1.301 353 Y HN 0.409 nan 8.280 nan 0.000 0.493 354 S N -0.268 115.493 115.700 0.101 0.000 2.368 354 S HA -0.281 4.192 4.470 0.004 0.000 0.226 354 S C 0.930 175.396 174.600 -0.223 0.000 1.044 354 S CA 2.532 60.650 58.200 -0.138 0.000 1.062 354 S CB -0.435 62.617 63.200 -0.247 0.000 0.931 354 S HN 0.797 nan 8.310 nan 0.000 0.440 355 H N -0.605 118.532 119.070 0.111 0.000 2.672 355 H HA 0.352 4.910 4.556 0.004 0.000 0.277 355 H C 0.129 175.522 175.328 0.108 0.000 1.074 355 H CA 0.420 56.524 56.048 0.093 0.000 1.173 355 H CB 0.915 30.718 29.762 0.069 0.000 1.558 355 H HN 0.406 nan 8.280 nan 0.000 0.539 356 T N -0.818 113.868 114.554 0.220 0.000 2.923 356 T HA 0.540 4.892 4.350 0.004 0.000 0.311 356 T C -1.317 173.500 174.700 0.196 0.000 1.183 356 T CA -0.799 61.418 62.100 0.195 0.000 1.020 356 T CB 1.521 70.490 68.868 0.168 0.000 1.165 356 T HN 0.071 nan 8.240 nan 0.000 0.482 357 I N 2.865 123.522 120.570 0.146 0.000 2.418 357 I HA 0.524 4.696 4.170 0.004 0.000 0.287 357 I C -0.640 175.536 176.117 0.098 0.000 1.008 357 I CA -1.228 60.137 61.300 0.108 0.000 1.104 357 I CB 2.309 40.362 38.000 0.089 0.000 1.264 357 I HN 0.459 nan 8.210 nan 0.000 0.438 358 V N 4.719 124.695 119.914 0.104 0.000 2.370 358 V HA 0.321 4.444 4.120 0.004 0.000 0.279 358 V C -0.467 175.655 176.094 0.046 0.000 1.029 358 V CA -0.317 62.035 62.300 0.085 0.000 0.870 358 V CB 1.501 33.405 31.823 0.136 0.000 0.984 358 V HN 0.637 nan 8.190 nan 0.000 0.451 359 D N 4.196 124.612 120.400 0.026 0.000 2.408 359 D HA 0.199 4.842 4.640 0.004 0.000 0.261 359 D C -0.353 175.948 176.300 0.000 0.000 1.190 359 D CA -0.262 53.746 54.000 0.013 0.000 0.910 359 D CB 1.157 41.962 40.800 0.010 0.000 1.097 359 D HN 0.679 nan 8.370 nan 0.000 0.522 360 E N 4.168 124.371 120.200 0.005 0.000 2.081 360 E HA 0.341 4.694 4.350 0.004 0.000 0.276 360 E C -0.304 176.293 176.600 -0.005 0.000 0.950 360 E CA -0.537 55.861 56.400 -0.003 0.000 0.776 360 E CB 0.923 30.627 29.700 0.005 0.000 1.094 360 E HN 0.456 nan 8.360 nan 0.000 0.402 361 I N 3.549 124.106 120.570 -0.021 0.000 2.437 361 I HA 0.303 4.475 4.170 0.004 0.000 0.298 361 I C 0.046 176.147 176.117 -0.025 0.000 0.984 361 I CA -0.613 60.677 61.300 -0.016 0.000 1.214 361 I CB 1.669 39.650 38.000 -0.032 0.000 1.365 361 I HN 0.475 nan 8.210 nan 0.000 0.469 362 Q N 2.452 122.248 119.800 -0.006 0.000 2.377 362 Q HA 0.297 4.639 4.340 0.004 0.000 0.279 362 Q C -0.798 175.203 176.000 0.002 0.000 1.049 362 Q CA -0.714 55.084 55.803 -0.008 0.000 0.825 362 Q CB 2.873 31.610 28.738 -0.001 0.000 1.401 362 Q HN 0.615 nan 8.270 nan 0.000 0.404 363 T N -0.100 114.449 114.554 -0.008 0.000 2.926 363 T HA 0.175 4.527 4.350 0.004 0.000 0.307 363 T C 0.791 175.488 174.700 -0.004 0.000 1.059 363 T CA 0.661 62.754 62.100 -0.012 0.000 1.122 363 T CB 0.347 69.199 68.868 -0.028 0.000 0.972 363 T HN 0.763 nan 8.240 nan 0.000 0.545 364 T N 2.478 117.026 114.554 -0.011 0.000 3.170 364 T HA 0.302 4.654 4.350 0.004 0.000 0.288 364 T C -0.087 174.613 174.700 -0.001 0.000 0.992 364 T CA -0.494 61.609 62.100 0.005 0.000 0.909 364 T CB -0.004 68.873 68.868 0.014 0.000 1.133 364 T HN 0.325 nan 8.240 nan 0.000 0.530 365 L N 2.675 123.871 121.223 -0.044 0.000 2.313 365 L HA 0.764 5.107 4.340 0.004 0.000 0.273 365 L C 0.493 177.331 176.870 -0.054 0.000 1.028 365 L CA -0.097 54.700 54.840 -0.071 0.000 0.871 365 L CB 0.017 41.953 42.059 -0.205 0.000 1.242 365 L HN 0.431 nan 8.230 nan 0.000 0.434 366 A N 5.334 128.171 122.820 0.029 0.000 2.466 366 A HA -0.144 4.178 4.320 0.004 0.000 0.295 366 A C -1.411 176.184 177.584 0.018 0.000 1.465 366 A CA 0.568 52.633 52.037 0.046 0.000 0.744 366 A CB -1.523 17.324 19.000 -0.256 0.000 1.098 366 A HN 0.692 nan 8.150 nan 0.000 0.402 367 P HA -0.131 nan 4.420 nan 0.000 0.225 367 P C 1.076 178.398 177.300 0.037 0.000 1.148 367 P CA 1.189 64.304 63.100 0.026 0.000 0.779 367 P CB 0.021 31.739 31.700 0.030 0.000 0.780 368 R N -0.349 120.192 120.500 0.070 0.000 2.334 368 R HA 0.253 4.595 4.340 0.004 0.000 0.216 368 R C 1.267 177.611 176.300 0.074 0.000 0.905 368 R CA -0.106 56.038 56.100 0.074 0.000 1.064 368 R CB -0.078 30.279 30.300 0.095 0.000 1.046 368 R HN 0.337 nan 8.270 nan 0.000 0.508 369 I N -1.955 118.647 120.570 0.054 0.000 2.707 369 I HA 0.443 4.615 4.170 0.004 0.000 0.309 369 I C -0.492 175.641 176.117 0.026 0.000 1.001 369 I CA -1.198 60.130 61.300 0.047 0.000 1.129 369 I CB 1.570 39.581 38.000 0.017 0.000 1.308 369 I HN -0.287 nan 8.210 nan 0.000 0.466 370 K N 2.540 122.973 120.400 0.054 0.000 2.154 370 K HA 0.342 4.664 4.320 0.004 0.000 0.264 370 K C -0.604 176.002 176.600 0.010 0.000 1.008 370 K CA -0.375 55.932 56.287 0.034 0.000 0.937 370 K CB 0.808 33.328 32.500 0.034 0.000 1.002 370 K HN 0.544 nan 8.250 nan 0.000 0.469 371 R N 3.090 123.563 120.500 -0.044 0.000 2.254 371 R HA 0.339 4.682 4.340 0.004 0.000 0.318 371 R C -0.658 175.446 176.300 -0.327 0.000 1.031 371 R CA -0.383 55.603 56.100 -0.191 0.000 0.905 371 R CB 0.527 30.705 30.300 -0.203 0.000 1.050 371 R HN 0.499 nan 8.270 nan 0.000 0.456 372 I N 4.514 124.878 120.570 -0.343 0.000 2.404 372 I HA 0.262 4.434 4.170 0.004 0.000 0.293 372 I C -0.398 175.430 176.117 -0.481 0.000 0.992 372 I CA -1.142 59.970 61.300 -0.312 0.000 1.149 372 I CB 1.156 39.027 38.000 -0.214 0.000 1.315 372 I HN 0.512 nan 8.210 nan 0.000 0.446 373 Y N 3.749 124.063 120.300 0.024 0.000 2.328 373 Y HA 0.469 5.021 4.550 0.004 0.000 0.337 373 Y C 1.051 176.942 175.900 -0.016 0.000 1.008 373 Y CA -0.616 57.485 58.100 0.003 0.000 1.129 373 Y CB 1.550 39.993 38.460 -0.028 0.000 1.185 373 Y HN 0.589 nan 8.280 nan 0.000 0.476 374 T N -0.192 114.426 114.554 0.106 0.000 2.949 374 T HA 0.908 5.260 4.350 0.004 0.000 0.287 374 T C 0.205 174.936 174.700 0.051 0.000 1.034 374 T CA -0.320 61.816 62.100 0.059 0.000 1.018 374 T CB 1.668 70.565 68.868 0.048 0.000 1.135 374 T HN 1.347 nan 8.240 nan 0.000 0.532 375 G N 0.883 109.698 108.800 0.024 0.000 2.662 375 G HA2 -0.070 3.892 3.960 0.004 0.000 0.686 375 G HA3 -0.070 3.892 3.960 0.004 0.000 0.686 375 G C -0.095 174.807 174.900 0.003 0.000 1.271 375 G CA -0.023 45.086 45.100 0.015 0.000 0.816 375 G HN 0.685 nan 8.290 nan 0.000 0.608 376 D N -0.309 120.092 120.400 0.001 0.000 2.117 376 D HA -0.091 4.552 4.640 0.004 0.000 0.197 376 D C 2.701 178.994 176.300 -0.010 0.000 0.987 376 D CA 1.264 55.260 54.000 -0.006 0.000 0.829 376 D CB -0.026 40.774 40.800 0.000 0.000 0.961 376 D HN 0.358 nan 8.370 nan 0.000 0.460 377 L N 0.626 121.848 121.223 -0.001 0.000 2.043 377 L HA -0.237 4.105 4.340 0.004 0.000 0.212 377 L C 2.347 179.196 176.870 -0.036 0.000 1.075 377 L CA 1.283 56.118 54.840 -0.008 0.000 0.752 377 L CB -0.252 41.813 42.059 0.010 0.000 0.891 377 L HN -0.011 nan 8.230 nan 0.000 0.432 378 A N -0.640 122.161 122.820 -0.031 0.000 1.908 378 A HA -0.295 4.027 4.320 0.004 0.000 0.218 378 A C 2.157 179.678 177.584 -0.104 0.000 1.181 378 A CA 1.960 53.962 52.037 -0.058 0.000 0.627 378 A CB -0.561 18.440 19.000 0.002 0.000 0.818 378 A HN 0.520 nan 8.150 nan 0.000 0.445 379 E N -0.392 119.760 120.200 -0.080 0.000 2.038 379 E HA -0.162 4.190 4.350 0.004 0.000 0.195 379 E C 1.958 178.506 176.600 -0.086 0.000 1.000 379 E CA 1.667 58.013 56.400 -0.090 0.000 0.803 379 E CB -0.171 29.497 29.700 -0.053 0.000 0.750 379 E HN 0.327 nan 8.360 nan 0.000 0.448 380 V N 1.795 121.673 119.914 -0.060 0.000 2.392 380 V HA -0.255 3.868 4.120 0.004 0.000 0.249 380 V C 2.350 178.408 176.094 -0.061 0.000 1.059 380 V CA 1.961 64.233 62.300 -0.048 0.000 1.051 380 V CB -0.632 31.175 31.823 -0.028 0.000 0.658 380 V HN 0.463 nan 8.190 nan 0.000 0.455 381 I N -1.566 118.954 120.570 -0.084 0.000 3.684 381 I HA 0.464 4.637 4.170 0.004 0.000 0.304 381 I C 1.324 177.368 176.117 -0.122 0.000 1.278 381 I CA 0.805 62.047 61.300 -0.096 0.000 1.272 381 I CB -0.338 37.594 38.000 -0.113 0.000 1.029 381 I HN 0.294 nan 8.210 nan 0.000 0.458 382 G N 1.537 110.245 108.800 -0.152 0.000 2.149 382 G HA2 -0.211 3.752 3.960 0.004 0.000 0.235 382 G HA3 -0.211 3.752 3.960 0.004 0.000 0.235 382 G C 0.605 175.290 174.900 -0.359 0.000 1.018 382 G CA 0.154 45.138 45.100 -0.193 0.000 0.728 382 G HN 0.803 nan 8.290 nan 0.000 0.508 383 A N -1.648 120.921 122.820 -0.418 0.000 2.431 383 A HA 0.665 4.987 4.320 0.004 0.000 0.239 383 A C 1.067 178.281 177.584 -0.618 0.000 1.230 383 A CA 1.545 53.285 52.037 -0.494 0.000 0.928 383 A CB -0.012 18.784 19.000 -0.339 0.000 1.006 383 A HN 1.807 nan 8.150 nan 0.000 0.520 384 N N 0.490 118.850 118.700 -0.566 0.000 2.699 384 N HA 0.552 5.295 4.740 0.004 0.000 0.232 384 N C -0.487 174.802 175.510 -0.368 0.000 1.027 384 N CA -0.560 52.294 53.050 -0.326 0.000 0.920 384 N CB -0.170 38.231 38.487 -0.144 0.000 1.148 384 N HN 0.334 nan 8.380 nan 0.000 0.509 385 Y N 0.000 120.299 120.300 -0.001 0.000 2.660 385 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 385 Y CA 0.000 58.089 58.100 -0.019 0.000 1.940 385 Y CB 0.000 38.448 38.460 -0.020 0.000 1.050 385 Y HN 0.000 nan 8.280 nan 0.000 0.758